Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556598/Gau-21807.inp" -scrdir="/scratch/webmo-13362/556598/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 21808. 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 31-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) SCRF=(PCM,Solvent=Wat er) 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=1,6=6,7=1,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=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=1,6=6,7=1,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/5=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; ---------------------------------------------------------------------- C6H4ON2Br(-1) Hofmann Rearrangement TS of N-bromonicotinamide in water ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 4 B7 5 A6 6 D5 0 H 2 B8 1 A7 6 D6 0 H 1 B9 2 A8 3 D7 0 N 5 B10 6 A9 1 D8 0 C 11 B11 5 A10 6 D9 0 O 12 B12 11 A11 5 D10 0 Br 5 B13 6 A12 1 D11 0 Variables: B1 1.39928 B2 1.39936 B3 1.39415 B4 1.40219 B5 1.39403 B6 1.08594 B7 1.08596 B8 1.08623 B9 1.08634 B10 1.91764 B11 1.26871 B12 1.22079 B13 4.41407 A1 120.24793 A2 120.08942 A3 119.4399 A4 120.0652 A5 120.71461 A6 119.86206 A7 119.87202 A8 120.11287 A9 115.85202 A10 57.7084 A11 152.21232 A12 117.49001 D1 -0.07081 D2 -1.08251 D3 0.09314 D4 -179.39229 D5 -178.29126 D6 179.58244 D7 -179.40014 D8 -151.87487 D9 -104.82487 D10 179.90293 D11 -162.07086 Add virtual bond connecting atoms C12 and C5 Dist= 3.10D+00. Add virtual bond connecting atoms Br14 and N11 Dist= 4.80D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3993 estimate D2E/DX2 ! ! R2 R(1,6) 1.394 estimate D2E/DX2 ! ! R3 R(1,10) 1.0863 estimate D2E/DX2 ! ! R4 R(2,3) 1.3994 estimate D2E/DX2 ! ! R5 R(2,9) 1.0862 estimate D2E/DX2 ! ! R6 R(3,4) 1.3942 estimate D2E/DX2 ! ! R7 R(4,5) 1.4022 estimate D2E/DX2 ! ! R8 R(4,8) 1.086 estimate D2E/DX2 ! ! R9 R(5,6) 1.4022 estimate D2E/DX2 ! ! R10 R(5,12) 1.6394 estimate D2E/DX2 ! ! R11 R(6,7) 1.0859 estimate D2E/DX2 ! ! R12 R(11,12) 1.2687 estimate D2E/DX2 ! ! R13 R(11,14) 2.5402 estimate D2E/DX2 ! ! R14 R(12,13) 1.2208 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0652 estimate D2E/DX2 ! ! A2 A(2,1,10) 120.1129 estimate D2E/DX2 ! ! A3 A(6,1,10) 119.82 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2479 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.872 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.8781 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0894 estimate D2E/DX2 ! ! A8 A(3,4,5) 119.4399 estimate D2E/DX2 ! ! A9 A(3,4,8) 120.6959 estimate D2E/DX2 ! ! A10 A(5,4,8) 119.8621 estimate D2E/DX2 ! ! A11 A(4,5,6) 120.6475 estimate D2E/DX2 ! ! A12 A(4,5,12) 118.7572 estimate D2E/DX2 ! ! A13 A(6,5,12) 118.7132 estimate D2E/DX2 ! ! A14 A(1,6,5) 119.4727 estimate D2E/DX2 ! ! A15 A(1,6,7) 120.7146 estimate D2E/DX2 ! ! A16 A(5,6,7) 119.8113 estimate D2E/DX2 ! ! A17 A(12,11,14) 106.0762 estimate D2E/DX2 ! ! A18 A(5,12,11) 81.4313 estimate D2E/DX2 ! ! A19 A(5,12,13) 126.3563 estimate D2E/DX2 ! ! A20 A(11,12,13) 152.2123 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0931 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.5824 estimate D2E/DX2 ! ! D3 D(10,1,2,3) -179.4001 estimate D2E/DX2 ! ! D4 D(10,1,2,9) 0.0892 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 1.0387 estimate D2E/DX2 ! ! D6 D(2,1,6,7) -179.3923 estimate D2E/DX2 ! ! D7 D(10,1,6,5) -179.4665 estimate D2E/DX2 ! ! D8 D(10,1,6,7) 0.1025 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0708 estimate D2E/DX2 ! ! D10 D(9,2,3,4) -179.5601 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -1.0825 estimate D2E/DX2 ! ! D12 D(2,3,4,8) 179.449 estimate D2E/DX2 ! ! D13 D(3,4,5,6) 2.2358 estimate D2E/DX2 ! ! D14 D(3,4,5,12) -161.9506 estimate D2E/DX2 ! ! D15 D(8,4,5,6) -178.2913 estimate D2E/DX2 ! ! D16 D(8,4,5,12) 17.5223 estimate D2E/DX2 ! ! D17 D(4,5,6,1) -2.2144 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 178.2127 estimate D2E/DX2 ! ! D19 D(12,5,6,1) 161.9789 estimate D2E/DX2 ! ! D20 D(12,5,6,7) -17.5941 estimate D2E/DX2 ! ! D21 D(4,5,12,11) -98.2254 estimate D2E/DX2 ! ! D22 D(4,5,12,13) 81.8308 estimate D2E/DX2 ! ! D23 D(6,5,12,11) 97.2791 estimate D2E/DX2 ! ! D24 D(6,5,12,13) -82.6647 estimate D2E/DX2 ! ! D25 D(14,11,12,5) -179.312 estimate D2E/DX2 ! ! D26 D(14,11,12,13) 0.591 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= 70 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 1.399285 3 7 0 1.208843 0.000000 2.104203 4 6 0 2.420298 -0.001491 1.414248 5 6 0 2.414940 -0.026054 0.012288 6 6 0 1.206468 -0.001961 -0.698387 7 1 0 1.218819 0.007921 -1.784210 8 1 0 3.364131 0.007475 1.951285 9 1 0 -0.941873 0.008395 1.940296 10 1 0 -0.939676 0.009838 -0.545023 11 7 0 3.915995 0.785258 -0.862901 12 6 0 3.782196 -0.473240 -0.773923 13 8 0 4.156882 -1.616499 -0.981055 14 35 0 6.072832 1.174282 -2.147118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399285 0.000000 3 N 2.426720 1.399361 0.000000 4 C 2.803202 2.420345 1.394153 0.000000 5 C 2.415112 2.785027 2.414841 1.402186 0.000000 6 C 1.394028 2.419875 2.802592 2.436516 1.402157 7 H 2.160784 3.408844 3.888434 3.416691 2.158533 8 H 3.889080 3.409125 2.160719 1.085960 2.159120 9 H 2.156836 1.086227 2.156969 3.403090 3.871252 10 H 1.086341 2.159495 3.410957 3.889511 3.400783 11 N 4.086104 4.590112 4.092555 2.835752 1.917641 12 C 3.889463 4.387687 3.889693 2.620193 1.639358 13 O 4.566750 5.055566 4.563202 3.370675 2.559415 14 Br 6.547392 7.129881 6.565901 5.235148 4.414070 6 7 8 9 10 6 C 0.000000 7 H 1.085938 0.000000 8 H 3.417069 4.307701 0.000000 9 H 3.402664 4.305872 4.306018 0.000000 10 H 2.151649 2.488912 4.975370 2.485320 0.000000 11 N 2.826360 2.954289 2.971387 5.662182 4.927459 12 C 2.619577 2.796981 2.798683 5.469533 4.752035 13 O 3.375140 3.451958 3.444468 6.096874 5.367494 14 Br 5.211897 5.005352 5.049298 8.201971 7.286831 11 12 13 14 11 N 0.000000 12 C 1.268715 0.000000 13 O 2.416697 1.220792 0.000000 14 Br 2.540178 3.137994 3.580367 0.000000 Stoichiometry C6H4BrN2O(1-) Framework group C1[X(C6H4BrN2O)] Deg. of freedom 36 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 3.400341 1.225279 -0.087881 2 6 0 4.087898 0.053924 -0.424321 3 7 0 3.404194 -1.163753 -0.513887 4 6 0 2.033145 -1.215382 -0.266457 5 6 0 1.353265 -0.043240 0.094059 6 6 0 2.029483 1.183217 0.161702 7 1 0 1.483645 2.087462 0.414021 8 1 0 1.491155 -2.153396 -0.341861 9 1 0 5.154802 0.091470 -0.624802 10 1 0 3.931477 2.171062 -0.028492 11 7 0 -0.502017 0.049965 -0.381953 12 6 0 -0.117540 -0.172013 0.806550 13 8 0 -0.332610 -0.390233 1.988268 14 35 0 -3.041000 0.072316 -0.307316 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8577821 0.3405521 0.3398249 Standard basis: 6-31G(d) (6D, 7F) There are 173 symmetry adapted cartesian basis functions of A symmetry. There are 173 symmetry adapted basis functions of A symmetry. 173 basis functions, 351 primitive gaussians, 173 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 642.5988339669 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 3.400341 1.225279 -0.087881 2 C 2 1.9255 1.100 4.087898 0.053924 -0.424321 3 N 3 1.8300 1.100 3.404194 -1.163753 -0.513887 4 C 4 1.9255 1.100 2.033145 -1.215382 -0.266457 5 C 5 1.9255 1.100 1.353265 -0.043240 0.094059 6 C 6 1.9255 1.100 2.029483 1.183217 0.161702 7 H 7 1.4430 1.100 1.483645 2.087462 0.414021 8 H 8 1.4430 1.100 1.491155 -2.153396 -0.341861 9 H 9 1.4430 1.100 5.154802 0.091470 -0.624802 10 H 10 1.4430 1.100 3.931477 2.171062 -0.028492 11 N 11 1.8300 1.100 -0.502017 0.049965 -0.381953 12 C 12 1.9255 1.100 -0.117540 -0.172013 0.806550 13 O 13 1.7500 1.100 -0.332610 -0.390233 1.988268 14 Br 14 2.0945 1.100 -3.041000 0.072316 -0.307316 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 173 RedAO= T EigKep= 7.63D-04 NBF= 173 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 173 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7441875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1549. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1560 1412. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1549. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1574 1262. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -2987.55327277 A.U. after 14 cycles NFock= 14 Conv=0.58D-08 -V/T= 2.0067 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.82023 -61.78238 -56.30226 -56.30070 -56.30068 Alpha occ. eigenvalues -- -19.12937 -14.35810 -14.35215 -10.28522 -10.24487 Alpha occ. eigenvalues -- -10.24219 -10.23866 -10.22027 -10.20974 -8.49302 Alpha occ. eigenvalues -- -6.44184 -6.43710 -6.43706 -2.55835 -2.55710 Alpha occ. eigenvalues -- -2.55707 -2.55331 -2.55331 -1.03185 -0.93123 Alpha occ. eigenvalues -- -0.90225 -0.80119 -0.76383 -0.66308 -0.64196 Alpha occ. eigenvalues -- -0.62528 -0.53342 -0.50109 -0.49085 -0.46307 Alpha occ. eigenvalues -- -0.44621 -0.41074 -0.40378 -0.39767 -0.38877 Alpha occ. eigenvalues -- -0.38352 -0.31170 -0.28636 -0.27260 -0.25647 Alpha occ. eigenvalues -- -0.24976 -0.22633 -0.22224 -0.21908 Alpha virt. eigenvalues -- -0.07655 -0.03964 0.00956 0.07135 0.09821 Alpha virt. eigenvalues -- 0.12636 0.14463 0.15365 0.18190 0.20932 Alpha virt. eigenvalues -- 0.21804 0.22906 0.27643 0.30204 0.31808 Alpha virt. eigenvalues -- 0.33556 0.37984 0.40257 0.45116 0.47192 Alpha virt. eigenvalues -- 0.50528 0.50583 0.51583 0.53053 0.53158 Alpha virt. eigenvalues -- 0.53591 0.54028 0.54307 0.54735 0.56640 Alpha virt. eigenvalues -- 0.57215 0.58384 0.59258 0.60496 0.61155 Alpha virt. eigenvalues -- 0.64019 0.64408 0.67204 0.69047 0.70254 Alpha virt. eigenvalues -- 0.73178 0.79415 0.80955 0.82227 0.82756 Alpha virt. eigenvalues -- 0.84003 0.85001 0.85386 0.86620 0.88677 Alpha virt. eigenvalues -- 0.90192 0.95332 0.97393 0.99100 1.02407 Alpha virt. eigenvalues -- 1.05038 1.06625 1.10553 1.12840 1.17889 Alpha virt. eigenvalues -- 1.21610 1.24575 1.30842 1.34340 1.39094 Alpha virt. eigenvalues -- 1.41651 1.42600 1.45894 1.46428 1.47515 Alpha virt. eigenvalues -- 1.50921 1.53995 1.57445 1.60007 1.66874 Alpha virt. eigenvalues -- 1.70974 1.71787 1.77021 1.78198 1.78845 Alpha virt. eigenvalues -- 1.84914 1.87570 1.89668 1.91407 1.93416 Alpha virt. eigenvalues -- 1.98116 2.02682 2.05839 2.11046 2.14177 Alpha virt. eigenvalues -- 2.14725 2.15601 2.23162 2.25942 2.29604 Alpha virt. eigenvalues -- 2.30329 2.38919 2.42798 2.47758 2.52700 Alpha virt. eigenvalues -- 2.61396 2.63353 2.65527 2.68201 2.69018 Alpha virt. eigenvalues -- 2.69823 2.78276 2.84518 2.89100 2.94833 Alpha virt. eigenvalues -- 3.01167 3.13781 3.31659 3.80185 3.99395 Alpha virt. eigenvalues -- 4.06463 4.08422 4.20605 4.25671 4.39511 Alpha virt. eigenvalues -- 4.53343 4.62163 8.65355 72.22194 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.931549 0.506728 -0.020939 -0.028507 -0.021678 0.514568 2 C 0.506728 4.809936 0.418105 -0.067003 -0.027946 -0.035898 3 N -0.020939 0.418105 6.818738 0.410257 -0.012919 -0.055076 4 C -0.028507 -0.067003 0.410257 4.869400 0.470589 -0.049353 5 C -0.021678 -0.027946 -0.012919 0.470589 5.109949 0.499805 6 C 0.514568 -0.035898 -0.055076 -0.049353 0.499805 4.934529 7 H -0.039226 0.004331 -0.000259 0.004661 -0.043740 0.365797 8 H 0.000076 0.003207 -0.040515 0.374942 -0.054038 0.003692 9 H -0.051450 0.377682 -0.043444 0.003387 0.000326 0.003466 10 H 0.353113 -0.036281 0.004668 0.000221 0.005713 -0.040048 11 N 0.001022 0.000030 0.000635 -0.010621 -0.091064 -0.013758 12 C 0.002907 0.000101 0.002341 -0.023207 0.227816 -0.031890 13 O -0.000034 0.000008 -0.000015 -0.000835 -0.054035 -0.000768 14 Br 0.000004 -0.000000 0.000001 0.000037 0.007447 0.000005 7 8 9 10 11 12 1 C -0.039226 0.000076 -0.051450 0.353113 0.001022 0.002907 2 C 0.004331 0.003207 0.377682 -0.036281 0.000030 0.000101 3 N -0.000259 -0.040515 -0.043444 0.004668 0.000635 0.002341 4 C 0.004661 0.374942 0.003387 0.000221 -0.010621 -0.023207 5 C -0.043740 -0.054038 0.000326 0.005713 -0.091064 0.227816 6 C 0.365797 0.003692 0.003466 -0.040048 -0.013758 -0.031890 7 H 0.532309 -0.000145 -0.000147 -0.005546 0.001400 -0.001942 8 H -0.000145 0.524128 -0.000080 0.000018 0.002584 0.000852 9 H -0.000147 -0.000080 0.529148 -0.001755 0.000001 0.000005 10 H -0.005546 0.000018 -0.001755 0.549563 -0.000009 -0.000041 11 N 0.001400 0.002584 0.000001 -0.000009 7.291751 0.248565 12 C -0.001942 0.000852 0.000005 -0.000041 0.248565 4.460073 13 O 0.000036 -0.000018 -0.000000 0.000001 -0.063961 0.570265 14 Br -0.000070 -0.000039 0.000000 -0.000000 0.022501 0.005689 13 14 1 C -0.000034 0.000004 2 C 0.000008 -0.000000 3 N -0.000015 0.000001 4 C -0.000835 0.000037 5 C -0.054035 0.007447 6 C -0.000768 0.000005 7 H 0.000036 -0.000070 8 H -0.000018 -0.000039 9 H -0.000000 0.000000 10 H 0.000001 -0.000000 11 N -0.063961 0.022501 12 C 0.570265 0.005689 13 O 8.095311 -0.001797 14 Br -0.001797 35.644607 Mulliken charges: 1 1 C -0.148133 2 C 0.047002 3 N -0.481578 4 C 0.046033 5 C -0.016224 6 C -0.095071 7 H 0.182541 8 H 0.185336 9 H 0.182860 10 H 0.170385 11 N -0.389075 12 C 0.538467 13 O -0.544156 14 Br -0.678386 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022251 2 C 0.229862 3 N -0.481578 4 C 0.231369 5 C -0.016224 6 C 0.087470 11 N -0.389075 12 C 0.538467 13 O -0.544156 14 Br -0.678386 Electronic spatial extent (au): = 2968.5538 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 11.7227 Y= 2.7144 Z= -0.7347 Tot= 12.0553 Quadrupole moment (field-independent basis, Debye-Ang): XX= -98.5442 YY= -68.6119 ZZ= -82.2507 XY= 11.1686 XZ= -1.2127 YZ= 1.4103 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.4086 YY= 14.5237 ZZ= 0.8849 XY= 11.1686 XZ= -1.2127 YZ= 1.4103 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 42.7741 YYY= 9.8235 ZZZ= -18.1574 XYY= -26.1412 XXY= 41.1539 XXZ= 9.2936 XZZ= -26.9095 YZZ= 4.2737 YYZ= 2.2010 XYZ= -4.8338 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3004.5299 YYYY= -292.2932 ZZZZ= -303.3465 XXXY= 172.2674 XXXZ= -20.4333 YYYX= 36.6966 YYYZ= -0.8088 ZZZX= 28.4416 ZZZY= 3.9365 XXYY= -568.8895 XXZZ= -562.9927 YYZZ= -101.5965 XXYZ= -19.0102 YYXZ= 16.8417 ZZXY= -0.8137 N-N= 6.425988339669D+02 E-N=-8.405805186157D+03 KE= 2.967759564700D+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 -0.002940033 0.000086101 -0.000394065 2 6 0.056749437 -0.000256916 0.000212074 3 7 0.001454843 0.000728375 -0.017412589 4 6 -0.058925670 -0.000467887 0.001282134 5 6 0.001812256 -0.001142334 -0.000740059 6 6 -0.000109972 -0.000245775 0.003880584 7 1 -0.000037990 -0.000069633 0.000266757 8 1 -0.004479074 0.000017958 0.006677344 9 1 0.004924481 0.000021112 0.006690743 10 1 -0.000338082 0.000106468 0.000252144 11 7 0.003222424 0.001920832 -0.001725783 12 6 0.002226019 -0.002026097 -0.000822689 13 8 -0.001519660 0.001657171 0.000693764 14 35 -0.002038978 -0.000329376 0.001139640 ------------------------------------------------------------------- Cartesian Forces: Max 0.058925670 RMS 0.013094392 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.049373677 RMS 0.010564449 Search for a saddle point. Step number 1 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.01685 0.01811 0.01951 0.01979 Eigenvalues --- 0.02048 0.02109 0.02111 0.02137 0.02145 Eigenvalues --- 0.03428 0.04705 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.21260 0.21997 0.23171 0.23189 Eigenvalues --- 0.24129 0.25000 0.25000 0.25000 0.35239 Eigenvalues --- 0.35252 0.35284 0.35286 0.41486 0.42505 Eigenvalues --- 0.45441 0.45510 0.45996 0.46614 0.76688 Eigenvalues --- 0.95033 Eigenvectors required to have negative eigenvalues: D21 D22 D23 D24 A13 1 -0.50000 -0.50000 -0.50000 -0.50000 -0.00000 A12 D14 D17 D20 D26 1 0.00000 0.00000 0.00000 -0.00000 -0.00000 RFO step: Lambda0=2.340125628D-03 Lambda=-1.78534257D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07078203 RMS(Int)= 0.00200682 Iteration 2 RMS(Cart)= 0.00322866 RMS(Int)= 0.00006139 Iteration 3 RMS(Cart)= 0.00000453 RMS(Int)= 0.00006134 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64427 -0.00173 0.00000 -0.00354 -0.00354 2.64072 R2 2.63433 -0.00790 0.00000 -0.01225 -0.01219 2.62214 R3 2.05289 0.00017 0.00000 0.00047 0.00047 2.05335 R4 2.64441 -0.04783 0.00000 -0.10471 -0.10477 2.53964 R5 2.05267 -0.00094 0.00000 -0.00253 -0.00253 2.05014 R6 2.63457 -0.04937 0.00000 -0.10611 -0.10617 2.52840 R7 2.64975 -0.00089 0.00000 -0.00197 -0.00197 2.64778 R8 2.05217 -0.00060 0.00000 -0.00161 -0.00161 2.05056 R9 2.64969 -0.00794 0.00000 -0.01281 -0.01275 2.63694 R10 3.09794 0.00156 0.00000 0.00678 0.00678 3.10472 R11 2.05213 -0.00026 0.00000 -0.00071 -0.00071 2.05142 R12 2.39752 0.00179 0.00000 0.00228 0.00228 2.39980 R13 4.80024 -0.00236 0.00000 -0.03640 -0.03640 4.76384 R14 2.30696 -0.00215 0.00000 -0.00222 -0.00222 2.30474 A1 2.09553 -0.00717 0.00000 -0.02169 -0.02162 2.07392 A2 2.09637 0.00321 0.00000 0.00870 0.00866 2.10503 A3 2.09125 0.00397 0.00000 0.01298 0.01294 2.10420 A4 2.09872 0.01863 0.00000 0.07015 0.07010 2.16882 A5 2.09216 -0.00087 0.00000 0.01243 0.01246 2.10462 A6 2.09227 -0.01777 0.00000 -0.08259 -0.08257 2.00970 A7 2.09596 -0.01104 0.00000 -0.06364 -0.06381 2.03215 A8 2.08462 0.01872 0.00000 0.06983 0.06978 2.15440 A9 2.10654 -0.01760 0.00000 -0.08123 -0.08121 2.02533 A10 2.09199 -0.00112 0.00000 0.01144 0.01146 2.10345 A11 2.10570 -0.00753 0.00000 -0.02215 -0.02209 2.08361 A12 2.07270 0.00327 0.00000 0.00906 0.00906 2.08176 A13 2.07194 0.00418 0.00000 0.01219 0.01214 2.08408 A14 2.08519 -0.01161 0.00000 -0.03230 -0.03218 2.05302 A15 2.10687 0.00578 0.00000 0.01603 0.01596 2.12283 A16 2.09110 0.00583 0.00000 0.01629 0.01623 2.10733 A17 1.85138 0.00032 0.00000 0.00119 0.00119 1.85257 A18 1.42124 0.00226 0.00000 0.00843 0.00843 1.42967 A19 2.20533 -0.00224 0.00000 -0.00835 -0.00835 2.19698 A20 2.65661 -0.00002 0.00000 -0.00008 -0.00008 2.65653 D1 0.00163 0.00005 0.00000 0.00059 0.00064 0.00227 D2 3.13430 -0.00013 0.00000 -0.00083 -0.00075 3.13355 D3 -3.13112 0.00023 0.00000 0.00183 0.00180 -3.12932 D4 0.00156 0.00004 0.00000 0.00041 0.00041 0.00197 D5 0.01813 0.00012 0.00000 -0.00194 -0.00200 0.01613 D6 -3.13099 0.00028 0.00000 0.00139 0.00128 -3.12971 D7 -3.13228 -0.00006 0.00000 -0.00319 -0.00318 -3.13547 D8 0.00179 0.00011 0.00000 0.00013 0.00009 0.00188 D9 -0.00124 -0.00027 0.00000 -0.00271 -0.00260 -0.00383 D10 -3.13391 -0.00016 0.00000 -0.00178 -0.00171 -3.13562 D11 -0.01889 0.00004 0.00000 0.00518 0.00513 -0.01376 D12 3.13198 -0.00003 0.00000 0.00034 0.00038 3.13236 D13 0.03902 0.00018 0.00000 -0.00631 -0.00646 0.03257 D14 -2.82657 -0.00024 0.00000 -0.00463 -0.00480 -2.83138 D15 -3.11177 0.00016 0.00000 -0.00202 -0.00198 -3.11375 D16 0.30582 -0.00026 0.00000 -0.00034 -0.00033 0.30549 D17 -0.03865 0.00028 0.00000 0.00645 0.00632 -0.03233 D18 3.11040 0.00011 0.00000 0.00315 0.00307 3.11347 D19 2.82706 0.00056 0.00000 0.00429 0.00418 2.83124 D20 -0.30708 0.00039 0.00000 0.00099 0.00093 -0.30614 D21 -1.71436 -0.00059 0.00000 -0.12104 -0.12103 -1.83539 D22 1.42822 -0.00057 0.00000 -0.12039 -0.12038 1.30784 D23 1.69784 0.00087 0.00000 -0.11390 -0.11391 1.58393 D24 -1.44277 0.00090 0.00000 -0.11325 -0.11326 -1.55603 D25 -3.12958 0.00008 0.00000 0.00160 0.00160 -3.12798 D26 0.01031 0.00003 0.00000 0.00046 0.00046 0.01078 Item Value Threshold Converged? Maximum Force 0.049374 0.000450 NO RMS Force 0.010564 0.000300 NO Maximum Displacement 0.242994 0.001800 NO RMS Displacement 0.070925 0.001200 NO Predicted change in Energy=-9.281791D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023237 0.019629 -0.016523 2 6 0 0.066526 -0.009191 1.379919 3 7 0 1.200070 -0.033670 2.101442 4 6 0 2.345915 -0.034080 1.410646 5 6 0 2.403466 -0.026802 0.010703 6 6 0 1.217488 0.020959 -0.723016 7 1 0 1.237104 0.053757 -1.807906 8 1 0 3.257244 -0.044909 1.999564 9 1 0 -0.849702 -0.003489 1.960845 10 1 0 -0.928431 0.049987 -0.540048 11 7 0 3.880015 0.787736 -0.928110 12 6 0 3.798430 -0.465274 -0.738352 13 8 0 4.221189 -1.603571 -0.852468 14 35 0 6.007304 1.162843 -2.227706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397409 0.000000 3 N 2.423541 1.343919 0.000000 4 C 2.726633 2.279732 1.337969 0.000000 5 C 2.380837 2.708569 2.412342 1.401144 0.000000 6 C 1.387577 2.397490 2.825040 2.414310 1.395410 7 H 2.164184 3.396533 3.910501 3.405327 2.161996 8 H 3.811505 3.250525 2.059725 1.085109 2.164447 9 H 2.161606 1.084888 2.054811 3.242781 3.792980 10 H 1.086588 2.163265 3.393374 3.812298 3.377982 11 N 4.036795 4.528221 4.127348 2.915240 1.930036 12 C 3.874048 4.315343 3.873265 2.629433 1.642945 13 O 4.577815 4.978637 4.507476 3.331912 2.556441 14 Br 6.481151 7.048508 6.578956 5.298679 4.406062 6 7 8 9 10 6 C 0.000000 7 H 1.085562 0.000000 8 H 3.402555 4.311325 0.000000 9 H 3.387770 4.308308 4.107338 0.000000 10 H 2.153901 2.509387 4.896785 2.502703 0.000000 11 N 2.778320 2.880580 3.106833 5.598422 4.880166 12 C 2.626389 2.823779 2.822370 5.394816 4.758995 13 O 3.417321 3.544625 3.390089 6.015724 5.417606 14 Br 5.148818 4.915395 5.185683 8.119287 7.224338 11 12 13 14 11 N 0.000000 12 C 1.269921 0.000000 13 O 2.416707 1.219618 0.000000 14 Br 2.520915 3.122189 3.568548 0.000000 Stoichiometry C6H4BrN2O(1-) Framework group C1[X(C6H4BrN2O)] Deg. of freedom 36 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 3.340771 1.228975 0.309591 2 6 0 4.018374 0.205177 -0.357825 3 7 0 3.434161 -0.914155 -0.818160 4 6 0 2.118314 -1.030008 -0.605353 5 6 0 1.357882 -0.067049 0.071151 6 6 0 1.975865 1.099522 0.523232 7 1 0 1.402701 1.871739 1.026829 8 1 0 1.651514 -1.931988 -0.987439 9 1 0 5.084063 0.280153 -0.546686 10 1 0 3.871218 2.115189 0.647119 11 7 0 -0.509785 0.202164 -0.334295 12 6 0 -0.118197 -0.479488 0.663056 13 8 0 -0.326462 -1.158115 1.654802 14 35 0 -3.029328 0.176314 -0.255262 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8898973 0.3459836 0.3410388 Standard basis: 6-31G(d) (6D, 7F) There are 173 symmetry adapted cartesian basis functions of A symmetry. There are 173 symmetry adapted basis functions of A symmetry. 173 basis functions, 351 primitive gaussians, 173 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 646.6811776986 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 3.340771 1.228975 0.309591 2 C 2 1.9255 1.100 4.018374 0.205177 -0.357825 3 N 3 1.8300 1.100 3.434161 -0.914155 -0.818160 4 C 4 1.9255 1.100 2.118314 -1.030008 -0.605353 5 C 5 1.9255 1.100 1.357882 -0.067049 0.071151 6 C 6 1.9255 1.100 1.975865 1.099522 0.523232 7 H 7 1.4430 1.100 1.402701 1.871739 1.026829 8 H 8 1.4430 1.100 1.651514 -1.931988 -0.987439 9 H 9 1.4430 1.100 5.084063 0.280153 -0.546686 10 H 10 1.4430 1.100 3.871218 2.115189 0.647119 11 N 11 1.8300 1.100 -0.509785 0.202164 -0.334295 12 C 12 1.9255 1.100 -0.118197 -0.479488 0.663056 13 O 13 1.7500 1.100 -0.326462 -1.158115 1.654802 14 Br 14 2.0945 1.100 -3.029328 0.176314 -0.255262 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 173 RedAO= T EigKep= 7.63D-04 NBF= 173 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 173 Initial guess from the checkpoint file: "/scratch/webmo-13362/556598/Gau-21808.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.984050 -0.177864 0.000698 -0.003144 Ang= -20.49 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7328907. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1555. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1555 1409. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1555. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1555 1409. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -2987.56155270 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0066 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 -0.005033017 0.000292931 -0.000121107 2 6 -0.001152357 -0.000008484 0.002039211 3 7 0.000151114 0.000389930 -0.005075747 4 6 0.001590053 0.001158537 0.001731273 5 6 0.003488608 -0.003063259 -0.003696853 6 6 -0.000666537 -0.000904562 0.001060352 7 1 0.000162536 -0.000125146 0.000204389 8 1 0.002809413 -0.000431322 -0.000056056 9 1 -0.002842497 0.000069006 -0.000312741 10 1 -0.000063077 -0.000006593 0.001540626 11 7 0.006355958 0.003075560 -0.000736386 12 6 -0.002319080 0.000021520 0.002078317 13 8 0.000095185 0.000128222 -0.000101552 14 35 -0.002576302 -0.000596340 0.001446272 ------------------------------------------------------------------- Cartesian Forces: Max 0.006355958 RMS 0.002122864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005124801 RMS 0.001951348 Search for a saddle point. Step number 2 out of a maximum of 70 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 --- -0.00260 0.01689 0.01809 0.01949 0.01978 Eigenvalues --- 0.02044 0.02108 0.02110 0.02137 0.02198 Eigenvalues --- 0.03429 0.04658 0.15968 0.15999 0.16000 Eigenvalues --- 0.16528 0.21265 0.21956 0.23066 0.23763 Eigenvalues --- 0.24692 0.24998 0.25000 0.26608 0.35240 Eigenvalues --- 0.35266 0.35286 0.35411 0.41438 0.42173 Eigenvalues --- 0.45468 0.45785 0.46040 0.48331 0.76757 Eigenvalues --- 0.95033 Eigenvectors required to have negative eigenvalues: D24 D22 D23 D21 R13 1 -0.53314 -0.52035 -0.46292 -0.45013 -0.10163 D26 D25 A13 D16 D14 1 0.07204 -0.05004 0.03443 -0.03277 -0.03170 RFO step: Lambda0=6.472522590D-04 Lambda=-1.02347802D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08282930 RMS(Int)= 0.00933659 Iteration 2 RMS(Cart)= 0.01113139 RMS(Int)= 0.00044928 Iteration 3 RMS(Cart)= 0.00023902 RMS(Int)= 0.00041550 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00041550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64072 -0.00110 0.00000 -0.00372 -0.00373 2.63699 R2 2.62214 0.00506 0.00000 0.01709 0.01708 2.63922 R3 2.05335 -0.00069 0.00000 -0.00304 -0.00304 2.05031 R4 2.53964 0.00137 0.00000 0.00178 0.00179 2.54143 R5 2.05014 0.00223 0.00000 0.00986 0.00986 2.06000 R6 2.52840 0.00162 0.00000 0.00240 0.00241 2.53081 R7 2.64778 -0.00065 0.00000 -0.00245 -0.00245 2.64533 R8 2.05056 0.00233 0.00000 0.01032 0.01032 2.06088 R9 2.63694 0.00440 0.00000 0.01513 0.01512 2.65206 R10 3.10472 -0.00063 0.00000 -0.00427 -0.00427 3.10044 R11 2.05142 -0.00020 0.00000 -0.00093 -0.00093 2.05048 R12 2.39980 0.00264 0.00000 0.00543 0.00543 2.40524 R13 4.76384 -0.00301 0.00000 -0.10899 -0.10899 4.65485 R14 2.30474 -0.00009 0.00000 -0.00018 -0.00018 2.30457 A1 2.07392 -0.00124 0.00000 -0.00860 -0.00862 2.06530 A2 2.10503 -0.00079 0.00000 -0.00971 -0.00970 2.09533 A3 2.10420 0.00203 0.00000 0.01830 0.01831 2.12251 A4 2.16882 -0.00251 0.00000 -0.01391 -0.01390 2.15492 A5 2.10462 -0.00058 0.00000 -0.00753 -0.00753 2.09709 A6 2.00970 0.00309 0.00000 0.02145 0.02144 2.03114 A7 2.03215 0.00505 0.00000 0.02750 0.02754 2.05969 A8 2.15440 -0.00167 0.00000 -0.00908 -0.00907 2.14533 A9 2.02533 0.00245 0.00000 0.01688 0.01687 2.04220 A10 2.10345 -0.00077 0.00000 -0.00780 -0.00781 2.09564 A11 2.08361 -0.00215 0.00000 -0.01329 -0.01336 2.07025 A12 2.08176 -0.00293 0.00000 -0.01759 -0.01768 2.06409 A13 2.08408 0.00512 0.00000 0.03488 0.03492 2.11900 A14 2.05302 0.00252 0.00000 0.01774 0.01770 2.07072 A15 2.12283 -0.00108 0.00000 -0.00714 -0.00714 2.11570 A16 2.10733 -0.00143 0.00000 -0.01057 -0.01056 2.09677 A17 1.85257 -0.00047 0.00000 -0.00292 -0.00292 1.84965 A18 1.42967 0.00431 0.00000 0.02753 0.02579 1.45546 A19 2.19698 -0.00194 0.00000 -0.01251 -0.01430 2.18268 A20 2.65653 -0.00237 0.00000 -0.01479 -0.01641 2.64011 D1 0.00227 0.00007 0.00000 -0.00099 -0.00106 0.00121 D2 3.13355 0.00008 0.00000 0.00030 0.00026 3.13381 D3 -3.12932 -0.00004 0.00000 -0.00030 -0.00033 -3.12965 D4 0.00197 -0.00003 0.00000 0.00098 0.00099 0.00295 D5 0.01613 -0.00014 0.00000 -0.00562 -0.00561 0.01052 D6 -3.12971 -0.00015 0.00000 0.00297 0.00306 -3.12665 D7 -3.13547 -0.00004 0.00000 -0.00647 -0.00653 3.14119 D8 0.00188 -0.00006 0.00000 0.00212 0.00215 0.00403 D9 -0.00383 0.00005 0.00000 0.00071 0.00072 -0.00312 D10 -3.13562 0.00005 0.00000 -0.00037 -0.00041 -3.13603 D11 -0.01376 -0.00010 0.00000 0.00654 0.00665 -0.00711 D12 3.13236 -0.00019 0.00000 0.00694 0.00712 3.13948 D13 0.03257 -0.00005 0.00000 -0.01385 -0.01381 0.01876 D14 -2.83138 -0.00107 0.00000 -0.03550 -0.03523 -2.86661 D15 -3.11375 0.00005 0.00000 -0.01420 -0.01422 -3.12797 D16 0.30549 -0.00097 0.00000 -0.03585 -0.03565 0.26984 D17 -0.03233 0.00010 0.00000 0.01240 0.01245 -0.01987 D18 3.11347 0.00012 0.00000 0.00388 0.00387 3.11734 D19 2.83124 -0.00017 0.00000 0.02564 0.02586 2.85710 D20 -0.30614 -0.00015 0.00000 0.01713 0.01727 -0.28887 D21 -1.83539 0.00205 0.00000 -0.16358 -0.16315 -1.99853 D22 1.30784 0.00098 0.00000 -0.24064 -0.24097 1.06686 D23 1.58393 0.00220 0.00000 -0.17749 -0.17716 1.40677 D24 -1.55603 0.00113 0.00000 -0.25455 -0.25498 -1.81101 D25 -3.12798 -0.00068 0.00000 -0.05520 -0.05462 3.10058 D26 0.01078 0.00119 0.00000 0.07877 0.07819 0.08897 Item Value Threshold Converged? Maximum Force 0.005125 0.000450 NO RMS Force 0.001951 0.000300 NO Maximum Displacement 0.403302 0.001800 NO RMS Displacement 0.089372 0.001200 NO Predicted change in Energy=-1.303824D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008615 0.051905 -0.018385 2 6 0 0.049282 -0.015159 1.374845 3 7 0 1.191770 -0.083663 2.081028 4 6 0 2.348684 -0.091077 1.406436 5 6 0 2.414878 -0.039296 0.009114 6 6 0 1.217458 0.046271 -0.717812 7 1 0 1.240983 0.110525 -1.800721 8 1 0 3.265027 -0.144962 1.995296 9 1 0 -0.876205 -0.005406 1.950789 10 1 0 -0.945079 0.116723 -0.531654 11 7 0 3.831629 0.779385 -1.065032 12 6 0 3.828978 -0.444969 -0.717240 13 8 0 4.369016 -1.535604 -0.639050 14 35 0 5.934817 1.129253 -2.298626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395437 0.000000 3 N 2.413664 1.344866 0.000000 4 C 2.743444 2.300872 1.339246 0.000000 5 C 2.408148 2.731638 2.406406 1.399847 0.000000 6 C 1.396614 2.397420 2.801972 2.410594 1.403409 7 H 2.167692 3.394138 3.886915 3.399044 2.162401 8 H 3.833782 3.277624 2.075934 1.090571 2.163062 9 H 2.159592 1.090106 2.073549 3.271631 3.821319 10 H 1.084978 2.154272 3.381181 3.827303 3.406770 11 N 4.029905 4.570607 4.196595 3.010811 1.957348 12 C 3.915413 4.341389 3.862087 2.612759 1.640683 13 O 4.681720 5.002762 4.427398 3.217517 2.545135 14 Br 6.440501 7.031614 6.568793 5.298777 4.368197 6 7 8 9 10 6 C 0.000000 7 H 1.085069 0.000000 8 H 3.404418 4.309498 0.000000 9 H 3.392274 4.309264 4.143822 0.000000 10 H 2.171678 2.527734 4.917209 2.486399 0.000000 11 N 2.737135 2.774898 3.246700 5.645775 4.851861 12 C 2.657321 2.860109 2.786736 5.426817 4.810568 13 O 3.527159 3.720727 3.176863 6.046578 5.566087 14 Br 5.091689 4.828850 5.214324 8.107712 7.174982 11 12 13 14 11 N 0.000000 12 C 1.272796 0.000000 13 O 2.414419 1.219524 0.000000 14 Br 2.463242 3.068145 3.508189 0.000000 Stoichiometry C6H4BrN2O(1-) Framework group C1[X(C6H4BrN2O)] Deg. of freedom 36 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 3.322600 1.247032 0.388751 2 6 0 4.025399 0.263287 -0.308072 3 7 0 3.450421 -0.844096 -0.809838 4 6 0 2.134152 -1.008180 -0.625196 5 6 0 1.342646 -0.086050 0.069618 6 6 0 1.949709 1.073080 0.577011 7 1 0 1.355241 1.815114 1.099857 8 1 0 1.684485 -1.910747 -1.040547 9 1 0 5.096573 0.372427 -0.478384 10 1 0 3.840872 2.124762 0.760454 11 7 0 -0.544628 0.316370 -0.258201 12 6 0 -0.145032 -0.561970 0.571769 13 8 0 -0.362755 -1.475783 1.349446 14 35 0 -3.005501 0.215303 -0.220113 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9292213 0.3523125 0.3403706 Standard basis: 6-31G(d) (6D, 7F) There are 173 symmetry adapted cartesian basis functions of A symmetry. There are 173 symmetry adapted basis functions of A symmetry. 173 basis functions, 351 primitive gaussians, 173 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 649.0591463647 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 3.322600 1.247032 0.388751 2 C 2 1.9255 1.100 4.025399 0.263287 -0.308072 3 N 3 1.8300 1.100 3.450421 -0.844096 -0.809838 4 C 4 1.9255 1.100 2.134152 -1.008180 -0.625196 5 C 5 1.9255 1.100 1.342646 -0.086050 0.069618 6 C 6 1.9255 1.100 1.949709 1.073080 0.577011 7 H 7 1.4430 1.100 1.355241 1.815114 1.099857 8 H 8 1.4430 1.100 1.684485 -1.910747 -1.040547 9 H 9 1.4430 1.100 5.096573 0.372427 -0.478384 10 H 10 1.4430 1.100 3.840872 2.124762 0.760454 11 N 11 1.8300 1.100 -0.544628 0.316370 -0.258201 12 C 12 1.9255 1.100 -0.145032 -0.561970 0.571769 13 O 13 1.7500 1.100 -0.362755 -1.475783 1.349446 14 Br 14 2.0945 1.100 -3.005501 0.215303 -0.220113 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 173 RedAO= T EigKep= 7.62D-04 NBF= 173 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 173 Initial guess from the checkpoint file: "/scratch/webmo-13362/556598/Gau-21808.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998283 -0.058548 0.001507 -0.000175 Ang= -6.72 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7207500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1539. Iteration 1 A*A^-1 deviation from orthogonality is 1.50D-15 for 1548 1547. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1539. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 932 716. Error on total polarization charges = 0.00968 SCF Done: E(RB3LYP) = -2987.56108062 A.U. after 14 cycles NFock= 14 Conv=0.61D-08 -V/T= 2.0066 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 0.003191133 0.000562380 -0.000954952 2 6 0.001750558 0.000088428 0.000751905 3 7 0.000276710 0.000227621 0.001180975 4 6 0.000002928 0.002387100 0.001605846 5 6 -0.006391469 -0.007935409 -0.008837132 6 6 -0.001802698 -0.001475933 0.004300791 7 1 0.000116721 -0.000494423 -0.000050386 8 1 -0.001644872 -0.000676803 -0.000047362 9 1 0.001604668 -0.000080005 -0.000076549 10 1 0.000137706 -0.000050374 -0.000982104 11 7 0.013822945 0.005986936 -0.006420427 12 6 -0.007922828 0.004994679 0.010904360 13 8 0.001068362 -0.003195106 -0.003117248 14 35 -0.004209862 -0.000339092 0.001742284 ------------------------------------------------------------------- Cartesian Forces: Max 0.013822945 RMS 0.004238130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013111448 RMS 0.002843851 Search for a saddle point. Step number 3 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.00301 0.01708 0.01809 0.01950 0.01980 Eigenvalues --- 0.02031 0.02104 0.02111 0.02136 0.02340 Eigenvalues --- 0.03460 0.04654 0.15971 0.15999 0.16000 Eigenvalues --- 0.16571 0.21266 0.21953 0.23061 0.23932 Eigenvalues --- 0.24737 0.24939 0.25231 0.26532 0.35240 Eigenvalues --- 0.35267 0.35286 0.35431 0.41445 0.42199 Eigenvalues --- 0.45476 0.45790 0.46046 0.48474 0.76813 Eigenvalues --- 0.95049 Eigenvectors required to have negative eigenvalues: D23 D24 D21 D22 R13 1 -0.48862 -0.48759 -0.39287 -0.39183 -0.31548 D16 D14 A18 D19 D20 1 -0.14519 -0.13305 0.12982 0.12191 0.10120 RFO step: Lambda0=4.487003472D-04 Lambda=-2.44879683D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09271171 RMS(Int)= 0.00490682 Iteration 2 RMS(Cart)= 0.00622158 RMS(Int)= 0.00004357 Iteration 3 RMS(Cart)= 0.00003060 RMS(Int)= 0.00003674 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63699 0.00114 0.00000 0.00186 0.00186 2.63886 R2 2.63922 -0.00358 0.00000 -0.00800 -0.00800 2.63122 R3 2.05031 0.00034 0.00000 0.00135 0.00135 2.05166 R4 2.54143 -0.00233 0.00000 -0.00208 -0.00208 2.53935 R5 2.06000 -0.00140 0.00000 -0.00450 -0.00450 2.05550 R6 2.53081 -0.00247 0.00000 -0.00238 -0.00238 2.52843 R7 2.64533 0.00214 0.00000 0.00168 0.00168 2.64701 R8 2.06088 -0.00137 0.00000 -0.00467 -0.00467 2.05621 R9 2.65206 -0.00357 0.00000 -0.00727 -0.00727 2.64478 R10 3.10044 -0.00085 0.00000 0.00111 0.00111 3.10155 R11 2.05048 0.00002 0.00000 0.00037 0.00037 2.05085 R12 2.40524 0.00675 0.00000 -0.00075 -0.00075 2.40449 R13 4.65485 -0.00452 0.00000 0.02196 0.02196 4.67681 R14 2.30457 0.00313 0.00000 0.00059 0.00059 2.30516 A1 2.06530 0.00065 0.00000 0.00352 0.00352 2.06881 A2 2.09533 0.00062 0.00000 0.00437 0.00438 2.09971 A3 2.12251 -0.00127 0.00000 -0.00789 -0.00789 2.11462 A4 2.15492 0.00110 0.00000 0.00683 0.00683 2.16176 A5 2.09709 0.00026 0.00000 0.00353 0.00353 2.10061 A6 2.03114 -0.00136 0.00000 -0.01036 -0.01036 2.02078 A7 2.05969 -0.00253 0.00000 -0.01303 -0.01302 2.04667 A8 2.14533 0.00157 0.00000 0.00517 0.00518 2.15051 A9 2.04220 -0.00167 0.00000 -0.00877 -0.00877 2.03343 A10 2.09564 0.00010 0.00000 0.00359 0.00359 2.09923 A11 2.07025 -0.00021 0.00000 0.00506 0.00506 2.07531 A12 2.06409 -0.00421 0.00000 0.00465 0.00465 2.06873 A13 2.11900 0.00459 0.00000 -0.01009 -0.01009 2.10891 A14 2.07072 -0.00058 0.00000 -0.00760 -0.00760 2.06311 A15 2.11570 0.00042 0.00000 0.00328 0.00328 2.11898 A16 2.09677 0.00015 0.00000 0.00432 0.00433 2.10109 A17 1.84965 0.00216 0.00000 0.00247 0.00247 1.85212 A18 1.45546 0.01311 0.00000 -0.00145 -0.00161 1.45385 A19 2.18268 -0.00466 0.00000 0.00301 0.00284 2.18553 A20 2.64011 -0.00827 0.00000 0.00155 0.00138 2.64150 D1 0.00121 0.00003 0.00000 0.00019 0.00018 0.00139 D2 3.13381 0.00015 0.00000 0.00011 0.00011 3.13392 D3 -3.12965 -0.00016 0.00000 -0.00014 -0.00014 -3.12979 D4 0.00295 -0.00004 0.00000 -0.00021 -0.00021 0.00274 D5 0.01052 -0.00021 0.00000 0.00078 0.00078 0.01130 D6 -3.12665 -0.00023 0.00000 -0.00068 -0.00068 -3.12732 D7 3.14119 -0.00001 0.00000 0.00119 0.00119 -3.14080 D8 0.00403 -0.00002 0.00000 -0.00027 -0.00027 0.00376 D9 -0.00312 0.00016 0.00000 -0.00010 -0.00010 -0.00322 D10 -3.13603 0.00004 0.00000 -0.00010 -0.00010 -3.13613 D11 -0.00711 -0.00014 0.00000 -0.00100 -0.00100 -0.00811 D12 3.13948 -0.00016 0.00000 -0.00117 -0.00116 3.13832 D13 0.01876 -0.00004 0.00000 0.00209 0.00209 0.02085 D14 -2.86661 -0.00145 0.00000 0.00522 0.00523 -2.86138 D15 -3.12797 -0.00003 0.00000 0.00222 0.00222 -3.12575 D16 0.26984 -0.00144 0.00000 0.00536 0.00536 0.27521 D17 -0.01987 0.00024 0.00000 -0.00180 -0.00179 -0.02167 D18 3.11734 0.00026 0.00000 -0.00036 -0.00035 3.11698 D19 2.85710 0.00033 0.00000 -0.00270 -0.00269 2.85441 D20 -0.28887 0.00035 0.00000 -0.00126 -0.00125 -0.29013 D21 -1.99853 0.00230 0.00000 0.18605 0.18605 -1.81249 D22 1.06686 0.00329 0.00000 0.20997 0.20998 1.27685 D23 1.40677 0.00163 0.00000 0.18688 0.18687 1.59364 D24 -1.81101 0.00263 0.00000 0.21080 0.21080 -1.60021 D25 3.10058 0.00281 0.00000 0.02052 0.02053 3.12111 D26 0.08897 -0.00044 0.00000 -0.02035 -0.02035 0.06862 Item Value Threshold Converged? Maximum Force 0.013111 0.000450 NO RMS Force 0.002844 0.000300 NO Maximum Displacement 0.364755 0.001800 NO RMS Displacement 0.094317 0.001200 NO Predicted change in Energy=-1.008742D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001255 0.017008 -0.007747 2 6 0 0.066073 -0.000048 1.387067 3 7 0 1.215358 -0.025910 2.082897 4 6 0 2.355544 -0.039397 1.382893 5 6 0 2.396383 -0.037352 -0.017249 6 6 0 1.192139 0.005108 -0.729120 7 1 0 1.196452 0.030668 -1.814076 8 1 0 3.278680 -0.057127 1.958629 9 1 0 -0.845710 0.015802 1.979974 10 1 0 -0.960153 0.048804 -0.511143 11 7 0 3.896158 0.801356 -0.951416 12 6 0 3.799093 -0.452992 -0.761170 13 8 0 4.249402 -1.584451 -0.832070 14 35 0 6.039180 1.152457 -2.138481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396423 0.000000 3 N 2.417991 1.343765 0.000000 4 C 2.734911 2.289813 1.337988 0.000000 5 C 2.395763 2.720999 2.409473 1.400739 0.000000 6 C 1.392381 2.397144 2.812284 2.411657 1.399559 7 H 2.165989 3.394998 3.897429 3.401325 2.161723 8 H 3.822779 3.263553 2.067296 1.088102 2.164008 9 H 2.160645 1.087722 2.064058 3.256928 3.808266 10 H 1.085691 2.158409 3.386366 3.819555 3.393772 11 N 4.083624 4.558541 4.132567 2.920506 1.955870 12 C 3.900272 4.330764 3.866110 2.617613 1.641271 13 O 4.614211 4.993510 4.486815 3.298477 2.547770 14 Br 6.502754 7.031057 6.517502 5.233523 4.380096 6 7 8 9 10 6 C 0.000000 7 H 1.085265 0.000000 8 H 3.403163 4.310067 0.000000 9 H 3.390005 4.308766 4.125090 0.000000 10 H 2.163743 2.519704 4.907005 2.493963 0.000000 11 N 2.827569 2.937100 3.096228 5.629872 4.933957 12 C 2.647091 2.848908 2.797292 5.413671 4.792153 13 O 3.447341 3.590745 3.326112 6.035609 5.469002 14 Br 5.176535 4.981532 5.086233 8.102800 7.270278 11 12 13 14 11 N 0.000000 12 C 1.272400 0.000000 13 O 2.414767 1.219839 0.000000 14 Br 2.474861 3.080980 3.521460 0.000000 Stoichiometry C6H4BrN2O(1-) Framework group C1[X(C6H4BrN2O)] Deg. of freedom 36 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 3.384730 1.212028 0.251530 2 6 0 4.018536 0.146181 -0.390545 3 7 0 3.386004 -0.969880 -0.790563 4 6 0 2.072520 -1.050175 -0.548647 5 6 0 1.348740 -0.041570 0.100143 6 6 0 2.017249 1.121957 0.497719 7 1 0 1.475406 1.928173 0.981684 8 1 0 1.572186 -1.957650 -0.880491 9 1 0 5.084291 0.188277 -0.603932 10 1 0 3.950742 2.092298 0.540456 11 7 0 -0.538638 0.239407 -0.329137 12 6 0 -0.138186 -0.402050 0.694178 13 8 0 -0.354582 -1.080189 1.684787 14 35 0 -3.011402 0.159586 -0.265839 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9143208 0.3479727 0.3435197 Standard basis: 6-31G(d) (6D, 7F) There are 173 symmetry adapted cartesian basis functions of A symmetry. There are 173 symmetry adapted basis functions of A symmetry. 173 basis functions, 351 primitive gaussians, 173 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 648.4507948245 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 3.384730 1.212028 0.251530 2 C 2 1.9255 1.100 4.018536 0.146181 -0.390545 3 N 3 1.8300 1.100 3.386004 -0.969880 -0.790563 4 C 4 1.9255 1.100 2.072520 -1.050175 -0.548647 5 C 5 1.9255 1.100 1.348740 -0.041570 0.100143 6 C 6 1.9255 1.100 2.017249 1.121957 0.497719 7 H 7 1.4430 1.100 1.475406 1.928173 0.981684 8 H 8 1.4430 1.100 1.572186 -1.957650 -0.880491 9 H 9 1.4430 1.100 5.084291 0.188277 -0.603932 10 H 10 1.4430 1.100 3.950742 2.092298 0.540456 11 N 11 1.8300 1.100 -0.538638 0.239407 -0.329137 12 C 12 1.9255 1.100 -0.138186 -0.402050 0.694178 13 O 13 1.7500 1.100 -0.354582 -1.080189 1.684787 14 Br 14 2.0945 1.100 -3.011402 0.159586 -0.265839 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 173 RedAO= T EigKep= 7.62D-04 NBF= 173 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 173 Initial guess from the checkpoint file: "/scratch/webmo-13362/556598/Gau-21808.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.996719 0.080860 -0.001988 0.003044 Ang= 9.29 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7188912. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 666. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1284 640. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 316. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1292 637. Error on total polarization charges = 0.00967 SCF Done: E(RB3LYP) = -2987.56242788 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0066 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 -0.000434704 0.000260876 -0.000380137 2 6 -0.000082511 0.000069548 0.001167688 3 7 0.000107019 0.000139013 -0.000928776 4 6 0.000165956 0.001169110 0.001054083 5 6 0.000132793 -0.006154086 -0.004243737 6 6 0.000529509 0.000079480 0.001615553 7 1 -0.000094625 -0.000251586 -0.000286783 8 1 0.000494840 -0.000201608 -0.000233475 9 1 -0.000517973 0.000060832 -0.000277221 10 1 0.000078521 -0.000102126 0.000104503 11 7 0.009259685 0.004643356 -0.005698141 12 6 -0.006369139 0.002809784 0.009069700 13 8 0.000624310 -0.001943393 -0.002939220 14 35 -0.003893680 -0.000579200 0.001975961 ------------------------------------------------------------------- Cartesian Forces: Max 0.009259685 RMS 0.002958203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008066117 RMS 0.001713760 Search for a saddle point. Step number 4 out of a maximum of 70 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 --- -0.01471 0.00740 0.01773 0.01843 0.01951 Eigenvalues --- 0.01980 0.02103 0.02110 0.02137 0.02419 Eigenvalues --- 0.03454 0.04179 0.15958 0.16000 0.16002 Eigenvalues --- 0.16618 0.20876 0.21841 0.22285 0.23369 Eigenvalues --- 0.24425 0.24888 0.24976 0.25970 0.35240 Eigenvalues --- 0.35267 0.35288 0.35441 0.41451 0.42152 Eigenvalues --- 0.45471 0.45784 0.46051 0.48989 0.76259 Eigenvalues --- 0.94969 Eigenvectors required to have negative eigenvalues: R13 D24 D14 D16 D19 1 0.72674 0.26354 0.25506 0.25388 -0.22999 A18 D23 D20 D26 A20 1 -0.22425 0.19824 -0.19211 -0.14992 0.14977 RFO step: Lambda0=2.486481457D-03 Lambda=-2.03098173D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10149680 RMS(Int)= 0.01377843 Iteration 2 RMS(Cart)= 0.02025050 RMS(Int)= 0.00058517 Iteration 3 RMS(Cart)= 0.00034957 RMS(Int)= 0.00050626 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00050626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63886 0.00022 0.00000 -0.00063 -0.00069 2.63817 R2 2.63122 0.00045 0.00000 0.00036 0.00035 2.63157 R3 2.05166 -0.00012 0.00000 0.00030 0.00030 2.05196 R4 2.53935 0.00001 0.00000 0.00493 0.00487 2.54421 R5 2.05550 0.00028 0.00000 -0.00023 -0.00023 2.05526 R6 2.52843 0.00012 0.00000 0.00522 0.00522 2.53365 R7 2.64701 0.00054 0.00000 -0.00288 -0.00283 2.64418 R8 2.05621 0.00030 0.00000 -0.00055 -0.00055 2.05566 R9 2.64478 -0.00056 0.00000 0.00016 0.00023 2.64501 R10 3.10155 -0.00268 0.00000 -0.00240 -0.00240 3.09916 R11 2.05085 0.00028 0.00000 0.00103 0.00103 2.05188 R12 2.40449 0.00501 0.00000 -0.00768 -0.00768 2.39681 R13 4.67681 -0.00440 0.00000 0.14958 0.14958 4.82639 R14 2.30516 0.00219 0.00000 -0.00182 -0.00182 2.30334 A1 2.06881 0.00005 0.00000 0.00245 0.00243 2.07124 A2 2.09971 -0.00008 0.00000 0.00014 0.00015 2.09986 A3 2.11462 0.00003 0.00000 -0.00260 -0.00259 2.11202 A4 2.16176 -0.00062 0.00000 -0.00052 -0.00059 2.16117 A5 2.10061 -0.00022 0.00000 0.00009 0.00012 2.10073 A6 2.02078 0.00084 0.00000 0.00038 0.00040 2.02119 A7 2.04667 0.00052 0.00000 -0.00153 -0.00154 2.04513 A8 2.15051 0.00001 0.00000 -0.00218 -0.00209 2.14842 A9 2.03343 0.00047 0.00000 0.00277 0.00271 2.03615 A10 2.09923 -0.00048 0.00000 -0.00056 -0.00062 2.09861 A11 2.07531 -0.00049 0.00000 0.00480 0.00441 2.07972 A12 2.06873 -0.00102 0.00000 0.02195 0.02106 2.08980 A13 2.10891 0.00164 0.00000 -0.04047 -0.04076 2.06815 A14 2.06311 0.00052 0.00000 -0.00354 -0.00348 2.05964 A15 2.11898 -0.00035 0.00000 -0.00060 -0.00071 2.11827 A16 2.10109 -0.00016 0.00000 0.00419 0.00407 2.10516 A17 1.85212 0.00043 0.00000 -0.00683 -0.00683 1.84529 A18 1.45385 0.00807 0.00000 -0.04821 -0.04964 1.40421 A19 2.18553 -0.00253 0.00000 0.02277 0.02137 2.20689 A20 2.64150 -0.00540 0.00000 0.03177 0.03029 2.67179 D1 0.00139 0.00000 0.00000 0.00248 0.00235 0.00374 D2 3.13392 0.00001 0.00000 -0.00408 -0.00420 3.12972 D3 -3.12979 -0.00005 0.00000 0.00405 0.00410 -3.12569 D4 0.00274 -0.00005 0.00000 -0.00251 -0.00245 0.00029 D5 0.01130 0.00004 0.00000 0.01451 0.01463 0.02593 D6 -3.12732 -0.00005 0.00000 -0.00531 -0.00499 -3.13231 D7 -3.14080 0.00010 0.00000 0.01294 0.01289 -3.12792 D8 0.00376 0.00000 0.00000 -0.00688 -0.00673 -0.00297 D9 -0.00322 0.00001 0.00000 -0.00531 -0.00536 -0.00858 D10 -3.13613 0.00001 0.00000 0.00098 0.00092 -3.13521 D11 -0.00811 -0.00007 0.00000 -0.00944 -0.00923 -0.01734 D12 3.13832 -0.00013 0.00000 -0.01782 -0.01741 3.12090 D13 0.02085 0.00010 0.00000 0.02654 0.02644 0.04729 D14 -2.86138 -0.00070 0.00000 0.09033 0.09128 -2.77010 D15 -3.12575 0.00017 0.00000 0.03523 0.03491 -3.09084 D16 0.27521 -0.00063 0.00000 0.09903 0.09975 0.37496 D17 -0.02167 -0.00008 0.00000 -0.02809 -0.02815 -0.04982 D18 3.11698 0.00001 0.00000 -0.00848 -0.00870 3.10828 D19 2.85441 0.00032 0.00000 -0.08366 -0.08282 2.77159 D20 -0.29013 0.00041 0.00000 -0.06406 -0.06336 -0.35349 D21 -1.81249 0.00054 0.00000 0.16989 0.17093 -1.64156 D22 1.27685 0.00185 0.00000 0.24220 0.24150 1.51834 D23 1.59364 0.00007 0.00000 0.22776 0.22846 1.82211 D24 -1.60021 0.00138 0.00000 0.30007 0.29904 -1.30117 D25 3.12111 0.00182 0.00000 0.01391 0.01486 3.13597 D26 0.06862 -0.00114 0.00000 -0.10584 -0.10679 -0.03817 Item Value Threshold Converged? Maximum Force 0.008066 0.000450 NO RMS Force 0.001714 0.000300 NO Maximum Displacement 0.468736 0.001800 NO RMS Displacement 0.118143 0.001200 NO Predicted change in Energy= 2.485511D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000413 -0.031570 0.003716 2 6 0 0.077807 -0.016295 1.397543 3 7 0 1.235401 0.030359 2.083422 4 6 0 2.369867 0.053344 1.369229 5 6 0 2.393344 0.010787 -0.029169 6 6 0 1.182694 -0.001440 -0.731506 7 1 0 1.173257 -0.003142 -1.817273 8 1 0 3.299430 0.111117 1.931282 9 1 0 -0.828519 -0.027902 1.998633 10 1 0 -0.965750 -0.054896 -0.491309 11 7 0 3.944884 0.776974 -0.812851 12 6 0 3.753226 -0.476778 -0.805452 13 8 0 4.058187 -1.624481 -1.080114 14 35 0 6.185613 1.127849 -1.987165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396058 0.000000 3 N 2.419547 1.346340 0.000000 4 C 2.736083 2.293293 1.340751 0.000000 5 C 2.393532 2.719918 2.409202 1.399242 0.000000 6 C 1.392569 2.398718 2.815601 2.413601 1.399679 7 H 2.166189 3.396355 3.901334 3.404242 2.164746 8 H 3.823530 3.268021 2.071203 1.087809 2.162042 9 H 2.160286 1.087598 2.066483 3.260740 3.807083 10 H 1.085848 2.158302 3.388448 3.820950 3.391372 11 N 4.108451 4.524312 4.035731 2.786717 1.899599 12 C 3.864785 4.309749 3.865517 2.631340 1.640004 13 O 4.491946 4.956659 4.551327 3.415378 2.559353 14 Br 6.600345 7.076058 6.502211 5.194213 4.411675 6 7 8 9 10 6 C 0.000000 7 H 1.085810 0.000000 8 H 3.403480 4.311071 0.000000 9 H 3.391067 4.309160 4.130838 0.000000 10 H 2.162490 2.517183 4.907980 2.493867 0.000000 11 N 2.870930 3.049485 2.896591 5.598003 4.990964 12 C 2.615157 2.811468 2.835712 5.390433 4.748200 13 O 3.320279 3.390422 3.557601 5.992299 5.296247 14 Br 5.280262 5.141178 4.971722 8.149870 7.401247 11 12 13 14 11 N 0.000000 12 C 1.268339 0.000000 13 O 2.418937 1.218877 0.000000 14 Br 2.554015 3.144484 3.594996 0.000000 Stoichiometry C6H4BrN2O(1-) Framework group C1[X(C6H4BrN2O)] Deg. of freedom 36 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 3.454163 0.894947 -0.731463 2 6 0 4.028700 -0.297002 -0.286331 3 7 0 3.331230 -1.299088 0.281111 4 6 0 2.010613 -1.119777 0.427501 5 6 0 1.351000 0.051708 0.039670 6 6 0 2.081006 1.071636 -0.581569 7 1 0 1.587465 1.977666 -0.919961 8 1 0 1.452224 -1.942527 0.868649 9 1 0 5.096681 -0.468496 -0.399810 10 1 0 4.069381 1.660318 -1.194907 11 7 0 -0.493565 -0.177804 -0.351966 12 6 0 -0.105577 0.420731 0.696798 13 8 0 -0.298243 1.031290 1.733986 14 35 0 -3.045797 -0.150643 -0.260500 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9029264 0.3438299 0.3392474 Standard basis: 6-31G(d) (6D, 7F) There are 173 symmetry adapted cartesian basis functions of A symmetry. There are 173 symmetry adapted basis functions of A symmetry. 173 basis functions, 351 primitive gaussians, 173 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 645.3450019200 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 3.454163 0.894947 -0.731463 2 C 2 1.9255 1.100 4.028700 -0.297002 -0.286331 3 N 3 1.8300 1.100 3.331230 -1.299088 0.281111 4 C 4 1.9255 1.100 2.010613 -1.119777 0.427501 5 C 5 1.9255 1.100 1.351000 0.051708 0.039670 6 C 6 1.9255 1.100 2.081006 1.071636 -0.581569 7 H 7 1.4430 1.100 1.587465 1.977666 -0.919961 8 H 8 1.4430 1.100 1.452224 -1.942527 0.868649 9 H 9 1.4430 1.100 5.096681 -0.468496 -0.399810 10 H 10 1.4430 1.100 4.069381 1.660318 -1.194907 11 N 11 1.8300 1.100 -0.493565 -0.177804 -0.351966 12 C 12 1.9255 1.100 -0.105577 0.420731 0.696798 13 O 13 1.7500 1.100 -0.298243 1.031290 1.733986 14 Br 14 2.0945 1.100 -3.045797 -0.150643 -0.260500 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 173 RedAO= T EigKep= 7.63D-04 NBF= 173 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 173 Initial guess from the checkpoint file: "/scratch/webmo-13362/556598/Gau-21808.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.881774 0.471656 -0.001714 0.003576 Ang= 56.29 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7375872. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 313. Iteration 1 A*A^-1 deviation from orthogonality is 1.51D-15 for 1195 125. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 313. Iteration 1 A^-1*A deviation from orthogonality is 1.23D-15 for 1015 219. Error on total polarization charges = 0.00976 SCF Done: E(RB3LYP) = -2987.56175305 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0066 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 -0.000038594 0.000820599 -0.002124148 2 6 0.002745245 0.000224250 0.002968315 3 7 0.000440227 0.000911328 -0.003161561 4 6 -0.003840691 -0.000432103 0.004196692 5 6 0.000122425 -0.000896974 -0.000985706 6 6 -0.001279672 0.000122253 0.000735898 7 1 -0.000030467 -0.000279381 -0.000022870 8 1 0.000371481 -0.000757356 -0.000437298 9 1 -0.000366906 -0.000301121 -0.000226553 10 1 0.000235201 0.000047214 0.000191326 11 7 -0.000458342 -0.000119739 -0.000471605 12 6 0.003291844 -0.000872482 -0.002190585 13 8 -0.000715113 0.001656714 0.001344002 14 35 -0.000476637 -0.000123202 0.000184093 ------------------------------------------------------------------- Cartesian Forces: Max 0.004196692 RMS 0.001485437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002926654 RMS 0.000818364 Search for a saddle point. Step number 5 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01532 0.00999 0.01766 0.01853 0.01950 Eigenvalues --- 0.01983 0.02101 0.02110 0.02137 0.02624 Eigenvalues --- 0.03460 0.04137 0.15962 0.15999 0.16003 Eigenvalues --- 0.16748 0.20929 0.21806 0.22292 0.23275 Eigenvalues --- 0.24449 0.24945 0.25007 0.26231 0.35239 Eigenvalues --- 0.35267 0.35288 0.35432 0.41217 0.41806 Eigenvalues --- 0.45494 0.45809 0.46052 0.48737 0.76260 Eigenvalues --- 0.94953 Eigenvectors required to have negative eigenvalues: R13 D14 D16 D24 A18 1 -0.74766 -0.25163 -0.24932 -0.23762 0.23400 D19 D20 D23 D26 A20 1 0.21754 0.18494 -0.17569 0.16533 -0.15454 RFO step: Lambda0=1.049970822D-04 Lambda=-2.55278841D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02435375 RMS(Int)= 0.00033594 Iteration 2 RMS(Cart)= 0.00067355 RMS(Int)= 0.00004694 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00004694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63817 0.00131 0.00000 0.00204 0.00204 2.64021 R2 2.63157 -0.00091 0.00000 -0.00165 -0.00165 2.62993 R3 2.05196 -0.00030 0.00000 -0.00065 -0.00065 2.05130 R4 2.54421 -0.00239 0.00000 -0.00429 -0.00429 2.53992 R5 2.05526 0.00018 0.00000 0.00023 0.00023 2.05550 R6 2.53365 -0.00293 0.00000 -0.00522 -0.00522 2.52843 R7 2.64418 0.00206 0.00000 0.00370 0.00370 2.64788 R8 2.05566 0.00005 0.00000 -0.00015 -0.00015 2.05551 R9 2.64501 0.00053 0.00000 0.00320 0.00320 2.64821 R10 3.09916 0.00170 0.00000 0.01728 0.01728 3.11644 R11 2.05188 0.00002 0.00000 -0.00060 -0.00060 2.05128 R12 2.39681 -0.00029 0.00000 -0.00485 -0.00485 2.39196 R13 4.82639 -0.00053 0.00000 0.09595 0.09595 4.92234 R14 2.30334 -0.00206 0.00000 -0.00379 -0.00379 2.29956 A1 2.07124 -0.00024 0.00000 -0.00068 -0.00068 2.07056 A2 2.09986 0.00005 0.00000 0.00056 0.00055 2.10041 A3 2.11202 0.00019 0.00000 0.00018 0.00018 2.11220 A4 2.16117 0.00020 0.00000 0.00042 0.00041 2.16158 A5 2.10073 -0.00051 0.00000 -0.00138 -0.00138 2.09935 A6 2.02119 0.00031 0.00000 0.00105 0.00104 2.02223 A7 2.04513 0.00057 0.00000 0.00155 0.00156 2.04669 A8 2.14842 0.00052 0.00000 0.00110 0.00110 2.14953 A9 2.03615 0.00033 0.00000 0.00195 0.00194 2.03809 A10 2.09861 -0.00084 0.00000 -0.00304 -0.00304 2.09557 A11 2.07972 -0.00108 0.00000 -0.00289 -0.00291 2.07681 A12 2.08980 0.00027 0.00000 0.00096 0.00091 2.09070 A13 2.06815 0.00095 0.00000 -0.00235 -0.00239 2.06576 A14 2.05964 0.00004 0.00000 0.00068 0.00069 2.06033 A15 2.11827 -0.00005 0.00000 -0.00003 -0.00004 2.11823 A16 2.10516 0.00002 0.00000 -0.00060 -0.00061 2.10456 A17 1.84529 0.00004 0.00000 -0.00104 -0.00104 1.84425 A18 1.40421 -0.00064 0.00000 -0.02570 -0.02574 1.37848 A19 2.20689 -0.00037 0.00000 0.00578 0.00575 2.21264 A20 2.67179 0.00101 0.00000 0.01953 0.01947 2.69126 D1 0.00374 0.00009 0.00000 0.00477 0.00476 0.00850 D2 3.12972 0.00025 0.00000 0.01244 0.01244 -3.14102 D3 -3.12569 -0.00002 0.00000 -0.00095 -0.00095 -3.12664 D4 0.00029 0.00014 0.00000 0.00672 0.00672 0.00701 D5 0.02593 -0.00018 0.00000 -0.00620 -0.00620 0.01972 D6 -3.13231 0.00004 0.00000 -0.00263 -0.00263 -3.13494 D7 -3.12792 -0.00006 0.00000 -0.00044 -0.00044 -3.12836 D8 -0.00297 0.00015 0.00000 0.00313 0.00313 0.00016 D9 -0.00858 -0.00007 0.00000 -0.00237 -0.00237 -0.01094 D10 -3.13521 -0.00021 0.00000 -0.00971 -0.00971 3.13826 D11 -0.01734 0.00013 0.00000 0.00167 0.00167 -0.01567 D12 3.12090 0.00015 0.00000 0.00373 0.00374 3.12464 D13 0.04729 -0.00026 0.00000 -0.00353 -0.00353 0.04376 D14 -2.77010 -0.00089 0.00000 0.01171 0.01172 -2.75838 D15 -3.09084 -0.00028 0.00000 -0.00568 -0.00568 -3.09652 D16 0.37496 -0.00092 0.00000 0.00956 0.00957 0.38453 D17 -0.04982 0.00029 0.00000 0.00574 0.00574 -0.04409 D18 3.10828 0.00008 0.00000 0.00219 0.00218 3.11047 D19 2.77159 0.00080 0.00000 -0.00870 -0.00868 2.76291 D20 -0.35349 0.00059 0.00000 -0.01225 -0.01223 -0.36572 D21 -1.64156 -0.00071 0.00000 -0.04729 -0.04716 -1.68872 D22 1.51834 -0.00054 0.00000 -0.03541 -0.03555 1.48280 D23 1.82211 -0.00097 0.00000 -0.03205 -0.03191 1.79020 D24 -1.30117 -0.00080 0.00000 -0.02016 -0.02030 -1.32147 D25 3.13597 0.00032 0.00000 0.00140 0.00155 3.13752 D26 -0.03817 -0.00005 0.00000 -0.02084 -0.02099 -0.05916 Item Value Threshold Converged? Maximum Force 0.002927 0.000450 NO RMS Force 0.000818 0.000300 NO Maximum Displacement 0.112090 0.001800 NO RMS Displacement 0.024772 0.001200 NO Predicted change in Energy=-7.604020D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003839 -0.019524 -0.000215 2 6 0 0.074547 -0.015069 1.395124 3 7 0 1.226671 0.023376 2.086246 4 6 0 2.363771 0.046151 1.381481 5 6 0 2.398275 0.013366 -0.018911 6 6 0 1.189658 0.007426 -0.728176 7 1 0 1.186293 0.011367 -1.813653 8 1 0 3.290803 0.093669 1.948496 9 1 0 -0.835494 -0.036213 1.990535 10 1 0 -0.959362 -0.037534 -0.500449 11 7 0 3.918823 0.762602 -0.825430 12 6 0 3.763412 -0.493180 -0.793189 13 8 0 4.073479 -1.642321 -1.046393 14 35 0 6.185139 1.159809 -2.046480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397137 0.000000 3 N 2.418776 1.344067 0.000000 4 C 2.735448 2.290083 1.337987 0.000000 5 C 2.394735 2.720297 2.409241 1.401200 0.000000 6 C 1.391697 2.398412 2.814711 2.414682 1.401373 7 H 2.165112 3.396016 3.900127 3.405370 2.165641 8 H 3.822881 3.265325 2.069917 1.087729 2.161885 9 H 2.160520 1.087721 2.065245 3.257765 3.807571 10 H 1.085502 2.159322 3.387247 3.819931 3.392373 11 N 4.076739 4.507116 4.033856 2.793196 1.877204 12 C 3.871375 4.315672 3.872083 2.641791 1.649149 13 O 4.504434 4.959880 4.548878 3.415934 2.569694 14 Br 6.617136 7.110858 6.554183 5.252999 4.445864 6 7 8 9 10 6 C 0.000000 7 H 1.085490 0.000000 8 H 3.403942 4.311555 0.000000 9 H 3.390360 4.308333 4.128555 0.000000 10 H 2.161520 2.516094 4.906980 2.494063 0.000000 11 N 2.833389 3.001276 2.921737 5.583127 4.954041 12 C 2.622793 2.817349 2.843341 5.395172 4.753725 13 O 3.337566 3.414559 3.549029 5.991706 5.310639 14 Br 5.293462 5.134354 5.047144 8.186407 7.407276 11 12 13 14 11 N 0.000000 12 C 1.265772 0.000000 13 O 2.419999 1.216873 0.000000 14 Br 2.604788 3.188710 3.648454 0.000000 Stoichiometry C6H4BrN2O(1-) Framework group C1[X(C6H4BrN2O)] Deg. of freedom 36 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 3.444598 0.940585 -0.710475 2 6 0 4.038915 -0.262878 -0.322588 3 7 0 3.361287 -1.296308 0.205956 4 6 0 2.042955 -1.142618 0.375036 5 6 0 1.360374 0.036089 0.046261 6 6 0 2.072504 1.093738 -0.535200 7 1 0 1.564212 2.007531 -0.826591 8 1 0 1.499896 -1.989705 0.788174 9 1 0 5.109276 -0.411178 -0.446976 10 1 0 4.045068 1.733825 -1.144667 11 7 0 -0.466707 -0.148665 -0.343016 12 6 0 -0.093413 0.365001 0.751962 13 8 0 -0.275694 0.901665 1.828784 14 35 0 -3.070587 -0.131957 -0.276308 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8682482 0.3392553 0.3361360 Standard basis: 6-31G(d) (6D, 7F) There are 173 symmetry adapted cartesian basis functions of A symmetry. There are 173 symmetry adapted basis functions of A symmetry. 173 basis functions, 351 primitive gaussians, 173 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 642.5954117899 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 3.444598 0.940585 -0.710475 2 C 2 1.9255 1.100 4.038915 -0.262878 -0.322588 3 N 3 1.8300 1.100 3.361287 -1.296308 0.205956 4 C 4 1.9255 1.100 2.042955 -1.142618 0.375036 5 C 5 1.9255 1.100 1.360374 0.036089 0.046261 6 C 6 1.9255 1.100 2.072504 1.093738 -0.535200 7 H 7 1.4430 1.100 1.564212 2.007531 -0.826591 8 H 8 1.4430 1.100 1.499896 -1.989705 0.788174 9 H 9 1.4430 1.100 5.109276 -0.411178 -0.446976 10 H 10 1.4430 1.100 4.045068 1.733825 -1.144667 11 N 11 1.8300 1.100 -0.466707 -0.148665 -0.343016 12 C 12 1.9255 1.100 -0.093413 0.365001 0.751962 13 O 13 1.7500 1.100 -0.275694 0.901665 1.828784 14 Br 14 2.0945 1.100 -3.070587 -0.131957 -0.276308 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 173 RedAO= T EigKep= 7.64D-04 NBF= 173 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 173 Initial guess from the checkpoint file: "/scratch/webmo-13362/556598/Gau-21808.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999524 -0.030813 -0.001110 -0.000687 Ang= -3.53 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7470252. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 301. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1045 309. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 317. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1168 101. Error on total polarization charges = 0.00981 SCF Done: E(RB3LYP) = -2987.56205011 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0066 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 0.000043158 -0.000077091 -0.001118669 2 6 0.000601862 -0.000139511 0.001321660 3 7 0.000438378 0.000155459 -0.001381366 4 6 -0.000275428 0.000199925 0.001786767 5 6 -0.001587137 0.002712547 -0.001179784 6 6 -0.000110952 0.000376713 0.000861903 7 1 0.000054675 -0.000034766 -0.000171533 8 1 0.000425768 -0.000461314 -0.000192255 9 1 -0.000285294 0.000272768 -0.000227934 10 1 0.000072487 0.000060204 0.000145836 11 7 -0.005445697 -0.002174800 0.003911154 12 6 0.006208055 -0.002706789 -0.005408687 13 8 -0.000695224 0.002098528 0.002115507 14 35 0.000555349 -0.000281872 -0.000462600 ------------------------------------------------------------------- Cartesian Forces: Max 0.006208055 RMS 0.001930066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007312089 RMS 0.001367591 Search for a saddle point. Step number 6 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05130 0.00848 0.01815 0.01842 0.01970 Eigenvalues --- 0.02000 0.02106 0.02137 0.02151 0.02362 Eigenvalues --- 0.03495 0.04140 0.15978 0.15998 0.16005 Eigenvalues --- 0.16779 0.20810 0.21921 0.22557 0.22941 Eigenvalues --- 0.24093 0.24948 0.24996 0.26772 0.35237 Eigenvalues --- 0.35267 0.35287 0.35409 0.41204 0.41750 Eigenvalues --- 0.45452 0.45817 0.46054 0.48690 0.76166 Eigenvalues --- 0.94824 Eigenvectors required to have negative eigenvalues: R13 A18 A20 D14 D16 1 0.76406 -0.40701 0.26408 0.16957 0.15300 D19 A19 D20 D26 R10 1 -0.15256 0.13948 -0.13840 -0.13442 0.11626 RFO step: Lambda0=5.376080035D-04 Lambda=-4.71359644D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03656244 RMS(Int)= 0.00050017 Iteration 2 RMS(Cart)= 0.00104730 RMS(Int)= 0.00006045 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00006045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64021 0.00067 0.00000 0.00063 0.00061 2.64082 R2 2.62993 -0.00043 0.00000 0.00019 0.00019 2.63012 R3 2.05130 -0.00013 0.00000 -0.00021 -0.00021 2.05109 R4 2.53992 -0.00032 0.00000 -0.00100 -0.00101 2.53891 R5 2.05550 0.00011 0.00000 0.00043 0.00043 2.05593 R6 2.52843 -0.00098 0.00000 -0.00158 -0.00158 2.52685 R7 2.64788 0.00062 0.00000 0.00071 0.00072 2.64861 R8 2.05551 0.00024 0.00000 0.00083 0.00083 2.05634 R9 2.64821 -0.00042 0.00000 -0.00194 -0.00193 2.64628 R10 3.11644 0.00134 0.00000 -0.00465 -0.00465 3.11179 R11 2.05128 0.00017 0.00000 0.00038 0.00038 2.05166 R12 2.39196 -0.00305 0.00000 0.00356 0.00356 2.39552 R13 4.92234 0.00065 0.00000 -0.08043 -0.08043 4.84190 R14 2.29956 -0.00262 0.00000 0.00091 0.00091 2.30047 A1 2.07056 -0.00018 0.00000 -0.00100 -0.00100 2.06956 A2 2.10041 -0.00001 0.00000 -0.00054 -0.00054 2.09987 A3 2.11220 0.00019 0.00000 0.00153 0.00153 2.11373 A4 2.16158 -0.00005 0.00000 -0.00009 -0.00011 2.16147 A5 2.09935 -0.00033 0.00000 -0.00122 -0.00121 2.09814 A6 2.02223 0.00038 0.00000 0.00131 0.00131 2.02354 A7 2.04669 0.00035 0.00000 0.00076 0.00076 2.04745 A8 2.14953 -0.00036 0.00000 -0.00018 -0.00015 2.14937 A9 2.03809 0.00058 0.00000 0.00067 0.00065 2.03874 A10 2.09557 -0.00022 0.00000 -0.00048 -0.00050 2.09507 A11 2.07681 0.00028 0.00000 -0.00018 -0.00026 2.07655 A12 2.09070 -0.00142 0.00000 -0.00898 -0.00919 2.08152 A13 2.06576 0.00122 0.00000 0.01764 0.01755 2.08331 A14 2.06033 -0.00003 0.00000 0.00103 0.00106 2.06138 A15 2.11823 0.00007 0.00000 0.00009 0.00007 2.11829 A16 2.10456 -0.00004 0.00000 -0.00104 -0.00107 2.10349 A17 1.84425 -0.00164 0.00000 -0.00067 -0.00067 1.84357 A18 1.37848 -0.00731 0.00000 0.01619 0.01617 1.39464 A19 2.21264 0.00270 0.00000 -0.00498 -0.00501 2.20764 A20 2.69126 0.00464 0.00000 -0.01068 -0.01071 2.68055 D1 0.00850 -0.00006 0.00000 -0.00198 -0.00201 0.00650 D2 -3.14102 -0.00016 0.00000 -0.00275 -0.00277 3.13939 D3 -3.12664 0.00001 0.00000 -0.00045 -0.00043 -3.12708 D4 0.00701 -0.00009 0.00000 -0.00121 -0.00120 0.00582 D5 0.01972 -0.00003 0.00000 -0.00310 -0.00307 0.01665 D6 -3.13494 0.00002 0.00000 0.00373 0.00380 -3.13114 D7 -3.12836 -0.00010 0.00000 -0.00466 -0.00466 -3.13302 D8 0.00016 -0.00005 0.00000 0.00217 0.00221 0.00237 D9 -0.01094 0.00008 0.00000 0.00178 0.00177 -0.00918 D10 3.13826 0.00018 0.00000 0.00252 0.00251 3.14077 D11 -0.01567 -0.00001 0.00000 0.00369 0.00373 -0.01195 D12 3.12464 0.00007 0.00000 0.00764 0.00772 3.13236 D13 0.04376 -0.00007 0.00000 -0.00876 -0.00878 0.03498 D14 -2.75838 -0.00055 0.00000 -0.04006 -0.03987 -2.79825 D15 -3.09652 -0.00015 0.00000 -0.01283 -0.01290 -3.10942 D16 0.38453 -0.00063 0.00000 -0.04413 -0.04398 0.34055 D17 -0.04409 0.00009 0.00000 0.00811 0.00810 -0.03599 D18 3.11047 0.00003 0.00000 0.00132 0.00128 3.11175 D19 2.76291 0.00005 0.00000 0.03383 0.03400 2.79691 D20 -0.36572 -0.00001 0.00000 0.02704 0.02719 -0.33854 D21 -1.68872 0.00018 0.00000 -0.03411 -0.03403 -1.72275 D22 1.48280 -0.00041 0.00000 -0.04376 -0.04379 1.43900 D23 1.79020 -0.00012 0.00000 -0.06182 -0.06179 1.72841 D24 -1.32147 -0.00071 0.00000 -0.07147 -0.07155 -1.39302 D25 3.13752 -0.00003 0.00000 0.01048 0.01055 -3.13511 D26 -0.05916 0.00064 0.00000 0.02926 0.02919 -0.02997 Item Value Threshold Converged? Maximum Force 0.007312 0.000450 NO RMS Force 0.001368 0.000300 NO Maximum Displacement 0.126182 0.001800 NO RMS Displacement 0.036137 0.001200 NO Predicted change in Energy= 3.218547D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005008 -0.005881 -0.004943 2 6 0 0.071802 -0.004801 1.390920 3 7 0 1.222072 0.011235 2.084966 4 6 0 2.361145 0.016059 1.384632 5 6 0 2.399687 -0.008772 -0.016201 6 6 0 1.193998 0.002595 -0.728362 7 1 0 1.194947 0.011837 -1.814015 8 1 0 3.287749 0.038032 1.954752 9 1 0 -0.841090 -0.009224 1.982733 10 1 0 -0.957096 -0.005685 -0.507363 11 7 0 3.909268 0.773929 -0.850138 12 6 0 3.781304 -0.485016 -0.775090 13 8 0 4.132695 -1.631149 -0.986882 14 35 0 6.118366 1.170768 -2.086021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397460 0.000000 3 N 2.418524 1.343532 0.000000 4 C 2.735467 2.289446 1.337153 0.000000 5 C 2.394707 2.720120 2.408751 1.401584 0.000000 6 C 1.391799 2.398068 2.813481 2.413950 1.400353 7 H 2.165413 3.396077 3.899075 3.404611 2.164245 8 H 3.823443 3.265280 2.069950 1.088170 2.162290 9 H 2.160265 1.087950 2.065795 3.257709 3.807673 10 H 1.085389 2.159192 3.386625 3.819796 3.392527 11 N 4.070100 4.511641 4.051859 2.822278 1.893913 12 C 3.883699 4.322339 3.869865 2.632932 1.646690 13 O 4.543512 4.978935 4.539317 3.387589 2.564691 14 Br 6.564186 7.073331 6.535697 5.243615 4.416338 6 7 8 9 10 6 C 0.000000 7 H 1.085693 0.000000 8 H 3.403549 4.310929 0.000000 9 H 3.389949 4.308269 4.129204 0.000000 10 H 2.162432 2.517724 4.907405 2.492799 0.000000 11 N 2.825328 2.979494 2.965677 5.586089 4.940323 12 C 2.633269 2.831161 2.822979 5.403563 4.770102 13 O 3.372223 3.466109 3.486159 6.015628 5.364517 14 Br 5.239968 5.065290 5.061949 8.147464 7.344274 11 12 13 14 11 N 0.000000 12 C 1.267655 0.000000 13 O 2.419301 1.217354 0.000000 14 Br 2.562225 3.149923 3.605792 0.000000 Stoichiometry C6H4BrN2O(1-) Framework group C1[X(C6H4BrN2O)] Deg. of freedom 36 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 3.414663 1.145264 -0.374392 2 6 0 4.026891 -0.110539 -0.406500 3 7 0 3.369342 -1.268342 -0.227060 4 6 0 2.054364 -1.197496 0.004869 5 6 0 1.353584 0.013971 0.080306 6 6 0 2.045089 1.212328 -0.135914 7 1 0 1.521680 2.163193 -0.110865 8 1 0 1.528332 -2.140414 0.140185 9 1 0 5.095514 -0.194060 -0.592784 10 1 0 3.999665 2.044333 -0.540279 11 7 0 -0.483828 -0.024122 -0.377268 12 6 0 -0.111054 0.051165 0.831997 13 8 0 -0.307844 0.142308 2.029877 14 35 0 -3.045207 -0.018641 -0.311634 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8671898 0.3417615 0.3408931 Standard basis: 6-31G(d) (6D, 7F) There are 173 symmetry adapted cartesian basis functions of A symmetry. There are 173 symmetry adapted basis functions of A symmetry. 173 basis functions, 351 primitive gaussians, 173 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 644.8325548578 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 3.414663 1.145264 -0.374392 2 C 2 1.9255 1.100 4.026891 -0.110539 -0.406500 3 N 3 1.8300 1.100 3.369342 -1.268342 -0.227060 4 C 4 1.9255 1.100 2.054364 -1.197496 0.004869 5 C 5 1.9255 1.100 1.353584 0.013971 0.080306 6 C 6 1.9255 1.100 2.045089 1.212328 -0.135914 7 H 7 1.4430 1.100 1.521680 2.163193 -0.110865 8 H 8 1.4430 1.100 1.528332 -2.140414 0.140185 9 H 9 1.4430 1.100 5.095514 -0.194060 -0.592784 10 H 10 1.4430 1.100 3.999665 2.044333 -0.540279 11 N 11 1.8300 1.100 -0.483828 -0.024122 -0.377268 12 C 12 1.9255 1.100 -0.111054 0.051165 0.831997 13 O 13 1.7500 1.100 -0.307844 0.142308 2.029877 14 Br 14 2.0945 1.100 -3.045207 -0.018641 -0.311634 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 173 RedAO= T EigKep= 7.63D-04 NBF= 173 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 173 Initial guess from the checkpoint file: "/scratch/webmo-13362/556598/Gau-21808.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.984172 -0.177211 0.000742 -0.001321 Ang= -20.42 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7432428. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1560. Iteration 1 A*A^-1 deviation from orthogonality is 1.59D-15 for 1560 1393. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1560. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1005 621. Error on total polarization charges = 0.00981 SCF Done: E(RB3LYP) = -2987.56200678 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0066 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 0.000097755 -0.000155468 -0.000408154 2 6 -0.000130957 0.000016245 0.000586916 3 7 0.000138042 -0.000126549 -0.000410111 4 6 0.000328866 0.000440517 0.000829721 5 6 -0.000917714 0.000384149 -0.001023806 6 6 -0.000229306 0.000222625 0.000589471 7 1 0.000009671 -0.000070298 -0.000061679 8 1 0.000158582 -0.000158124 -0.000134918 9 1 -0.000135323 0.000258934 -0.000163317 10 1 0.000007866 0.000002490 0.000047108 11 7 -0.000544893 -0.000767583 0.001586799 12 6 0.001350986 -0.000565395 -0.002551582 13 8 0.000093603 0.000684369 0.000848085 14 35 -0.000227178 -0.000165913 0.000265466 ------------------------------------------------------------------- Cartesian Forces: Max 0.002551582 RMS 0.000651749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002029734 RMS 0.000496477 Search for a saddle point. Step number 7 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04783 0.00812 0.01839 0.01844 0.01967 Eigenvalues --- 0.02003 0.02112 0.02136 0.02197 0.02347 Eigenvalues --- 0.03531 0.04649 0.15965 0.15998 0.16007 Eigenvalues --- 0.16783 0.20673 0.21902 0.22521 0.22870 Eigenvalues --- 0.24105 0.24970 0.25031 0.26529 0.35237 Eigenvalues --- 0.35267 0.35286 0.35391 0.41092 0.41745 Eigenvalues --- 0.45444 0.45820 0.46053 0.48887 0.76169 Eigenvalues --- 0.94795 Eigenvectors required to have negative eigenvalues: R13 A18 A20 D14 D19 1 0.77457 -0.39533 0.25783 0.16288 -0.14768 D16 D21 D20 A19 D26 1 0.14363 -0.13963 -0.13719 0.13539 -0.12275 RFO step: Lambda0=1.211413752D-05 Lambda=-8.97595791D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01770405 RMS(Int)= 0.00020367 Iteration 2 RMS(Cart)= 0.00025941 RMS(Int)= 0.00003038 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64082 0.00027 0.00000 0.00068 0.00068 2.64150 R2 2.63012 -0.00007 0.00000 -0.00032 -0.00032 2.62980 R3 2.05109 -0.00003 0.00000 -0.00005 -0.00005 2.05104 R4 2.53891 0.00007 0.00000 -0.00014 -0.00014 2.53876 R5 2.05593 0.00002 0.00000 -0.00006 -0.00006 2.05587 R6 2.52685 -0.00009 0.00000 -0.00041 -0.00041 2.52644 R7 2.64861 0.00045 0.00000 0.00118 0.00118 2.64979 R8 2.05634 0.00007 0.00000 0.00006 0.00006 2.05641 R9 2.64628 -0.00007 0.00000 -0.00079 -0.00079 2.64550 R10 3.11179 0.00071 0.00000 0.00143 0.00143 3.11322 R11 2.05166 0.00006 0.00000 0.00024 0.00024 2.05190 R12 2.39552 -0.00107 0.00000 0.00021 0.00021 2.39573 R13 4.84190 -0.00035 0.00000 -0.00932 -0.00932 4.83258 R14 2.30047 -0.00078 0.00000 -0.00010 -0.00010 2.30037 A1 2.06956 0.00006 0.00000 0.00034 0.00034 2.06990 A2 2.09987 -0.00008 0.00000 -0.00022 -0.00022 2.09965 A3 2.11373 0.00002 0.00000 -0.00014 -0.00014 2.11358 A4 2.16147 -0.00017 0.00000 -0.00039 -0.00039 2.16108 A5 2.09814 -0.00011 0.00000 -0.00073 -0.00073 2.09741 A6 2.02354 0.00028 0.00000 0.00111 0.00111 2.02466 A7 2.04745 0.00018 0.00000 0.00008 0.00008 2.04753 A8 2.14937 -0.00010 0.00000 0.00012 0.00012 2.14950 A9 2.03874 0.00027 0.00000 0.00092 0.00092 2.03966 A10 2.09507 -0.00016 0.00000 -0.00104 -0.00104 2.09403 A11 2.07655 -0.00005 0.00000 -0.00020 -0.00021 2.07634 A12 2.08152 -0.00093 0.00000 -0.00419 -0.00421 2.07731 A13 2.08331 0.00103 0.00000 0.00701 0.00701 2.09031 A14 2.06138 0.00008 0.00000 0.00007 0.00007 2.06146 A15 2.11829 -0.00004 0.00000 -0.00009 -0.00009 2.11820 A16 2.10349 -0.00004 0.00000 0.00001 0.00001 2.10350 A17 1.84357 -0.00040 0.00000 -0.00059 -0.00059 1.84298 A18 1.39464 -0.00203 0.00000 0.00035 0.00023 1.39487 A19 2.20764 0.00094 0.00000 0.00116 0.00103 2.20867 A20 2.68055 0.00113 0.00000 -0.00077 -0.00090 2.67965 D1 0.00650 -0.00011 0.00000 -0.00451 -0.00451 0.00198 D2 3.13939 -0.00017 0.00000 -0.00532 -0.00532 3.13407 D3 -3.12708 -0.00004 0.00000 -0.00208 -0.00208 -3.12916 D4 0.00582 -0.00011 0.00000 -0.00289 -0.00289 0.00293 D5 0.01665 0.00005 0.00000 0.00258 0.00259 0.01924 D6 -3.13114 0.00001 0.00000 0.00193 0.00194 -3.12920 D7 -3.13302 -0.00002 0.00000 0.00013 0.00013 -3.13289 D8 0.00237 -0.00006 0.00000 -0.00052 -0.00051 0.00186 D9 -0.00918 0.00010 0.00000 0.00385 0.00385 -0.00533 D10 3.14077 0.00016 0.00000 0.00463 0.00463 -3.13778 D11 -0.01195 -0.00004 0.00000 -0.00140 -0.00140 -0.01334 D12 3.13236 -0.00009 0.00000 -0.00181 -0.00180 3.13056 D13 0.03498 -0.00002 0.00000 -0.00025 -0.00026 0.03472 D14 -2.79825 -0.00040 0.00000 -0.01091 -0.01089 -2.80914 D15 -3.10942 0.00004 0.00000 0.00017 0.00016 -3.10926 D16 0.34055 -0.00035 0.00000 -0.01049 -0.01047 0.33007 D17 -0.03599 0.00001 0.00000 -0.00037 -0.00038 -0.03637 D18 3.11175 0.00005 0.00000 0.00027 0.00026 3.11201 D19 2.79691 0.00004 0.00000 0.00829 0.00832 2.80523 D20 -0.33854 0.00008 0.00000 0.00894 0.00896 -0.32958 D21 -1.72275 0.00096 0.00000 0.00971 0.00973 -1.71302 D22 1.43900 -0.00001 0.00000 -0.01110 -0.01112 1.42789 D23 1.72841 0.00076 0.00000 0.00031 0.00032 1.72873 D24 -1.39302 -0.00021 0.00000 -0.02051 -0.02053 -1.41354 D25 -3.13511 -0.00104 0.00000 -0.02517 -0.02515 3.12292 D26 -0.02997 0.00066 0.00000 0.01255 0.01253 -0.01744 Item Value Threshold Converged? Maximum Force 0.002030 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.090238 0.001800 NO RMS Displacement 0.017724 0.001200 NO Predicted change in Energy=-3.889483D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000181 -0.007906 -0.000878 2 6 0 0.075350 0.001338 1.394869 3 7 0 1.230204 0.015294 2.081157 4 6 0 2.364468 0.014149 1.373454 5 6 0 2.393908 -0.016415 -0.028111 6 6 0 1.183884 -0.004868 -0.732052 7 1 0 1.177595 -0.000227 -1.817842 8 1 0 3.295405 0.036212 1.936534 9 1 0 -0.834249 0.006301 1.991671 10 1 0 -0.965479 -0.007442 -0.497073 11 7 0 3.901590 0.773821 -0.860355 12 6 0 3.777991 -0.485850 -0.788392 13 8 0 4.144429 -1.629794 -0.985725 14 35 0 6.134939 1.179313 -2.038269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397820 0.000000 3 N 2.418523 1.343456 0.000000 4 C 2.735113 2.289255 1.336937 0.000000 5 C 2.394259 2.720460 2.409195 1.402208 0.000000 6 C 1.391631 2.398475 2.813662 2.413979 1.399937 7 H 2.165312 3.396537 3.899384 3.404885 2.163981 8 H 3.823140 3.265482 2.070364 1.088204 2.162244 9 H 2.160121 1.087918 2.066411 3.257920 3.808022 10 H 1.085362 2.159363 3.386563 3.819409 3.391974 11 N 4.071071 4.508091 4.045263 2.815981 1.894785 12 C 3.888856 4.325915 3.869971 2.630898 1.647448 13 O 4.558316 4.988510 4.539250 3.381795 2.565997 14 Br 6.572682 7.063476 6.510071 5.216695 4.412008 6 7 8 9 10 6 C 0.000000 7 H 1.085818 0.000000 8 H 3.403169 4.310659 0.000000 9 H 3.389934 4.308126 4.130130 0.000000 10 H 2.162172 2.517390 4.907085 2.492240 0.000000 11 N 2.829972 2.989328 2.955354 5.581336 4.942743 12 C 2.638922 2.838601 2.816143 5.407747 4.776427 13 O 3.386674 3.485687 3.469297 6.027349 5.383491 14 Br 5.255609 5.100506 5.016841 8.135475 7.362039 11 12 13 14 11 N 0.000000 12 C 1.267764 0.000000 13 O 2.419102 1.217303 0.000000 14 Br 2.557294 3.144863 3.600148 0.000000 Stoichiometry C6H4BrN2O(1-) Framework group C1[X(C6H4BrN2O)] Deg. of freedom 36 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 3.430216 1.084911 -0.485977 2 6 0 4.021870 -0.178356 -0.396516 3 7 0 3.346659 -1.300890 -0.098384 4 6 0 2.034281 -1.185330 0.129013 5 6 0 1.353176 0.039542 0.084625 6 6 0 2.063034 1.198175 -0.252264 7 1 0 1.555352 2.155535 -0.320978 8 1 0 1.492679 -2.100628 0.359419 9 1 0 5.087381 -0.297434 -0.581105 10 1 0 4.028936 1.953103 -0.742467 11 7 0 -0.483719 -0.029724 -0.374970 12 6 0 -0.114617 0.165019 0.822137 13 8 0 -0.316385 0.358906 2.006841 14 35 0 -3.040046 -0.057466 -0.310349 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8559033 0.3427790 0.3414166 Standard basis: 6-31G(d) (6D, 7F) There are 173 symmetry adapted cartesian basis functions of A symmetry. There are 173 symmetry adapted basis functions of A symmetry. 173 basis functions, 351 primitive gaussians, 173 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 645.1317127039 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 3.430216 1.084911 -0.485977 2 C 2 1.9255 1.100 4.021870 -0.178356 -0.396516 3 N 3 1.8300 1.100 3.346659 -1.300890 -0.098384 4 C 4 1.9255 1.100 2.034281 -1.185330 0.129013 5 C 5 1.9255 1.100 1.353176 0.039542 0.084625 6 C 6 1.9255 1.100 2.063034 1.198175 -0.252264 7 H 7 1.4430 1.100 1.555352 2.155535 -0.320978 8 H 8 1.4430 1.100 1.492679 -2.100628 0.359419 9 H 9 1.4430 1.100 5.087381 -0.297434 -0.581105 10 H 10 1.4430 1.100 4.028936 1.953103 -0.742467 11 N 11 1.8300 1.100 -0.483719 -0.029724 -0.374970 12 C 12 1.9255 1.100 -0.114617 0.165019 0.822137 13 O 13 1.7500 1.100 -0.316385 0.358906 2.006841 14 Br 14 2.0945 1.100 -3.040046 -0.057466 -0.310349 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 173 RedAO= T EigKep= 7.63D-04 NBF= 173 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 173 Initial guess from the checkpoint file: "/scratch/webmo-13362/556598/Gau-21808.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.998597 0.052942 0.000378 0.001052 Ang= 6.07 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7479723. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1549. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1579 1267. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1549. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1569 1418. Error on total polarization charges = 0.00978 SCF Done: E(RB3LYP) = -2987.56203704 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0066 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 -0.000117044 0.000052829 0.000056679 2 6 -0.000199921 -0.000120325 0.000001047 3 7 0.000182661 0.000087774 -0.000201404 4 6 0.000177858 0.000192391 0.000344776 5 6 -0.000627660 0.000471707 -0.000666090 6 6 -0.000038638 -0.000034915 0.000140259 7 1 -0.000011409 -0.000043209 0.000001426 8 1 0.000075834 -0.000160436 -0.000045453 9 1 -0.000087799 0.000118435 -0.000058445 10 1 -0.000014713 0.000019574 0.000034791 11 7 -0.000331922 -0.000579468 0.000634463 12 6 0.001717045 -0.000406509 -0.000545839 13 8 -0.000427520 0.000401278 0.000206009 14 35 -0.000296772 0.000000875 0.000097782 ------------------------------------------------------------------- Cartesian Forces: Max 0.001717045 RMS 0.000385207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001400590 RMS 0.000305739 Search for a saddle point. Step number 8 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04673 0.00558 0.01841 0.01858 0.01972 Eigenvalues --- 0.02011 0.02084 0.02121 0.02142 0.02241 Eigenvalues --- 0.03657 0.05299 0.15948 0.15996 0.16012 Eigenvalues --- 0.16682 0.18549 0.21815 0.22094 0.22641 Eigenvalues --- 0.23543 0.25007 0.25221 0.26374 0.35236 Eigenvalues --- 0.35267 0.35284 0.35373 0.41101 0.41774 Eigenvalues --- 0.45415 0.45821 0.46064 0.49098 0.76015 Eigenvalues --- 0.94668 Eigenvectors required to have negative eigenvalues: R13 A18 A20 A19 D22 1 -0.78697 0.39635 -0.25646 -0.13988 0.13317 D14 D19 R10 D21 D20 1 -0.12747 0.12221 -0.12203 0.11857 0.11560 RFO step: Lambda0=7.326829625D-06 Lambda=-3.70244564D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01374944 RMS(Int)= 0.00006694 Iteration 2 RMS(Cart)= 0.00010165 RMS(Int)= 0.00000871 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64150 -0.00008 0.00000 -0.00025 -0.00026 2.64124 R2 2.62980 0.00018 0.00000 0.00069 0.00069 2.63049 R3 2.05104 -0.00001 0.00000 -0.00001 -0.00001 2.05102 R4 2.53876 0.00016 0.00000 0.00031 0.00031 2.53907 R5 2.05587 0.00004 0.00000 0.00016 0.00016 2.05602 R6 2.52644 -0.00006 0.00000 -0.00047 -0.00047 2.52598 R7 2.64979 0.00013 0.00000 0.00067 0.00067 2.65046 R8 2.05641 0.00004 0.00000 0.00021 0.00021 2.05662 R9 2.64550 0.00012 0.00000 0.00005 0.00005 2.64555 R10 3.11322 0.00052 0.00000 0.00351 0.00351 3.11674 R11 2.05190 -0.00001 0.00000 -0.00001 -0.00001 2.05189 R12 2.39573 -0.00063 0.00000 -0.00030 -0.00030 2.39542 R13 4.83258 -0.00031 0.00000 -0.01320 -0.01320 4.81938 R14 2.30037 -0.00055 0.00000 -0.00047 -0.00047 2.29990 A1 2.06990 0.00000 0.00000 0.00001 0.00001 2.06991 A2 2.09965 -0.00006 0.00000 -0.00062 -0.00062 2.09903 A3 2.11358 0.00006 0.00000 0.00060 0.00060 2.11418 A4 2.16108 -0.00009 0.00000 -0.00047 -0.00048 2.16060 A5 2.09741 -0.00003 0.00000 -0.00037 -0.00037 2.09704 A6 2.02466 0.00012 0.00000 0.00083 0.00083 2.02548 A7 2.04753 0.00016 0.00000 0.00065 0.00065 2.04819 A8 2.14950 -0.00006 0.00000 0.00003 0.00004 2.14953 A9 2.03966 0.00013 0.00000 0.00068 0.00068 2.04034 A10 2.09403 -0.00007 0.00000 -0.00072 -0.00073 2.09331 A11 2.07634 -0.00006 0.00000 -0.00051 -0.00052 2.07582 A12 2.07731 -0.00057 0.00000 -0.00560 -0.00563 2.07168 A13 2.09031 0.00064 0.00000 0.00848 0.00848 2.09879 A14 2.06146 0.00005 0.00000 0.00042 0.00042 2.06188 A15 2.11820 -0.00005 0.00000 -0.00039 -0.00039 2.11781 A16 2.10350 0.00000 0.00000 -0.00002 -0.00002 2.10348 A17 1.84298 0.00040 0.00000 0.00331 0.00331 1.84630 A18 1.39487 -0.00140 0.00000 -0.00367 -0.00368 1.39119 A19 2.20867 0.00037 0.00000 0.00063 0.00063 2.20930 A20 2.67965 0.00104 0.00000 0.00304 0.00304 2.68269 D1 0.00198 0.00000 0.00000 -0.00249 -0.00250 -0.00052 D2 3.13407 -0.00005 0.00000 -0.00529 -0.00529 3.12877 D3 -3.12916 0.00000 0.00000 -0.00111 -0.00111 -3.13027 D4 0.00293 -0.00005 0.00000 -0.00391 -0.00390 -0.00098 D5 0.01924 -0.00003 0.00000 -0.00088 -0.00088 0.01836 D6 -3.12920 -0.00002 0.00000 0.00145 0.00146 -3.12774 D7 -3.13289 -0.00003 0.00000 -0.00229 -0.00229 -3.13518 D8 0.00186 -0.00002 0.00000 0.00004 0.00005 0.00191 D9 -0.00533 0.00001 0.00000 0.00253 0.00253 -0.00280 D10 -3.13778 0.00007 0.00000 0.00523 0.00523 -3.13255 D11 -0.01334 0.00000 0.00000 0.00083 0.00083 -0.01251 D12 3.13056 0.00001 0.00000 0.00352 0.00353 3.13410 D13 0.03472 -0.00003 0.00000 -0.00410 -0.00410 0.03062 D14 -2.80914 -0.00021 0.00000 -0.01432 -0.01429 -2.82342 D15 -3.10926 -0.00004 0.00000 -0.00687 -0.00688 -3.11614 D16 0.33007 -0.00022 0.00000 -0.01709 -0.01706 0.31301 D17 -0.03637 0.00004 0.00000 0.00395 0.00395 -0.03242 D18 3.11201 0.00003 0.00000 0.00164 0.00164 3.11365 D19 2.80523 0.00001 0.00000 0.01179 0.01182 2.81705 D20 -0.32958 0.00001 0.00000 0.00948 0.00951 -0.32007 D21 -1.71302 0.00015 0.00000 -0.00616 -0.00617 -1.71919 D22 1.42789 0.00020 0.00000 -0.00898 -0.00897 1.41892 D23 1.72873 0.00009 0.00000 -0.01488 -0.01489 1.71385 D24 -1.41354 0.00014 0.00000 -0.01770 -0.01769 -1.43124 D25 3.12292 0.00023 0.00000 0.00270 0.00269 3.12561 D26 -0.01744 0.00015 0.00000 0.00778 0.00778 -0.00966 Item Value Threshold Converged? Maximum Force 0.001401 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.043951 0.001800 NO RMS Displacement 0.013719 0.001200 NO Predicted change in Energy=-1.488215D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000891 -0.003425 -0.001535 2 6 0 0.075562 0.009220 1.394000 3 7 0 1.231380 0.014428 2.079107 4 6 0 2.365078 0.003640 1.371045 5 6 0 2.393709 -0.027268 -0.030886 6 6 0 1.183018 -0.010522 -0.733628 7 1 0 1.175661 -0.007529 -1.819411 8 1 0 3.296898 0.015226 1.933196 9 1 0 -0.833850 0.027046 1.990990 10 1 0 -0.966757 0.003547 -0.496557 11 7 0 3.894355 0.769841 -0.863197 12 6 0 3.785617 -0.490642 -0.784602 13 8 0 4.164454 -1.632208 -0.970415 14 35 0 6.115621 1.202571 -2.039118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397685 0.000000 3 N 2.418239 1.343619 0.000000 4 C 2.735295 2.289638 1.336690 0.000000 5 C 2.394898 2.721293 2.409319 1.402564 0.000000 6 C 1.391994 2.398676 2.813261 2.413942 1.399964 7 H 2.165401 3.396543 3.898978 3.404974 2.163990 8 H 3.823473 3.266156 2.070666 1.088318 2.162215 9 H 2.159839 1.088001 2.067147 3.258530 3.808945 10 H 1.085354 2.158858 3.386144 3.819564 3.392717 11 N 4.063661 4.500740 4.039708 2.813821 1.892106 12 C 3.897205 4.331359 3.870407 2.628508 1.649306 13 O 4.576216 5.000377 4.540255 3.375823 2.567895 14 Br 6.558802 7.049304 6.498251 5.208955 4.404331 6 7 8 9 10 6 C 0.000000 7 H 1.085812 0.000000 8 H 3.403102 4.310710 0.000000 9 H 3.390090 4.307956 4.131169 0.000000 10 H 2.162853 2.517939 4.907402 2.491206 0.000000 11 N 2.824377 2.984954 2.957400 5.572616 4.934779 12 C 2.647005 2.848877 2.807342 5.413998 4.786674 13 O 3.402190 3.506175 3.449296 6.042026 5.406437 14 Br 5.244661 5.090758 5.013408 8.119037 7.346920 11 12 13 14 11 N 0.000000 12 C 1.267603 0.000000 13 O 2.419563 1.217053 0.000000 14 Br 2.550307 3.141608 3.603492 0.000000 Stoichiometry C6H4BrN2O(1-) Framework group C1[X(C6H4BrN2O)] Deg. of freedom 36 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 3.423457 1.133067 -0.377987 2 6 0 4.014869 -0.132320 -0.428492 3 7 0 3.341888 -1.279843 -0.239817 4 6 0 2.032419 -1.189446 0.012888 5 6 0 1.350824 0.033156 0.101518 6 6 0 2.058686 1.220777 -0.118458 7 1 0 1.551256 2.180028 -0.081845 8 1 0 1.493135 -2.123647 0.157381 9 1 0 5.077292 -0.230899 -0.641294 10 1 0 4.020371 2.023127 -0.549686 11 7 0 -0.483032 0.013918 -0.363960 12 6 0 -0.118948 0.068155 0.849020 13 8 0 -0.321938 0.118872 2.047952 14 35 0 -3.032754 -0.021098 -0.322077 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8298957 0.3438288 0.3426071 Standard basis: 6-31G(d) (6D, 7F) There are 173 symmetry adapted cartesian basis functions of A symmetry. There are 173 symmetry adapted basis functions of A symmetry. 173 basis functions, 351 primitive gaussians, 173 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 645.4557239980 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 3.423457 1.133067 -0.377987 2 C 2 1.9255 1.100 4.014869 -0.132320 -0.428492 3 N 3 1.8300 1.100 3.341888 -1.279843 -0.239817 4 C 4 1.9255 1.100 2.032419 -1.189446 0.012888 5 C 5 1.9255 1.100 1.350824 0.033156 0.101518 6 C 6 1.9255 1.100 2.058686 1.220777 -0.118458 7 H 7 1.4430 1.100 1.551256 2.180028 -0.081845 8 H 8 1.4430 1.100 1.493135 -2.123647 0.157381 9 H 9 1.4430 1.100 5.077292 -0.230899 -0.641294 10 H 10 1.4430 1.100 4.020371 2.023127 -0.549686 11 N 11 1.8300 1.100 -0.483032 0.013918 -0.363960 12 C 12 1.9255 1.100 -0.118948 0.068155 0.849020 13 O 13 1.7500 1.100 -0.321938 0.118872 2.047952 14 Br 14 2.0945 1.100 -3.032754 -0.021098 -0.322077 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 173 RedAO= T EigKep= 7.63D-04 NBF= 173 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 173 Initial guess from the checkpoint file: "/scratch/webmo-13362/556598/Gau-21808.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.998464 -0.055401 0.000191 -0.000085 Ang= -6.35 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7546188. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1577. Iteration 1 A*A^-1 deviation from orthogonality is 1.58D-15 for 1329 996. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1577. Iteration 1 A^-1*A deviation from orthogonality is 1.22D-15 for 1584 1583. Error on total polarization charges = 0.00980 SCF Done: E(RB3LYP) = -2987.56205087 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0066 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 0.000075759 -0.000048226 0.000041972 2 6 -0.000048154 0.000104823 -0.000085014 3 7 0.000021751 0.000002015 0.000079659 4 6 0.000019612 -0.000017105 0.000071648 5 6 -0.000552303 0.000622628 -0.000155107 6 6 0.000058618 -0.000153422 0.000101720 7 1 0.000011448 0.000019049 -0.000016416 8 1 -0.000028335 0.000059736 -0.000001347 9 1 0.000013433 -0.000036274 -0.000007847 10 1 0.000020883 -0.000004876 -0.000051542 11 7 -0.000066836 -0.000375915 0.000324761 12 6 0.000570798 -0.000387392 -0.000309759 13 8 -0.000083229 0.000347055 -0.000227819 14 35 -0.000013444 -0.000132096 0.000235090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622628 RMS 0.000211691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000574105 RMS 0.000189714 Search for a saddle point. Step number 9 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05307 0.01010 0.01531 0.01837 0.01928 Eigenvalues --- 0.01981 0.02032 0.02128 0.02147 0.02249 Eigenvalues --- 0.03767 0.05345 0.14395 0.15996 0.16019 Eigenvalues --- 0.16043 0.16987 0.21845 0.22026 0.22688 Eigenvalues --- 0.23414 0.24996 0.25258 0.26196 0.35237 Eigenvalues --- 0.35267 0.35285 0.35380 0.41187 0.41817 Eigenvalues --- 0.45404 0.45811 0.46056 0.49094 0.75821 Eigenvalues --- 0.94494 Eigenvectors required to have negative eigenvalues: R13 A18 A20 A19 R10 1 -0.77718 0.44047 -0.28949 -0.15086 -0.14169 D25 D20 D22 D19 D14 1 0.11459 0.09286 0.09146 0.08934 -0.08468 RFO step: Lambda0=1.206762243D-06 Lambda=-3.15505088D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01282736 RMS(Int)= 0.00005786 Iteration 2 RMS(Cart)= 0.00009165 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64124 0.00001 0.00000 0.00009 0.00010 2.64134 R2 2.63049 -0.00002 0.00000 0.00007 0.00007 2.63055 R3 2.05102 -0.00000 0.00000 -0.00006 -0.00006 2.05097 R4 2.53907 -0.00000 0.00000 -0.00028 -0.00028 2.53879 R5 2.05602 -0.00002 0.00000 0.00004 0.00004 2.05606 R6 2.52598 -0.00005 0.00000 -0.00047 -0.00047 2.52550 R7 2.65046 0.00009 0.00000 0.00044 0.00044 2.65090 R8 2.05662 -0.00001 0.00000 -0.00001 -0.00001 2.05661 R9 2.64555 -0.00017 0.00000 -0.00030 -0.00030 2.64525 R10 3.11674 0.00048 0.00000 0.00175 0.00175 3.11848 R11 2.05189 0.00001 0.00000 0.00012 0.00012 2.05200 R12 2.39542 -0.00051 0.00000 -0.00030 -0.00030 2.39512 R13 4.81938 -0.00014 0.00000 -0.00463 -0.00463 4.81476 R14 2.29990 -0.00033 0.00000 -0.00026 -0.00026 2.29964 A1 2.06991 0.00006 0.00000 0.00028 0.00028 2.07018 A2 2.09903 -0.00001 0.00000 -0.00017 -0.00016 2.09887 A3 2.11418 -0.00006 0.00000 -0.00011 -0.00011 2.11407 A4 2.16060 0.00002 0.00000 0.00012 0.00012 2.16072 A5 2.09704 0.00003 0.00000 -0.00005 -0.00005 2.09699 A6 2.02548 -0.00005 0.00000 -0.00005 -0.00005 2.02543 A7 2.04819 -0.00010 0.00000 -0.00047 -0.00047 2.04771 A8 2.14953 0.00006 0.00000 0.00064 0.00063 2.15016 A9 2.04034 -0.00002 0.00000 0.00010 0.00010 2.04044 A10 2.09331 -0.00004 0.00000 -0.00073 -0.00073 2.09257 A11 2.07582 0.00004 0.00000 -0.00019 -0.00019 2.07563 A12 2.07168 -0.00014 0.00000 -0.00000 -0.00000 2.07168 A13 2.09879 0.00008 0.00000 0.00037 0.00037 2.09916 A14 2.06188 -0.00007 0.00000 -0.00030 -0.00030 2.06158 A15 2.11781 0.00003 0.00000 -0.00018 -0.00018 2.11764 A16 2.10348 0.00005 0.00000 0.00047 0.00047 2.10395 A17 1.84630 -0.00043 0.00000 -0.00057 -0.00057 1.84573 A18 1.39119 -0.00031 0.00000 -0.00079 -0.00080 1.39039 A19 2.20930 0.00035 0.00000 0.00093 0.00092 2.21022 A20 2.68269 -0.00004 0.00000 -0.00015 -0.00015 2.68254 D1 -0.00052 -0.00004 0.00000 -0.00210 -0.00210 -0.00262 D2 3.12877 0.00001 0.00000 -0.00053 -0.00053 3.12824 D3 -3.13027 -0.00005 0.00000 -0.00244 -0.00244 -3.13271 D4 -0.00098 0.00001 0.00000 -0.00087 -0.00087 -0.00184 D5 0.01836 0.00005 0.00000 0.00139 0.00139 0.01975 D6 -3.12774 -0.00002 0.00000 0.00017 0.00017 -3.12756 D7 -3.13518 0.00006 0.00000 0.00173 0.00173 -3.13345 D8 0.00191 -0.00001 0.00000 0.00051 0.00051 0.00242 D9 -0.00280 -0.00001 0.00000 -0.00035 -0.00035 -0.00315 D10 -3.13255 -0.00006 0.00000 -0.00187 -0.00187 -3.13442 D11 -0.01251 0.00005 0.00000 0.00355 0.00355 -0.00897 D12 3.13410 -0.00003 0.00000 0.00182 0.00182 3.13591 D13 0.03062 -0.00003 0.00000 -0.00419 -0.00419 0.02642 D14 -2.82342 0.00004 0.00000 -0.00492 -0.00492 -2.82834 D15 -3.11614 0.00005 0.00000 -0.00241 -0.00241 -3.11855 D16 0.31301 0.00012 0.00000 -0.00313 -0.00313 0.30987 D17 -0.03242 -0.00002 0.00000 0.00154 0.00154 -0.03087 D18 3.11365 0.00005 0.00000 0.00275 0.00275 3.11639 D19 2.81705 -0.00013 0.00000 0.00221 0.00221 2.81926 D20 -0.32007 -0.00005 0.00000 0.00342 0.00342 -0.31665 D21 -1.71919 0.00049 0.00000 0.01600 0.01600 -1.70319 D22 1.41892 0.00017 0.00000 0.01377 0.01377 1.43268 D23 1.71385 0.00057 0.00000 0.01536 0.01536 1.72921 D24 -1.43124 0.00025 0.00000 0.01313 0.01313 -1.41811 D25 3.12561 -0.00057 0.00000 -0.00981 -0.00981 3.11580 D26 -0.00966 -0.00000 0.00000 -0.00577 -0.00577 -0.01543 Item Value Threshold Converged? Maximum Force 0.000574 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.063670 0.001800 NO RMS Displacement 0.012820 0.001200 NO Predicted change in Energy=-1.518938D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003239 -0.007201 0.001143 2 6 0 0.078033 0.013844 1.396355 3 7 0 1.236002 0.023005 2.077487 4 6 0 2.366781 0.007352 1.365332 5 6 0 2.390943 -0.028280 -0.036803 6 6 0 1.177959 -0.016328 -0.735357 7 1 0 1.166338 -0.019608 -1.821163 8 1 0 3.300794 0.020415 1.923790 9 1 0 -0.829376 0.033929 1.996350 10 1 0 -0.970887 -0.005348 -0.490368 11 7 0 3.896173 0.769926 -0.859150 12 6 0 3.782429 -0.490714 -0.793888 13 8 0 4.158169 -1.631553 -0.989315 14 35 0 6.129734 1.204487 -2.005425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397735 0.000000 3 N 2.418229 1.343472 0.000000 4 C 2.734633 2.288967 1.336439 0.000000 5 C 2.394575 2.721262 2.409718 1.402795 0.000000 6 C 1.392029 2.398946 2.813717 2.413866 1.399803 7 H 2.165379 3.396756 3.899505 3.405222 2.164179 8 H 3.822822 3.265643 2.070506 1.088314 2.161972 9 H 2.159872 1.088021 2.067000 3.257961 3.808942 10 H 1.085324 2.158778 3.386007 3.818875 3.392366 11 N 4.068101 4.498572 4.032150 2.805152 1.891852 12 C 3.898351 4.332932 3.872079 2.629517 1.650230 13 O 4.575680 5.004625 4.547736 3.382225 2.569213 14 Br 6.565658 7.043637 6.481873 5.191816 4.401562 6 7 8 9 10 6 C 0.000000 7 H 1.085873 0.000000 8 H 3.402769 4.310705 0.000000 9 H 3.390302 4.308033 4.130830 0.000000 10 H 2.162794 2.517727 4.906738 2.491052 0.000000 11 N 2.832350 3.000138 2.942957 5.570133 4.942197 12 C 2.647967 2.849766 2.806955 5.415665 4.787663 13 O 3.399279 3.498770 3.456916 6.046788 5.403768 14 Br 5.255810 5.115433 4.984341 8.112560 7.360565 11 12 13 14 11 N 0.000000 12 C 1.267442 0.000000 13 O 2.419233 1.216917 0.000000 14 Br 2.547859 3.138689 3.600371 0.000000 Stoichiometry C6H4BrN2O(1-) Framework group C1[X(C6H4BrN2O)] Deg. of freedom 36 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 3.434267 1.022973 -0.590468 2 6 0 4.011704 -0.234266 -0.391517 3 7 0 3.326867 -1.314736 0.018970 4 6 0 2.019428 -1.161282 0.249460 5 6 0 1.350293 0.061649 0.092835 6 6 0 2.070655 1.174981 -0.355520 7 1 0 1.574207 2.128551 -0.508375 8 1 0 1.470223 -2.042124 0.576442 9 1 0 5.072802 -0.384199 -0.579612 10 1 0 4.041060 1.855657 -0.931595 11 7 0 -0.482995 -0.050193 -0.360651 12 6 0 -0.120871 0.258070 0.814190 13 8 0 -0.325903 0.559316 1.975266 14 35 0 -3.030030 -0.091733 -0.310889 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8248510 0.3445919 0.3427082 Standard basis: 6-31G(d) (6D, 7F) There are 173 symmetry adapted cartesian basis functions of A symmetry. There are 173 symmetry adapted basis functions of A symmetry. 173 basis functions, 351 primitive gaussians, 173 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 645.6391545421 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 3.434267 1.022973 -0.590468 2 C 2 1.9255 1.100 4.011704 -0.234266 -0.391517 3 N 3 1.8300 1.100 3.326867 -1.314736 0.018970 4 C 4 1.9255 1.100 2.019428 -1.161282 0.249460 5 C 5 1.9255 1.100 1.350293 0.061649 0.092835 6 C 6 1.9255 1.100 2.070655 1.174981 -0.355520 7 H 7 1.4430 1.100 1.574207 2.128551 -0.508375 8 H 8 1.4430 1.100 1.470223 -2.042124 0.576442 9 H 9 1.4430 1.100 5.072802 -0.384199 -0.579612 10 H 10 1.4430 1.100 4.041060 1.855657 -0.931595 11 N 11 1.8300 1.100 -0.482995 -0.050193 -0.360651 12 C 12 1.9255 1.100 -0.120871 0.258070 0.814190 13 O 13 1.7500 1.100 -0.325903 0.559316 1.975266 14 Br 14 2.0945 1.100 -3.030030 -0.091733 -0.310889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 173 RedAO= T EigKep= 7.63D-04 NBF= 173 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 173 Initial guess from the checkpoint file: "/scratch/webmo-13362/556598/Gau-21808.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.994563 0.104137 0.000238 0.000702 Ang= 11.96 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7517667. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 627. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1568 1455. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 627. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1568 1455. Error on total polarization charges = 0.00977 SCF Done: E(RB3LYP) = -2987.56206673 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0066 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 0.000060647 -0.000031320 0.000113790 2 6 -0.000258448 0.000021853 -0.000172657 3 7 -0.000006252 -0.000195319 0.000164311 4 6 0.000167468 0.000090751 -0.000076535 5 6 -0.000302649 0.000388043 0.000205705 6 6 0.000089702 -0.000062978 -0.000092715 7 1 0.000011791 0.000055745 0.000002850 8 1 -0.000028322 0.000120828 0.000011789 9 1 0.000020702 0.000018570 -0.000028165 10 1 0.000008991 0.000025762 -0.000073383 11 7 -0.000053108 -0.000079370 0.000016044 12 6 0.000425202 -0.000537785 0.000149604 13 8 -0.000066660 0.000093067 -0.000166107 14 35 -0.000069063 0.000092153 -0.000054530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000537785 RMS 0.000162737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000534525 RMS 0.000155841 Search for a saddle point. Step number 10 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05791 0.00822 0.01441 0.01891 0.01937 Eigenvalues --- 0.01991 0.02053 0.02132 0.02154 0.02293 Eigenvalues --- 0.03818 0.07157 0.13181 0.15995 0.16017 Eigenvalues --- 0.16033 0.16944 0.21952 0.22049 0.22872 Eigenvalues --- 0.23581 0.25054 0.25987 0.26187 0.35238 Eigenvalues --- 0.35268 0.35287 0.35392 0.41226 0.41867 Eigenvalues --- 0.45411 0.45809 0.46058 0.49087 0.75900 Eigenvalues --- 0.94413 Eigenvectors required to have negative eigenvalues: R13 A18 A20 A19 R10 1 -0.74622 0.46770 -0.30332 -0.16403 -0.16400 D25 D19 D20 R12 D26 1 0.14517 0.08825 0.08668 0.08338 0.08075 RFO step: Lambda0=1.107404722D-06 Lambda=-1.28918274D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00630244 RMS(Int)= 0.00003668 Iteration 2 RMS(Cart)= 0.00005205 RMS(Int)= 0.00000525 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64134 -0.00008 0.00000 -0.00019 -0.00019 2.64115 R2 2.63055 -0.00004 0.00000 -0.00012 -0.00012 2.63043 R3 2.05097 0.00002 0.00000 0.00007 0.00007 2.05103 R4 2.53879 0.00022 0.00000 0.00048 0.00048 2.53928 R5 2.05606 -0.00003 0.00000 -0.00009 -0.00009 2.05597 R6 2.52550 0.00020 0.00000 0.00062 0.00062 2.52612 R7 2.65090 -0.00000 0.00000 -0.00023 -0.00023 2.65067 R8 2.05661 -0.00001 0.00000 -0.00008 -0.00008 2.05654 R9 2.64525 -0.00007 0.00000 -0.00008 -0.00008 2.64517 R10 3.11848 0.00035 0.00000 0.00053 0.00053 3.11901 R11 2.05200 -0.00001 0.00000 -0.00002 -0.00002 2.05198 R12 2.39512 -0.00000 0.00000 0.00027 0.00027 2.39539 R13 4.81476 -0.00002 0.00000 -0.00245 -0.00245 4.81231 R14 2.29964 -0.00008 0.00000 0.00016 0.00016 2.29980 A1 2.07018 0.00003 0.00000 0.00008 0.00008 2.07027 A2 2.09887 0.00004 0.00000 0.00029 0.00029 2.09916 A3 2.11407 -0.00007 0.00000 -0.00038 -0.00038 2.11369 A4 2.16072 -0.00003 0.00000 -0.00002 -0.00002 2.16070 A5 2.09699 0.00002 0.00000 0.00014 0.00014 2.09713 A6 2.02543 0.00001 0.00000 -0.00012 -0.00012 2.02531 A7 2.04771 -0.00001 0.00000 -0.00004 -0.00005 2.04767 A8 2.15016 -0.00010 0.00000 -0.00035 -0.00035 2.14981 A9 2.04044 0.00003 0.00000 -0.00001 -0.00001 2.04044 A10 2.09257 0.00006 0.00000 0.00036 0.00036 2.09293 A11 2.07563 0.00007 0.00000 0.00036 0.00036 2.07599 A12 2.07168 0.00027 0.00000 0.00314 0.00314 2.07482 A13 2.09916 -0.00034 0.00000 -0.00316 -0.00316 2.09599 A14 2.06158 0.00004 0.00000 -0.00003 -0.00003 2.06155 A15 2.11764 -0.00002 0.00000 -0.00004 -0.00004 2.11760 A16 2.10395 -0.00002 0.00000 0.00008 0.00008 2.10403 A17 1.84573 0.00045 0.00000 0.00174 0.00174 1.84747 A18 1.39039 -0.00047 0.00000 0.00009 0.00007 1.39046 A19 2.21022 0.00030 0.00000 0.00055 0.00053 2.21075 A20 2.68254 0.00018 0.00000 -0.00055 -0.00057 2.68197 D1 -0.00262 0.00002 0.00000 -0.00027 -0.00027 -0.00289 D2 3.12824 -0.00000 0.00000 -0.00010 -0.00010 3.12814 D3 -3.13271 0.00003 0.00000 -0.00016 -0.00016 -3.13287 D4 -0.00184 0.00001 0.00000 0.00000 0.00000 -0.00184 D5 0.01975 -0.00002 0.00000 -0.00072 -0.00072 0.01903 D6 -3.12756 0.00002 0.00000 0.00062 0.00062 -3.12694 D7 -3.13345 -0.00003 0.00000 -0.00082 -0.00082 -3.13427 D8 0.00242 0.00001 0.00000 0.00052 0.00052 0.00294 D9 -0.00315 0.00003 0.00000 0.00168 0.00168 -0.00148 D10 -3.13442 0.00004 0.00000 0.00151 0.00151 -3.13290 D11 -0.00897 -0.00007 0.00000 -0.00214 -0.00214 -0.01110 D12 3.13591 -0.00004 0.00000 -0.00269 -0.00269 3.13322 D13 0.02642 0.00007 0.00000 0.00120 0.00120 0.02762 D14 -2.82834 0.00014 0.00000 0.00044 0.00044 -2.82790 D15 -3.11855 0.00004 0.00000 0.00177 0.00177 -3.11678 D16 0.30987 0.00012 0.00000 0.00102 0.00101 0.31089 D17 -0.03087 -0.00002 0.00000 0.00028 0.00028 -0.03059 D18 3.11639 -0.00006 0.00000 -0.00105 -0.00105 3.11535 D19 2.81926 0.00000 0.00000 0.00212 0.00212 2.82138 D20 -0.31665 -0.00003 0.00000 0.00079 0.00079 -0.31586 D21 -1.70319 -0.00021 0.00000 0.00490 0.00490 -1.69829 D22 1.43268 0.00012 0.00000 0.01360 0.01360 1.44628 D23 1.72921 -0.00020 0.00000 0.00352 0.00352 1.73273 D24 -1.41811 0.00013 0.00000 0.01222 0.01222 -1.40589 D25 3.11580 0.00053 0.00000 0.01109 0.01108 3.12688 D26 -0.01543 -0.00006 0.00000 -0.00468 -0.00467 -0.02010 Item Value Threshold Converged? Maximum Force 0.000535 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.023069 0.001800 NO RMS Displacement 0.006304 0.001200 NO Predicted change in Energy=-5.892150D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001238 -0.007005 -0.000074 2 6 0 0.076658 0.014577 1.395223 3 7 0 1.233211 0.022512 2.079273 4 6 0 2.365934 0.007006 1.369598 5 6 0 2.392898 -0.029766 -0.032335 6 6 0 1.181621 -0.017722 -0.733762 7 1 0 1.172509 -0.020900 -1.819580 8 1 0 3.298594 0.021682 1.930192 9 1 0 -0.832059 0.035992 1.993101 10 1 0 -0.967570 -0.004251 -0.494241 11 7 0 3.900446 0.768825 -0.850876 12 6 0 3.783936 -0.491972 -0.790991 13 8 0 4.153839 -1.632602 -0.998907 14 35 0 6.121075 1.207548 -2.017633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397637 0.000000 3 N 2.418351 1.343727 0.000000 4 C 2.734904 2.289432 1.336765 0.000000 5 C 2.394461 2.721186 2.409667 1.402673 0.000000 6 C 1.391966 2.398867 2.813796 2.413986 1.399763 7 H 2.165289 3.396631 3.899567 3.405275 2.164180 8 H 3.823041 3.266055 2.070756 1.088272 2.162046 9 H 2.159829 1.087973 2.067111 3.258337 3.808814 10 H 1.085359 2.158898 3.386315 3.819197 3.392160 11 N 4.068036 4.498356 4.031985 2.804567 1.892210 12 C 3.897215 4.333594 3.874185 2.632081 1.650510 13 O 4.572187 5.006842 4.554631 3.390389 2.569876 14 Br 6.559604 7.043134 6.486922 5.197664 4.401325 6 7 8 9 10 6 C 0.000000 7 H 1.085861 0.000000 8 H 3.402907 4.310782 0.000000 9 H 3.390218 4.307908 4.131157 0.000000 10 H 2.162539 2.517287 4.907005 2.491356 0.000000 11 N 2.832733 3.000616 2.941902 5.569727 4.941903 12 C 2.645795 2.845955 2.811447 5.416395 4.785681 13 O 3.392966 3.487036 3.470983 6.049422 5.397689 14 Br 5.248601 5.102609 4.995798 8.112004 7.351059 11 12 13 14 11 N 0.000000 12 C 1.267584 0.000000 13 O 2.419291 1.217002 0.000000 14 Br 2.546565 3.139305 3.601981 0.000000 Stoichiometry C6H4BrN2O(1-) Framework group C1[X(C6H4BrN2O)] Deg. of freedom 36 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 3.427987 1.020652 -0.604306 2 6 0 4.011744 -0.231516 -0.392907 3 7 0 3.333000 -1.310505 0.032172 4 6 0 2.024908 -1.160722 0.263263 5 6 0 1.350335 0.057548 0.095150 6 6 0 2.064454 1.169183 -0.367057 7 1 0 1.563186 2.118578 -0.529770 8 1 0 1.480233 -2.040817 0.599564 9 1 0 5.072885 -0.378883 -0.582506 10 1 0 4.029678 1.852380 -0.956730 11 7 0 -0.483492 -0.068626 -0.353867 12 6 0 -0.120850 0.260091 0.815409 13 8 0 -0.326117 0.587554 1.969413 14 35 0 -3.029573 -0.093977 -0.311180 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8212442 0.3446626 0.3427152 Standard basis: 6-31G(d) (6D, 7F) There are 173 symmetry adapted cartesian basis functions of A symmetry. There are 173 symmetry adapted basis functions of A symmetry. 173 basis functions, 351 primitive gaussians, 173 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 645.6193937638 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 3.427987 1.020652 -0.604306 2 C 2 1.9255 1.100 4.011744 -0.231516 -0.392907 3 N 3 1.8300 1.100 3.333000 -1.310505 0.032172 4 C 4 1.9255 1.100 2.024908 -1.160722 0.263263 5 C 5 1.9255 1.100 1.350335 0.057548 0.095150 6 C 6 1.9255 1.100 2.064454 1.169183 -0.367057 7 H 7 1.4430 1.100 1.563186 2.118578 -0.529770 8 H 8 1.4430 1.100 1.480233 -2.040817 0.599564 9 H 9 1.4430 1.100 5.072885 -0.378883 -0.582506 10 H 10 1.4430 1.100 4.029678 1.852380 -0.956730 11 N 11 1.8300 1.100 -0.483492 -0.068626 -0.353867 12 C 12 1.9255 1.100 -0.120850 0.260091 0.815409 13 O 13 1.7500 1.100 -0.326117 0.587554 1.969413 14 Br 14 2.0945 1.100 -3.029573 -0.093977 -0.311180 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 173 RedAO= T EigKep= 7.63D-04 NBF= 173 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 173 Initial guess from the checkpoint file: "/scratch/webmo-13362/556598/Gau-21808.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999984 0.005675 -0.000084 -0.000335 Ang= 0.65 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7489200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1566. Iteration 1 A*A^-1 deviation from orthogonality is 1.47D-15 for 1580 1579. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1566. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1580 1579. Error on total polarization charges = 0.00978 SCF Done: E(RB3LYP) = -2987.56207100 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0066 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 0.000014237 -0.000032983 -0.000022626 2 6 0.000020016 -0.000073157 0.000036970 3 7 -0.000024482 0.000010220 -0.000043797 4 6 -0.000123581 -0.000028612 0.000007671 5 6 -0.000008894 0.000325247 0.000257252 6 6 0.000017534 0.000045638 -0.000032150 7 1 0.000015795 0.000005665 -0.000006912 8 1 -0.000015719 0.000046595 0.000006553 9 1 -0.000003104 -0.000015485 -0.000012608 10 1 0.000008024 0.000028655 -0.000028024 11 7 0.000038628 -0.000092093 0.000106032 12 6 0.000127783 -0.000436537 -0.000422154 13 8 0.000056505 0.000196123 0.000201148 14 35 -0.000122742 0.000020724 -0.000047355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436537 RMS 0.000130403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000346624 RMS 0.000103767 Search for a saddle point. Step number 11 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05940 0.01213 0.01629 0.01872 0.01962 Eigenvalues --- 0.02046 0.02101 0.02149 0.02243 0.02302 Eigenvalues --- 0.03941 0.06884 0.12758 0.15994 0.16014 Eigenvalues --- 0.16026 0.16984 0.21935 0.22058 0.22837 Eigenvalues --- 0.23717 0.25018 0.25622 0.26183 0.35237 Eigenvalues --- 0.35268 0.35286 0.35388 0.41186 0.41804 Eigenvalues --- 0.45403 0.45817 0.46057 0.49045 0.75857 Eigenvalues --- 0.94393 Eigenvectors required to have negative eigenvalues: R13 A18 A20 R10 A19 1 -0.73754 0.47596 -0.30796 -0.17026 -0.16809 D25 D26 R12 D20 D19 1 0.13550 0.10734 0.08514 0.07853 0.07713 RFO step: Lambda0=1.799793454D-07 Lambda=-4.92811046D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00467198 RMS(Int)= 0.00001556 Iteration 2 RMS(Cart)= 0.00001805 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64115 0.00001 0.00000 0.00004 0.00004 2.64119 R2 2.63043 -0.00004 0.00000 -0.00012 -0.00012 2.63032 R3 2.05103 0.00000 0.00000 0.00000 0.00000 2.05104 R4 2.53928 -0.00003 0.00000 -0.00013 -0.00013 2.53915 R5 2.05597 -0.00000 0.00000 -0.00000 -0.00000 2.05597 R6 2.52612 -0.00000 0.00000 0.00005 0.00005 2.52617 R7 2.65067 -0.00000 0.00000 -0.00010 -0.00010 2.65057 R8 2.05654 -0.00001 0.00000 -0.00002 -0.00002 2.05651 R9 2.64517 -0.00002 0.00000 0.00003 0.00003 2.64519 R10 3.11901 0.00025 0.00000 0.00061 0.00061 3.11962 R11 2.05198 0.00000 0.00000 0.00001 0.00001 2.05199 R12 2.39539 -0.00008 0.00000 -0.00000 -0.00000 2.39538 R13 4.81231 -0.00008 0.00000 -0.00140 -0.00140 4.81091 R14 2.29980 -0.00020 0.00000 -0.00011 -0.00011 2.29969 A1 2.07027 -0.00001 0.00000 -0.00008 -0.00008 2.07019 A2 2.09916 0.00003 0.00000 0.00017 0.00017 2.09933 A3 2.11369 -0.00002 0.00000 -0.00009 -0.00009 2.11361 A4 2.16070 -0.00001 0.00000 -0.00005 -0.00005 2.16065 A5 2.09713 0.00000 0.00000 -0.00000 -0.00000 2.09713 A6 2.02531 0.00001 0.00000 0.00005 0.00005 2.02536 A7 2.04767 0.00002 0.00000 0.00010 0.00010 2.04777 A8 2.14981 -0.00002 0.00000 -0.00004 -0.00004 2.14978 A9 2.04044 -0.00000 0.00000 -0.00006 -0.00006 2.04038 A10 2.09293 0.00002 0.00000 0.00009 0.00009 2.09302 A11 2.07599 -0.00002 0.00000 -0.00011 -0.00011 2.07588 A12 2.07482 0.00025 0.00000 0.00161 0.00161 2.07642 A13 2.09599 -0.00025 0.00000 -0.00182 -0.00182 2.09417 A14 2.06155 0.00003 0.00000 0.00016 0.00016 2.06170 A15 2.11760 -0.00000 0.00000 0.00001 0.00001 2.11761 A16 2.10403 -0.00003 0.00000 -0.00017 -0.00017 2.10386 A17 1.84747 0.00016 0.00000 0.00021 0.00021 1.84767 A18 1.39046 -0.00028 0.00000 -0.00009 -0.00009 1.39037 A19 2.21075 0.00017 0.00000 0.00033 0.00032 2.21107 A20 2.68197 0.00011 0.00000 -0.00026 -0.00026 2.68171 D1 -0.00289 0.00004 0.00000 0.00105 0.00105 -0.00183 D2 3.12814 0.00001 0.00000 0.00055 0.00055 3.12869 D3 -3.13287 0.00004 0.00000 0.00095 0.00095 -3.13192 D4 -0.00184 0.00002 0.00000 0.00045 0.00045 -0.00139 D5 0.01903 -0.00000 0.00000 -0.00027 -0.00027 0.01876 D6 -3.12694 -0.00001 0.00000 -0.00062 -0.00062 -3.12756 D7 -3.13427 -0.00001 0.00000 -0.00016 -0.00016 -3.13443 D8 0.00294 -0.00001 0.00000 -0.00052 -0.00052 0.00242 D9 -0.00148 -0.00003 0.00000 -0.00083 -0.00083 -0.00230 D10 -3.13290 -0.00001 0.00000 -0.00034 -0.00034 -3.13324 D11 -0.01110 -0.00001 0.00000 -0.00017 -0.00017 -0.01127 D12 3.13322 0.00003 0.00000 0.00066 0.00066 3.13388 D13 0.02762 0.00004 0.00000 0.00089 0.00089 0.02852 D14 -2.82790 0.00012 0.00000 0.00247 0.00247 -2.82543 D15 -3.11678 -0.00000 0.00000 0.00005 0.00005 -3.11673 D16 0.31089 0.00008 0.00000 0.00162 0.00162 0.31251 D17 -0.03059 -0.00003 0.00000 -0.00063 -0.00063 -0.03123 D18 3.11535 -0.00003 0.00000 -0.00028 -0.00028 3.11506 D19 2.82138 -0.00003 0.00000 -0.00165 -0.00165 2.81973 D20 -0.31586 -0.00003 0.00000 -0.00130 -0.00130 -0.31716 D21 -1.69829 -0.00022 0.00000 -0.00130 -0.00130 -1.69959 D22 1.44628 -0.00009 0.00000 0.00172 0.00172 1.44800 D23 1.73273 -0.00017 0.00000 -0.00000 -0.00000 1.73273 D24 -1.40589 -0.00004 0.00000 0.00301 0.00301 -1.40287 D25 3.12688 0.00035 0.00000 0.00728 0.00728 3.13416 D26 -0.02010 0.00011 0.00000 0.00183 0.00183 -0.01827 Item Value Threshold Converged? Maximum Force 0.000347 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.023548 0.001800 NO RMS Displacement 0.004670 0.001200 NO Predicted change in Energy=-2.374059D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000112 -0.006356 -0.001121 2 6 0 0.075592 0.013112 1.394359 3 7 0 1.230935 0.021309 2.080314 4 6 0 2.364950 0.007262 1.372625 5 6 0 2.394376 -0.028468 -0.029232 6 6 0 1.184245 -0.015822 -0.732650 7 1 0 1.177105 -0.017927 -1.818491 8 1 0 3.296558 0.021508 1.934950 9 1 0 -0.834170 0.033002 1.990699 10 1 0 -0.965284 -0.003054 -0.497114 11 7 0 3.902871 0.768577 -0.847867 12 6 0 3.785121 -0.492115 -0.788244 13 8 0 4.152693 -1.632889 -0.999146 14 35 0 6.114751 1.205786 -2.030094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397655 0.000000 3 N 2.418277 1.343659 0.000000 4 C 2.734926 2.289469 1.336791 0.000000 5 C 2.394532 2.721232 2.409618 1.402621 0.000000 6 C 1.391904 2.398774 2.813597 2.413872 1.399776 7 H 2.165244 3.396572 3.899374 3.405119 2.164095 8 H 3.823050 3.266028 2.070732 1.088259 2.162046 9 H 2.159843 1.087972 2.067081 3.258381 3.808860 10 H 1.085361 2.159017 3.386312 3.819226 3.392179 11 N 4.068050 4.499597 4.033844 2.806312 1.892353 12 C 3.896386 4.333546 3.875062 2.633557 1.650831 13 O 4.570077 5.006091 4.555888 3.392848 2.570327 14 Br 6.555519 7.044203 6.492311 5.203457 4.400911 6 7 8 9 10 6 C 0.000000 7 H 1.085867 0.000000 8 H 3.402845 4.310680 0.000000 9 H 3.390135 4.307871 4.131121 0.000000 10 H 2.162433 2.517159 4.907020 2.491527 0.000000 11 N 2.831869 2.998416 2.944452 5.571183 4.941394 12 C 2.644712 2.843943 2.813946 5.416284 4.784380 13 O 3.390813 3.483325 3.475474 6.048403 5.394635 14 Br 5.242669 5.091424 5.006625 8.113551 7.344264 11 12 13 14 11 N 0.000000 12 C 1.267582 0.000000 13 O 2.419160 1.216945 0.000000 14 Br 2.545825 3.138827 3.601472 0.000000 Stoichiometry C6H4BrN2O(1-) Framework group C1[X(C6H4BrN2O)] Deg. of freedom 36 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 3.423243 1.045218 -0.570335 2 6 0 4.012803 -0.210571 -0.400470 3 7 0 3.338852 -1.306319 -0.012468 4 6 0 2.030039 -1.170424 0.223223 5 6 0 1.350047 0.049786 0.096564 6 6 0 2.059130 1.179418 -0.328298 7 1 0 1.553492 2.131453 -0.458940 8 1 0 1.489527 -2.063790 0.529903 9 1 0 5.074689 -0.346570 -0.594343 10 1 0 4.020918 1.891043 -0.894948 11 7 0 -0.484220 -0.065646 -0.354146 12 6 0 -0.120988 0.224752 0.825047 13 8 0 -0.325962 0.515883 1.988741 14 35 0 -3.029686 -0.081272 -0.314277 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8234590 0.3445515 0.3427435 Standard basis: 6-31G(d) (6D, 7F) There are 173 symmetry adapted cartesian basis functions of A symmetry. There are 173 symmetry adapted basis functions of A symmetry. 173 basis functions, 351 primitive gaussians, 173 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 645.6335080729 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 3.423243 1.045218 -0.570335 2 C 2 1.9255 1.100 4.012803 -0.210571 -0.400470 3 N 3 1.8300 1.100 3.338852 -1.306319 -0.012468 4 C 4 1.9255 1.100 2.030039 -1.170424 0.223223 5 C 5 1.9255 1.100 1.350047 0.049786 0.096564 6 C 6 1.9255 1.100 2.059130 1.179418 -0.328298 7 H 7 1.4430 1.100 1.553492 2.131453 -0.458940 8 H 8 1.4430 1.100 1.489527 -2.063790 0.529903 9 H 9 1.4430 1.100 5.074689 -0.346570 -0.594343 10 H 10 1.4430 1.100 4.020918 1.891043 -0.894948 11 N 11 1.8300 1.100 -0.484220 -0.065646 -0.354146 12 C 12 1.9255 1.100 -0.120988 0.224752 0.825047 13 O 13 1.7500 1.100 -0.325962 0.515883 1.988741 14 Br 14 2.0945 1.100 -3.029686 -0.081272 -0.314277 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 173 RedAO= T EigKep= 7.63D-04 NBF= 173 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 173 Initial guess from the checkpoint file: "/scratch/webmo-13362/556598/Gau-21808.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999843 -0.017732 -0.000076 -0.000294 Ang= -2.03 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7574763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1572. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1589 1413. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 349. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1589 1413. Error on total polarization charges = 0.00978 SCF Done: E(RB3LYP) = -2987.56207847 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0066 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 0.000012357 -0.000037662 -0.000026527 2 6 -0.000010835 0.000003533 0.000021632 3 7 -0.000010627 0.000004780 -0.000012457 4 6 -0.000044880 -0.000107244 -0.000017693 5 6 0.000018716 0.000250304 0.000239014 6 6 0.000011842 0.000041302 -0.000051476 7 1 0.000012125 0.000006479 -0.000004758 8 1 -0.000006365 0.000066454 0.000016657 9 1 -0.000008682 -0.000017651 -0.000010729 10 1 0.000000290 0.000012971 -0.000011118 11 7 0.000000246 -0.000050243 0.000171328 12 6 0.000018988 -0.000336484 -0.000622512 13 8 -0.000029342 0.000103235 0.000237386 14 35 0.000036168 0.000060227 0.000071253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622512 RMS 0.000134361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000317237 RMS 0.000088573 Search for a saddle point. Step number 12 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05370 -0.00816 0.01629 0.01878 0.01967 Eigenvalues --- 0.02042 0.02095 0.02142 0.02207 0.02348 Eigenvalues --- 0.03816 0.11263 0.12878 0.15981 0.16005 Eigenvalues --- 0.16037 0.16971 0.21697 0.22045 0.22718 Eigenvalues --- 0.23256 0.24861 0.26069 0.26350 0.35237 Eigenvalues --- 0.35268 0.35287 0.35393 0.41206 0.41833 Eigenvalues --- 0.45405 0.45818 0.46061 0.49072 0.75914 Eigenvalues --- 0.94486 Eigenvectors required to have negative eigenvalues: R13 A18 A20 D24 R10 1 -0.72541 0.46871 -0.29516 -0.17667 -0.17363 A19 D26 D20 D14 D23 1 -0.17262 0.10749 0.09114 -0.09102 -0.09022 RFO step: Lambda0=7.314535701D-07 Lambda=-8.16181936D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12817582 RMS(Int)= 0.03400011 Iteration 2 RMS(Cart)= 0.06484354 RMS(Int)= 0.00213405 Iteration 3 RMS(Cart)= 0.00271308 RMS(Int)= 0.00091651 Iteration 4 RMS(Cart)= 0.00000617 RMS(Int)= 0.00091650 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64119 0.00003 0.00000 0.00347 0.00338 2.64456 R2 2.63032 0.00001 0.00000 -0.00111 -0.00113 2.62918 R3 2.05104 0.00000 0.00000 -0.00019 -0.00019 2.05085 R4 2.53915 -0.00001 0.00000 -0.00655 -0.00658 2.53257 R5 2.05597 0.00000 0.00000 0.00086 0.00086 2.05683 R6 2.52617 -0.00001 0.00000 0.00133 0.00135 2.52751 R7 2.65057 -0.00001 0.00000 -0.00557 -0.00553 2.64504 R8 2.05651 0.00001 0.00000 0.00015 0.00015 2.05666 R9 2.64519 0.00001 0.00000 0.00318 0.00327 2.64846 R10 3.11962 0.00015 0.00000 -0.00725 -0.00725 3.11237 R11 2.05199 0.00000 0.00000 0.00136 0.00136 2.05335 R12 2.39538 0.00000 0.00000 0.01893 0.01893 2.41432 R13 4.81091 0.00001 0.00000 -0.15888 -0.15888 4.65203 R14 2.29969 -0.00015 0.00000 0.00176 0.00176 2.30145 A1 2.07019 0.00001 0.00000 0.00032 -0.00011 2.07008 A2 2.09933 -0.00001 0.00000 0.00146 0.00165 2.10098 A3 2.11361 0.00000 0.00000 -0.00168 -0.00148 2.11213 A4 2.16065 -0.00001 0.00000 -0.00079 -0.00136 2.15929 A5 2.09713 0.00001 0.00000 0.00007 0.00022 2.09735 A6 2.02536 -0.00000 0.00000 0.00049 0.00065 2.02601 A7 2.04777 0.00000 0.00000 -0.00098 -0.00161 2.04616 A8 2.14978 0.00001 0.00000 0.00418 0.00377 2.15355 A9 2.04038 -0.00001 0.00000 -0.00509 -0.00494 2.03544 A10 2.09302 0.00001 0.00000 0.00097 0.00110 2.09412 A11 2.07588 0.00001 0.00000 -0.00383 -0.00417 2.07171 A12 2.07642 0.00007 0.00000 0.09415 0.09235 2.16877 A13 2.09417 -0.00009 0.00000 -0.10678 -0.10617 1.98800 A14 2.06170 -0.00002 0.00000 -0.00023 -0.00077 2.06093 A15 2.11761 0.00001 0.00000 -0.00107 -0.00125 2.11636 A16 2.10386 0.00001 0.00000 0.00110 0.00079 2.10465 A17 1.84767 0.00030 0.00000 0.07150 0.07150 1.91917 A18 1.39037 -0.00026 0.00000 0.03779 0.03697 1.42734 A19 2.21107 0.00002 0.00000 -0.02369 -0.02452 2.18655 A20 2.68171 0.00024 0.00000 -0.01465 -0.01543 2.66628 D1 -0.00183 -0.00000 0.00000 0.06251 0.06224 0.06041 D2 3.12869 0.00000 0.00000 0.03714 0.03672 -3.11778 D3 -3.13192 0.00000 0.00000 0.05280 0.05323 -3.07869 D4 -0.00139 0.00000 0.00000 0.02743 0.02770 0.02631 D5 0.01876 0.00002 0.00000 0.00053 0.00132 0.02008 D6 -3.12756 -0.00001 0.00000 -0.04867 -0.04732 3.10830 D7 -3.13443 0.00002 0.00000 0.01035 0.01041 -3.12402 D8 0.00242 -0.00001 0.00000 -0.03886 -0.03822 -0.03580 D9 -0.00230 -0.00002 0.00000 -0.06830 -0.06861 -0.07091 D10 -3.13324 -0.00002 0.00000 -0.04388 -0.04403 3.10591 D11 -0.01127 0.00002 0.00000 0.01209 0.01250 0.00123 D12 3.13388 -0.00002 0.00000 -0.00560 -0.00430 3.12957 D13 0.02852 0.00000 0.00000 0.04728 0.04733 0.07585 D14 -2.82543 0.00005 0.00000 0.12803 0.13092 -2.69451 D15 -3.11673 0.00004 0.00000 0.06546 0.06467 -3.05206 D16 0.31251 0.00009 0.00000 0.14621 0.14826 0.46076 D17 -0.03123 -0.00002 0.00000 -0.05141 -0.05196 -0.08319 D18 3.11506 0.00001 0.00000 -0.00260 -0.00366 3.11140 D19 2.81973 -0.00005 0.00000 -0.09902 -0.09547 2.72427 D20 -0.31716 -0.00002 0.00000 -0.05021 -0.04716 -0.36432 D21 -1.69959 0.00014 0.00000 0.25443 0.25381 -1.44578 D22 1.44800 -0.00010 0.00000 0.30646 0.30617 1.75417 D23 1.73273 0.00018 0.00000 0.31829 0.31858 2.05131 D24 -1.40287 -0.00006 0.00000 0.37031 0.37094 -1.03193 D25 3.13416 -0.00032 0.00000 0.16688 0.16665 -2.98238 D26 -0.01827 0.00011 0.00000 0.07302 0.07325 0.05499 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.594699 0.001800 NO RMS Displacement 0.157816 0.001200 NO Predicted change in Energy=-2.344163D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026512 -0.054577 -0.002978 2 6 0 0.080858 -0.039865 1.395332 3 7 0 1.216668 0.091997 2.094352 4 6 0 2.360401 0.131397 1.402083 5 6 0 2.419414 0.043915 0.006374 6 6 0 1.219564 0.000806 -0.716621 7 1 0 1.229427 -0.038897 -1.802435 8 1 0 3.275682 0.250307 1.978795 9 1 0 -0.835518 -0.104541 1.979064 10 1 0 -0.929243 -0.105835 -0.514543 11 7 0 4.114094 0.698490 -0.659048 12 6 0 3.724971 -0.505795 -0.833820 13 8 0 3.837992 -1.622526 -1.306433 14 35 0 6.139033 1.129047 -1.991135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399443 0.000000 3 N 2.415936 1.340179 0.000000 4 C 2.730535 2.285977 1.337503 0.000000 5 C 2.394947 2.721226 2.410096 1.399693 0.000000 6 C 1.391304 2.399719 2.812453 2.409869 1.401506 7 H 2.164554 3.397782 3.899005 3.402504 2.166729 8 H 3.818047 3.260602 2.068322 1.088336 2.160148 9 H 2.161962 1.088426 2.064797 3.256144 3.808954 10 H 1.085262 2.161546 3.383845 3.814642 3.392239 11 N 4.207834 4.586136 4.042787 2.765013 1.934734 12 C 3.817394 4.297182 3.901684 2.695798 1.646993 13 O 4.322596 4.890849 4.623447 3.549025 2.552028 14 Br 6.535797 7.038181 6.480459 5.175644 4.359256 6 7 8 9 10 6 C 0.000000 7 H 1.086584 0.000000 8 H 3.399285 4.309118 0.000000 9 H 3.391338 4.309065 4.126486 0.000000 10 H 2.160921 2.514558 4.901527 2.495368 0.000000 11 N 2.977984 3.189417 2.803929 5.665965 5.109117 12 C 2.558798 2.717342 2.946923 5.373210 4.682267 13 O 3.136758 3.091684 3.823142 5.911046 5.064975 14 Br 5.205621 5.050142 4.973057 8.119641 7.325693 11 12 13 14 11 N 0.000000 12 C 1.277601 0.000000 13 O 2.425377 1.217877 0.000000 14 Br 2.461749 3.136842 3.651679 0.000000 Stoichiometry C6H4BrN2O(1-) Framework group C1[X(C6H4BrN2O)] Deg. of freedom 36 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 3.409922 0.799721 -0.828947 2 6 0 4.014899 -0.310179 -0.228476 3 7 0 3.335269 -1.275432 0.405928 4 6 0 2.013593 -1.112656 0.530798 5 6 0 1.324355 0.000307 0.035414 6 6 0 2.032727 0.955078 -0.706773 7 1 0 1.522794 1.816440 -1.129489 8 1 0 1.469989 -1.907864 1.037368 9 1 0 5.093242 -0.444942 -0.289198 10 1 0 4.007263 1.519635 -1.379130 11 7 0 -0.569467 -0.366154 -0.114052 12 6 0 -0.103814 0.552115 0.642397 13 8 0 -0.227851 1.498463 1.398878 14 35 0 -3.022320 -0.193891 -0.232577 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8581919 0.3513480 0.3401123 Standard basis: 6-31G(d) (6D, 7F) There are 173 symmetry adapted cartesian basis functions of A symmetry. There are 173 symmetry adapted basis functions of A symmetry. 173 basis functions, 351 primitive gaussians, 173 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 647.5573478658 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 3.409922 0.799721 -0.828947 2 C 2 1.9255 1.100 4.014899 -0.310179 -0.228476 3 N 3 1.8300 1.100 3.335269 -1.275432 0.405928 4 C 4 1.9255 1.100 2.013593 -1.112656 0.530798 5 C 5 1.9255 1.100 1.324355 0.000307 0.035414 6 C 6 1.9255 1.100 2.032727 0.955078 -0.706773 7 H 7 1.4430 1.100 1.522794 1.816440 -1.129489 8 H 8 1.4430 1.100 1.469989 -1.907864 1.037368 9 H 9 1.4430 1.100 5.093242 -0.444942 -0.289198 10 H 10 1.4430 1.100 4.007263 1.519635 -1.379130 11 N 11 1.8300 1.100 -0.569467 -0.366154 -0.114052 12 C 12 1.9255 1.100 -0.103814 0.552115 0.642397 13 O 13 1.7500 1.100 -0.227851 1.498463 1.398878 14 Br 14 2.0945 1.100 -3.022320 -0.193891 -0.232577 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 173 RedAO= T EigKep= 7.62D-04 NBF= 173 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 173 Initial guess from the checkpoint file: "/scratch/webmo-13362/556598/Gau-21808.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.978125 0.208003 -0.002296 0.001097 Ang= 24.01 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7291443. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 636. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1039 303. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 312. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1167 510. Error on total polarization charges = 0.00973 SCF Done: E(RB3LYP) = -2987.55865462 A.U. after 15 cycles NFock= 15 Conv=0.30D-08 -V/T= 2.0066 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 0.000179624 0.001056980 0.000723831 2 6 -0.002845223 0.003735800 -0.001142037 3 7 0.000252828 -0.001241735 0.000288681 4 6 0.002566888 -0.000407429 0.001153316 5 6 -0.000684421 -0.009342371 -0.000108533 6 6 -0.000894041 0.000781554 0.000743454 7 1 -0.000250808 -0.000129471 0.000352040 8 1 0.000227507 -0.001621665 -0.000623246 9 1 -0.000024940 0.000022791 -0.000290760 10 1 -0.000215740 -0.000813015 0.000065013 11 7 -0.001912988 -0.000896996 -0.007710653 12 6 0.001134423 0.010502505 0.005232156 13 8 0.001898749 0.000194064 -0.000318794 14 35 0.000568142 -0.001841011 0.001635533 ------------------------------------------------------------------- Cartesian Forces: Max 0.010502505 RMS 0.002851951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006641684 RMS 0.002257747 Search for a saddle point. Step number 13 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05377 0.01075 0.01659 0.01876 0.01984 Eigenvalues --- 0.02057 0.02104 0.02144 0.02264 0.02371 Eigenvalues --- 0.03869 0.11424 0.12869 0.15971 0.15999 Eigenvalues --- 0.16031 0.16972 0.21669 0.22039 0.22840 Eigenvalues --- 0.23177 0.24755 0.26025 0.26435 0.35237 Eigenvalues --- 0.35268 0.35288 0.35393 0.41185 0.41834 Eigenvalues --- 0.45403 0.45824 0.46058 0.49119 0.76029 Eigenvalues --- 0.94493 Eigenvectors required to have negative eigenvalues: R13 A18 A20 R10 A19 1 -0.74665 0.47306 -0.29209 -0.17419 -0.17346 D26 D24 R12 D20 D14 1 0.12789 -0.09821 0.08828 0.08047 -0.07130 RFO step: Lambda0=5.740012422D-04 Lambda=-5.58377557D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10431161 RMS(Int)= 0.00972434 Iteration 2 RMS(Cart)= 0.01236814 RMS(Int)= 0.00053075 Iteration 3 RMS(Cart)= 0.00021317 RMS(Int)= 0.00050431 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00050431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64456 -0.00122 0.00000 -0.00288 -0.00292 2.64164 R2 2.62918 0.00040 0.00000 0.00059 0.00060 2.62979 R3 2.05085 0.00019 0.00000 0.00028 0.00028 2.05113 R4 2.53257 0.00166 0.00000 0.00570 0.00566 2.53823 R5 2.05683 -0.00014 0.00000 -0.00082 -0.00082 2.05601 R6 2.52751 0.00159 0.00000 -0.00050 -0.00051 2.52700 R7 2.64504 0.00051 0.00000 0.00473 0.00476 2.64980 R8 2.05666 -0.00031 0.00000 -0.00043 -0.00043 2.05622 R9 2.64846 0.00123 0.00000 -0.00161 -0.00155 2.64691 R10 3.11237 -0.00071 0.00000 0.01184 0.01184 3.12420 R11 2.05335 -0.00035 0.00000 -0.00116 -0.00116 2.05218 R12 2.41432 -0.00385 0.00000 -0.01723 -0.01723 2.39708 R13 4.65203 -0.00074 0.00000 0.13220 0.13220 4.78423 R14 2.30145 0.00013 0.00000 -0.00274 -0.00274 2.29871 A1 2.07008 0.00024 0.00000 0.00056 0.00034 2.07041 A2 2.10098 -0.00031 0.00000 -0.00145 -0.00135 2.09962 A3 2.11213 0.00007 0.00000 0.00088 0.00099 2.11311 A4 2.15929 -0.00075 0.00000 0.00077 0.00040 2.15969 A5 2.09735 0.00015 0.00000 -0.00039 -0.00034 2.09701 A6 2.02601 0.00064 0.00000 0.00038 0.00043 2.02644 A7 2.04616 0.00083 0.00000 0.00257 0.00218 2.04834 A8 2.15355 -0.00029 0.00000 -0.00278 -0.00299 2.15056 A9 2.03544 0.00082 0.00000 0.00521 0.00530 2.04074 A10 2.09412 -0.00054 0.00000 -0.00232 -0.00224 2.09189 A11 2.07171 -0.00112 0.00000 0.00247 0.00222 2.07393 A12 2.16877 -0.00351 0.00000 -0.06497 -0.06585 2.10291 A13 1.98800 0.00527 0.00000 0.07746 0.07772 2.06572 A14 2.06093 0.00124 0.00000 0.00200 0.00167 2.06259 A15 2.11636 -0.00081 0.00000 0.00009 -0.00009 2.11627 A16 2.10465 -0.00038 0.00000 -0.00020 -0.00040 2.10426 A17 1.91917 -0.00549 0.00000 -0.05449 -0.05449 1.86468 A18 1.42734 0.00664 0.00000 -0.03572 -0.03603 1.39131 A19 2.18655 -0.00069 0.00000 0.02342 0.02310 2.20965 A20 2.66628 -0.00577 0.00000 0.01562 0.01533 2.68161 D1 0.06041 -0.00114 0.00000 -0.04522 -0.04537 0.01505 D2 -3.11778 0.00013 0.00000 -0.01935 -0.01959 -3.13736 D3 -3.07869 -0.00115 0.00000 -0.03917 -0.03894 -3.11763 D4 0.02631 0.00012 0.00000 -0.01331 -0.01316 0.01315 D5 0.02008 -0.00037 0.00000 -0.00598 -0.00555 0.01453 D6 3.10830 0.00071 0.00000 0.03453 0.03527 -3.13962 D7 -3.12402 -0.00035 0.00000 -0.01207 -0.01204 -3.13606 D8 -0.03580 0.00073 0.00000 0.02845 0.02879 -0.00702 D9 -0.07091 0.00157 0.00000 0.05476 0.05461 -0.01630 D10 3.10591 0.00035 0.00000 0.02988 0.02980 3.13570 D11 0.00123 -0.00055 0.00000 -0.01400 -0.01375 -0.01251 D12 3.12957 -0.00113 0.00000 -0.00455 -0.00382 3.12576 D13 0.07585 -0.00094 0.00000 -0.03443 -0.03442 0.04143 D14 -2.69451 -0.00412 0.00000 -0.10007 -0.09843 -2.79294 D15 -3.05206 -0.00036 0.00000 -0.04423 -0.04468 -3.09674 D16 0.46076 -0.00354 0.00000 -0.10987 -0.10870 0.35207 D17 -0.08319 0.00130 0.00000 0.04269 0.04241 -0.04078 D18 3.11140 0.00024 0.00000 0.00245 0.00187 3.11328 D19 2.72427 0.00250 0.00000 0.07395 0.07591 2.80017 D20 -0.36432 0.00144 0.00000 0.03370 0.03537 -0.32896 D21 -1.44578 -0.00059 0.00000 -0.15993 -0.16038 -1.60616 D22 1.75417 -0.00212 0.00000 -0.19225 -0.19247 1.56170 D23 2.05131 -0.00254 0.00000 -0.21029 -0.21007 1.84123 D24 -1.03193 -0.00406 0.00000 -0.24261 -0.24216 -1.27409 D25 -2.98238 -0.00653 0.00000 -0.12721 -0.12734 -3.10972 D26 0.05499 -0.00268 0.00000 -0.07077 -0.07063 -0.01565 Item Value Threshold Converged? Maximum Force 0.006642 0.000450 NO RMS Force 0.002258 0.000300 NO Maximum Displacement 0.426316 0.001800 NO RMS Displacement 0.109929 0.001200 NO Predicted change in Energy=-3.209430D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003992 -0.021327 0.001730 2 6 0 0.076937 0.004551 1.397483 3 7 0 1.230888 0.046495 2.083597 4 6 0 2.366323 0.044672 1.377215 5 6 0 2.399558 -0.013118 -0.023411 6 6 0 1.188981 -0.021272 -0.727939 7 1 0 1.182057 -0.039014 -1.813741 8 1 0 3.296544 0.094145 1.939547 9 1 0 -0.833963 0.001139 1.992447 10 1 0 -0.960449 -0.032615 -0.496112 11 7 0 3.958810 0.754044 -0.780859 12 6 0 3.769489 -0.499878 -0.810567 13 8 0 4.063589 -1.639660 -1.117318 14 35 0 6.137098 1.195764 -1.993084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397898 0.000000 3 N 2.417445 1.343172 0.000000 4 C 2.734396 2.289827 1.337233 0.000000 5 C 2.395712 2.722833 2.410151 1.402212 0.000000 6 C 1.391623 2.398902 2.812665 2.412915 1.400687 7 H 2.164274 3.396343 3.898581 3.404657 2.165239 8 H 3.822220 3.266149 2.071221 1.088106 2.160854 9 H 2.160006 1.087995 2.067359 3.259177 3.810452 10 H 1.085413 2.159457 3.385722 3.818736 3.393151 11 N 4.105390 4.513962 4.018369 2.774258 1.895661 12 C 3.881727 4.331844 3.888343 2.655523 1.653258 13 O 4.511274 4.992098 4.594907 3.455485 2.571239 14 Br 6.563198 7.045600 6.481592 5.186778 4.394338 6 7 8 9 10 6 C 0.000000 7 H 1.085968 0.000000 8 H 3.401562 4.309983 0.000000 9 H 3.390177 4.307321 4.131892 0.000000 10 H 2.161926 2.515257 4.906169 2.492000 0.000000 11 N 2.876781 3.066943 2.876573 5.588270 4.989892 12 C 2.625817 2.813104 2.853010 5.412918 4.763353 13 O 3.321772 3.369020 3.597062 6.029003 5.311257 14 Br 5.250298 5.109723 4.974725 8.118329 7.356970 11 12 13 14 11 N 0.000000 12 C 1.268482 0.000000 13 O 2.419505 1.216426 0.000000 14 Br 2.531707 3.143107 3.620226 0.000000 Stoichiometry C6H4BrN2O(1-) Framework group C1[X(C6H4BrN2O)] Deg. of freedom 36 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 3.431701 0.797232 -0.855861 2 6 0 4.014304 -0.339705 -0.288352 3 7 0 3.327627 -1.263023 0.404518 4 6 0 2.016042 -1.059477 0.567325 5 6 0 1.345130 0.065080 0.065881 6 6 0 2.066030 1.002678 -0.684542 7 1 0 1.569245 1.870323 -1.108482 8 1 0 1.463930 -1.819371 1.116607 9 1 0 5.080590 -0.522704 -0.403578 10 1 0 4.036474 1.496719 -1.424271 11 7 0 -0.498274 -0.230999 -0.262343 12 6 0 -0.118005 0.516181 0.689584 13 8 0 -0.306208 1.270417 1.625212 14 35 0 -3.029636 -0.189203 -0.261183 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8181854 0.3463876 0.3411448 Standard basis: 6-31G(d) (6D, 7F) There are 173 symmetry adapted cartesian basis functions of A symmetry. There are 173 symmetry adapted basis functions of A symmetry. 173 basis functions, 351 primitive gaussians, 173 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 645.6752879324 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 3.431701 0.797232 -0.855861 2 C 2 1.9255 1.100 4.014304 -0.339705 -0.288352 3 N 3 1.8300 1.100 3.327627 -1.263023 0.404518 4 C 4 1.9255 1.100 2.016042 -1.059477 0.567325 5 C 5 1.9255 1.100 1.345130 0.065080 0.065881 6 C 6 1.9255 1.100 2.066030 1.002678 -0.684542 7 H 7 1.4430 1.100 1.569245 1.870323 -1.108482 8 H 8 1.4430 1.100 1.463930 -1.819371 1.116607 9 H 9 1.4430 1.100 5.080590 -0.522704 -0.403578 10 H 10 1.4430 1.100 4.036474 1.496719 -1.424271 11 N 11 1.8300 1.100 -0.498274 -0.230999 -0.262343 12 C 12 1.9255 1.100 -0.118005 0.516181 0.689584 13 O 13 1.7500 1.100 -0.306208 1.270417 1.625212 14 Br 14 2.0945 1.100 -3.029636 -0.189203 -0.261183 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 173 RedAO= T EigKep= 7.63D-04 NBF= 173 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 173 Initial guess from the checkpoint file: "/scratch/webmo-13362/556598/Gau-21808.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999521 -0.030891 0.001948 -0.000699 Ang= -3.55 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7394700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1557. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1553 1549. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1557. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1570 1257. Error on total polarization charges = 0.00977 SCF Done: E(RB3LYP) = -2987.56174589 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0066 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 0.000083707 0.000036808 0.000020117 2 6 0.000068927 0.000375453 -0.000090376 3 7 -0.000002744 -0.000113153 0.000156994 4 6 -0.000080187 -0.000625890 -0.000162051 5 6 0.000145689 -0.001249333 0.001184653 6 6 0.000428604 0.000911633 -0.000377938 7 1 -0.000042212 -0.000025283 -0.000057062 8 1 0.000022338 -0.000391001 -0.000025928 9 1 0.000013736 0.000282296 0.000018768 10 1 0.000012521 -0.000308169 -0.000000683 11 7 -0.001305798 0.000186022 -0.001189911 12 6 -0.000037799 0.001564494 -0.000102468 13 8 0.000355179 -0.000264091 0.000498262 14 35 0.000338038 -0.000379787 0.000127622 ------------------------------------------------------------------- Cartesian Forces: Max 0.001564494 RMS 0.000521829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001751335 RMS 0.000419635 Search for a saddle point. Step number 14 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 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 --- -0.05615 0.01134 0.01690 0.01933 0.02004 Eigenvalues --- 0.02059 0.02109 0.02131 0.02312 0.02492 Eigenvalues --- 0.03661 0.09736 0.12681 0.15974 0.16004 Eigenvalues --- 0.16034 0.16968 0.21195 0.22048 0.22774 Eigenvalues --- 0.23101 0.24818 0.25939 0.26382 0.35237 Eigenvalues --- 0.35268 0.35287 0.35386 0.41234 0.41794 Eigenvalues --- 0.45412 0.45806 0.46059 0.49044 0.76032 Eigenvalues --- 0.94333 Eigenvectors required to have negative eigenvalues: R13 A18 A20 R10 A19 1 0.73932 -0.48080 0.30232 0.17923 0.17509 D26 D24 R12 D20 D14 1 -0.11050 0.09883 -0.08876 -0.08048 0.07495 RFO step: Lambda0=4.497230939D-06 Lambda=-5.02593604D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03870058 RMS(Int)= 0.00127219 Iteration 2 RMS(Cart)= 0.00163685 RMS(Int)= 0.00002968 Iteration 3 RMS(Cart)= 0.00000223 RMS(Int)= 0.00002963 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64164 0.00006 0.00000 -0.00014 -0.00014 2.64151 R2 2.62979 -0.00007 0.00000 0.00022 0.00021 2.63000 R3 2.05113 -0.00001 0.00000 -0.00012 -0.00012 2.05101 R4 2.53823 0.00000 0.00000 0.00073 0.00073 2.53896 R5 2.05601 -0.00000 0.00000 -0.00002 -0.00002 2.05600 R6 2.52700 -0.00003 0.00000 -0.00072 -0.00071 2.52629 R7 2.64980 -0.00019 0.00000 -0.00007 -0.00007 2.64973 R8 2.05622 -0.00001 0.00000 0.00021 0.00021 2.05643 R9 2.64691 -0.00026 0.00000 -0.00181 -0.00182 2.64510 R10 3.12420 -0.00056 0.00000 -0.00713 -0.00713 3.11708 R11 2.05218 0.00006 0.00000 0.00002 0.00002 2.05220 R12 2.39708 -0.00033 0.00000 -0.00211 -0.00211 2.39497 R13 4.78423 0.00016 0.00000 0.02839 0.02839 4.81263 R14 2.29871 0.00020 0.00000 0.00099 0.00099 2.29971 A1 2.07041 0.00003 0.00000 -0.00003 -0.00005 2.07036 A2 2.09962 -0.00000 0.00000 -0.00021 -0.00020 2.09942 A3 2.11311 -0.00003 0.00000 0.00022 0.00023 2.11334 A4 2.15969 0.00009 0.00000 0.00135 0.00133 2.16102 A5 2.09701 -0.00001 0.00000 -0.00003 -0.00002 2.09699 A6 2.02644 -0.00007 0.00000 -0.00133 -0.00132 2.02512 A7 2.04834 -0.00019 0.00000 -0.00121 -0.00123 2.04711 A8 2.15056 0.00001 0.00000 -0.00072 -0.00074 2.14982 A9 2.04074 0.00004 0.00000 0.00002 0.00002 2.04076 A10 2.09189 -0.00005 0.00000 0.00071 0.00072 2.09261 A11 2.07393 0.00026 0.00000 0.00284 0.00283 2.07676 A12 2.10291 -0.00021 0.00000 -0.02078 -0.02080 2.08211 A13 2.06572 0.00001 0.00000 0.01996 0.01999 2.08570 A14 2.06259 -0.00019 0.00000 -0.00180 -0.00182 2.06077 A15 2.11627 0.00006 0.00000 0.00137 0.00138 2.11765 A16 2.10426 0.00013 0.00000 0.00042 0.00043 2.10468 A17 1.86468 -0.00175 0.00000 -0.02148 -0.02148 1.84320 A18 1.39131 0.00066 0.00000 0.00038 0.00031 1.39162 A19 2.20965 -0.00026 0.00000 0.00008 0.00001 2.20966 A20 2.68161 -0.00039 0.00000 0.00027 0.00020 2.68180 D1 0.01505 -0.00031 0.00000 -0.01490 -0.01491 0.00013 D2 -3.13736 -0.00021 0.00000 -0.01606 -0.01607 3.12975 D3 -3.11763 -0.00026 0.00000 -0.01280 -0.01279 -3.13042 D4 0.01315 -0.00015 0.00000 -0.01396 -0.01395 -0.00080 D5 0.01453 0.00012 0.00000 0.00862 0.00864 0.02317 D6 -3.13962 0.00017 0.00000 0.00774 0.00777 -3.13185 D7 -3.13606 0.00006 0.00000 0.00650 0.00650 -3.12956 D8 -0.00702 0.00012 0.00000 0.00562 0.00563 -0.00139 D9 -0.01630 0.00022 0.00000 0.00675 0.00674 -0.00957 D10 3.13570 0.00012 0.00000 0.00786 0.00784 -3.13964 D11 -0.01251 0.00007 0.00000 0.00749 0.00750 -0.00502 D12 3.12576 0.00002 0.00000 0.00848 0.00850 3.13426 D13 0.04143 -0.00023 0.00000 -0.01297 -0.01297 0.02847 D14 -2.79294 -0.00049 0.00000 -0.02401 -0.02393 -2.81687 D15 -3.09674 -0.00019 0.00000 -0.01398 -0.01400 -3.11074 D16 0.35207 -0.00045 0.00000 -0.02502 -0.02497 0.32710 D17 -0.04078 0.00013 0.00000 0.00426 0.00424 -0.03654 D18 3.11328 0.00008 0.00000 0.00513 0.00509 3.11837 D19 2.80017 0.00035 0.00000 0.00791 0.00801 2.80818 D20 -0.32896 0.00029 0.00000 0.00878 0.00886 -0.32010 D21 -1.60616 -0.00071 0.00000 -0.07779 -0.07782 -1.68398 D22 1.56170 -0.00091 0.00000 -0.09354 -0.09357 1.46813 D23 1.84123 -0.00101 0.00000 -0.08586 -0.08583 1.75540 D24 -1.27409 -0.00121 0.00000 -0.10162 -0.10159 -1.37568 D25 -3.10972 -0.00090 0.00000 -0.03766 -0.03766 3.13580 D26 -0.01565 -0.00051 0.00000 -0.00917 -0.00917 -0.02481 Item Value Threshold Converged? Maximum Force 0.001751 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.170845 0.001800 NO RMS Displacement 0.038501 0.001200 NO Predicted change in Energy=-2.589120D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001229 -0.012570 0.000380 2 6 0 0.076991 0.006116 1.396025 3 7 0 1.232078 0.026141 2.081973 4 6 0 2.365834 0.016660 1.373672 5 6 0 2.394735 -0.018646 -0.027760 6 6 0 1.184895 -0.010666 -0.731647 7 1 0 1.177289 -0.015673 -1.817588 8 1 0 3.297803 0.040101 1.935010 9 1 0 -0.832818 0.016230 1.992565 10 1 0 -0.964259 -0.017838 -0.495386 11 7 0 3.911950 0.772703 -0.836283 12 6 0 3.777816 -0.486867 -0.795003 13 8 0 4.127918 -1.629066 -1.026911 14 35 0 6.128395 1.187301 -2.020059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397824 0.000000 3 N 2.418577 1.343560 0.000000 4 C 2.734619 2.288977 1.336856 0.000000 5 C 2.393678 2.720241 2.409305 1.402175 0.000000 6 C 1.391737 2.398900 2.814256 2.414070 1.399726 7 H 2.165210 3.396827 3.900170 3.405558 2.164640 8 H 3.822691 3.265776 2.070993 1.088216 2.161354 9 H 2.159923 1.087986 2.066854 3.257976 3.807890 10 H 1.085348 2.159215 3.386534 3.818913 3.391388 11 N 4.075586 4.503084 4.031785 2.801067 1.892587 12 C 3.888469 4.328942 3.875686 2.636357 1.649486 13 O 4.549499 4.995442 4.559688 3.402374 2.568205 14 Br 6.562318 7.048710 6.492216 5.200449 4.400429 6 7 8 9 10 6 C 0.000000 7 H 1.085979 0.000000 8 H 3.402648 4.310647 0.000000 9 H 3.390165 4.307994 4.131091 0.000000 10 H 2.162114 2.516833 4.906664 2.491654 0.000000 11 N 2.839269 3.010460 2.931543 5.575613 4.951625 12 C 2.637047 2.833804 2.821538 5.411246 4.774624 13 O 3.371614 3.454623 3.499740 6.035986 5.367387 14 Br 5.247220 5.099175 4.997088 8.119793 7.354096 11 12 13 14 11 N 0.000000 12 C 1.267364 0.000000 13 O 2.418982 1.216952 0.000000 14 Br 2.546732 3.135096 3.594465 0.000000 Stoichiometry C6H4BrN2O(1-) Framework group C1[X(C6H4BrN2O)] Deg. of freedom 36 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 3.428598 0.974177 -0.669862 2 6 0 4.015669 -0.255883 -0.359684 3 7 0 3.336839 -1.305260 0.133419 4 6 0 2.026560 -1.143623 0.343722 5 6 0 1.349414 0.055655 0.080478 6 6 0 2.061989 1.132595 -0.459588 7 1 0 1.559113 2.066236 -0.693640 8 1 0 1.481232 -1.999491 0.736561 9 1 0 5.079904 -0.410513 -0.524638 10 1 0 4.030375 1.781087 -1.075745 11 7 0 -0.485260 -0.116867 -0.350904 12 6 0 -0.120175 0.323151 0.780161 13 8 0 -0.323092 0.766396 1.895209 14 35 0 -3.031408 -0.118001 -0.296377 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8442294 0.3447037 0.3422519 Standard basis: 6-31G(d) (6D, 7F) There are 173 symmetry adapted cartesian basis functions of A symmetry. There are 173 symmetry adapted basis functions of A symmetry. 173 basis functions, 351 primitive gaussians, 173 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 645.8054307329 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 3.428598 0.974177 -0.669862 2 C 2 1.9255 1.100 4.015669 -0.255883 -0.359684 3 N 3 1.8300 1.100 3.336839 -1.305260 0.133419 4 C 4 1.9255 1.100 2.026560 -1.143623 0.343722 5 C 5 1.9255 1.100 1.349414 0.055655 0.080478 6 C 6 1.9255 1.100 2.061989 1.132595 -0.459588 7 H 7 1.4430 1.100 1.559113 2.066236 -0.693640 8 H 8 1.4430 1.100 1.481232 -1.999491 0.736561 9 H 9 1.4430 1.100 5.079904 -0.410513 -0.524638 10 H 10 1.4430 1.100 4.030375 1.781087 -1.075745 11 N 11 1.8300 1.100 -0.485260 -0.116867 -0.350904 12 C 12 1.9255 1.100 -0.120175 0.323151 0.780161 13 O 13 1.7500 1.100 -0.323092 0.766396 1.895209 14 Br 14 2.0945 1.100 -3.031408 -0.118001 -0.296377 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 173 RedAO= T EigKep= 7.63D-04 NBF= 173 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 173 Initial guess from the checkpoint file: "/scratch/webmo-13362/556598/Gau-21808.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.992826 -0.119565 0.000213 -0.000563 Ang= -13.73 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7432428. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1571. Iteration 1 A*A^-1 deviation from orthogonality is 1.49D-15 for 1046 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1571. Iteration 1 A^-1*A deviation from orthogonality is 1.29D-15 for 869 732. Error on total polarization charges = 0.00980 SCF Done: E(RB3LYP) = -2987.56203634 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0066 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 -0.000100800 0.000104721 -0.000001449 2 6 -0.000129527 0.000250046 0.000042681 3 7 -0.000020202 -0.000454303 -0.000107223 4 6 0.000066811 0.000425932 0.000160957 5 6 -0.000017197 0.000029657 -0.000022853 6 6 -0.000212723 -0.000312130 0.000061038 7 1 0.000031684 0.000173292 0.000069501 8 1 -0.000005947 -0.000104604 0.000010407 9 1 -0.000009989 0.000047653 -0.000034598 10 1 -0.000035830 0.000032904 0.000021356 11 7 -0.000024847 0.000003962 0.000097470 12 6 0.000305094 -0.000377157 -0.000613369 13 8 0.000075246 0.000307747 0.000307273 14 35 0.000078228 -0.000127720 0.000008808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000613369 RMS 0.000193511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000480514 RMS 0.000143422 Search for a saddle point. Step number 15 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 9 10 11 12 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05872 0.00986 0.01726 0.01977 0.02000 Eigenvalues --- 0.02079 0.02129 0.02235 0.02343 0.02770 Eigenvalues --- 0.03650 0.08189 0.12197 0.15966 0.16002 Eigenvalues --- 0.16032 0.16911 0.20768 0.22053 0.22686 Eigenvalues --- 0.22963 0.23243 0.25458 0.26215 0.35237 Eigenvalues --- 0.35268 0.35287 0.35383 0.41229 0.41774 Eigenvalues --- 0.45405 0.45816 0.46055 0.49104 0.75922 Eigenvalues --- 0.94260 Eigenvectors required to have negative eigenvalues: R13 A18 A20 A19 R10 1 -0.73549 0.48933 -0.30797 -0.18007 -0.17784 D20 D26 D24 R12 D14 1 0.09101 0.08840 -0.08701 0.08585 -0.08299 RFO step: Lambda0=2.764335684D-09 Lambda=-2.00370290D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00743817 RMS(Int)= 0.00004827 Iteration 2 RMS(Cart)= 0.00005447 RMS(Int)= 0.00000430 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64151 -0.00006 0.00000 -0.00017 -0.00017 2.64134 R2 2.63000 0.00014 0.00000 0.00034 0.00034 2.63034 R3 2.05101 0.00002 0.00000 0.00003 0.00003 2.05104 R4 2.53896 0.00004 0.00000 0.00004 0.00004 2.53900 R5 2.05600 -0.00001 0.00000 -0.00005 -0.00005 2.05595 R6 2.52629 0.00008 0.00000 -0.00012 -0.00012 2.52617 R7 2.64973 0.00015 0.00000 0.00061 0.00061 2.65034 R8 2.05643 0.00000 0.00000 0.00003 0.00003 2.05646 R9 2.64510 0.00026 0.00000 0.00032 0.00032 2.64542 R10 3.11708 0.00048 0.00000 0.00202 0.00202 3.11910 R11 2.05220 -0.00007 0.00000 -0.00022 -0.00022 2.05198 R12 2.39497 -0.00005 0.00000 -0.00014 -0.00014 2.39483 R13 4.81263 0.00004 0.00000 0.00185 0.00185 4.81447 R14 2.29971 -0.00034 0.00000 -0.00026 -0.00026 2.29945 A1 2.07036 -0.00003 0.00000 -0.00016 -0.00016 2.07020 A2 2.09942 -0.00003 0.00000 -0.00024 -0.00024 2.09919 A3 2.11334 0.00006 0.00000 0.00041 0.00041 2.11375 A4 2.16102 -0.00007 0.00000 -0.00024 -0.00024 2.16078 A5 2.09699 0.00001 0.00000 0.00005 0.00005 2.09704 A6 2.02512 0.00006 0.00000 0.00021 0.00021 2.02533 A7 2.04711 0.00018 0.00000 0.00053 0.00053 2.04763 A8 2.14982 -0.00003 0.00000 0.00003 0.00002 2.14983 A9 2.04076 0.00001 0.00000 -0.00012 -0.00013 2.04063 A10 2.09261 0.00002 0.00000 0.00011 0.00010 2.09270 A11 2.07676 -0.00020 0.00000 -0.00075 -0.00074 2.07602 A12 2.08211 -0.00014 0.00000 -0.00444 -0.00444 2.07767 A13 2.08570 0.00033 0.00000 0.00534 0.00534 2.09105 A14 2.06077 0.00015 0.00000 0.00068 0.00068 2.06145 A15 2.11765 -0.00005 0.00000 -0.00005 -0.00005 2.11760 A16 2.10468 -0.00010 0.00000 -0.00057 -0.00057 2.10411 A17 1.84320 -0.00041 0.00000 -0.00295 -0.00295 1.84025 A18 1.39162 0.00020 0.00000 0.00065 0.00064 1.39226 A19 2.20966 -0.00004 0.00000 0.00004 0.00003 2.20969 A20 2.68180 -0.00016 0.00000 -0.00057 -0.00059 2.68122 D1 0.00013 -0.00000 0.00000 -0.00123 -0.00123 -0.00109 D2 3.12975 0.00005 0.00000 0.00074 0.00074 3.13049 D3 -3.13042 -0.00003 0.00000 -0.00250 -0.00250 -3.13292 D4 -0.00080 0.00002 0.00000 -0.00054 -0.00054 -0.00134 D5 0.02317 -0.00010 0.00000 -0.00434 -0.00434 0.01882 D6 -3.13185 0.00003 0.00000 0.00187 0.00187 -3.12998 D7 -3.12956 -0.00007 0.00000 -0.00306 -0.00306 -3.13262 D8 -0.00139 0.00006 0.00000 0.00315 0.00315 0.00177 D9 -0.00957 0.00015 0.00000 0.00745 0.00745 -0.00211 D10 -3.13964 0.00010 0.00000 0.00556 0.00556 -3.13408 D11 -0.00502 -0.00019 0.00000 -0.00821 -0.00821 -0.01323 D12 3.13426 -0.00004 0.00000 0.00094 0.00094 3.13520 D13 0.02847 0.00009 0.00000 0.00281 0.00281 0.03128 D14 -2.81687 0.00005 0.00000 0.00130 0.00130 -2.81557 D15 -3.11074 -0.00007 0.00000 -0.00660 -0.00660 -3.11735 D16 0.32710 -0.00011 0.00000 -0.00811 -0.00811 0.31899 D17 -0.03654 0.00006 0.00000 0.00363 0.00363 -0.03291 D18 3.11837 -0.00007 0.00000 -0.00254 -0.00254 3.11583 D19 2.80818 0.00002 0.00000 0.00346 0.00346 2.81164 D20 -0.32010 -0.00011 0.00000 -0.00271 -0.00271 -0.32280 D21 -1.68398 -0.00001 0.00000 -0.01085 -0.01084 -1.69482 D22 1.46813 -0.00020 0.00000 -0.01713 -0.01714 1.45099 D23 1.75540 0.00004 0.00000 -0.01131 -0.01130 1.74410 D24 -1.37568 -0.00015 0.00000 -0.01760 -0.01760 -1.39328 D25 3.13580 -0.00022 0.00000 -0.00647 -0.00646 3.12934 D26 -0.02481 0.00012 0.00000 0.00494 0.00493 -0.01988 Item Value Threshold Converged? Maximum Force 0.000481 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.033420 0.001800 NO RMS Displacement 0.007439 0.001200 NO Predicted change in Energy=-1.003063D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000983 -0.010105 0.000890 2 6 0 0.076491 0.006050 1.396384 3 7 0 1.232643 0.019570 2.080734 4 6 0 2.365643 0.014716 1.371301 5 6 0 2.393258 -0.019099 -0.030517 6 6 0 1.182086 -0.011131 -0.732444 7 1 0 1.173297 -0.012613 -1.818270 8 1 0 3.298127 0.031944 1.932040 9 1 0 -0.832524 0.017665 1.994061 10 1 0 -0.967209 -0.012402 -0.493500 11 7 0 3.906456 0.775105 -0.847150 12 6 0 3.780765 -0.484800 -0.793593 13 8 0 4.142126 -1.626536 -1.009226 14 35 0 6.129679 1.185562 -2.021723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397736 0.000000 3 N 2.418360 1.343579 0.000000 4 C 2.734878 2.289305 1.336790 0.000000 5 C 2.394464 2.721045 2.409544 1.402497 0.000000 6 C 1.391917 2.398863 2.813800 2.413963 1.399894 7 H 2.165244 3.396664 3.899588 3.405260 2.164349 8 H 3.822988 3.265967 2.070867 1.088234 2.161718 9 H 2.159852 1.087962 2.066986 3.258238 3.808666 10 H 1.085366 2.159007 3.386303 3.819178 3.392217 11 N 4.074777 4.504833 4.036411 2.806033 1.894048 12 C 3.893347 4.331117 3.874154 2.634170 1.650557 13 O 4.560541 4.998168 4.552210 3.393598 2.569098 14 Br 6.565486 7.050942 6.493894 5.201101 4.401926 6 7 8 9 10 6 C 0.000000 7 H 1.085862 0.000000 8 H 3.402788 4.310651 0.000000 9 H 3.390179 4.307912 4.131142 0.000000 10 H 2.162536 2.517296 4.906965 2.491386 0.000000 11 N 2.837872 3.005617 2.940450 5.577108 4.949529 12 C 2.642203 2.841094 2.815854 5.413494 4.780844 13 O 3.383487 3.474658 3.480507 6.039063 5.383001 14 Br 5.250999 5.103209 4.998075 8.121747 7.357744 11 12 13 14 11 N 0.000000 12 C 1.267292 0.000000 13 O 2.418613 1.216815 0.000000 14 Br 2.547708 3.133019 3.589347 0.000000 Stoichiometry C6H4BrN2O(1-) Framework group C1[X(C6H4BrN2O)] Deg. of freedom 36 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 3.431341 1.020961 -0.598322 2 6 0 4.017212 -0.228673 -0.377334 3 7 0 3.337733 -1.309078 0.042475 4 6 0 2.026673 -1.163388 0.259048 5 6 0 1.350281 0.052631 0.083574 6 6 0 2.065107 1.165538 -0.374863 7 1 0 1.562749 2.113460 -0.542724 8 1 0 1.481619 -2.044094 0.593004 9 1 0 5.081068 -0.372380 -0.554024 10 1 0 4.033993 1.854089 -0.945781 11 7 0 -0.485129 -0.079339 -0.365061 12 6 0 -0.121837 0.261336 0.800266 13 8 0 -0.327241 0.601578 1.950346 14 35 0 -3.032068 -0.094149 -0.304267 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8491564 0.3442468 0.3422840 Standard basis: 6-31G(d) (6D, 7F) There are 173 symmetry adapted cartesian basis functions of A symmetry. There are 173 symmetry adapted basis functions of A symmetry. 173 basis functions, 351 primitive gaussians, 173 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 645.7412012545 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 3.431341 1.020961 -0.598322 2 C 2 1.9255 1.100 4.017212 -0.228673 -0.377334 3 N 3 1.8300 1.100 3.337733 -1.309078 0.042475 4 C 4 1.9255 1.100 2.026673 -1.163388 0.259048 5 C 5 1.9255 1.100 1.350281 0.052631 0.083574 6 C 6 1.9255 1.100 2.065107 1.165538 -0.374863 7 H 7 1.4430 1.100 1.562749 2.113460 -0.542724 8 H 8 1.4430 1.100 1.481619 -2.044094 0.593004 9 H 9 1.4430 1.100 5.081068 -0.372380 -0.554024 10 H 10 1.4430 1.100 4.033993 1.854089 -0.945781 11 N 11 1.8300 1.100 -0.485129 -0.079339 -0.365061 12 C 12 1.9255 1.100 -0.121837 0.261336 0.800266 13 O 13 1.7500 1.100 -0.327241 0.601578 1.950346 14 Br 14 2.0945 1.100 -3.032068 -0.094149 -0.304267 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 173 RedAO= T EigKep= 7.63D-04 NBF= 173 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 173 Initial guess from the checkpoint file: "/scratch/webmo-13362/556598/Gau-21808.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999252 -0.038671 0.000127 0.000023 Ang= -4.43 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7489200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 119. Iteration 1 A*A^-1 deviation from orthogonality is 1.40D-15 for 892 758. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1577. Iteration 1 A^-1*A deviation from orthogonality is 1.11D-15 for 1580 1404. Error on total polarization charges = 0.00979 SCF Done: E(RB3LYP) = -2987.56206056 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0066 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 0.000016078 -0.000001363 0.000015959 2 6 -0.000059407 -0.000028077 -0.000027383 3 7 -0.000004983 0.000204123 -0.000023322 4 6 0.000087365 -0.000379940 -0.000028801 5 6 -0.000177018 0.000155601 0.000051038 6 6 0.000035341 0.000089869 0.000033744 7 1 0.000011089 0.000014012 -0.000012111 8 1 -0.000006819 0.000118475 0.000035802 9 1 -0.000011662 -0.000005520 -0.000008169 10 1 0.000010626 0.000053078 -0.000024156 11 7 -0.000066847 0.000022432 0.000090912 12 6 0.000268002 -0.000368425 -0.000267441 13 8 0.000019507 -0.000040670 0.000239182 14 35 -0.000121272 0.000166404 -0.000075254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379940 RMS 0.000128030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000855076 RMS 0.000195723 Search for a saddle point. Step number 16 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 9 10 11 12 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05785 -0.01049 0.01649 0.01985 0.02024 Eigenvalues --- 0.02099 0.02154 0.02289 0.02424 0.03007 Eigenvalues --- 0.03854 0.09095 0.11549 0.15980 0.16007 Eigenvalues --- 0.16026 0.16822 0.19529 0.20624 0.22052 Eigenvalues --- 0.22945 0.23255 0.25374 0.26132 0.35236 Eigenvalues --- 0.35268 0.35287 0.35382 0.41225 0.41793 Eigenvalues --- 0.45398 0.45804 0.46054 0.49134 0.75915 Eigenvalues --- 0.94188 Eigenvectors required to have negative eigenvalues: R13 A18 A20 R10 A19 1 0.71049 -0.49781 0.31431 0.19972 0.18331 D21 R12 D15 D22 D20 1 -0.10115 -0.08883 -0.08172 -0.07654 -0.07386 RFO step: Lambda0=5.337951237D-06 Lambda=-1.05185051D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17648288 RMS(Int)= 0.03193662 Iteration 2 RMS(Cart)= 0.05795156 RMS(Int)= 0.00191005 Iteration 3 RMS(Cart)= 0.00200205 RMS(Int)= 0.00130208 Iteration 4 RMS(Cart)= 0.00000172 RMS(Int)= 0.00130208 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00130208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64134 -0.00004 0.00000 -0.00325 -0.00358 2.63776 R2 2.63034 -0.00004 0.00000 0.00134 0.00149 2.63183 R3 2.05104 0.00000 0.00000 0.00002 0.00002 2.05106 R4 2.53900 0.00005 0.00000 0.00272 0.00222 2.54122 R5 2.05595 0.00001 0.00000 0.00023 0.00023 2.05618 R6 2.52617 0.00005 0.00000 -0.00012 -0.00023 2.52594 R7 2.65034 -0.00001 0.00000 0.00445 0.00476 2.65509 R8 2.05646 0.00002 0.00000 0.00164 0.00164 2.05810 R9 2.64542 -0.00005 0.00000 -0.00652 -0.00607 2.63935 R10 3.11910 0.00015 0.00000 0.01427 0.01427 3.13337 R11 2.05198 0.00001 0.00000 -0.00026 -0.00026 2.05172 R12 2.39483 0.00017 0.00000 0.01472 0.01472 2.40956 R13 4.81447 -0.00004 0.00000 -0.12425 -0.12425 4.69022 R14 2.29945 0.00000 0.00000 0.00547 0.00547 2.30492 A1 2.07020 -0.00001 0.00000 -0.00071 -0.00069 2.06951 A2 2.09919 0.00003 0.00000 0.00151 0.00146 2.10064 A3 2.11375 -0.00002 0.00000 -0.00090 -0.00093 2.11282 A4 2.16078 -0.00003 0.00000 -0.00325 -0.00384 2.15694 A5 2.09704 0.00001 0.00000 0.00199 0.00227 2.09931 A6 2.02533 0.00003 0.00000 0.00131 0.00160 2.02693 A7 2.04763 0.00005 0.00000 0.00358 0.00307 2.05070 A8 2.14983 -0.00006 0.00000 -0.00145 -0.00121 2.14863 A9 2.04063 -0.00000 0.00000 -0.00648 -0.00675 2.03388 A10 2.09270 0.00007 0.00000 0.00781 0.00760 2.10031 A11 2.07602 0.00001 0.00000 -0.00310 -0.00433 2.07168 A12 2.07767 0.00003 0.00000 -0.05597 -0.05925 2.01842 A13 2.09105 -0.00001 0.00000 0.08953 0.08792 2.17897 A14 2.06145 0.00006 0.00000 0.00631 0.00577 2.06722 A15 2.11760 -0.00002 0.00000 0.00108 -0.00074 2.11685 A16 2.10411 -0.00004 0.00000 -0.00680 -0.00836 2.09575 A17 1.84025 0.00086 0.00000 0.09713 0.09713 1.93738 A18 1.39226 -0.00080 0.00000 -0.00625 -0.00743 1.38483 A19 2.20969 0.00028 0.00000 0.00951 0.00831 2.21800 A20 2.68122 0.00052 0.00000 -0.00279 -0.00391 2.67731 D1 -0.00109 0.00002 0.00000 -0.01864 -0.01919 -0.02029 D2 3.13049 -0.00001 0.00000 -0.01245 -0.01304 3.11746 D3 -3.13292 0.00006 0.00000 -0.00767 -0.00733 -3.14026 D4 -0.00134 0.00003 0.00000 -0.00148 -0.00118 -0.00251 D5 0.01882 -0.00001 0.00000 -0.04429 -0.04357 -0.02475 D6 -3.12998 0.00006 0.00000 0.04991 0.05158 -3.07839 D7 -3.13262 -0.00005 0.00000 -0.05534 -0.05550 3.09507 D8 0.00177 0.00002 0.00000 0.03886 0.03965 0.04142 D9 -0.00211 -0.00004 0.00000 0.06089 0.06055 0.05843 D10 -3.13408 -0.00001 0.00000 0.05492 0.05462 -3.07945 D11 -0.01323 0.00006 0.00000 -0.04020 -0.03934 -0.05257 D12 3.13520 -0.00008 0.00000 -0.01859 -0.01676 3.11843 D13 0.03128 -0.00005 0.00000 -0.02135 -0.02190 0.00937 D14 -2.81557 -0.00015 0.00000 -0.15037 -0.14569 -2.96126 D15 -3.11735 0.00010 0.00000 -0.04363 -0.04536 3.12048 D16 0.31899 -0.00001 0.00000 -0.17266 -0.16915 0.14984 D17 -0.03291 0.00002 0.00000 0.06303 0.06278 0.02986 D18 3.11583 -0.00005 0.00000 -0.03044 -0.03122 3.08461 D19 2.81164 0.00013 0.00000 0.16791 0.17185 2.98348 D20 -0.32280 0.00006 0.00000 0.07444 0.07785 -0.24495 D21 -1.69482 -0.00024 0.00000 -0.21947 -0.21900 -1.91382 D22 1.45099 -0.00005 0.00000 -0.28213 -0.28211 1.16888 D23 1.74410 -0.00034 0.00000 -0.33346 -0.33348 1.41062 D24 -1.39328 -0.00015 0.00000 -0.39612 -0.39659 -1.78987 D25 3.12934 0.00045 0.00000 0.02011 0.02043 -3.13341 D26 -0.01988 0.00009 0.00000 0.13344 0.13312 0.11324 Item Value Threshold Converged? Maximum Force 0.000855 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.672490 0.001800 NO RMS Displacement 0.211241 0.001200 NO Predicted change in Energy=-3.359157D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015682 0.083229 -0.021806 2 6 0 0.073621 0.079088 1.372827 3 7 0 1.213733 -0.073053 2.069507 4 6 0 2.353569 -0.158954 1.376630 5 6 0 2.399900 -0.159125 -0.027621 6 6 0 1.202107 -0.053865 -0.738210 7 1 0 1.215703 0.001623 -1.822428 8 1 0 3.269476 -0.259464 1.957276 9 1 0 -0.833464 0.206800 1.960032 10 1 0 -0.934230 0.211440 -0.530988 11 7 0 3.795662 0.702484 -0.977783 12 6 0 3.868417 -0.539212 -0.697189 13 8 0 4.440160 -1.615725 -0.653359 14 35 0 5.799519 1.448660 -2.237901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395843 0.000000 3 N 2.415232 1.344755 0.000000 4 C 2.734958 2.292344 1.336668 0.000000 5 C 2.396511 2.725724 2.410881 1.405016 0.000000 6 C 1.392707 2.397422 2.807807 2.410281 1.396683 7 H 2.165398 3.394113 3.892652 3.399190 2.156268 8 H 3.823792 3.266449 2.067226 1.089100 2.169343 9 H 2.159629 1.088082 2.069135 3.260569 3.813044 10 H 1.085374 2.158192 3.384858 3.819139 3.392215 11 N 3.947863 4.446074 4.068635 2.892226 1.895608 12 C 3.960700 4.366662 3.862546 2.596168 1.658110 13 O 4.781350 5.103380 4.494849 3.255288 2.583775 14 Br 6.342574 6.906446 6.472929 5.246316 4.362077 6 7 8 9 10 6 C 0.000000 7 H 1.085722 0.000000 8 H 3.403224 4.309561 0.000000 9 H 3.389985 4.306760 4.129349 0.000000 10 H 2.162698 2.516754 4.907582 2.493061 0.000000 11 N 2.712192 2.803715 3.133175 5.505022 4.776257 12 C 2.710434 2.931818 2.735539 5.452067 4.863797 13 O 3.596053 3.792052 3.166285 6.161373 5.677815 14 Br 5.063877 4.824718 5.188287 7.947409 7.056036 11 12 13 14 11 N 0.000000 12 C 1.275083 0.000000 13 O 2.427905 1.219710 0.000000 14 Br 2.481959 3.170896 3.707976 0.000000 Stoichiometry C6H4BrN2O(1-) Framework group C1[X(C6H4BrN2O)] Deg. of freedom 36 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 3.257851 1.202702 0.593378 2 6 0 3.931168 0.469404 -0.385037 3 7 0 3.384972 -0.566884 -1.045448 4 6 0 2.106280 -0.858333 -0.787207 5 6 0 1.342943 -0.176238 0.175151 6 6 0 1.940287 0.863596 0.891145 7 1 0 1.356481 1.440401 1.601960 8 1 0 1.673352 -1.686193 -1.346992 9 1 0 4.953658 0.724837 -0.655575 10 1 0 3.749400 2.031304 1.093214 11 7 0 -0.496740 0.193926 -0.092942 12 6 0 -0.127574 -0.852222 0.535649 13 8 0 -0.330243 -1.917632 1.093788 14 35 0 -2.971837 0.329942 -0.217504 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5301879 0.3603256 0.3457374 Standard basis: 6-31G(d) (6D, 7F) There are 173 symmetry adapted cartesian basis functions of A symmetry. There are 173 symmetry adapted basis functions of A symmetry. 173 basis functions, 351 primitive gaussians, 173 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 646.8180684957 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 3.257851 1.202702 0.593378 2 C 2 1.9255 1.100 3.931168 0.469404 -0.385037 3 N 3 1.8300 1.100 3.384972 -0.566884 -1.045448 4 C 4 1.9255 1.100 2.106280 -0.858333 -0.787207 5 C 5 1.9255 1.100 1.342943 -0.176238 0.175151 6 C 6 1.9255 1.100 1.940287 0.863596 0.891145 7 H 7 1.4430 1.100 1.356481 1.440401 1.601960 8 H 8 1.4430 1.100 1.673352 -1.686193 -1.346992 9 H 9 1.4430 1.100 4.953658 0.724837 -0.655575 10 H 10 1.4430 1.100 3.749400 2.031304 1.093214 11 N 11 1.8300 1.100 -0.496740 0.193926 -0.092942 12 C 12 1.9255 1.100 -0.127574 -0.852222 0.535649 13 O 13 1.7500 1.100 -0.330243 -1.917632 1.093788 14 Br 14 2.0945 1.100 -2.971837 0.329942 -0.217504 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 173 RedAO= T EigKep= 7.63D-04 NBF= 173 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 173 Initial guess from the checkpoint file: "/scratch/webmo-13362/556598/Gau-21808.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.829440 -0.558560 0.001639 -0.006054 Ang= -67.92 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7319532. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 630. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1105 314. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 630. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 938 638. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -2987.55947996 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0066 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 -0.000343733 -0.001273696 -0.000173627 2 6 0.000418406 -0.002190317 0.000219891 3 7 -0.000066319 0.003241153 0.000423516 4 6 -0.001648777 -0.001946357 0.000289863 5 6 0.002994508 -0.001921230 0.003172923 6 6 -0.000497867 0.003319937 -0.001343916 7 1 -0.000290355 -0.001836309 0.000057160 8 1 -0.000078184 0.000446995 -0.000596047 9 1 0.000037601 -0.000568075 0.000096061 10 1 -0.000099870 -0.000375627 -0.000021873 11 7 0.005222767 -0.001076770 -0.001964925 12 6 -0.004639575 0.003565200 0.001689219 13 8 -0.001264923 0.002515140 -0.002782027 14 35 0.000256320 -0.001900043 0.000933782 ------------------------------------------------------------------- Cartesian Forces: Max 0.005222767 RMS 0.001914725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013585336 RMS 0.002704999 Search for a saddle point. Step number 17 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05686 0.00765 0.01690 0.01936 0.02019 Eigenvalues --- 0.02099 0.02136 0.02393 0.02685 0.03151 Eigenvalues --- 0.03757 0.09015 0.11901 0.15908 0.16000 Eigenvalues --- 0.16012 0.16814 0.19074 0.19738 0.22042 Eigenvalues --- 0.22910 0.23373 0.25184 0.26115 0.35236 Eigenvalues --- 0.35268 0.35287 0.35376 0.41203 0.41761 Eigenvalues --- 0.45409 0.45807 0.46048 0.49146 0.75975 Eigenvalues --- 0.94218 Eigenvectors required to have negative eigenvalues: R13 A18 A20 R10 A19 1 -0.73660 0.48046 -0.30710 -0.18490 -0.17845 D24 R12 D20 D14 A17 1 -0.10168 0.09063 0.08448 -0.07521 0.07320 RFO step: Lambda0=1.467712637D-03 Lambda=-4.98600834D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12866781 RMS(Int)= 0.00779486 Iteration 2 RMS(Cart)= 0.01378624 RMS(Int)= 0.00070415 Iteration 3 RMS(Cart)= 0.00015511 RMS(Int)= 0.00069833 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00069833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63776 0.00048 0.00000 0.00333 0.00313 2.64089 R2 2.63183 0.00022 0.00000 -0.00139 -0.00131 2.63053 R3 2.05106 0.00005 0.00000 -0.00006 -0.00006 2.05100 R4 2.54122 -0.00047 0.00000 -0.00148 -0.00177 2.53945 R5 2.05618 -0.00005 0.00000 -0.00022 -0.00022 2.05596 R6 2.52594 -0.00005 0.00000 -0.00051 -0.00060 2.52534 R7 2.65509 0.00001 0.00000 -0.00302 -0.00284 2.65225 R8 2.05810 -0.00042 0.00000 -0.00126 -0.00126 2.05684 R9 2.63935 0.00144 0.00000 0.00500 0.00529 2.64464 R10 3.13337 -0.00023 0.00000 -0.00242 -0.00242 3.13096 R11 2.05172 -0.00016 0.00000 -0.00013 -0.00013 2.05159 R12 2.40956 -0.00299 0.00000 -0.01496 -0.01496 2.39460 R13 4.69022 -0.00084 0.00000 0.13460 0.13460 4.82482 R14 2.30492 -0.00291 0.00000 -0.00642 -0.00642 2.29850 A1 2.06951 0.00000 0.00000 0.00003 0.00005 2.06956 A2 2.10064 -0.00001 0.00000 -0.00085 -0.00088 2.09976 A3 2.11282 0.00001 0.00000 0.00097 0.00094 2.11377 A4 2.15694 0.00038 0.00000 0.00350 0.00315 2.16009 A5 2.09931 -0.00004 0.00000 -0.00215 -0.00199 2.09732 A6 2.02693 -0.00033 0.00000 -0.00137 -0.00121 2.02572 A7 2.05070 -0.00022 0.00000 -0.00110 -0.00147 2.04923 A8 2.14863 0.00058 0.00000 0.00015 0.00031 2.14893 A9 2.03388 0.00015 0.00000 0.00629 0.00615 2.04003 A10 2.10031 -0.00072 0.00000 -0.00605 -0.00617 2.09413 A11 2.07168 -0.00036 0.00000 0.00423 0.00351 2.07520 A12 2.01842 0.00217 0.00000 0.03848 0.03638 2.05481 A13 2.17897 -0.00204 0.00000 -0.05696 -0.05781 2.12115 A14 2.06722 -0.00028 0.00000 -0.00371 -0.00403 2.06319 A15 2.11685 0.00016 0.00000 0.00260 0.00147 2.11832 A16 2.09575 0.00031 0.00000 0.00698 0.00587 2.10162 A17 1.93738 -0.00891 0.00000 -0.08499 -0.08499 1.85239 A18 1.38483 0.01359 0.00000 -0.00043 -0.00088 1.38395 A19 2.21800 -0.00523 0.00000 -0.00397 -0.00442 2.21358 A20 2.67731 -0.00839 0.00000 0.00843 0.00799 2.68530 D1 -0.02029 0.00011 0.00000 0.01221 0.01192 -0.00837 D2 3.11746 -0.00004 0.00000 0.00495 0.00464 3.12210 D3 -3.14026 -0.00008 0.00000 0.00455 0.00471 -3.13555 D4 -0.00251 -0.00023 0.00000 -0.00271 -0.00257 -0.00508 D5 -0.02475 0.00120 0.00000 0.03544 0.03579 0.01105 D6 -3.07839 -0.00119 0.00000 -0.04153 -0.04068 -3.11908 D7 3.09507 0.00138 0.00000 0.04314 0.04304 3.13811 D8 0.04142 -0.00100 0.00000 -0.03384 -0.03343 0.00798 D9 0.05843 -0.00144 0.00000 -0.04804 -0.04823 0.01020 D10 -3.07945 -0.00130 0.00000 -0.04106 -0.04122 -3.12068 D11 -0.05257 0.00147 0.00000 0.03668 0.03711 -0.01546 D12 3.11843 0.00116 0.00000 0.02138 0.02229 3.14072 D13 0.00937 -0.00019 0.00000 0.00974 0.00946 0.01883 D14 -2.96126 0.00141 0.00000 0.10104 0.10341 -2.85786 D15 3.12048 0.00015 0.00000 0.02581 0.02493 -3.13778 D16 0.14984 0.00175 0.00000 0.11711 0.11888 0.26871 D17 0.02986 -0.00117 0.00000 -0.04568 -0.04582 -0.01595 D18 3.08461 0.00118 0.00000 0.03011 0.02967 3.11428 D19 2.98348 -0.00246 0.00000 -0.13522 -0.13320 2.85028 D20 -0.24495 -0.00011 0.00000 -0.05943 -0.05771 -0.30267 D21 -1.91382 0.00146 0.00000 0.10565 0.10616 -1.80765 D22 1.16888 0.00075 0.00000 0.14512 0.14521 1.31409 D23 1.41062 0.00295 0.00000 0.19568 0.19559 1.60621 D24 -1.78987 0.00224 0.00000 0.23515 0.23464 -1.55523 D25 -3.13341 -0.00104 0.00000 -0.01689 -0.01665 3.13312 D26 0.11324 -0.00112 0.00000 -0.08540 -0.08565 0.02760 Item Value Threshold Converged? Maximum Force 0.013585 0.000450 NO RMS Force 0.002705 0.000300 NO Maximum Displacement 0.450021 0.001800 NO RMS Displacement 0.136451 0.001200 NO Predicted change in Energy=-2.239800D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001949 0.025681 -0.006701 2 6 0 0.070328 0.020052 1.389115 3 7 0 1.221982 -0.022712 2.080285 4 6 0 2.359496 -0.049684 1.379451 5 6 0 2.396018 -0.053495 -0.023580 6 6 0 1.189877 -0.004916 -0.731684 7 1 0 1.190342 0.018870 -1.817076 8 1 0 3.287118 -0.083410 1.947845 9 1 0 -0.841370 0.061781 1.981346 10 1 0 -0.959916 0.066893 -0.507785 11 7 0 3.854281 0.759971 -0.908190 12 6 0 3.813943 -0.497462 -0.756704 13 8 0 4.258147 -1.624797 -0.862593 14 35 0 6.037660 1.257153 -2.134741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397501 0.000000 3 N 2.417919 1.343820 0.000000 4 C 2.735896 2.290250 1.336351 0.000000 5 C 2.395438 2.722122 2.409473 1.403512 0.000000 6 C 1.392016 2.398291 2.812209 2.413898 1.399481 7 H 2.165590 3.396187 3.897711 3.404322 2.162295 8 H 3.824197 3.266591 2.070268 1.088435 2.163671 9 H 2.159819 1.087967 2.067450 3.258872 3.809685 10 H 1.085343 2.159126 3.386269 3.820177 3.392822 11 N 4.023969 4.488138 4.058642 2.850127 1.889654 12 C 3.920138 4.345918 3.871970 2.622800 1.656830 13 O 4.644551 5.031257 4.521672 3.333560 2.576909 14 Br 6.517275 7.039675 6.526504 5.252262 4.408667 6 7 8 9 10 6 C 0.000000 7 H 1.085653 0.000000 8 H 3.403594 4.310633 0.000000 9 H 3.389830 4.307865 4.131176 0.000000 10 H 2.162614 2.517967 4.908157 2.491958 0.000000 11 N 2.777635 2.910649 3.031485 5.557520 4.880284 12 C 2.670009 2.876503 2.786318 5.429697 4.813542 13 O 3.472094 3.608893 3.349229 6.077632 5.496898 14 Br 5.202152 5.013058 5.101969 8.105068 7.282154 11 12 13 14 11 N 0.000000 12 C 1.267167 0.000000 13 O 2.419154 1.216313 0.000000 14 Br 2.553186 3.150012 3.618102 0.000000 Stoichiometry C6H4BrN2O(1-) Framework group C1[X(C6H4BrN2O)] Deg. of freedom 36 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 3.382155 1.174923 0.411190 2 6 0 4.009008 0.233410 -0.409552 3 7 0 3.377229 -0.818972 -0.956542 4 6 0 2.072395 -0.953836 -0.701484 5 6 0 1.354691 -0.065913 0.114812 6 6 0 2.023350 1.028218 0.675456 7 1 0 1.486554 1.744405 1.289921 8 1 0 1.569098 -1.808648 -1.149456 9 1 0 5.065859 0.333231 -0.647826 10 1 0 3.946077 2.007686 0.819192 11 7 0 -0.476014 0.236978 -0.242355 12 6 0 -0.123269 -0.559538 0.677887 13 8 0 -0.333678 -1.359219 1.569881 14 35 0 -3.029047 0.215070 -0.259670 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7786428 0.3456978 0.3412030 Standard basis: 6-31G(d) (6D, 7F) There are 173 symmetry adapted cartesian basis functions of A symmetry. There are 173 symmetry adapted basis functions of A symmetry. 173 basis functions, 351 primitive gaussians, 173 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 644.9432455077 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 3.382155 1.174923 0.411190 2 C 2 1.9255 1.100 4.009008 0.233410 -0.409552 3 N 3 1.8300 1.100 3.377229 -0.818972 -0.956542 4 C 4 1.9255 1.100 2.072395 -0.953836 -0.701484 5 C 5 1.9255 1.100 1.354691 -0.065913 0.114812 6 C 6 1.9255 1.100 2.023350 1.028218 0.675456 7 H 7 1.4430 1.100 1.486554 1.744405 1.289921 8 H 8 1.4430 1.100 1.569098 -1.808648 -1.149456 9 H 9 1.4430 1.100 5.065859 0.333231 -0.647826 10 H 10 1.4430 1.100 3.946077 2.007686 0.819192 11 N 11 1.8300 1.100 -0.476014 0.236978 -0.242355 12 C 12 1.9255 1.100 -0.123269 -0.559538 0.677887 13 O 13 1.7500 1.100 -0.333678 -1.359219 1.569881 14 Br 14 2.0945 1.100 -3.029047 0.215070 -0.259670 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 173 RedAO= T EigKep= 7.63D-04 NBF= 173 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 173 Initial guess from the checkpoint file: "/scratch/webmo-13362/556598/Gau-21808.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.992532 0.121925 -0.002363 0.002901 Ang= 14.01 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7451328. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1544. Iteration 1 A*A^-1 deviation from orthogonality is 1.63D-15 for 1484 974. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1556. Iteration 1 A^-1*A deviation from orthogonality is 1.23D-15 for 1183 509. Error on total polarization charges = 0.00980 SCF Done: E(RB3LYP) = -2987.56175853 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0066 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 -0.000077934 -0.000390589 0.000246054 2 6 -0.000046117 -0.000098018 -0.000332882 3 7 -0.000039021 0.000110063 0.000138225 4 6 0.000570837 0.000090419 -0.000432225 5 6 -0.000273247 0.001020949 -0.000743873 6 6 0.000125263 -0.000177285 0.000148000 7 1 0.000028225 -0.000070129 -0.000015898 8 1 -0.000071515 0.000504526 0.000107448 9 1 0.000036383 -0.000145665 0.000040638 10 1 -0.000014357 -0.000058361 0.000010414 11 7 0.000256869 -0.000184205 0.001170098 12 6 0.000025188 -0.000261937 0.000294596 13 8 -0.000426501 -0.000220972 -0.000649250 14 35 -0.000094074 -0.000118797 0.000018654 ------------------------------------------------------------------- Cartesian Forces: Max 0.001170098 RMS 0.000353231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001234123 RMS 0.000336921 Search for a saddle point. Step number 18 out of a maximum of 70 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 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 --- -0.06218 0.00750 0.01706 0.01953 0.02021 Eigenvalues --- 0.02099 0.02165 0.02378 0.02698 0.03405 Eigenvalues --- 0.03775 0.07645 0.11719 0.15982 0.16008 Eigenvalues --- 0.16018 0.16817 0.18957 0.19728 0.22056 Eigenvalues --- 0.22959 0.23498 0.25346 0.25908 0.35230 Eigenvalues --- 0.35266 0.35283 0.35359 0.41202 0.41750 Eigenvalues --- 0.45363 0.45781 0.46053 0.49175 0.75957 Eigenvalues --- 0.94060 Eigenvectors required to have negative eigenvalues: R13 A18 A20 R10 A19 1 -0.71789 0.49848 -0.31985 -0.20067 -0.17903 R12 D24 D20 D19 D14 1 0.09191 -0.08798 0.08396 0.08064 -0.07533 RFO step: Lambda0=1.869851077D-06 Lambda=-5.84572570D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06632159 RMS(Int)= 0.00221052 Iteration 2 RMS(Cart)= 0.00309527 RMS(Int)= 0.00004844 Iteration 3 RMS(Cart)= 0.00000367 RMS(Int)= 0.00004839 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64089 -0.00018 0.00000 -0.00012 -0.00012 2.64078 R2 2.63053 0.00009 0.00000 0.00004 0.00004 2.63057 R3 2.05100 0.00001 0.00000 0.00006 0.00006 2.05106 R4 2.53945 0.00007 0.00000 -0.00020 -0.00020 2.53925 R5 2.05596 -0.00001 0.00000 -0.00001 -0.00001 2.05595 R6 2.52534 0.00007 0.00000 0.00108 0.00108 2.52641 R7 2.65225 -0.00030 0.00000 -0.00252 -0.00252 2.64974 R8 2.05684 -0.00002 0.00000 -0.00033 -0.00033 2.05652 R9 2.64464 -0.00020 0.00000 -0.00041 -0.00041 2.64422 R10 3.13096 -0.00036 0.00000 -0.01348 -0.01348 3.11748 R11 2.05159 0.00001 0.00000 0.00055 0.00055 2.05214 R12 2.39460 -0.00045 0.00000 0.00121 0.00121 2.39580 R13 4.82482 -0.00011 0.00000 -0.02738 -0.02738 4.79745 R14 2.29850 0.00011 0.00000 0.00160 0.00160 2.30009 A1 2.06956 -0.00004 0.00000 0.00037 0.00036 2.06992 A2 2.09976 0.00000 0.00000 -0.00036 -0.00036 2.09940 A3 2.11377 0.00004 0.00000 0.00004 0.00004 2.11381 A4 2.16009 0.00006 0.00000 0.00084 0.00083 2.16092 A5 2.09732 0.00003 0.00000 -0.00001 -0.00001 2.09731 A6 2.02572 -0.00009 0.00000 -0.00078 -0.00078 2.02494 A7 2.04923 -0.00004 0.00000 -0.00151 -0.00152 2.04771 A8 2.14893 -0.00013 0.00000 0.00013 0.00012 2.14905 A9 2.04003 -0.00007 0.00000 -0.00049 -0.00049 2.03954 A10 2.09413 0.00021 0.00000 0.00045 0.00044 2.09457 A11 2.07520 0.00026 0.00000 0.00181 0.00178 2.07697 A12 2.05481 -0.00014 0.00000 0.01899 0.01891 2.07372 A13 2.12115 -0.00020 0.00000 -0.02450 -0.02448 2.09667 A14 2.06319 -0.00011 0.00000 -0.00179 -0.00182 2.06137 A15 2.11832 0.00009 0.00000 -0.00017 -0.00019 2.11813 A16 2.10162 0.00002 0.00000 0.00208 0.00206 2.10368 A17 1.85239 -0.00050 0.00000 -0.00710 -0.00710 1.84529 A18 1.38395 -0.00021 0.00000 0.01018 0.01011 1.39406 A19 2.21358 -0.00001 0.00000 -0.00418 -0.00424 2.20934 A20 2.68530 0.00021 0.00000 -0.00547 -0.00554 2.67977 D1 -0.00837 0.00003 0.00000 0.00404 0.00401 -0.00435 D2 3.12210 0.00004 0.00000 0.00914 0.00912 3.13122 D3 -3.13555 0.00001 0.00000 0.00056 0.00058 -3.13497 D4 -0.00508 0.00002 0.00000 0.00567 0.00568 0.00060 D5 0.01105 0.00019 0.00000 0.00650 0.00652 0.01757 D6 -3.11908 -0.00016 0.00000 -0.00600 -0.00593 -3.12501 D7 3.13811 0.00022 0.00000 0.01000 0.00999 -3.13509 D8 0.00798 -0.00013 0.00000 -0.00250 -0.00246 0.00552 D9 0.01020 -0.00019 0.00000 -0.00638 -0.00639 0.00381 D10 -3.12068 -0.00020 0.00000 -0.01130 -0.01131 -3.13199 D11 -0.01546 0.00012 0.00000 -0.00199 -0.00196 -0.01742 D12 3.14072 -0.00001 0.00000 -0.00949 -0.00942 3.13130 D13 0.01883 0.00011 0.00000 0.01239 0.01238 0.03121 D14 -2.85786 0.00049 0.00000 0.03114 0.03130 -2.82656 D15 -3.13778 0.00024 0.00000 0.02010 0.02005 -3.11773 D16 0.26871 0.00062 0.00000 0.03885 0.03897 0.30769 D17 -0.01595 -0.00026 0.00000 -0.01416 -0.01418 -0.03013 D18 3.11428 0.00009 0.00000 -0.00180 -0.00184 3.11244 D19 2.85028 -0.00065 0.00000 -0.02662 -0.02645 2.82383 D20 -0.30267 -0.00030 0.00000 -0.01426 -0.01412 -0.31679 D21 -1.80765 0.00092 0.00000 0.10817 0.10813 -1.69953 D22 1.31409 0.00077 0.00000 0.12304 0.12308 1.43717 D23 1.60621 0.00123 0.00000 0.12299 0.12296 1.72917 D24 -1.55523 0.00109 0.00000 0.13786 0.13791 -1.41732 D25 3.13312 -0.00006 0.00000 0.00490 0.00486 3.13798 D26 0.02760 0.00021 0.00000 -0.02242 -0.02238 0.00522 Item Value Threshold Converged? Maximum Force 0.001234 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.251203 0.001800 NO RMS Displacement 0.066626 0.001200 NO Predicted change in Energy=-3.113740D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000493 -0.001576 0.000235 2 6 0 0.077161 0.010897 1.395458 3 7 0 1.233409 0.009229 2.080039 4 6 0 2.366582 -0.000752 1.370689 5 6 0 2.393106 -0.029814 -0.030938 6 6 0 1.182801 -0.011337 -0.732905 7 1 0 1.174885 -0.005802 -1.818806 8 1 0 3.298477 0.007955 1.932658 9 1 0 -0.831540 0.028468 1.993468 10 1 0 -0.966610 0.006746 -0.494322 11 7 0 3.903746 0.773145 -0.847405 12 6 0 3.784073 -0.487718 -0.790566 13 8 0 4.157154 -1.628013 -0.995524 14 35 0 6.107106 1.202497 -2.033093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397438 0.000000 3 N 2.418309 1.343713 0.000000 4 C 2.735176 2.289585 1.336921 0.000000 5 C 2.393969 2.720270 2.408869 1.402180 0.000000 6 C 1.392040 2.398513 2.813475 2.413827 1.399263 7 H 2.165742 3.396582 3.899313 3.404856 2.163587 8 H 3.823291 3.265803 2.070321 1.088261 2.162598 9 H 2.159750 1.087962 2.066852 3.258326 3.807881 10 H 1.085375 2.158876 3.386359 3.819489 3.391719 11 N 4.069615 4.500468 4.035368 2.807442 1.895625 12 C 3.896748 4.332265 3.872108 2.630103 1.649697 13 O 4.574152 5.004915 4.548399 3.384242 2.568371 14 Br 6.548815 7.038118 6.488040 5.198563 4.395567 6 7 8 9 10 6 C 0.000000 7 H 1.085943 0.000000 8 H 3.403187 4.310836 0.000000 9 H 3.390024 4.308171 4.130515 0.000000 10 H 2.162688 2.518018 4.907260 2.491549 0.000000 11 N 2.834090 2.999510 2.946288 5.572076 4.942915 12 C 2.645162 2.845590 2.810239 5.414903 4.785525 13 O 3.395495 3.493321 3.462365 6.046906 5.401537 14 Br 5.235710 5.082589 5.004249 8.107795 7.337240 11 12 13 14 11 N 0.000000 12 C 1.267804 0.000000 13 O 2.419033 1.217157 0.000000 14 Br 2.538699 3.130044 3.590355 0.000000 Stoichiometry C6H4BrN2O(1-) Framework group C1[X(C6H4BrN2O)] Deg. of freedom 36 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 3.420577 1.095235 -0.473395 2 6 0 4.010875 -0.170158 -0.417164 3 7 0 3.338623 -1.296576 -0.125915 4 6 0 2.028893 -1.184047 0.117601 5 6 0 1.348886 0.042097 0.101134 6 6 0 2.056379 1.205971 -0.219476 7 1 0 1.548878 2.164901 -0.266040 8 1 0 1.490051 -2.102300 0.342930 9 1 0 5.073178 -0.287419 -0.620690 10 1 0 4.017613 1.967265 -0.720683 11 7 0 -0.487258 -0.035485 -0.363569 12 6 0 -0.123744 0.144571 0.837583 13 8 0 -0.330839 0.315052 2.024815 14 35 0 -3.025536 -0.049727 -0.319581 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8320730 0.3450356 0.3435906 Standard basis: 6-31G(d) (6D, 7F) There are 173 symmetry adapted cartesian basis functions of A symmetry. There are 173 symmetry adapted basis functions of A symmetry. 173 basis functions, 351 primitive gaussians, 173 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 646.1567857665 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 3.420577 1.095235 -0.473395 2 C 2 1.9255 1.100 4.010875 -0.170158 -0.417164 3 N 3 1.8300 1.100 3.338623 -1.296576 -0.125915 4 C 4 1.9255 1.100 2.028893 -1.184047 0.117601 5 C 5 1.9255 1.100 1.348886 0.042097 0.101134 6 C 6 1.9255 1.100 2.056379 1.205971 -0.219476 7 H 7 1.4430 1.100 1.548878 2.164901 -0.266040 8 H 8 1.4430 1.100 1.490051 -2.102300 0.342930 9 H 9 1.4430 1.100 5.073178 -0.287419 -0.620690 10 H 10 1.4430 1.100 4.017613 1.967265 -0.720683 11 N 11 1.8300 1.100 -0.487258 -0.035485 -0.363569 12 C 12 1.9255 1.100 -0.123744 0.144571 0.837583 13 O 13 1.7500 1.100 -0.330839 0.315052 2.024815 14 Br 14 2.0945 1.100 -3.025536 -0.049727 -0.319581 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 173 RedAO= T EigKep= 7.63D-04 NBF= 173 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 173 Initial guess from the checkpoint file: "/scratch/webmo-13362/556598/Gau-21808.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.920214 0.391410 -0.000511 0.002153 Ang= 46.09 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7451328. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1575. Iteration 1 A*A^-1 deviation from orthogonality is 1.47D-15 for 762 193. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1566. Iteration 1 A^-1*A deviation from orthogonality is 1.34D-15 for 1566 1554. Error on total polarization charges = 0.00977 SCF Done: E(RB3LYP) = -2987.56205637 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0066 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 0.000027324 0.000051580 -0.000179322 2 6 -0.000016118 -0.000584144 0.000238581 3 7 0.000012008 0.000639476 -0.000017145 4 6 -0.000577344 -0.000563846 0.000363913 5 6 0.000607038 -0.000075594 0.000181275 6 6 -0.000220032 0.000318042 -0.000134415 7 1 -0.000046714 -0.000152414 0.000043082 8 1 0.000039577 0.000063043 -0.000107596 9 1 -0.000054196 0.000055239 -0.000034802 10 1 0.000002498 0.000073175 -0.000012754 11 7 0.000593407 0.000233305 -0.000927676 12 6 -0.000101571 -0.000133517 0.000746608 13 8 -0.000179145 -0.000010204 -0.000257052 14 35 -0.000086733 0.000085860 0.000097301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000927676 RMS 0.000317512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000855052 RMS 0.000224779 Search for a saddle point. Step number 19 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 9 10 11 12 14 15 16 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05973 0.00789 0.01709 0.01950 0.02077 Eigenvalues --- 0.02111 0.02170 0.02375 0.02587 0.02742 Eigenvalues --- 0.04120 0.07572 0.11476 0.15981 0.16005 Eigenvalues --- 0.16026 0.16846 0.18641 0.19871 0.22052 Eigenvalues --- 0.22960 0.23473 0.25436 0.25825 0.35231 Eigenvalues --- 0.35267 0.35283 0.35358 0.41188 0.41751 Eigenvalues --- 0.45389 0.45792 0.46055 0.49176 0.75897 Eigenvalues --- 0.94034 Eigenvectors required to have negative eigenvalues: R13 A18 A20 R10 A19 1 -0.70794 0.50252 -0.31104 -0.19930 -0.19147 D25 D26 R12 A12 D15 1 0.10865 0.10362 0.08491 0.07270 0.06128 RFO step: Lambda0=9.562667330D-06 Lambda=-2.00351622D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00283421 RMS(Int)= 0.00000820 Iteration 2 RMS(Cart)= 0.00002156 RMS(Int)= 0.00000249 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64078 0.00015 0.00000 0.00039 0.00040 2.64117 R2 2.63057 0.00001 0.00000 -0.00014 -0.00014 2.63043 R3 2.05106 0.00000 0.00000 -0.00002 -0.00002 2.05104 R4 2.53925 -0.00003 0.00000 -0.00008 -0.00008 2.53917 R5 2.05595 0.00003 0.00000 0.00003 0.00003 2.05598 R6 2.52641 0.00002 0.00000 -0.00023 -0.00023 2.52618 R7 2.64974 0.00031 0.00000 0.00086 0.00086 2.65059 R8 2.05652 -0.00002 0.00000 0.00001 0.00001 2.05653 R9 2.64422 0.00031 0.00000 0.00087 0.00087 2.64509 R10 3.11748 0.00028 0.00000 0.00287 0.00287 3.12034 R11 2.05214 -0.00005 0.00000 -0.00016 -0.00016 2.05197 R12 2.39580 0.00044 0.00000 -0.00035 -0.00035 2.39546 R13 4.79745 -0.00011 0.00000 0.01118 0.01118 4.80862 R14 2.30009 -0.00001 0.00000 -0.00046 -0.00046 2.29963 A1 2.06992 0.00007 0.00000 0.00027 0.00027 2.07020 A2 2.09940 -0.00004 0.00000 -0.00014 -0.00014 2.09926 A3 2.11381 -0.00004 0.00000 -0.00014 -0.00014 2.11367 A4 2.16092 -0.00006 0.00000 -0.00033 -0.00033 2.16059 A5 2.09731 -0.00002 0.00000 -0.00015 -0.00015 2.09715 A6 2.02494 0.00008 0.00000 0.00046 0.00045 2.02539 A7 2.04771 0.00002 0.00000 0.00011 0.00011 2.04782 A8 2.14905 0.00018 0.00000 0.00072 0.00072 2.14977 A9 2.03954 0.00003 0.00000 0.00069 0.00069 2.04023 A10 2.09457 -0.00021 0.00000 -0.00140 -0.00140 2.09317 A11 2.07697 -0.00031 0.00000 -0.00111 -0.00111 2.07586 A12 2.07372 0.00052 0.00000 0.00117 0.00117 2.07489 A13 2.09667 -0.00022 0.00000 -0.00077 -0.00077 2.09590 A14 2.06137 0.00010 0.00000 0.00037 0.00037 2.06174 A15 2.11813 -0.00010 0.00000 -0.00046 -0.00047 2.11766 A16 2.10368 0.00000 0.00000 0.00009 0.00009 2.10377 A17 1.84529 0.00063 0.00000 0.00206 0.00206 1.84735 A18 1.39406 0.00086 0.00000 -0.00292 -0.00293 1.39114 A19 2.20934 -0.00046 0.00000 0.00101 0.00100 2.21034 A20 2.67977 -0.00040 0.00000 0.00196 0.00195 2.68171 D1 -0.00435 0.00011 0.00000 0.00253 0.00253 -0.00182 D2 3.13122 -0.00007 0.00000 -0.00273 -0.00273 3.12849 D3 -3.13497 0.00013 0.00000 0.00313 0.00313 -3.13184 D4 0.00060 -0.00005 0.00000 -0.00214 -0.00214 -0.00154 D5 0.01757 0.00004 0.00000 0.00032 0.00032 0.01789 D6 -3.12501 -0.00006 0.00000 -0.00193 -0.00193 -3.12693 D7 -3.13509 0.00003 0.00000 -0.00028 -0.00028 -3.13537 D8 0.00552 -0.00008 0.00000 -0.00253 -0.00253 0.00299 D9 0.00381 -0.00024 0.00000 -0.00523 -0.00523 -0.00141 D10 -3.13199 -0.00006 0.00000 -0.00016 -0.00016 -3.13214 D11 -0.01742 0.00021 0.00000 0.00521 0.00522 -0.01220 D12 3.13130 0.00010 0.00000 0.00244 0.00244 3.13374 D13 0.03121 -0.00007 0.00000 -0.00261 -0.00261 0.02860 D14 -2.82656 0.00004 0.00000 0.00024 0.00024 -2.82632 D15 -3.11773 0.00004 0.00000 0.00026 0.00026 -3.11747 D16 0.30769 0.00015 0.00000 0.00310 0.00310 0.31079 D17 -0.03013 -0.00006 0.00000 -0.00027 -0.00027 -0.03040 D18 3.11244 0.00005 0.00000 0.00196 0.00196 3.11440 D19 2.82383 -0.00004 0.00000 -0.00283 -0.00283 2.82100 D20 -0.31679 0.00006 0.00000 -0.00060 -0.00060 -0.31739 D21 -1.69953 -0.00032 0.00000 -0.00542 -0.00542 -1.70494 D22 1.43717 -0.00005 0.00000 -0.00057 -0.00057 1.43659 D23 1.72917 -0.00020 0.00000 -0.00249 -0.00248 1.72668 D24 -1.41732 0.00007 0.00000 0.00237 0.00236 -1.41496 D25 3.13798 0.00016 0.00000 -0.00589 -0.00588 3.13210 D26 0.00522 -0.00033 0.00000 -0.01461 -0.01462 -0.00939 Item Value Threshold Converged? Maximum Force 0.000855 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.011266 0.001800 NO RMS Displacement 0.002842 0.001200 NO Predicted change in Energy=-5.235444D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000460 -0.001900 0.000699 2 6 0 0.076691 0.010046 1.396164 3 7 0 1.232897 0.011549 2.080731 4 6 0 2.366052 -0.000770 1.371618 5 6 0 2.393750 -0.029238 -0.030454 6 6 0 1.182843 -0.010723 -0.732299 7 1 0 1.174497 -0.006531 -1.818117 8 1 0 3.298276 0.008154 1.933053 9 1 0 -0.832307 0.029453 1.993694 10 1 0 -0.966452 0.006662 -0.494076 11 7 0 3.901074 0.770293 -0.851450 12 6 0 3.784624 -0.490543 -0.791486 13 8 0 4.155884 -1.630984 -0.997503 14 35 0 6.112486 1.208459 -2.031588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397647 0.000000 3 N 2.418239 1.343668 0.000000 4 C 2.734921 2.289517 1.336799 0.000000 5 C 2.394568 2.721313 2.409636 1.402634 0.000000 6 C 1.391966 2.398825 2.813564 2.413825 1.399724 7 H 2.165326 3.396624 3.899327 3.405032 2.163985 8 H 3.823054 3.266016 2.070655 1.088269 2.162156 9 H 2.159857 1.087978 2.067115 3.258434 3.808945 10 H 1.085365 2.158974 3.386265 3.819222 3.392226 11 N 4.067481 4.500627 4.036403 2.809424 1.893491 12 C 3.897844 4.334187 3.874667 2.632726 1.651213 13 O 4.574441 5.006239 4.551625 3.387304 2.570192 14 Br 6.554637 7.043898 6.492623 5.203827 4.400617 6 7 8 9 10 6 C 0.000000 7 H 1.085858 0.000000 8 H 3.402868 4.310675 0.000000 9 H 3.390204 4.307953 4.131083 0.000000 10 H 2.162527 2.517324 4.907022 2.491489 0.000000 11 N 2.830718 2.995349 2.949182 5.572126 4.940006 12 C 2.646318 2.846226 2.812178 5.416981 4.786271 13 O 3.396255 3.492981 3.465605 6.048666 5.401263 14 Br 5.241750 5.089745 5.007882 8.113144 7.342998 11 12 13 14 11 N 0.000000 12 C 1.267621 0.000000 13 O 2.419171 1.216914 0.000000 14 Br 2.544614 3.137419 3.600008 0.000000 Stoichiometry C6H4BrN2O(1-) Framework group C1[X(C6H4BrN2O)] Deg. of freedom 36 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 3.422751 1.080416 -0.504200 2 6 0 4.012907 -0.183259 -0.413313 3 7 0 3.339578 -1.301304 -0.093862 4 6 0 2.030668 -1.181065 0.149718 5 6 0 1.350122 0.044394 0.099807 6 6 0 2.058703 1.198712 -0.253304 7 1 0 1.552454 2.156689 -0.324578 8 1 0 1.490820 -2.092141 0.400384 9 1 0 5.074667 -0.306527 -0.616209 10 1 0 4.019916 1.945027 -0.775970 11 7 0 -0.485068 -0.038633 -0.358990 12 6 0 -0.121834 0.169866 0.837444 13 8 0 -0.326822 0.374755 2.019340 14 35 0 -3.029279 -0.059884 -0.319008 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8245065 0.3444753 0.3428936 Standard basis: 6-31G(d) (6D, 7F) There are 173 symmetry adapted cartesian basis functions of A symmetry. There are 173 symmetry adapted basis functions of A symmetry. 173 basis functions, 351 primitive gaussians, 173 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 645.6717823063 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 3.422751 1.080416 -0.504200 2 C 2 1.9255 1.100 4.012907 -0.183259 -0.413313 3 N 3 1.8300 1.100 3.339578 -1.301304 -0.093862 4 C 4 1.9255 1.100 2.030668 -1.181065 0.149718 5 C 5 1.9255 1.100 1.350122 0.044394 0.099807 6 C 6 1.9255 1.100 2.058703 1.198712 -0.253304 7 H 7 1.4430 1.100 1.552454 2.156689 -0.324578 8 H 8 1.4430 1.100 1.490820 -2.092141 0.400384 9 H 9 1.4430 1.100 5.074667 -0.306527 -0.616209 10 H 10 1.4430 1.100 4.019916 1.945027 -0.775970 11 N 11 1.8300 1.100 -0.485068 -0.038633 -0.358990 12 C 12 1.9255 1.100 -0.121834 0.169866 0.837444 13 O 13 1.7500 1.100 -0.326822 0.374755 2.019340 14 Br 14 2.0945 1.100 -3.029279 -0.059884 -0.319008 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 173 RedAO= T EigKep= 7.63D-04 NBF= 173 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 173 Initial guess from the checkpoint file: "/scratch/webmo-13362/556598/Gau-21808.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999902 0.013987 -0.000131 0.000052 Ang= 1.60 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= 7451328. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1564. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 1570 1569. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1564. Iteration 1 A^-1*A deviation from orthogonality is 1.30D-15 for 1568 1567. Error on total polarization charges = 0.00979 SCF Done: E(RB3LYP) = -2987.56205828 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0066 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 0.000010818 -0.000056636 -0.000005814 2 6 -0.000003519 0.000001470 -0.000015374 3 7 0.000007525 0.000073623 -0.000024049 4 6 -0.000052455 -0.000151841 -0.000031469 5 6 0.000034840 0.000173587 0.000097554 6 6 0.000023084 0.000114726 -0.000022144 7 1 -0.000004904 -0.000019431 -0.000005067 8 1 -0.000009088 0.000080172 0.000012899 9 1 -0.000011329 -0.000037597 -0.000012228 10 1 0.000000206 0.000009687 -0.000016641 11 7 0.000055585 -0.000034429 -0.000040299 12 6 0.000106106 -0.000240316 -0.000024396 13 8 -0.000161256 0.000070115 0.000034341 14 35 0.000004387 0.000016871 0.000052688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240316 RMS 0.000070939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000216539 RMS 0.000055534 Search for a saddle point. Step number 20 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 9 10 11 12 14 15 16 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 --- -0.06033 0.00324 0.01141 0.01856 0.02027 Eigenvalues --- 0.02129 0.02189 0.02431 0.02627 0.02722 Eigenvalues --- 0.03422 0.06947 0.11188 0.15977 0.15994 Eigenvalues --- 0.16018 0.16772 0.17805 0.19075 0.22047 Eigenvalues --- 0.22984 0.23539 0.25088 0.25817 0.35230 Eigenvalues --- 0.35267 0.35282 0.35356 0.41212 0.41744 Eigenvalues --- 0.45387 0.45791 0.46051 0.49135 0.75875 Eigenvalues --- 0.93812 Eigenvectors required to have negative eigenvalues: R13 A18 A20 R10 A19 1 -0.70267 0.49660 -0.31968 -0.20434 -0.17692 D19 D23 D25 D14 D24 1 0.09938 -0.08840 0.08836 -0.08787 -0.08706 RFO step: Lambda0=5.007454915D-08 Lambda=-6.96770735D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01028384 RMS(Int)= 0.00003873 Iteration 2 RMS(Cart)= 0.00006327 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64117 -0.00001 0.00000 0.00004 0.00004 2.64121 R2 2.63043 -0.00001 0.00000 -0.00005 -0.00005 2.63038 R3 2.05104 0.00000 0.00000 0.00002 0.00002 2.05106 R4 2.53917 -0.00001 0.00000 -0.00012 -0.00012 2.53904 R5 2.05598 0.00000 0.00000 0.00002 0.00002 2.05600 R6 2.52618 -0.00003 0.00000 -0.00007 -0.00007 2.52611 R7 2.65059 -0.00004 0.00000 -0.00033 -0.00033 2.65026 R8 2.05653 0.00000 0.00000 0.00005 0.00005 2.05658 R9 2.64509 0.00000 0.00000 0.00022 0.00022 2.64532 R10 3.12034 0.00003 0.00000 -0.00247 -0.00247 3.11787 R11 2.05197 0.00000 0.00000 0.00002 0.00002 2.05199 R12 2.39546 0.00002 0.00000 0.00067 0.00067 2.39612 R13 4.80862 -0.00002 0.00000 -0.00428 -0.00428 4.80434 R14 2.29963 -0.00013 0.00000 0.00021 0.00021 2.29984 A1 2.07020 -0.00000 0.00000 0.00006 0.00006 2.07026 A2 2.09926 -0.00000 0.00000 -0.00015 -0.00015 2.09912 A3 2.11367 0.00000 0.00000 0.00009 0.00009 2.11376 A4 2.16059 -0.00000 0.00000 -0.00002 -0.00002 2.16057 A5 2.09715 0.00000 0.00000 0.00002 0.00002 2.09717 A6 2.02539 -0.00000 0.00000 -0.00000 -0.00000 2.02539 A7 2.04782 0.00000 0.00000 -0.00013 -0.00013 2.04769 A8 2.14977 -0.00000 0.00000 0.00028 0.00027 2.15005 A9 2.04023 -0.00001 0.00000 0.00010 0.00009 2.04033 A10 2.09317 0.00001 0.00000 -0.00036 -0.00036 2.09281 A11 2.07586 0.00002 0.00000 -0.00014 -0.00014 2.07572 A12 2.07489 0.00004 0.00000 0.00262 0.00262 2.07751 A13 2.09590 -0.00008 0.00000 -0.00321 -0.00321 2.09269 A14 2.06174 -0.00002 0.00000 -0.00011 -0.00011 2.06163 A15 2.11766 -0.00001 0.00000 -0.00031 -0.00031 2.11735 A16 2.10377 0.00002 0.00000 0.00041 0.00041 2.10418 A17 1.84735 0.00022 0.00000 0.00156 0.00156 1.84891 A18 1.39114 -0.00000 0.00000 0.00276 0.00276 1.39389 A19 2.21034 -0.00013 0.00000 -0.00159 -0.00159 2.20874 A20 2.68171 0.00013 0.00000 -0.00117 -0.00118 2.68054 D1 -0.00182 0.00001 0.00000 0.00201 0.00201 0.00019 D2 3.12849 0.00002 0.00000 0.00183 0.00183 3.13032 D3 -3.13184 -0.00000 0.00000 0.00193 0.00193 -3.12991 D4 -0.00154 0.00001 0.00000 0.00175 0.00175 0.00021 D5 0.01789 0.00004 0.00000 0.00160 0.00160 0.01949 D6 -3.12693 -0.00003 0.00000 -0.00219 -0.00218 -3.12912 D7 -3.13537 0.00005 0.00000 0.00168 0.00168 -3.13369 D8 0.00299 -0.00003 0.00000 -0.00210 -0.00210 0.00089 D9 -0.00141 -0.00005 0.00000 -0.00406 -0.00406 -0.00547 D10 -3.13214 -0.00006 0.00000 -0.00388 -0.00388 -3.13603 D11 -0.01220 0.00004 0.00000 0.00253 0.00254 -0.00967 D12 3.13374 0.00001 0.00000 -0.00063 -0.00063 3.13312 D13 0.02860 0.00001 0.00000 0.00093 0.00093 0.02953 D14 -2.82632 0.00009 0.00000 0.00427 0.00427 -2.82205 D15 -3.11747 0.00004 0.00000 0.00419 0.00419 -3.11329 D16 0.31079 0.00012 0.00000 0.00752 0.00752 0.31832 D17 -0.03040 -0.00005 0.00000 -0.00297 -0.00297 -0.03336 D18 3.11440 0.00002 0.00000 0.00079 0.00079 3.11519 D19 2.82100 -0.00012 0.00000 -0.00536 -0.00535 2.81565 D20 -0.31739 -0.00004 0.00000 -0.00160 -0.00160 -0.31898 D21 -1.70494 0.00001 0.00000 0.00947 0.00947 -1.69548 D22 1.43659 -0.00001 0.00000 0.01322 0.01322 1.44982 D23 1.72668 0.00008 0.00000 0.01231 0.01231 1.73900 D24 -1.41496 0.00006 0.00000 0.01607 0.01607 -1.39889 D25 3.13210 -0.00006 0.00000 -0.00820 -0.00820 3.12390 D26 -0.00939 -0.00003 0.00000 -0.01499 -0.01499 -0.02438 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.037757 0.001800 NO RMS Displacement 0.010292 0.001200 NO Predicted change in Energy=-3.458812D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001067 -0.005861 0.002261 2 6 0 0.078028 0.007769 1.397624 3 7 0 1.235148 0.017015 2.080455 4 6 0 2.367196 0.006274 1.369623 5 6 0 2.393174 -0.025204 -0.032241 6 6 0 1.181146 -0.010456 -0.732478 7 1 0 1.170819 -0.009382 -1.818295 8 1 0 3.300331 0.022089 1.929445 9 1 0 -0.830204 0.022237 1.996475 10 1 0 -0.967874 -0.001893 -0.490996 11 7 0 3.906346 0.771214 -0.850567 12 6 0 3.779431 -0.489263 -0.797176 13 8 0 4.140414 -1.631203 -1.013534 14 35 0 6.126965 1.200588 -2.011608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397669 0.000000 3 N 2.418189 1.343603 0.000000 4 C 2.734683 2.289339 1.336761 0.000000 5 C 2.394567 2.721304 2.409624 1.402458 0.000000 6 C 1.391938 2.398861 2.813585 2.413674 1.399843 7 H 2.165123 3.396560 3.899370 3.405053 2.164345 8 H 3.822832 3.265926 2.070704 1.088298 2.161801 9 H 2.159895 1.087988 2.067065 3.258307 3.808950 10 H 1.085374 2.158910 3.386152 3.818987 3.392292 11 N 4.074191 4.504800 4.036707 2.807732 1.895687 12 C 3.894219 4.331809 3.874333 2.633435 1.649905 13 O 4.563490 5.000289 4.553017 3.391912 2.568077 14 Br 6.562313 7.045233 6.486578 5.195668 4.400188 6 7 8 9 10 6 C 0.000000 7 H 1.085867 0.000000 8 H 3.402622 4.310611 0.000000 9 H 3.390248 4.307850 4.131079 0.000000 10 H 2.162562 2.517099 4.906800 2.491395 0.000000 11 N 2.837545 3.004818 2.942262 5.576873 4.948233 12 C 2.642825 2.842152 2.815222 5.414319 4.782069 13 O 3.385717 3.477993 3.478540 6.041611 5.387236 14 Br 5.250135 5.105367 4.991053 8.115136 7.354928 11 12 13 14 11 N 0.000000 12 C 1.267975 0.000000 13 O 2.419288 1.217024 0.000000 14 Br 2.542346 3.137093 3.600218 0.000000 Stoichiometry C6H4BrN2O(1-) Framework group C1[X(C6H4BrN2O)] Deg. of freedom 36 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 3.430441 0.997574 -0.635296 2 6 0 4.013507 -0.246111 -0.376915 3 7 0 3.332225 -1.310527 0.079310 4 6 0 2.023179 -1.152851 0.299468 5 6 0 1.349599 0.058929 0.087888 6 6 0 2.065721 1.153730 -0.410249 7 1 0 1.565595 2.097260 -0.607055 8 1 0 1.476524 -2.021605 0.661166 9 1 0 5.076044 -0.399038 -0.553966 10 1 0 4.033721 1.816638 -1.013742 11 7 0 -0.488234 -0.081558 -0.355128 12 6 0 -0.120614 0.292602 0.799264 13 8 0 -0.322783 0.667008 1.939481 14 35 0 -3.029959 -0.105942 -0.304471 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8308766 0.3446975 0.3425796 Standard basis: 6-31G(d) (6D, 7F) There are 173 symmetry adapted cartesian basis functions of A symmetry. There are 173 symmetry adapted basis functions of A symmetry. 173 basis functions, 351 primitive gaussians, 173 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 645.7327446346 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 3.430441 0.997574 -0.635296 2 C 2 1.9255 1.100 4.013507 -0.246111 -0.376915 3 N 3 1.8300 1.100 3.332225 -1.310527 0.079310 4 C 4 1.9255 1.100 2.023179 -1.152851 0.299468 5 C 5 1.9255 1.100 1.349599 0.058929 0.087888 6 C 6 1.9255 1.100 2.065721 1.153730 -0.410249 7 H 7 1.4430 1.100 1.565595 2.097260 -0.607055 8 H 8 1.4430 1.100 1.476524 -2.021605 0.661166 9 H 9 1.4430 1.100 5.076044 -0.399038 -0.553966 10 H 10 1.4430 1.100 4.033721 1.816638 -1.013742 11 N 11 1.8300 1.100 -0.488234 -0.081558 -0.355128 12 C 12 1.9255 1.100 -0.120614 0.292602 0.799264 13 O 13 1.7500 1.100 -0.322783 0.667008 1.939481 14 Br 14 2.0945 1.100 -3.029959 -0.105942 -0.304471 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 173 RedAO= T EigKep= 7.63D-04 NBF= 173 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 173 Initial guess from the checkpoint file: "/scratch/webmo-13362/556598/Gau-21808.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.997592 0.069356 -0.000009 0.000442 Ang= 7.95 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7394700. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 1562. Iteration 1 A*A^-1 deviation from orthogonality is 1.44D-15 for 1145 580. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1562. Iteration 1 A^-1*A deviation from orthogonality is 1.32D-15 for 1561 1390. Error on total polarization charges = 0.00981 SCF Done: E(RB3LYP) = -2987.56204759 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0066 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 -0.000030334 0.000045248 0.000006736 2 6 -0.000034649 0.000101940 -0.000011060 3 7 -0.000053982 -0.000146325 0.000008271 4 6 0.000139247 0.000148679 0.000036853 5 6 -0.000179339 -0.000135810 -0.000107372 6 6 -0.000006079 -0.000020135 0.000040106 7 1 0.000027201 0.000024099 -0.000010434 8 1 -0.000022147 -0.000044374 -0.000004396 9 1 0.000003288 0.000022163 -0.000015742 10 1 0.000009134 -0.000017139 -0.000028570 11 7 0.000367681 -0.000030653 0.000045581 12 6 -0.000133308 0.000074314 -0.000075428 13 8 0.000210600 0.000102779 0.000160649 14 35 -0.000297314 -0.000124786 -0.000045194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000367681 RMS 0.000109755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000598577 RMS 0.000123082 Search for a saddle point. Step number 21 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 9 10 11 12 14 15 16 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 --- -0.07779 0.00876 0.01875 0.01906 0.02087 Eigenvalues --- 0.02130 0.02167 0.02492 0.02669 0.03221 Eigenvalues --- 0.03666 0.09025 0.10841 0.15978 0.15997 Eigenvalues --- 0.16012 0.16760 0.17205 0.19137 0.22043 Eigenvalues --- 0.22935 0.23586 0.25245 0.25868 0.35229 Eigenvalues --- 0.35266 0.35282 0.35356 0.41170 0.41757 Eigenvalues --- 0.45400 0.45789 0.46050 0.49117 0.75848 Eigenvalues --- 0.93693 Eigenvectors required to have negative eigenvalues: R13 A18 A20 R10 A19 1 -0.72338 0.50048 -0.31130 -0.19803 -0.18910 R12 D24 D15 D23 D20 1 0.08312 -0.08020 0.07764 -0.06897 0.06315 RFO step: Lambda0=1.416678340D-06 Lambda=-1.32579718D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00762707 RMS(Int)= 0.00002259 Iteration 2 RMS(Cart)= 0.00003576 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64121 -0.00001 0.00000 -0.00001 -0.00001 2.64120 R2 2.63038 -0.00002 0.00000 -0.00001 -0.00001 2.63037 R3 2.05106 0.00000 0.00000 -0.00001 -0.00001 2.05105 R4 2.53904 0.00005 0.00000 0.00004 0.00003 2.53908 R5 2.05600 -0.00001 0.00000 -0.00001 -0.00001 2.05599 R6 2.52611 0.00009 0.00000 0.00003 0.00003 2.52614 R7 2.65026 0.00003 0.00000 0.00017 0.00017 2.65044 R8 2.05658 -0.00002 0.00000 -0.00004 -0.00004 2.05655 R9 2.64532 -0.00002 0.00000 -0.00011 -0.00011 2.64521 R10 3.11787 0.00007 0.00000 0.00222 0.00222 3.12009 R11 2.05199 0.00001 0.00000 -0.00001 -0.00001 2.05198 R12 2.39612 -0.00012 0.00000 -0.00063 -0.00063 2.39549 R13 4.80434 -0.00026 0.00000 0.00375 0.00375 4.80809 R14 2.29984 -0.00007 0.00000 -0.00033 -0.00033 2.29952 A1 2.07026 -0.00002 0.00000 -0.00010 -0.00010 2.07015 A2 2.09912 0.00004 0.00000 0.00014 0.00015 2.09926 A3 2.11376 -0.00002 0.00000 -0.00004 -0.00004 2.11372 A4 2.16057 -0.00001 0.00000 0.00000 0.00000 2.16057 A5 2.09717 -0.00000 0.00000 -0.00005 -0.00005 2.09712 A6 2.02539 0.00001 0.00000 0.00006 0.00006 2.02545 A7 2.04769 0.00004 0.00000 0.00018 0.00018 2.04787 A8 2.15005 -0.00007 0.00000 -0.00027 -0.00027 2.14978 A9 2.04033 0.00003 0.00000 -0.00002 -0.00002 2.04031 A10 2.09281 0.00004 0.00000 0.00029 0.00029 2.09310 A11 2.07572 0.00001 0.00000 0.00011 0.00011 2.07582 A12 2.07751 -0.00001 0.00000 -0.00165 -0.00165 2.07586 A13 2.09269 0.00001 0.00000 0.00164 0.00164 2.09432 A14 2.06163 0.00006 0.00000 0.00012 0.00012 2.06175 A15 2.11735 -0.00000 0.00000 0.00018 0.00018 2.11754 A16 2.10418 -0.00005 0.00000 -0.00029 -0.00029 2.10388 A17 1.84891 -0.00031 0.00000 -0.00144 -0.00144 1.84748 A18 1.39389 0.00020 0.00000 -0.00241 -0.00241 1.39148 A19 2.20874 0.00007 0.00000 0.00098 0.00098 2.20972 A20 2.68054 -0.00027 0.00000 0.00145 0.00144 2.68198 D1 0.00019 -0.00000 0.00000 -0.00122 -0.00122 -0.00103 D2 3.13032 0.00002 0.00000 -0.00047 -0.00047 3.12984 D3 -3.12991 -0.00002 0.00000 -0.00137 -0.00137 -3.13128 D4 0.00021 0.00001 0.00000 -0.00062 -0.00062 -0.00041 D5 0.01949 -0.00004 0.00000 -0.00091 -0.00091 0.01859 D6 -3.12912 0.00002 0.00000 0.00107 0.00107 -3.12805 D7 -3.13369 -0.00002 0.00000 -0.00075 -0.00075 -3.13444 D8 0.00089 0.00003 0.00000 0.00122 0.00122 0.00211 D9 -0.00547 0.00006 0.00000 0.00256 0.00256 -0.00291 D10 -3.13603 0.00004 0.00000 0.00184 0.00184 -3.13418 D11 -0.00967 -0.00008 0.00000 -0.00181 -0.00181 -0.01148 D12 3.13312 0.00000 0.00000 0.00077 0.00077 3.13388 D13 0.02953 0.00004 0.00000 -0.00022 -0.00022 0.02931 D14 -2.82205 0.00001 0.00000 -0.00086 -0.00086 -2.82291 D15 -3.11329 -0.00004 0.00000 -0.00287 -0.00287 -3.11616 D16 0.31832 -0.00007 0.00000 -0.00351 -0.00351 0.31481 D17 -0.03336 0.00002 0.00000 0.00157 0.00157 -0.03179 D18 3.11519 -0.00003 0.00000 -0.00039 -0.00039 3.11480 D19 2.81565 0.00005 0.00000 0.00166 0.00166 2.81730 D20 -0.31898 -0.00001 0.00000 -0.00031 -0.00031 -0.31929 D21 -1.69548 -0.00026 0.00000 -0.00767 -0.00767 -1.70315 D22 1.44982 -0.00003 0.00000 -0.00988 -0.00988 1.43994 D23 1.73900 -0.00029 0.00000 -0.00805 -0.00805 1.73094 D24 -1.39889 -0.00006 0.00000 -0.01026 -0.01026 -1.40915 D25 3.12390 0.00060 0.00000 0.00760 0.00760 3.13150 D26 -0.02438 0.00018 0.00000 0.01158 0.01158 -0.01280 Item Value Threshold Converged? Maximum Force 0.000599 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.033338 0.001800 NO RMS Displacement 0.007635 0.001200 NO Predicted change in Energy=-5.920622D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000322 -0.002974 0.000874 2 6 0 0.076845 0.008438 1.396360 3 7 0 1.233038 0.012744 2.080844 4 6 0 2.366199 0.002135 1.371760 5 6 0 2.393962 -0.026481 -0.030223 6 6 0 1.182980 -0.009127 -0.732093 7 1 0 1.174496 -0.005448 -1.817916 8 1 0 3.298451 0.013192 1.933129 9 1 0 -0.832214 0.024499 1.993907 10 1 0 -0.966349 0.003729 -0.493866 11 7 0 3.903396 0.770484 -0.850494 12 6 0 3.783237 -0.490114 -0.792469 13 8 0 4.150038 -1.631367 -1.001576 14 35 0 6.116097 1.204216 -2.029249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397664 0.000000 3 N 2.418201 1.343621 0.000000 4 C 2.734918 2.289495 1.336775 0.000000 5 C 2.394601 2.721284 2.409541 1.402550 0.000000 6 C 1.391934 2.398781 2.813467 2.413780 1.399785 7 H 2.165225 3.396557 3.899241 3.405032 2.164112 8 H 3.823058 3.266020 2.070688 1.088278 2.162043 9 H 2.159857 1.087984 2.067114 3.258438 3.808925 10 H 1.085367 2.158989 3.386225 3.819221 3.392281 11 N 4.069654 4.502394 4.037044 2.809225 1.893777 12 C 3.896411 4.333228 3.874572 2.633285 1.651078 13 O 4.569689 5.002995 4.551187 3.388677 2.569628 14 Br 6.556621 7.045370 6.492822 5.203229 4.400569 6 7 8 9 10 6 C 0.000000 7 H 1.085862 0.000000 8 H 3.402811 4.310669 0.000000 9 H 3.390164 4.307874 4.131127 0.000000 10 H 2.162529 2.517223 4.907027 2.491474 0.000000 11 N 2.832398 2.997477 2.947543 5.574326 4.942623 12 C 2.645058 2.844638 2.813756 5.415820 4.784518 13 O 3.392303 3.487674 3.470198 6.044638 5.395251 14 Br 5.243134 5.091892 5.005808 8.115204 7.345721 11 12 13 14 11 N 0.000000 12 C 1.267640 0.000000 13 O 2.419203 1.216851 0.000000 14 Br 2.544333 3.137294 3.600282 0.000000 Stoichiometry C6H4BrN2O(1-) Framework group C1[X(C6H4BrN2O)] Deg. of freedom 36 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 3.424148 1.062139 -0.537682 2 6 0 4.013728 -0.197978 -0.403653 3 7 0 3.339077 -1.304903 -0.050267 4 6 0 2.029730 -1.176374 0.186498 5 6 0 1.349818 0.046963 0.095316 6 6 0 2.059485 1.188807 -0.294510 7 1 0 1.553958 2.144262 -0.397680 8 1 0 1.488807 -2.078703 0.464985 9 1 0 5.076266 -0.327758 -0.598284 10 1 0 4.022322 1.917274 -0.835933 11 7 0 -0.486061 -0.051570 -0.358808 12 6 0 -0.121404 0.199892 0.828923 13 8 0 -0.324662 0.449062 2.002519 14 35 0 -3.029948 -0.071227 -0.315402 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8284088 0.3444390 0.3427689 Standard basis: 6-31G(d) (6D, 7F) There are 173 symmetry adapted cartesian basis functions of A symmetry. There are 173 symmetry adapted basis functions of A symmetry. 173 basis functions, 351 primitive gaussians, 173 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 645.6779465826 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 3.424148 1.062139 -0.537682 2 C 2 1.9255 1.100 4.013728 -0.197978 -0.403653 3 N 3 1.8300 1.100 3.339077 -1.304903 -0.050267 4 C 4 1.9255 1.100 2.029730 -1.176374 0.186498 5 C 5 1.9255 1.100 1.349818 0.046963 0.095316 6 C 6 1.9255 1.100 2.059485 1.188807 -0.294510 7 H 7 1.4430 1.100 1.553958 2.144262 -0.397680 8 H 8 1.4430 1.100 1.488807 -2.078703 0.464985 9 H 9 1.4430 1.100 5.076266 -0.327758 -0.598284 10 H 10 1.4430 1.100 4.022322 1.917274 -0.835933 11 N 11 1.8300 1.100 -0.486061 -0.051570 -0.358808 12 C 12 1.9255 1.100 -0.121404 0.199892 0.828923 13 O 13 1.7500 1.100 -0.324662 0.449062 2.002519 14 Br 14 2.0945 1.100 -3.029948 -0.071227 -0.315402 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 173 RedAO= T EigKep= 7.63D-04 NBF= 173 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 173 Initial guess from the checkpoint file: "/scratch/webmo-13362/556598/Gau-21808.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.998646 -0.052028 -0.000041 -0.000376 Ang= -5.96 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7565232. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 940. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 1587 1412. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 940. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1015 317. Error on total polarization charges = 0.00978 SCF Done: E(RB3LYP) = -2987.56206828 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0066 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 0.000010257 -0.000010140 0.000008367 2 6 -0.000032277 -0.000004270 -0.000023623 3 7 -0.000017239 0.000012109 0.000021768 4 6 0.000034015 -0.000071911 -0.000022685 5 6 -0.000052675 0.000120308 0.000013987 6 6 0.000030016 0.000042684 -0.000021018 7 1 0.000015208 -0.000000186 -0.000005453 8 1 -0.000012094 0.000047326 0.000015433 9 1 -0.000002059 0.000011048 -0.000009735 10 1 0.000004338 0.000004157 -0.000018826 11 7 0.000026125 -0.000038923 0.000048826 12 6 0.000009628 -0.000152027 -0.000102683 13 8 -0.000089558 -0.000005011 -0.000013866 14 35 0.000076315 0.000044836 0.000109510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152027 RMS 0.000048833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000357413 RMS 0.000079407 Search for a saddle point. Step number 22 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 9 10 11 12 14 15 16 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 --- -0.07014 0.00582 0.01773 0.02028 0.02126 Eigenvalues --- 0.02160 0.02418 0.02646 0.02812 0.03075 Eigenvalues --- 0.03515 0.09824 0.12770 0.15941 0.15999 Eigenvalues --- 0.16015 0.16648 0.17233 0.18822 0.22091 Eigenvalues --- 0.23037 0.23732 0.25271 0.25880 0.35229 Eigenvalues --- 0.35267 0.35282 0.35356 0.41266 0.41763 Eigenvalues --- 0.45412 0.45793 0.46054 0.49180 0.75937 Eigenvalues --- 0.93701 Eigenvectors required to have negative eigenvalues: R13 A18 A20 R10 A19 1 -0.71219 0.49800 -0.31508 -0.20206 -0.18299 D14 D20 R12 D15 D19 1 -0.09970 0.09633 0.08465 0.08389 0.07740 RFO step: Lambda0=2.325574231D-07 Lambda=-3.71028854D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00320696 RMS(Int)= 0.00000350 Iteration 2 RMS(Cart)= 0.00000621 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 2.64120 0.00001 0.00000 0.00003 0.00003 2.64123 R2 2.63037 0.00003 0.00000 0.00005 0.00005 2.63042 R3 2.05105 -0.00000 0.00000 0.00000 0.00000 2.05105 R4 2.53908 -0.00000 0.00000 -0.00003 -0.00003 2.53905 R5 2.05599 -0.00000 0.00000 -0.00001 -0.00001 2.05599 R6 2.52614 0.00000 0.00000 0.00004 0.00004 2.52617 R7 2.65044 -0.00001 0.00000 -0.00006 -0.00006 2.65038 R8 2.05655 0.00001 0.00000 0.00000 0.00000 2.05655 R9 2.64521 -0.00003 0.00000 -0.00003 -0.00003 2.64518 R10 3.12009 0.00003 0.00000 -0.00020 -0.00020 3.11988 R11 2.05198 -0.00000 0.00000 0.00001 0.00001 2.05200 R12 2.39549 0.00003 0.00000 0.00021 0.00021 2.39570 R13 4.80809 0.00002 0.00000 -0.00226 -0.00226 4.80584 R14 2.29952 -0.00003 0.00000 0.00001 0.00001 2.29953 A1 2.07015 0.00002 0.00000 0.00007 0.00007 2.07022 A2 2.09926 -0.00001 0.00000 -0.00003 -0.00003 2.09923 A3 2.11372 -0.00001 0.00000 -0.00004 -0.00004 2.11368 A4 2.16057 -0.00000 0.00000 -0.00004 -0.00004 2.16054 A5 2.09712 0.00002 0.00000 0.00006 0.00006 2.09718 A6 2.02545 -0.00002 0.00000 -0.00003 -0.00003 2.02542 A7 2.04787 -0.00002 0.00000 -0.00004 -0.00004 2.04783 A8 2.14978 0.00001 0.00000 0.00006 0.00006 2.14984 A9 2.04031 -0.00001 0.00000 -0.00000 -0.00000 2.04030 A10 2.09310 -0.00000 0.00000 -0.00006 -0.00006 2.09304 A11 2.07582 0.00003 0.00000 0.00000 0.00000 2.07583 A12 2.07586 -0.00005 0.00000 0.00032 0.00032 2.07618 A13 2.09432 0.00002 0.00000 -0.00065 -0.00065 2.09368 A14 2.06175 -0.00004 0.00000 -0.00008 -0.00008 2.06168 A15 2.11754 0.00002 0.00000 -0.00001 -0.00001 2.11752 A16 2.10388 0.00002 0.00000 0.00009 0.00009 2.10397 A17 1.84748 0.00028 0.00000 0.00123 0.00123 1.84871 A18 1.39148 -0.00013 0.00000 0.00074 0.00074 1.39222 A19 2.20972 -0.00000 0.00000 -0.00062 -0.00062 2.20910 A20 2.68198 0.00014 0.00000 -0.00012 -0.00012 2.68186 D1 -0.00103 -0.00001 0.00000 0.00091 0.00091 -0.00012 D2 3.12984 -0.00001 0.00000 0.00047 0.00047 3.13031 D3 -3.13128 -0.00001 0.00000 0.00063 0.00063 -3.13066 D4 -0.00041 -0.00002 0.00000 0.00019 0.00019 -0.00022 D5 0.01859 0.00003 0.00000 0.00009 0.00009 0.01867 D6 -3.12805 -0.00002 0.00000 -0.00074 -0.00074 -3.12879 D7 -3.13444 0.00003 0.00000 0.00037 0.00037 -3.13407 D8 0.00211 -0.00001 0.00000 -0.00046 -0.00046 0.00165 D9 -0.00291 -0.00002 0.00000 -0.00104 -0.00104 -0.00395 D10 -3.13418 -0.00002 0.00000 -0.00062 -0.00062 -3.13480 D11 -0.01148 0.00003 0.00000 0.00019 0.00019 -0.01129 D12 3.13388 -0.00002 0.00000 -0.00052 -0.00052 3.13337 D13 0.02931 -0.00001 0.00000 0.00075 0.00075 0.03006 D14 -2.82291 0.00001 0.00000 0.00211 0.00211 -2.82080 D15 -3.11616 0.00005 0.00000 0.00148 0.00148 -3.11468 D16 0.31481 0.00007 0.00000 0.00283 0.00283 0.31764 D17 -0.03179 -0.00002 0.00000 -0.00086 -0.00086 -0.03265 D18 3.11480 0.00002 0.00000 -0.00003 -0.00003 3.11477 D19 2.81730 -0.00006 0.00000 -0.00206 -0.00206 2.81524 D20 -0.31929 -0.00001 0.00000 -0.00124 -0.00124 -0.32053 D21 -1.70315 0.00022 0.00000 0.00329 0.00329 -1.69987 D22 1.43994 0.00003 0.00000 0.00199 0.00199 1.44192 D23 1.73094 0.00023 0.00000 0.00454 0.00454 1.73549 D24 -1.40915 0.00004 0.00000 0.00324 0.00324 -1.40591 D25 3.13150 -0.00036 0.00000 -0.00236 -0.00236 3.12914 D26 -0.01280 -0.00001 0.00000 -0.00001 -0.00001 -0.01281 Item Value Threshold Converged? Maximum Force 0.000357 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.012942 0.001800 NO RMS Displacement 0.003208 0.001200 NO Predicted change in Energy=-1.738863D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000749 -0.003998 0.001440 2 6 0 0.077350 0.007484 1.396890 3 7 0 1.234010 0.014016 2.080535 4 6 0 2.366664 0.004434 1.370590 5 6 0 2.393490 -0.025090 -0.031362 6 6 0 1.182038 -0.008899 -0.732417 7 1 0 1.172726 -0.005911 -1.818243 8 1 0 3.299322 0.017794 1.931237 9 1 0 -0.831287 0.022143 1.995110 10 1 0 -0.967132 0.001428 -0.492621 11 7 0 3.905471 0.770269 -0.850301 12 6 0 3.781586 -0.490188 -0.794630 13 8 0 4.145745 -1.632089 -1.004840 14 35 0 6.120621 1.202532 -2.022401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397681 0.000000 3 N 2.418179 1.343606 0.000000 4 C 2.734828 2.289467 1.336794 0.000000 5 C 2.394556 2.721299 2.409571 1.402519 0.000000 6 C 1.391961 2.398865 2.813526 2.413743 1.399770 7 H 2.165247 3.396632 3.899311 3.405033 2.164157 8 H 3.822964 3.265997 2.070704 1.088281 2.161981 9 H 2.159907 1.087981 2.067079 3.258409 3.808937 10 H 1.085368 2.158988 3.386195 3.819130 3.392233 11 N 4.072285 4.504023 4.037131 2.808343 1.894557 12 C 3.895660 4.332644 3.874396 2.633407 1.650971 13 O 4.566912 5.000835 4.550539 3.389101 2.569145 14 Br 6.559178 7.045624 6.490425 5.200002 4.400318 6 7 8 9 10 6 C 0.000000 7 H 1.085870 0.000000 8 H 3.402742 4.310634 0.000000 9 H 3.390257 4.307960 4.131105 0.000000 10 H 2.162531 2.517205 4.906932 2.491523 0.000000 11 N 2.835152 3.001210 2.944586 5.576104 4.945838 12 C 2.644459 2.844022 2.814422 5.415139 4.783641 13 O 3.390062 3.484957 3.472621 6.042105 5.391870 14 Br 5.246068 5.097419 4.999458 8.115586 7.349770 11 12 13 14 11 N 0.000000 12 C 1.267752 0.000000 13 O 2.419285 1.216856 0.000000 14 Br 2.543139 3.137484 3.601478 0.000000 Stoichiometry C6H4BrN2O(1-) Framework group C1[X(C6H4BrN2O)] Deg. of freedom 36 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 3.426820 1.037491 -0.577625 2 6 0 4.013795 -0.217470 -0.393113 3 7 0 3.336256 -1.308574 0.001485 4 6 0 2.026802 -1.168274 0.230976 5 6 0 1.349581 0.051961 0.091485 6 6 0 2.061996 1.176234 -0.341908 7 1 0 1.558655 2.128025 -0.482817 8 1 0 1.483400 -2.058192 0.542608 9 1 0 5.076470 -0.356728 -0.580286 10 1 0 4.027167 1.879164 -0.908067 11 7 0 -0.487466 -0.063967 -0.357028 12 6 0 -0.121009 0.237611 0.818538 13 8 0 -0.322662 0.535725 1.980951 14 35 0 -3.030110 -0.085017 -0.311439 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8292632 0.3445116 0.3426876 Standard basis: 6-31G(d) (6D, 7F) There are 173 symmetry adapted cartesian basis functions of A symmetry. There are 173 symmetry adapted basis functions of A symmetry. 173 basis functions, 351 primitive gaussians, 173 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 645.6872320743 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 3.426820 1.037491 -0.577625 2 C 2 1.9255 1.100 4.013795 -0.217470 -0.393113 3 N 3 1.8300 1.100 3.336256 -1.308574 0.001485 4 C 4 1.9255 1.100 2.026802 -1.168274 0.230976 5 C 5 1.9255 1.100 1.349581 0.051961 0.091485 6 C 6 1.9255 1.100 2.061996 1.176234 -0.341908 7 H 7 1.4430 1.100 1.558655 2.128025 -0.482817 8 H 8 1.4430 1.100 1.483400 -2.058192 0.542608 9 H 9 1.4430 1.100 5.076470 -0.356728 -0.580286 10 H 10 1.4430 1.100 4.027167 1.879164 -0.908067 11 N 11 1.8300 1.100 -0.487466 -0.063967 -0.357028 12 C 12 1.9255 1.100 -0.121009 0.237611 0.818538 13 O 13 1.7500 1.100 -0.322662 0.535725 1.980951 14 Br 14 2.0945 1.100 -3.030110 -0.085017 -0.311439 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 173 RedAO= T EigKep= 7.63D-04 NBF= 173 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 173 Initial guess from the checkpoint file: "/scratch/webmo-13362/556598/Gau-21808.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999786 0.020675 -0.000018 0.000166 Ang= 2.37 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= 7546188. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1576. Iteration 1 A*A^-1 deviation from orthogonality is 1.40D-15 for 1578 1577. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1557. Iteration 1 A^-1*A deviation from orthogonality is 1.41D-15 for 1119 971. Error on total polarization charges = 0.00977 SCF Done: E(RB3LYP) = -2987.56207892 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0066 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 0.000003525 0.000001283 0.000010106 2 6 -0.000030179 0.000048316 -0.000042319 3 7 -0.000008818 -0.000007589 0.000015432 4 6 0.000039236 -0.000026727 0.000007741 5 6 -0.000035717 0.000010503 -0.000009253 6 6 0.000021088 0.000030692 -0.000017134 7 1 0.000014999 0.000000488 -0.000004279 8 1 -0.000011158 0.000003489 0.000007740 9 1 -0.000003153 0.000007546 -0.000014381 10 1 0.000005381 -0.000002253 -0.000021409 11 7 -0.000008646 -0.000034140 -0.000039057 12 6 0.000002638 -0.000025490 0.000142466 13 8 0.000058210 -0.000033001 -0.000084342 14 35 -0.000047407 0.000026882 0.000048690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142466 RMS 0.000035472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000261229 RMS 0.000055475 Search for a saddle point. Step number 23 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 9 10 11 12 14 15 16 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 --- -0.06943 0.00927 0.01734 0.01970 0.02135 Eigenvalues --- 0.02155 0.02194 0.02703 0.02863 0.03119 Eigenvalues --- 0.03664 0.08266 0.11952 0.15947 0.15998 Eigenvalues --- 0.16012 0.16268 0.16984 0.18727 0.22096 Eigenvalues --- 0.23091 0.24345 0.25675 0.25890 0.35231 Eigenvalues --- 0.35267 0.35282 0.35360 0.41349 0.41794 Eigenvalues --- 0.45424 0.45786 0.46052 0.49210 0.75977 Eigenvalues --- 0.93708 Eigenvectors required to have negative eigenvalues: R13 A18 A20 R10 A19 1 0.64298 -0.50405 0.33810 0.23646 0.16599 D26 D14 D20 D23 D19 1 0.14704 0.13251 -0.12237 0.11809 -0.11787 RFO step: Lambda0=1.362148965D-07 Lambda=-1.19130712D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00174397 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000199 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 2.64123 -0.00001 0.00000 -0.00003 -0.00003 2.64121 R2 2.63042 -0.00001 0.00000 0.00000 0.00000 2.63043 R3 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R4 2.53905 0.00003 0.00000 0.00004 0.00004 2.53908 R5 2.05599 -0.00001 0.00000 -0.00001 -0.00001 2.05598 R6 2.52617 0.00002 0.00000 0.00001 0.00001 2.52619 R7 2.65038 0.00001 0.00000 0.00005 0.00005 2.65043 R8 2.05655 -0.00000 0.00000 0.00000 0.00000 2.05655 R9 2.64518 -0.00002 0.00000 -0.00006 -0.00006 2.64512 R10 3.11988 -0.00001 0.00000 0.00049 0.00049 3.12038 R11 2.05200 0.00000 0.00000 0.00001 0.00001 2.05200 R12 2.39570 -0.00001 0.00000 0.00005 0.00005 2.39576 R13 4.80584 -0.00006 0.00000 -0.00247 -0.00247 4.80336 R14 2.29953 0.00006 0.00000 0.00002 0.00002 2.29955 A1 2.07022 -0.00000 0.00000 0.00001 0.00001 2.07023 A2 2.09923 0.00001 0.00000 0.00004 0.00004 2.09927 A3 2.11368 -0.00001 0.00000 -0.00005 -0.00005 2.11363 A4 2.16054 0.00000 0.00000 -0.00002 -0.00002 2.16052 A5 2.09718 0.00000 0.00000 0.00000 0.00000 2.09718 A6 2.02542 -0.00001 0.00000 0.00002 0.00002 2.02544 A7 2.04783 -0.00000 0.00000 0.00001 0.00001 2.04784 A8 2.14984 -0.00002 0.00000 -0.00001 -0.00001 2.14983 A9 2.04030 0.00001 0.00000 0.00004 0.00004 2.04035 A10 2.09304 0.00001 0.00000 -0.00003 -0.00003 2.09301 A11 2.07583 0.00002 0.00000 -0.00001 -0.00001 2.07582 A12 2.07618 0.00001 0.00000 0.00016 0.00016 2.07633 A13 2.09368 -0.00002 0.00000 0.00003 0.00003 2.09371 A14 2.06168 0.00000 0.00000 0.00003 0.00003 2.06171 A15 2.11752 0.00000 0.00000 -0.00001 -0.00001 2.11751 A16 2.10397 -0.00001 0.00000 -0.00002 -0.00002 2.10395 A17 1.84871 0.00018 0.00000 0.00147 0.00147 1.85018 A18 1.39222 -0.00026 0.00000 -0.00078 -0.00078 1.39144 A19 2.20910 0.00022 0.00000 0.00070 0.00070 2.20980 A20 2.68186 0.00004 0.00000 0.00008 0.00008 2.68194 D1 -0.00012 -0.00002 0.00000 -0.00035 -0.00035 -0.00047 D2 3.13031 -0.00001 0.00000 -0.00022 -0.00022 3.13009 D3 -3.13066 -0.00001 0.00000 -0.00026 -0.00026 -3.13091 D4 -0.00022 0.00000 0.00000 -0.00013 -0.00013 -0.00035 D5 0.01867 0.00001 0.00000 -0.00015 -0.00015 0.01852 D6 -3.12879 0.00002 0.00000 0.00021 0.00021 -3.12859 D7 -3.13407 -0.00000 0.00000 -0.00025 -0.00025 -3.13432 D8 0.00165 0.00001 0.00000 0.00011 0.00011 0.00176 D9 -0.00395 0.00001 0.00000 0.00047 0.00047 -0.00348 D10 -3.13480 0.00001 0.00000 0.00035 0.00035 -3.13445 D11 -0.01129 0.00000 0.00000 -0.00009 -0.00009 -0.01138 D12 3.13337 -0.00003 0.00000 -0.00045 -0.00045 3.13292 D13 0.03006 -0.00001 0.00000 -0.00040 -0.00040 0.02967 D14 -2.82080 -0.00006 0.00000 -0.00109 -0.00109 -2.82188 D15 -3.11468 0.00002 0.00000 -0.00002 -0.00002 -3.11471 D16 0.31764 -0.00003 0.00000 -0.00071 -0.00071 0.31693 D17 -0.03265 0.00001 0.00000 0.00050 0.00050 -0.03215 D18 3.11477 -0.00001 0.00000 0.00015 0.00015 3.11492 D19 2.81524 0.00006 0.00000 0.00122 0.00122 2.81646 D20 -0.32053 0.00004 0.00000 0.00086 0.00086 -0.31966 D21 -1.69987 -0.00001 0.00000 0.00068 0.00068 -1.69919 D22 1.44192 0.00004 0.00000 0.00081 0.00081 1.44273 D23 1.73549 -0.00006 0.00000 -0.00001 -0.00001 1.73548 D24 -1.40591 -0.00001 0.00000 0.00012 0.00012 -1.40579 D25 3.12914 0.00006 0.00000 0.00064 0.00064 3.12978 D26 -0.01281 -0.00004 0.00000 0.00041 0.00041 -0.01240 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.007733 0.001800 NO RMS Displacement 0.001744 0.001200 NO Predicted change in Energy=-5.275459D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000538 -0.003549 0.001332 2 6 0 0.077444 0.008792 1.396766 3 7 0 1.234079 0.014414 2.080502 4 6 0 2.366786 0.003563 1.370648 5 6 0 2.393683 -0.026477 -0.031320 6 6 0 1.182302 -0.009924 -0.732428 7 1 0 1.173067 -0.007457 -1.818259 8 1 0 3.299435 0.016628 1.931319 9 1 0 -0.831227 0.024817 1.994891 10 1 0 -0.966853 0.002447 -0.492858 11 7 0 3.905204 0.768945 -0.849577 12 6 0 3.782004 -0.491642 -0.794704 13 8 0 4.146673 -1.633256 -1.005664 14 35 0 6.117794 1.206624 -2.021660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397666 0.000000 3 N 2.418170 1.343626 0.000000 4 C 2.734831 2.289497 1.336801 0.000000 5 C 2.394554 2.721330 2.409594 1.402547 0.000000 6 C 1.391961 2.398860 2.813512 2.413735 1.399740 7 H 2.165243 3.396622 3.899300 3.405028 2.164120 8 H 3.822967 3.266042 2.070738 1.088281 2.161989 9 H 2.159890 1.087977 2.067106 3.258439 3.808964 10 H 1.085369 2.158999 3.386211 3.819137 3.392206 11 N 4.071316 4.502847 4.036036 2.807479 1.893920 12 C 3.896092 4.333214 3.874897 2.633784 1.651233 13 O 4.568298 5.002660 4.552190 3.390284 2.569836 14 Br 6.556753 7.043172 6.488434 5.198574 4.398977 6 7 8 9 10 6 C 0.000000 7 H 1.085873 0.000000 8 H 3.402721 4.310610 0.000000 9 H 3.390248 4.307941 4.131160 0.000000 10 H 2.162502 2.517150 4.906939 2.491544 0.000000 11 N 2.834529 3.000952 2.943861 5.574810 4.944867 12 C 2.644689 2.844055 2.814678 5.415762 4.784023 13 O 3.390775 3.485092 3.473585 6.044173 5.393203 14 Br 5.244158 5.095654 4.998528 8.112845 7.347075 11 12 13 14 11 N 0.000000 12 C 1.267781 0.000000 13 O 2.419347 1.216869 0.000000 14 Br 2.541830 3.137745 3.603122 0.000000 Stoichiometry C6H4BrN2O(1-) Framework group C1[X(C6H4BrN2O)] Deg. of freedom 36 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 3.425511 1.032510 -0.587600 2 6 0 4.012498 -0.221039 -0.393874 3 7 0 3.335414 -1.308636 0.011121 4 6 0 2.026350 -1.166168 0.241534 5 6 0 1.349106 0.052999 0.092833 6 6 0 2.061122 1.173521 -0.350716 7 1 0 1.557748 2.124223 -0.498705 8 1 0 1.483196 -2.053381 0.561210 9 1 0 5.074775 -0.362130 -0.581903 10 1 0 4.025444 1.871322 -0.925980 11 7 0 -0.487533 -0.067005 -0.353586 12 6 0 -0.121233 0.244784 0.819394 13 8 0 -0.322955 0.552951 1.979183 14 35 0 -3.028938 -0.087823 -0.312007 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8238980 0.3447258 0.3428502 Standard basis: 6-31G(d) (6D, 7F) There are 173 symmetry adapted cartesian basis functions of A symmetry. There are 173 symmetry adapted basis functions of A symmetry. 173 basis functions, 351 primitive gaussians, 173 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 645.7272901735 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 3.425511 1.032510 -0.587600 2 C 2 1.9255 1.100 4.012498 -0.221039 -0.393874 3 N 3 1.8300 1.100 3.335414 -1.308636 0.011121 4 C 4 1.9255 1.100 2.026350 -1.166168 0.241534 5 C 5 1.9255 1.100 1.349106 0.052999 0.092833 6 C 6 1.9255 1.100 2.061122 1.173521 -0.350716 7 H 7 1.4430 1.100 1.557748 2.124223 -0.498705 8 H 8 1.4430 1.100 1.483196 -2.053381 0.561210 9 H 9 1.4430 1.100 5.074775 -0.362130 -0.581903 10 H 10 1.4430 1.100 4.025444 1.871322 -0.925980 11 N 11 1.8300 1.100 -0.487533 -0.067005 -0.353586 12 C 12 1.9255 1.100 -0.121233 0.244784 0.819394 13 O 13 1.7500 1.100 -0.322955 0.552951 1.979183 14 Br 14 2.0945 1.100 -3.028938 -0.087823 -0.312007 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 173 RedAO= T EigKep= 7.63D-04 NBF= 173 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 173 Initial guess from the checkpoint file: "/scratch/webmo-13362/556598/Gau-21808.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999991 0.004125 0.000010 -0.000015 Ang= 0.47 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= 7517667. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 622. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1580 1329. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 622. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1580 1329. Error on total polarization charges = 0.00977 SCF Done: E(RB3LYP) = -2987.56207901 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0066 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 0.000000565 -0.000001475 -0.000002840 2 6 -0.000015541 0.000022060 -0.000034502 3 7 -0.000007895 0.000011262 0.000015242 4 6 0.000008292 -0.000024101 -0.000003300 5 6 0.000015897 -0.000031980 0.000023847 6 6 -0.000003410 0.000039736 -0.000026456 7 1 0.000012742 0.000000043 -0.000004039 8 1 -0.000013669 -0.000006048 0.000009631 9 1 -0.000003218 0.000002529 -0.000009964 10 1 0.000003002 -0.000002131 -0.000017067 11 7 -0.000030813 -0.000022764 -0.000052861 12 6 0.000003285 -0.000010371 0.000158712 13 8 0.000055547 0.000021568 -0.000056987 14 35 -0.000024783 0.000001672 0.000000583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158712 RMS 0.000032750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159962 RMS 0.000040464 Search for a saddle point. Step number 24 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 9 10 11 12 14 15 16 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 --- -0.08914 0.01305 0.01542 0.01938 0.02071 Eigenvalues --- 0.02152 0.02259 0.02641 0.03023 0.03160 Eigenvalues --- 0.03484 0.06508 0.14321 0.15242 0.15997 Eigenvalues --- 0.16010 0.16097 0.16929 0.18636 0.22114 Eigenvalues --- 0.23121 0.23995 0.25738 0.26089 0.35231 Eigenvalues --- 0.35267 0.35282 0.35361 0.41312 0.41782 Eigenvalues --- 0.45434 0.45804 0.46057 0.49212 0.75963 Eigenvalues --- 0.93637 Eigenvectors required to have negative eigenvalues: R13 A18 A20 R10 A19 1 -0.63886 0.49923 -0.35260 -0.23210 -0.14671 D23 D26 D22 D25 D19 1 -0.14223 -0.13686 0.11579 0.11273 0.11086 RFO step: Lambda0=4.411809369D-09 Lambda=-1.47057459D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00374353 RMS(Int)= 0.00000705 Iteration 2 RMS(Cart)= 0.00000790 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 2.64121 -0.00001 0.00000 -0.00002 -0.00002 2.64119 R2 2.63043 -0.00001 0.00000 -0.00002 -0.00002 2.63041 R3 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R4 2.53908 0.00002 0.00000 0.00007 0.00007 2.53915 R5 2.05598 -0.00000 0.00000 -0.00001 -0.00001 2.05597 R6 2.52619 0.00001 0.00000 -0.00000 -0.00000 2.52618 R7 2.65043 0.00000 0.00000 0.00011 0.00011 2.65054 R8 2.05655 -0.00000 0.00000 -0.00001 -0.00001 2.05654 R9 2.64512 0.00001 0.00000 0.00002 0.00002 2.64514 R10 3.12038 -0.00002 0.00000 0.00147 0.00147 3.12184 R11 2.05200 0.00000 0.00000 0.00000 0.00000 2.05200 R12 2.39576 -0.00003 0.00000 -0.00019 -0.00019 2.39557 R13 4.80336 -0.00002 0.00000 -0.00079 -0.00079 4.80258 R14 2.29955 0.00001 0.00000 -0.00017 -0.00017 2.29938 A1 2.07023 -0.00001 0.00000 0.00002 0.00002 2.07025 A2 2.09927 0.00001 0.00000 0.00006 0.00006 2.09933 A3 2.11363 -0.00000 0.00000 -0.00008 -0.00008 2.11355 A4 2.16052 0.00001 0.00000 -0.00000 -0.00000 2.16051 A5 2.09718 -0.00000 0.00000 0.00000 0.00000 2.09718 A6 2.02544 -0.00001 0.00000 0.00000 0.00000 2.02544 A7 2.04784 -0.00000 0.00000 0.00001 0.00001 2.04785 A8 2.14983 -0.00002 0.00000 -0.00001 -0.00001 2.14982 A9 2.04035 0.00000 0.00000 0.00001 0.00001 2.04035 A10 2.09301 0.00002 0.00000 0.00000 0.00000 2.09301 A11 2.07582 0.00001 0.00000 -0.00000 -0.00000 2.07582 A12 2.07633 0.00005 0.00000 0.00034 0.00034 2.07668 A13 2.09371 -0.00004 0.00000 0.00000 0.00000 2.09371 A14 2.06171 0.00001 0.00000 0.00003 0.00003 2.06173 A15 2.11751 0.00000 0.00000 0.00002 0.00002 2.11753 A16 2.10395 -0.00001 0.00000 -0.00004 -0.00004 2.10391 A17 1.85018 0.00002 0.00000 0.00115 0.00115 1.85133 A18 1.39144 -0.00011 0.00000 -0.00196 -0.00196 1.38948 A19 2.20980 0.00014 0.00000 0.00137 0.00137 2.21117 A20 2.68194 -0.00004 0.00000 0.00060 0.00060 2.68254 D1 -0.00047 -0.00001 0.00000 -0.00138 -0.00138 -0.00185 D2 3.13009 -0.00001 0.00000 -0.00130 -0.00130 3.12879 D3 -3.13091 0.00000 0.00000 -0.00110 -0.00110 -3.13201 D4 -0.00035 0.00000 0.00000 -0.00102 -0.00102 -0.00137 D5 0.01852 0.00000 0.00000 -0.00010 -0.00010 0.01842 D6 -3.12859 0.00002 0.00000 0.00051 0.00051 -3.12808 D7 -3.13432 -0.00001 0.00000 -0.00038 -0.00038 -3.13470 D8 0.00176 0.00001 0.00000 0.00022 0.00022 0.00198 D9 -0.00348 0.00001 0.00000 0.00136 0.00136 -0.00212 D10 -3.13445 0.00000 0.00000 0.00128 0.00128 -3.13317 D11 -0.01138 0.00000 0.00000 0.00014 0.00014 -0.01124 D12 3.13292 -0.00001 0.00000 -0.00047 -0.00047 3.13245 D13 0.02967 -0.00001 0.00000 -0.00155 -0.00155 0.02812 D14 -2.82188 -0.00003 0.00000 -0.00285 -0.00285 -2.82474 D15 -3.11471 0.00000 0.00000 -0.00092 -0.00092 -3.11563 D16 0.31693 -0.00002 0.00000 -0.00223 -0.00223 0.31470 D17 -0.03215 0.00000 0.00000 0.00146 0.00146 -0.03069 D18 3.11492 -0.00001 0.00000 0.00086 0.00086 3.11577 D19 2.81646 0.00005 0.00000 0.00284 0.00284 2.81930 D20 -0.31966 0.00003 0.00000 0.00224 0.00224 -0.31743 D21 -1.69919 -0.00009 0.00000 -0.00005 -0.00005 -1.69924 D22 1.44273 0.00002 0.00000 0.00063 0.00063 1.44337 D23 1.73548 -0.00013 0.00000 -0.00137 -0.00137 1.73411 D24 -1.40579 -0.00002 0.00000 -0.00069 -0.00069 -1.40647 D25 3.12978 0.00016 0.00000 0.00321 0.00321 3.13299 D26 -0.01240 -0.00004 0.00000 0.00197 0.00197 -0.01043 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.013524 0.001800 NO RMS Displacement 0.003744 0.001200 NO Predicted change in Energy=-7.330812D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000048 -0.002499 0.000837 2 6 0 0.077205 0.011329 1.396292 3 7 0 1.233462 0.014372 2.080755 4 6 0 2.366582 0.000904 1.371609 5 6 0 2.394270 -0.029126 -0.030400 6 6 0 1.183300 -0.011592 -0.732215 7 1 0 1.174733 -0.009894 -1.818054 8 1 0 3.298909 0.012344 1.932840 9 1 0 -0.831781 0.030704 1.993833 10 1 0 -0.965928 0.004715 -0.494005 11 7 0 3.904015 0.767088 -0.847449 12 6 0 3.783653 -0.493729 -0.793874 13 8 0 4.149994 -1.634470 -1.006137 14 35 0 6.111394 1.213781 -2.025043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397655 0.000000 3 N 2.418192 1.343662 0.000000 4 C 2.734869 2.289534 1.336799 0.000000 5 C 2.394573 2.721374 2.409635 1.402604 0.000000 6 C 1.391952 2.398857 2.813538 2.413791 1.399750 7 H 2.165249 3.396622 3.899327 3.405080 2.164104 8 H 3.823001 3.266077 2.070738 1.088276 2.162037 9 H 2.159879 1.087973 2.067136 3.258462 3.809003 10 H 1.085371 2.159026 3.386266 3.819182 3.392197 11 N 4.068514 4.500002 4.033958 2.806235 1.892315 12 C 3.897247 4.334705 3.876227 2.634780 1.652009 13 O 4.571583 5.006789 4.555628 3.392445 2.571334 14 Br 6.552257 7.040089 6.487710 5.199224 4.397776 6 7 8 9 10 6 C 0.000000 7 H 1.085874 0.000000 8 H 3.402778 4.310664 0.000000 9 H 3.390233 4.307926 4.131181 0.000000 10 H 2.162450 2.517091 4.906982 2.491588 0.000000 11 N 2.832298 2.999126 2.943773 5.571616 4.941910 12 C 2.645391 2.844206 2.815325 5.417432 4.785069 13 O 3.392645 3.485776 3.474756 6.049025 5.396468 14 Br 5.240139 5.090270 5.001836 8.109174 7.341280 11 12 13 14 11 N 0.000000 12 C 1.267681 0.000000 13 O 2.419331 1.216779 0.000000 14 Br 2.541413 3.138430 3.605244 0.000000 Stoichiometry C6H4BrN2O(1-) Framework group C1[X(C6H4BrN2O)] Deg. of freedom 36 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 3.422167 1.037066 -0.584829 2 6 0 4.010807 -0.217094 -0.400370 3 7 0 3.336240 -1.307261 0.002031 4 6 0 2.027843 -1.167224 0.237655 5 6 0 1.348774 0.051914 0.096713 6 6 0 2.058475 1.175592 -0.342573 7 1 0 1.553748 2.126608 -0.483786 8 1 0 1.486635 -2.056547 0.554739 9 1 0 5.072309 -0.356500 -0.593931 10 1 0 4.020183 1.878303 -0.920576 11 7 0 -0.486417 -0.067548 -0.349002 12 6 0 -0.121802 0.238098 0.826010 13 8 0 -0.324431 0.539997 1.987195 14 35 0 -3.027536 -0.085665 -0.314881 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8154693 0.3449404 0.3430517 Standard basis: 6-31G(d) (6D, 7F) There are 173 symmetry adapted cartesian basis functions of A symmetry. There are 173 symmetry adapted basis functions of A symmetry. 173 basis functions, 351 primitive gaussians, 173 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 645.7368681855 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 3.422167 1.037066 -0.584829 2 C 2 1.9255 1.100 4.010807 -0.217094 -0.400370 3 N 3 1.8300 1.100 3.336240 -1.307261 0.002031 4 C 4 1.9255 1.100 2.027843 -1.167224 0.237655 5 C 5 1.9255 1.100 1.348774 0.051914 0.096713 6 C 6 1.9255 1.100 2.058475 1.175592 -0.342573 7 H 7 1.4430 1.100 1.553748 2.126608 -0.483786 8 H 8 1.4430 1.100 1.486635 -2.056547 0.554739 9 H 9 1.4430 1.100 5.072309 -0.356500 -0.593931 10 H 10 1.4430 1.100 4.020183 1.878303 -0.920576 11 N 11 1.8300 1.100 -0.486417 -0.067548 -0.349002 12 C 12 1.9255 1.100 -0.121802 0.238098 0.826010 13 O 13 1.7500 1.100 -0.324431 0.539997 1.987195 14 Br 14 2.0945 1.100 -3.027536 -0.085665 -0.314881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 173 RedAO= T EigKep= 7.63D-04 NBF= 173 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 173 Initial guess from the checkpoint file: "/scratch/webmo-13362/556598/Gau-21808.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999995 -0.003172 0.000015 -0.000127 Ang= -0.36 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= 7527168. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1584. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 847 70. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1584. Iteration 1 A^-1*A deviation from orthogonality is 1.39D-15 for 1584 1583. Error on total polarization charges = 0.00978 SCF Done: E(RB3LYP) = -2987.56208051 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0066 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 0.000000932 -0.000017965 -0.000020612 2 6 0.000008471 -0.000021740 -0.000017022 3 7 -0.000021901 0.000035820 0.000003322 4 6 -0.000011559 -0.000010546 -0.000033978 5 6 0.000077521 0.000013259 0.000066943 6 6 -0.000002433 0.000036410 -0.000018449 7 1 0.000011742 0.000017055 -0.000002707 8 1 -0.000011467 -0.000003123 0.000013332 9 1 -0.000005247 -0.000024382 -0.000007585 10 1 0.000000481 0.000008665 -0.000008964 11 7 -0.000167440 -0.000014958 -0.000013753 12 6 0.000015710 -0.000044813 0.000094025 13 8 -0.000010655 0.000018147 -0.000037304 14 35 0.000115846 0.000008171 -0.000017247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167440 RMS 0.000041932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110582 RMS 0.000024466 Search for a saddle point. Step number 25 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 9 10 11 12 14 15 16 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 --- -0.08855 0.01232 0.01727 0.01911 0.02137 Eigenvalues --- 0.02253 0.02351 0.02801 0.03138 0.03324 Eigenvalues --- 0.03679 0.06677 0.11957 0.14926 0.15993 Eigenvalues --- 0.16004 0.16029 0.16926 0.18340 0.22105 Eigenvalues --- 0.23073 0.23729 0.25472 0.26040 0.35231 Eigenvalues --- 0.35267 0.35283 0.35362 0.41303 0.41782 Eigenvalues --- 0.45441 0.45823 0.46057 0.49213 0.75967 Eigenvalues --- 0.93638 Eigenvectors required to have negative eigenvalues: R13 A18 A20 R10 A19 1 -0.65358 0.53669 -0.34441 -0.22104 -0.19241 D19 D20 D14 D22 R12 1 0.09180 0.09035 -0.08609 0.08469 0.08440 RFO step: Lambda0=5.319323435D-08 Lambda=-5.01407926D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00141610 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000136 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 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R2 2.63041 -0.00001 0.00000 -0.00001 -0.00001 2.63040 R3 2.05105 0.00000 0.00000 0.00000 0.00000 2.05106 R4 2.53915 -0.00001 0.00000 -0.00003 -0.00003 2.53913 R5 2.05597 -0.00000 0.00000 -0.00000 -0.00000 2.05597 R6 2.52618 0.00000 0.00000 0.00002 0.00002 2.52621 R7 2.65054 -0.00002 0.00000 -0.00009 -0.00009 2.65045 R8 2.05654 0.00000 0.00000 0.00000 0.00000 2.05655 R9 2.64514 0.00001 0.00000 0.00002 0.00002 2.64517 R10 3.12184 -0.00004 0.00000 -0.00081 -0.00081 3.12103 R11 2.05200 -0.00000 0.00000 -0.00001 -0.00001 2.05200 R12 2.39557 -0.00001 0.00000 0.00010 0.00010 2.39567 R13 4.80258 0.00011 0.00000 0.00038 0.00038 4.80296 R14 2.29938 -0.00001 0.00000 0.00009 0.00009 2.29947 A1 2.07025 -0.00001 0.00000 -0.00005 -0.00005 2.07020 A2 2.09933 0.00000 0.00000 -0.00001 -0.00001 2.09932 A3 2.11355 0.00001 0.00000 0.00006 0.00006 2.11361 A4 2.16051 0.00001 0.00000 0.00004 0.00004 2.16055 A5 2.09718 0.00000 0.00000 0.00002 0.00002 2.09720 A6 2.02544 -0.00001 0.00000 -0.00005 -0.00005 2.02539 A7 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 A8 2.14982 -0.00001 0.00000 -0.00003 -0.00003 2.14979 A9 2.04035 -0.00001 0.00000 -0.00003 -0.00003 2.04032 A10 2.09301 0.00001 0.00000 0.00006 0.00006 2.09307 A11 2.07582 0.00001 0.00000 0.00002 0.00002 2.07584 A12 2.07668 0.00004 0.00000 0.00005 0.00005 2.07673 A13 2.09371 -0.00005 0.00000 -0.00013 -0.00013 2.09358 A14 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06174 A15 2.11753 0.00000 0.00000 0.00001 0.00001 2.11754 A16 2.10391 -0.00000 0.00000 -0.00002 -0.00002 2.10389 A17 1.85133 -0.00006 0.00000 -0.00068 -0.00068 1.85065 A18 1.38948 -0.00001 0.00000 0.00102 0.00102 1.39049 A19 2.21117 0.00002 0.00000 -0.00047 -0.00047 2.21069 A20 2.68254 -0.00001 0.00000 -0.00055 -0.00055 2.68199 D1 -0.00185 0.00001 0.00000 0.00046 0.00046 -0.00140 D2 3.12879 0.00001 0.00000 0.00046 0.00046 3.12924 D3 -3.13201 0.00001 0.00000 0.00040 0.00040 -3.13161 D4 -0.00137 0.00001 0.00000 0.00040 0.00040 -0.00097 D5 0.01842 0.00001 0.00000 0.00030 0.00030 0.01872 D6 -3.12808 -0.00000 0.00000 -0.00021 -0.00021 -3.12829 D7 -3.13470 0.00001 0.00000 0.00035 0.00035 -3.13435 D8 0.00198 -0.00000 0.00000 -0.00015 -0.00015 0.00183 D9 -0.00212 -0.00002 0.00000 -0.00073 -0.00073 -0.00285 D10 -3.13317 -0.00002 0.00000 -0.00073 -0.00073 -3.13390 D11 -0.01124 0.00001 0.00000 0.00025 0.00025 -0.01099 D12 3.13245 0.00002 0.00000 0.00011 0.00011 3.13255 D13 0.02812 0.00001 0.00000 0.00048 0.00048 0.02860 D14 -2.82474 0.00003 0.00000 0.00072 0.00072 -2.82402 D15 -3.11563 0.00000 0.00000 0.00062 0.00062 -3.11500 D16 0.31470 0.00002 0.00000 0.00086 0.00086 0.31556 D17 -0.03069 -0.00003 0.00000 -0.00073 -0.00073 -0.03142 D18 3.11577 -0.00001 0.00000 -0.00023 -0.00023 3.11554 D19 2.81930 -0.00003 0.00000 -0.00094 -0.00094 2.81835 D20 -0.31743 -0.00001 0.00000 -0.00044 -0.00044 -0.31787 D21 -1.69924 -0.00003 0.00000 -0.00060 -0.00060 -1.69983 D22 1.44337 -0.00001 0.00000 -0.00020 -0.00020 1.44316 D23 1.73411 -0.00002 0.00000 -0.00038 -0.00038 1.73372 D24 -1.40647 -0.00001 0.00000 0.00001 0.00001 -1.40646 D25 3.13299 -0.00002 0.00000 -0.00123 -0.00123 3.13176 D26 -0.01043 -0.00006 0.00000 -0.00194 -0.00194 -0.01237 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.006130 0.001800 NO RMS Displacement 0.001416 0.001200 NO Predicted change in Energy=-2.241073D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000074 -0.002860 0.000937 2 6 0 0.077191 0.010310 1.396391 3 7 0 1.233469 0.014304 2.080788 4 6 0 2.366570 0.001643 1.371574 5 6 0 2.394167 -0.028202 -0.030392 6 6 0 1.183153 -0.010771 -0.732158 7 1 0 1.174558 -0.008717 -1.817992 8 1 0 3.298903 0.013748 1.932788 9 1 0 -0.831753 0.028329 1.994038 10 1 0 -0.966105 0.003895 -0.493807 11 7 0 3.904295 0.768055 -0.848568 12 6 0 3.783064 -0.492682 -0.793893 13 8 0 4.148924 -1.633666 -1.005946 14 35 0 6.113493 1.210537 -2.024773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397654 0.000000 3 N 2.418202 1.343649 0.000000 4 C 2.734899 2.289530 1.336811 0.000000 5 C 2.394580 2.721318 2.409587 1.402556 0.000000 6 C 1.391947 2.398816 2.813507 2.413777 1.399762 7 H 2.165248 3.396592 3.899293 3.405045 2.164102 8 H 3.823032 3.266061 2.070729 1.088279 2.162032 9 H 2.159887 1.087973 2.067090 3.258442 3.808946 10 H 1.085372 2.159018 3.386262 3.819212 3.392228 11 N 4.069406 4.501193 4.035167 2.807314 1.893125 12 C 3.896641 4.334033 3.875727 2.634399 1.651578 13 O 4.570287 5.005286 4.554515 3.391699 2.570679 14 Br 6.553742 7.041438 6.488546 5.199618 4.398342 6 7 8 9 10 6 C 0.000000 7 H 1.085870 0.000000 8 H 3.402784 4.310649 0.000000 9 H 3.390209 4.307926 4.131135 0.000000 10 H 2.162484 2.517154 4.907011 2.491590 0.000000 11 N 2.832796 2.999103 2.944728 5.572947 4.942731 12 C 2.644917 2.843818 2.815258 5.416691 4.784480 13 O 3.391836 3.485216 3.474574 6.047253 5.395129 14 Br 5.241250 5.091406 5.001651 8.110788 7.343061 11 12 13 14 11 N 0.000000 12 C 1.267732 0.000000 13 O 2.419272 1.216826 0.000000 14 Br 2.541615 3.137980 3.603752 0.000000 Stoichiometry C6H4BrN2O(1-) Framework group C1[X(C6H4BrN2O)] Deg. of freedom 36 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 3.423125 1.038614 -0.580742 2 6 0 4.011600 -0.216001 -0.398877 3 7 0 3.336508 -1.307433 -0.000858 4 6 0 2.027828 -1.168092 0.233671 5 6 0 1.348989 0.051452 0.095635 6 6 0 2.059093 1.176322 -0.339973 7 1 0 1.554473 2.127698 -0.479098 8 1 0 1.486245 -2.058418 0.547293 9 1 0 5.073463 -0.354726 -0.590941 10 1 0 4.021566 1.880804 -0.913333 11 7 0 -0.486836 -0.065791 -0.351490 12 6 0 -0.121585 0.235872 0.824408 13 8 0 -0.324262 0.534557 1.986464 14 35 0 -3.028105 -0.084807 -0.314112 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8194771 0.3448362 0.3429760 Standard basis: 6-31G(d) (6D, 7F) There are 173 symmetry adapted cartesian basis functions of A symmetry. There are 173 symmetry adapted basis functions of A symmetry. 173 basis functions, 351 primitive gaussians, 173 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 645.7387372110 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 3.423125 1.038614 -0.580742 2 C 2 1.9255 1.100 4.011600 -0.216001 -0.398877 3 N 3 1.8300 1.100 3.336508 -1.307433 -0.000858 4 C 4 1.9255 1.100 2.027828 -1.168092 0.233671 5 C 5 1.9255 1.100 1.348989 0.051452 0.095635 6 C 6 1.9255 1.100 2.059093 1.176322 -0.339973 7 H 7 1.4430 1.100 1.554473 2.127698 -0.479098 8 H 8 1.4430 1.100 1.486245 -2.058418 0.547293 9 H 9 1.4430 1.100 5.073463 -0.354726 -0.590941 10 H 10 1.4430 1.100 4.021566 1.880804 -0.913333 11 N 11 1.8300 1.100 -0.486836 -0.065791 -0.351490 12 C 12 1.9255 1.100 -0.121585 0.235872 0.824408 13 O 13 1.7500 1.100 -0.324262 0.534557 1.986464 14 Br 14 2.0945 1.100 -3.028105 -0.084807 -0.314112 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 173 RedAO= T EigKep= 7.63D-04 NBF= 173 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 173 Initial guess from the checkpoint file: "/scratch/webmo-13362/556598/Gau-21808.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.001320 -0.000003 0.000020 Ang= -0.15 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= 7508172. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 309. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 762 198. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 309. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 910 792. Error on total polarization charges = 0.00977 SCF Done: E(RB3LYP) = -2987.56208069 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0066 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 0.000003099 -0.000003844 -0.000017912 2 6 -0.000002617 -0.000007670 -0.000005204 3 7 -0.000014646 0.000004726 0.000000479 4 6 -0.000000199 0.000029401 -0.000009260 5 6 0.000035836 -0.000014217 0.000002556 6 6 -0.000005190 0.000003219 -0.000005802 7 1 0.000012527 0.000016823 -0.000003907 8 1 -0.000010780 -0.000016017 0.000010202 9 1 -0.000009082 -0.000009233 -0.000011156 10 1 0.000002786 0.000008218 -0.000011054 11 7 -0.000048555 0.000003874 0.000003780 12 6 -0.000027802 -0.000019942 0.000049995 13 8 0.000008011 -0.000007264 -0.000017018 14 35 0.000056612 0.000011925 0.000014301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056612 RMS 0.000018661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045175 RMS 0.000011653 Search for a saddle point. Step number 26 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 9 10 11 12 14 15 16 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 --- -0.07485 0.00982 0.01379 0.01771 0.02010 Eigenvalues --- 0.02143 0.02417 0.02797 0.02961 0.03385 Eigenvalues --- 0.03786 0.06664 0.12556 0.14626 0.15998 Eigenvalues --- 0.16014 0.16035 0.16910 0.18181 0.22096 Eigenvalues --- 0.23076 0.23612 0.25597 0.26155 0.35230 Eigenvalues --- 0.35268 0.35283 0.35361 0.41275 0.41773 Eigenvalues --- 0.45436 0.45834 0.46058 0.49212 0.75976 Eigenvalues --- 0.93617 Eigenvectors required to have negative eigenvalues: R13 A18 A20 R10 A19 1 -0.62518 0.54576 -0.34587 -0.23472 -0.20006 D19 D22 D14 D25 R12 1 0.13031 0.10915 -0.10654 0.10027 0.08971 RFO step: Lambda0=2.596919602D-08 Lambda=-2.35342170D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00132593 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000150 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 2.64118 0.00001 0.00000 0.00002 0.00002 2.64120 R2 2.63040 -0.00000 0.00000 0.00000 0.00000 2.63040 R3 2.05106 -0.00000 0.00000 -0.00001 -0.00001 2.05105 R4 2.53913 -0.00000 0.00000 -0.00001 -0.00001 2.53912 R5 2.05597 0.00000 0.00000 0.00001 0.00001 2.05598 R6 2.52621 0.00000 0.00000 0.00001 0.00001 2.52622 R7 2.65045 -0.00000 0.00000 -0.00001 -0.00001 2.65043 R8 2.05655 0.00000 0.00000 0.00000 0.00000 2.05655 R9 2.64517 0.00000 0.00000 -0.00000 -0.00000 2.64517 R10 3.12103 -0.00003 0.00000 -0.00091 -0.00091 3.12012 R11 2.05200 0.00000 0.00000 -0.00000 -0.00000 2.05200 R12 2.39567 0.00001 0.00000 0.00018 0.00018 2.39584 R13 4.80296 0.00005 0.00000 0.00005 0.00005 4.80300 R14 2.29947 0.00001 0.00000 0.00014 0.00014 2.29961 A1 2.07020 0.00000 0.00000 0.00000 0.00000 2.07020 A2 2.09932 -0.00000 0.00000 -0.00003 -0.00003 2.09928 A3 2.11361 0.00000 0.00000 0.00003 0.00003 2.11365 A4 2.16055 0.00000 0.00000 0.00000 0.00000 2.16055 A5 2.09720 0.00000 0.00000 0.00002 0.00002 2.09722 A6 2.02539 -0.00000 0.00000 -0.00003 -0.00003 2.02536 A7 2.04785 -0.00000 0.00000 -0.00002 -0.00002 2.04783 A8 2.14979 0.00000 0.00000 0.00002 0.00001 2.14981 A9 2.04032 -0.00000 0.00000 -0.00005 -0.00005 2.04027 A10 2.09307 0.00000 0.00000 0.00004 0.00004 2.09311 A11 2.07584 0.00000 0.00000 -0.00002 -0.00002 2.07583 A12 2.07673 0.00000 0.00000 -0.00025 -0.00025 2.07648 A13 2.09358 -0.00000 0.00000 0.00038 0.00038 2.09396 A14 2.06174 -0.00000 0.00000 -0.00001 -0.00001 2.06173 A15 2.11754 0.00000 0.00000 0.00003 0.00003 2.11758 A16 2.10389 -0.00000 0.00000 -0.00002 -0.00002 2.10387 A17 1.85065 0.00002 0.00000 0.00016 0.00016 1.85080 A18 1.39049 -0.00002 0.00000 0.00088 0.00088 1.39138 A19 2.21069 0.00003 0.00000 -0.00033 -0.00033 2.21036 A20 2.68199 -0.00000 0.00000 -0.00055 -0.00055 2.68145 D1 -0.00140 0.00001 0.00000 0.00080 0.00080 -0.00060 D2 3.12924 0.00000 0.00000 0.00057 0.00057 3.12982 D3 -3.13161 0.00001 0.00000 0.00079 0.00079 -3.13082 D4 -0.00097 0.00000 0.00000 0.00057 0.00057 -0.00040 D5 0.01872 0.00000 0.00000 0.00017 0.00017 0.01888 D6 -3.12829 0.00000 0.00000 0.00010 0.00010 -3.12818 D7 -3.13435 0.00000 0.00000 0.00017 0.00017 -3.13418 D8 0.00183 0.00000 0.00000 0.00011 0.00011 0.00194 D9 -0.00285 -0.00001 0.00000 -0.00083 -0.00083 -0.00368 D10 -3.13390 -0.00001 0.00000 -0.00061 -0.00061 -3.13451 D11 -0.01099 -0.00000 0.00000 -0.00010 -0.00010 -0.01109 D12 3.13255 0.00001 0.00000 0.00069 0.00069 3.13325 D13 0.02860 0.00001 0.00000 0.00102 0.00102 0.02962 D14 -2.82402 0.00001 0.00000 0.00053 0.00053 -2.82349 D15 -3.11500 -0.00000 0.00000 0.00020 0.00020 -3.11480 D16 0.31556 -0.00000 0.00000 -0.00028 -0.00028 0.31528 D17 -0.03142 -0.00001 0.00000 -0.00101 -0.00101 -0.03243 D18 3.11554 -0.00001 0.00000 -0.00095 -0.00095 3.11459 D19 2.81835 -0.00001 0.00000 -0.00062 -0.00062 2.81773 D20 -0.31787 -0.00001 0.00000 -0.00056 -0.00056 -0.31843 D21 -1.69983 0.00001 0.00000 -0.00002 -0.00002 -1.69985 D22 1.44316 -0.00000 0.00000 -0.00008 -0.00008 1.44308 D23 1.73372 0.00001 0.00000 -0.00044 -0.00044 1.73328 D24 -1.40646 -0.00000 0.00000 -0.00051 -0.00051 -1.40697 D25 3.13176 -0.00004 0.00000 -0.00212 -0.00212 3.12964 D26 -0.01237 -0.00002 0.00000 -0.00201 -0.00201 -0.01438 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.004625 0.001800 NO RMS Displacement 0.001326 0.001200 NO Predicted change in Energy=-1.046864D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000375 -0.003171 0.001183 2 6 0 0.077387 0.009618 1.396622 3 7 0 1.233903 0.014701 2.080596 4 6 0 2.366748 0.002589 1.370954 5 6 0 2.393855 -0.027880 -0.031003 6 6 0 1.182594 -0.010458 -0.732340 7 1 0 1.173645 -0.007996 -1.818170 8 1 0 3.299256 0.014905 1.931874 9 1 0 -0.831345 0.026610 1.994627 10 1 0 -0.966600 0.003391 -0.493178 11 7 0 3.904262 0.768426 -0.850107 12 6 0 3.782372 -0.492287 -0.794196 13 8 0 4.148211 -1.633505 -1.005451 14 35 0 6.115940 1.208981 -2.022423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397663 0.000000 3 N 2.418206 1.343642 0.000000 4 C 2.734882 2.289516 1.336816 0.000000 5 C 2.394574 2.721313 2.409596 1.402550 0.000000 6 C 1.391950 2.398826 2.813516 2.413760 1.399761 7 H 2.165269 3.396614 3.899298 3.405014 2.164088 8 H 3.823017 3.266032 2.070701 1.088280 2.162051 9 H 2.159911 1.087976 2.067070 3.258426 3.808944 10 H 1.085369 2.159003 3.386244 3.819188 3.392232 11 N 4.070165 4.502062 4.035833 2.807770 1.893770 12 C 3.896285 4.333418 3.875070 2.633775 1.651096 13 O 4.569690 5.004141 4.553402 3.390828 2.570087 14 Br 6.555425 7.042192 6.488093 5.198733 4.398806 6 7 8 9 10 6 C 0.000000 7 H 1.085870 0.000000 8 H 3.402784 4.310635 0.000000 9 H 3.390232 4.307970 4.131094 0.000000 10 H 2.162504 2.517217 4.906988 2.491587 0.000000 11 N 2.833374 2.999374 2.945038 5.573937 4.943478 12 C 2.644775 2.844032 2.814623 5.416011 4.784249 13 O 3.391719 3.485805 3.473595 6.045860 5.394733 14 Br 5.243019 5.094019 4.999599 8.111686 7.345366 11 12 13 14 11 N 0.000000 12 C 1.267826 0.000000 13 O 2.419280 1.216900 0.000000 14 Br 2.541639 3.138215 3.603597 0.000000 Stoichiometry C6H4BrN2O(1-) Framework group C1[X(C6H4BrN2O)] Deg. of freedom 36 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 3.424541 1.034765 -0.585150 2 6 0 4.011953 -0.219320 -0.396259 3 7 0 3.335556 -1.308391 0.005968 4 6 0 2.026776 -1.166865 0.238656 5 6 0 1.349147 0.052659 0.094695 6 6 0 2.060395 1.174700 -0.346305 7 1 0 1.556536 2.125666 -0.490887 8 1 0 1.484300 -2.055199 0.556360 9 1 0 5.073993 -0.359697 -0.586143 10 1 0 4.023912 1.874767 -0.921569 11 7 0 -0.487259 -0.065230 -0.352609 12 6 0 -0.121146 0.241356 0.821848 13 8 0 -0.323665 0.545354 1.982630 14 35 0 -3.028500 -0.086765 -0.313064 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8211667 0.3447872 0.3429151 Standard basis: 6-31G(d) (6D, 7F) There are 173 symmetry adapted cartesian basis functions of A symmetry. There are 173 symmetry adapted basis functions of A symmetry. 173 basis functions, 351 primitive gaussians, 173 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 645.7283048562 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 3.424541 1.034765 -0.585150 2 C 2 1.9255 1.100 4.011953 -0.219320 -0.396259 3 N 3 1.8300 1.100 3.335556 -1.308391 0.005968 4 C 4 1.9255 1.100 2.026776 -1.166865 0.238656 5 C 5 1.9255 1.100 1.349147 0.052659 0.094695 6 C 6 1.9255 1.100 2.060395 1.174700 -0.346305 7 H 7 1.4430 1.100 1.556536 2.125666 -0.490887 8 H 8 1.4430 1.100 1.484300 -2.055199 0.556360 9 H 9 1.4430 1.100 5.073993 -0.359697 -0.586143 10 H 10 1.4430 1.100 4.023912 1.874767 -0.921569 11 N 11 1.8300 1.100 -0.487259 -0.065230 -0.352609 12 C 12 1.9255 1.100 -0.121146 0.241356 0.821848 13 O 13 1.7500 1.100 -0.323665 0.545354 1.982630 14 Br 14 2.0945 1.100 -3.028500 -0.086765 -0.313064 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 173 RedAO= T EigKep= 7.63D-04 NBF= 173 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 173 Initial guess from the checkpoint file: "/scratch/webmo-13362/556598/Gau-21808.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999996 0.002670 -0.000004 0.000070 Ang= 0.31 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= 7517667. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 303. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1572 1402. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 319. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1583 1407. Error on total polarization charges = 0.00977 SCF Done: E(RB3LYP) = -2987.56208005 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0066 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 0.000000229 0.000000404 -0.000007832 2 6 -0.000008368 0.000031807 -0.000011757 3 7 -0.000006365 -0.000022381 -0.000004600 4 6 -0.000009019 -0.000029320 0.000013246 5 6 0.000007713 0.000001488 -0.000007015 6 6 -0.000005377 -0.000004588 -0.000004453 7 1 0.000009797 -0.000000800 -0.000003400 8 1 -0.000008256 0.000006421 0.000003575 9 1 -0.000008798 0.000003321 -0.000015497 10 1 0.000002521 -0.000000389 -0.000015210 11 7 0.000051764 -0.000000017 0.000005394 12 6 -0.000033779 0.000013419 0.000022397 13 8 0.000039472 0.000008576 0.000006214 14 35 -0.000031534 -0.000007939 0.000018939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051764 RMS 0.000016587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072544 RMS 0.000015712 Search for a saddle point. Step number 27 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 9 10 11 12 14 15 16 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 --- -0.07430 0.01039 0.01537 0.01968 0.02168 Eigenvalues --- 0.02369 0.02610 0.02876 0.03046 0.03330 Eigenvalues --- 0.03803 0.06399 0.12779 0.13958 0.15978 Eigenvalues --- 0.16000 0.16027 0.16776 0.18143 0.22090 Eigenvalues --- 0.23101 0.23461 0.25684 0.26219 0.35230 Eigenvalues --- 0.35268 0.35283 0.35361 0.41288 0.41772 Eigenvalues --- 0.45431 0.45834 0.46061 0.49219 0.75942 Eigenvalues --- 0.93588 Eigenvectors required to have negative eigenvalues: R13 A18 A20 R10 A19 1 -0.58495 0.55997 -0.37359 -0.28138 -0.18661 D22 D26 R12 D19 D25 1 0.10878 -0.09531 0.09364 0.08501 0.07931 RFO step: Lambda0=2.220659965D-08 Lambda=-1.96390483D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00091259 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64120 -0.00000 0.00000 -0.00001 -0.00001 2.64119 R2 2.63040 -0.00001 0.00000 -0.00001 -0.00001 2.63039 R3 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R4 2.53912 0.00001 0.00000 0.00001 0.00001 2.53912 R5 2.05598 -0.00000 0.00000 -0.00000 -0.00000 2.05597 R6 2.52622 0.00000 0.00000 -0.00001 -0.00001 2.52621 R7 2.65043 0.00001 0.00000 0.00002 0.00002 2.65045 R8 2.05655 -0.00000 0.00000 -0.00000 -0.00000 2.05655 R9 2.64517 0.00001 0.00000 0.00002 0.00002 2.64518 R10 3.12012 -0.00000 0.00000 0.00036 0.00036 3.12048 R11 2.05200 -0.00000 0.00000 -0.00000 -0.00000 2.05200 R12 2.39584 -0.00001 0.00000 -0.00008 -0.00008 2.39576 R13 4.80300 -0.00004 0.00000 0.00017 0.00017 4.80317 R14 2.29961 0.00000 0.00000 -0.00005 -0.00005 2.29955 A1 2.07020 -0.00000 0.00000 -0.00000 -0.00000 2.07019 A2 2.09928 0.00000 0.00000 0.00001 0.00001 2.09930 A3 2.11365 -0.00000 0.00000 -0.00001 -0.00001 2.11364 A4 2.16055 0.00000 0.00000 0.00001 0.00001 2.16056 A5 2.09722 -0.00000 0.00000 -0.00001 -0.00001 2.09721 A6 2.02536 0.00000 0.00000 0.00001 0.00001 2.02537 A7 2.04783 0.00000 0.00000 0.00001 0.00001 2.04784 A8 2.14981 -0.00000 0.00000 -0.00000 -0.00000 2.14980 A9 2.04027 0.00000 0.00000 0.00001 0.00001 2.04028 A10 2.09311 0.00000 0.00000 -0.00001 -0.00001 2.09310 A11 2.07583 -0.00000 0.00000 -0.00000 -0.00000 2.07582 A12 2.07648 0.00001 0.00000 0.00012 0.00012 2.07660 A13 2.09396 -0.00001 0.00000 -0.00009 -0.00009 2.09387 A14 2.06173 0.00001 0.00000 0.00001 0.00001 2.06174 A15 2.11758 -0.00000 0.00000 0.00001 0.00001 2.11758 A16 2.10387 -0.00001 0.00000 -0.00002 -0.00002 2.10385 A17 1.85080 -0.00001 0.00000 0.00004 0.00004 1.85085 A18 1.39138 -0.00000 0.00000 -0.00050 -0.00050 1.39087 A19 2.21036 0.00004 0.00000 0.00034 0.00034 2.21070 A20 2.68145 -0.00004 0.00000 0.00016 0.00016 2.68161 D1 -0.00060 -0.00001 0.00000 -0.00053 -0.00053 -0.00113 D2 3.12982 -0.00000 0.00000 -0.00036 -0.00036 3.12946 D3 -3.13082 -0.00001 0.00000 -0.00043 -0.00043 -3.13125 D4 -0.00040 0.00000 0.00000 -0.00025 -0.00025 -0.00066 D5 0.01888 -0.00000 0.00000 -0.00003 -0.00003 0.01885 D6 -3.12818 0.00001 0.00000 0.00015 0.00015 -3.12804 D7 -3.13418 -0.00001 0.00000 -0.00014 -0.00014 -3.13432 D8 0.00194 0.00000 0.00000 0.00004 0.00004 0.00198 D9 -0.00368 0.00001 0.00000 0.00052 0.00052 -0.00315 D10 -3.13451 0.00001 0.00000 0.00036 0.00036 -3.13416 D11 -0.01109 -0.00000 0.00000 0.00005 0.00005 -0.01105 D12 3.13325 -0.00002 0.00000 -0.00039 -0.00039 3.13285 D13 0.02962 -0.00001 0.00000 -0.00058 -0.00058 0.02904 D14 -2.82349 -0.00002 0.00000 -0.00068 -0.00068 -2.82417 D15 -3.11480 0.00000 0.00000 -0.00013 -0.00013 -3.11493 D16 0.31528 -0.00000 0.00000 -0.00023 -0.00023 0.31505 D17 -0.03243 0.00001 0.00000 0.00055 0.00055 -0.03188 D18 3.11459 0.00000 0.00000 0.00037 0.00037 3.11497 D19 2.81773 0.00002 0.00000 0.00069 0.00069 2.81842 D20 -0.31843 0.00001 0.00000 0.00051 0.00051 -0.31792 D21 -1.69985 -0.00003 0.00000 -0.00006 -0.00006 -1.69991 D22 1.44308 0.00000 0.00000 0.00003 0.00003 1.44311 D23 1.73328 -0.00004 0.00000 -0.00017 -0.00017 1.73311 D24 -1.40697 -0.00000 0.00000 -0.00009 -0.00009 -1.40706 D25 3.12964 0.00007 0.00000 0.00101 0.00101 3.13065 D26 -0.01438 0.00001 0.00000 0.00087 0.00087 -0.01351 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002900 0.001800 NO RMS Displacement 0.000913 0.001200 YES Predicted change in Energy=-8.709194D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000217 -0.002946 0.001042 2 6 0 0.077292 0.010229 1.396489 3 7 0 1.233683 0.014536 2.080688 4 6 0 2.366660 0.001837 1.371273 5 6 0 2.394023 -0.028417 -0.030694 6 6 0 1.182882 -0.010840 -0.732252 7 1 0 1.174145 -0.008561 -1.818084 8 1 0 3.299067 0.013908 1.932363 9 1 0 -0.831546 0.028037 1.994307 10 1 0 -0.966342 0.003889 -0.493512 11 7 0 3.904000 0.768110 -0.849392 12 6 0 3.782779 -0.492648 -0.793975 13 8 0 4.149022 -1.633632 -1.005626 14 35 0 6.114405 1.210422 -2.023640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397660 0.000000 3 N 2.418210 1.343647 0.000000 4 C 2.734897 2.289522 1.336813 0.000000 5 C 2.394586 2.721321 2.409600 1.402560 0.000000 6 C 1.391944 2.398815 2.813514 2.413776 1.399770 7 H 2.165267 3.396605 3.899295 3.405026 2.164085 8 H 3.823030 3.266039 2.070704 1.088279 2.162056 9 H 2.159900 1.087974 2.067078 3.258432 3.808951 10 H 1.085370 2.159008 3.386256 3.819206 3.392241 11 N 4.069481 4.501340 4.035324 2.807480 1.893344 12 C 3.896526 4.333780 3.875412 2.634048 1.651288 13 O 4.570416 5.005140 4.554229 3.391346 2.570453 14 Br 6.554404 7.041625 6.488229 5.199203 4.398613 6 7 8 9 10 6 C 0.000000 7 H 1.085869 0.000000 8 H 3.402797 4.310644 0.000000 9 H 3.390214 4.307953 4.131102 0.000000 10 H 2.162493 2.517207 4.907004 2.491584 0.000000 11 N 2.832837 2.998948 2.944983 5.573125 4.942764 12 C 2.644884 2.843960 2.814871 5.416421 4.784451 13 O 3.392075 3.485805 3.473988 6.047049 5.395432 14 Br 5.242049 5.092577 5.000774 8.110990 7.343977 11 12 13 14 11 N 0.000000 12 C 1.267784 0.000000 13 O 2.419258 1.216871 0.000000 14 Br 2.541730 3.138313 3.603848 0.000000 Stoichiometry C6H4BrN2O(1-) Framework group C1[X(C6H4BrN2O)] Deg. of freedom 36 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 3.423701 1.036917 -0.582795 2 6 0 4.011639 -0.217547 -0.398126 3 7 0 3.335998 -1.307905 0.001893 4 6 0 2.027352 -1.167501 0.235994 5 6 0 1.349102 0.052107 0.095608 6 6 0 2.059697 1.175703 -0.342508 7 1 0 1.555403 2.126906 -0.483971 8 1 0 1.485409 -2.056932 0.551524 9 1 0 5.073511 -0.357089 -0.589554 10 1 0 4.022531 1.878099 -0.917226 11 7 0 -0.486883 -0.065189 -0.351775 12 6 0 -0.121306 0.238264 0.823617 13 8 0 -0.324143 0.538983 1.985167 14 35 0 -3.028247 -0.085682 -0.313819 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8195921 0.3448201 0.3429527 Standard basis: 6-31G(d) (6D, 7F) There are 173 symmetry adapted cartesian basis functions of A symmetry. There are 173 symmetry adapted basis functions of A symmetry. 173 basis functions, 351 primitive gaussians, 173 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 645.7281895655 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 3.423701 1.036917 -0.582795 2 C 2 1.9255 1.100 4.011639 -0.217547 -0.398126 3 N 3 1.8300 1.100 3.335998 -1.307905 0.001893 4 C 4 1.9255 1.100 2.027352 -1.167501 0.235994 5 C 5 1.9255 1.100 1.349102 0.052107 0.095608 6 C 6 1.9255 1.100 2.059697 1.175703 -0.342508 7 H 7 1.4430 1.100 1.555403 2.126906 -0.483971 8 H 8 1.4430 1.100 1.485409 -2.056932 0.551524 9 H 9 1.4430 1.100 5.073511 -0.357089 -0.589554 10 H 10 1.4430 1.100 4.022531 1.878099 -0.917226 11 N 11 1.8300 1.100 -0.486883 -0.065189 -0.351775 12 C 12 1.9255 1.100 -0.121306 0.238264 0.823617 13 O 13 1.7500 1.100 -0.324143 0.538983 1.985167 14 Br 14 2.0945 1.100 -3.028247 -0.085682 -0.313819 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 173 RedAO= T EigKep= 7.63D-04 NBF= 173 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 173 Initial guess from the checkpoint file: "/scratch/webmo-13362/556598/Gau-21808.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001554 0.000005 -0.000039 Ang= -0.18 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= 7479723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1555. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1565 1417. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1555. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1565 1417. Error on total polarization charges = 0.00977 SCF Done: E(RB3LYP) = -2987.56208053 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0066 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 0.000001291 0.000001967 -0.000011928 2 6 -0.000006241 0.000000404 -0.000007986 3 7 -0.000009328 -0.000007263 -0.000003998 4 6 -0.000008205 -0.000000406 0.000003394 5 6 0.000013726 0.000005346 0.000001063 6 6 -0.000000856 -0.000000375 -0.000003429 7 1 0.000009433 0.000004559 -0.000003903 8 1 -0.000008029 -0.000004588 0.000005682 9 1 -0.000009112 -0.000001946 -0.000013656 10 1 0.000002463 0.000003473 -0.000013580 11 7 0.000005833 0.000004105 0.000011016 12 6 -0.000013337 -0.000006333 0.000013299 13 8 0.000011808 0.000001409 0.000003596 14 35 0.000010557 -0.000000351 0.000020429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020429 RMS 0.000007996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009892 RMS 0.000002579 Search for a saddle point. Step number 28 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 9 10 11 12 14 15 16 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 --- -0.08084 0.01143 0.01542 0.01973 0.02156 Eigenvalues --- 0.02395 0.02556 0.02916 0.03077 0.03323 Eigenvalues --- 0.03708 0.06982 0.12556 0.13788 0.15974 Eigenvalues --- 0.15997 0.16026 0.16722 0.18013 0.22101 Eigenvalues --- 0.22842 0.23188 0.25210 0.26021 0.35229 Eigenvalues --- 0.35267 0.35283 0.35362 0.41315 0.41774 Eigenvalues --- 0.45433 0.45820 0.46058 0.49247 0.75880 Eigenvalues --- 0.93571 Eigenvectors required to have negative eigenvalues: R13 A18 A20 R10 A19 1 -0.59497 0.55566 -0.37124 -0.26920 -0.18464 D19 D22 R12 D14 D23 1 0.10676 0.10208 0.09213 -0.08572 -0.08261 RFO step: Lambda0=2.004813815D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64119 0.00000 0.00000 0.00000 0.00000 2.64120 R2 2.63039 -0.00000 0.00000 -0.00001 -0.00001 2.63039 R3 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R4 2.53912 0.00000 0.00000 0.00000 0.00000 2.53912 R5 2.05597 -0.00000 0.00000 -0.00000 -0.00000 2.05597 R6 2.52621 0.00000 0.00000 0.00000 0.00000 2.52621 R7 2.65045 0.00000 0.00000 -0.00000 -0.00000 2.65045 R8 2.05655 0.00000 0.00000 0.00000 0.00000 2.05655 R9 2.64518 0.00000 0.00000 0.00001 0.00001 2.64519 R10 3.12048 -0.00001 0.00000 -0.00002 -0.00002 3.12046 R11 2.05200 0.00000 0.00000 0.00000 0.00000 2.05200 R12 2.39576 0.00000 0.00000 -0.00000 -0.00000 2.39576 R13 4.80317 0.00000 0.00000 0.00004 0.00004 4.80321 R14 2.29955 0.00000 0.00000 -0.00000 -0.00000 2.29955 A1 2.07019 -0.00000 0.00000 -0.00000 -0.00000 2.07019 A2 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A3 2.11364 0.00000 0.00000 0.00000 0.00000 2.11364 A4 2.16056 0.00000 0.00000 0.00000 0.00000 2.16056 A5 2.09721 -0.00000 0.00000 -0.00000 -0.00000 2.09721 A6 2.02537 0.00000 0.00000 0.00000 0.00000 2.02537 A7 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 A8 2.14980 -0.00000 0.00000 -0.00000 -0.00000 2.14980 A9 2.04028 0.00000 0.00000 0.00001 0.00001 2.04028 A10 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A11 2.07582 -0.00000 0.00000 -0.00000 -0.00000 2.07582 A12 2.07660 0.00000 0.00000 0.00004 0.00004 2.07664 A13 2.09387 -0.00000 0.00000 -0.00006 -0.00006 2.09381 A14 2.06174 0.00000 0.00000 0.00000 0.00000 2.06174 A15 2.11758 -0.00000 0.00000 0.00000 0.00000 2.11758 A16 2.10385 -0.00000 0.00000 -0.00001 -0.00001 2.10384 A17 1.85085 -0.00001 0.00000 -0.00004 -0.00004 1.85080 A18 1.39087 -0.00000 0.00000 -0.00003 -0.00003 1.39084 A19 2.21070 0.00001 0.00000 0.00004 0.00004 2.21075 A20 2.68161 -0.00001 0.00000 -0.00001 -0.00001 2.68160 D1 -0.00113 0.00000 0.00000 -0.00001 -0.00001 -0.00114 D2 3.12946 0.00000 0.00000 0.00002 0.00002 3.12948 D3 -3.13125 -0.00000 0.00000 -0.00004 -0.00004 -3.13129 D4 -0.00066 0.00000 0.00000 -0.00001 -0.00001 -0.00067 D5 0.01885 -0.00000 0.00000 -0.00003 -0.00003 0.01882 D6 -3.12804 -0.00000 0.00000 -0.00004 -0.00004 -3.12808 D7 -3.13432 -0.00000 0.00000 0.00001 0.00001 -3.13431 D8 0.00198 0.00000 0.00000 -0.00001 -0.00001 0.00197 D9 -0.00315 0.00000 0.00000 0.00004 0.00004 -0.00311 D10 -3.13416 0.00000 0.00000 0.00002 0.00002 -3.13414 D11 -0.01105 -0.00000 0.00000 -0.00004 -0.00004 -0.01109 D12 3.13285 0.00000 0.00000 -0.00005 -0.00005 3.13281 D13 0.02904 0.00000 0.00000 0.00001 0.00001 0.02905 D14 -2.82417 0.00000 0.00000 0.00008 0.00008 -2.82409 D15 -3.11493 -0.00000 0.00000 0.00001 0.00001 -3.11492 D16 0.31505 0.00000 0.00000 0.00009 0.00009 0.31513 D17 -0.03188 0.00000 0.00000 0.00003 0.00003 -0.03185 D18 3.11497 -0.00000 0.00000 0.00004 0.00004 3.11501 D19 2.81842 -0.00000 0.00000 -0.00003 -0.00003 2.81839 D20 -0.31792 -0.00000 0.00000 -0.00002 -0.00002 -0.31794 D21 -1.69991 -0.00000 0.00000 0.00001 0.00001 -1.69990 D22 1.44311 -0.00000 0.00000 0.00004 0.00004 1.44315 D23 1.73311 -0.00000 0.00000 0.00008 0.00008 1.73318 D24 -1.40706 0.00000 0.00000 0.00010 0.00010 -1.40696 D25 3.13065 0.00000 0.00000 0.00008 0.00008 3.13074 D26 -0.01351 0.00000 0.00000 0.00004 0.00004 -0.01347 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000224 0.001800 YES RMS Displacement 0.000064 0.001200 YES Predicted change in Energy=-1.137905D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3977 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3919 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3436 -DE/DX = 0.0 ! ! R5 R(2,9) 1.088 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3368 -DE/DX = 0.0 ! ! R7 R(4,5) 1.4026 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0883 -DE/DX = 0.0 ! ! R9 R(5,6) 1.3998 -DE/DX = 0.0 ! ! R10 R(5,12) 1.6513 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0859 -DE/DX = 0.0 ! ! R12 R(11,12) 1.2678 -DE/DX = 0.0 ! ! R13 R(11,14) 2.5417 -DE/DX = 0.0 ! ! R14 R(12,13) 1.2169 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.6134 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.2808 -DE/DX = 0.0 ! ! A3 A(6,1,10) 121.1025 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.7908 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.1613 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.0451 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.3323 -DE/DX = 0.0 ! ! A8 A(3,4,5) 123.1745 -DE/DX = 0.0 ! ! A9 A(3,4,8) 116.8993 -DE/DX = 0.0 ! ! A10 A(5,4,8) 119.926 -DE/DX = 0.0 ! ! A11 A(4,5,6) 118.936 -DE/DX = 0.0 ! ! A12 A(4,5,12) 118.9804 -DE/DX = 0.0 ! ! A13 A(6,5,12) 119.9697 -DE/DX = 0.0 ! ! A14 A(1,6,5) 118.129 -DE/DX = 0.0 ! ! A15 A(1,6,7) 121.3285 -DE/DX = 0.0 ! ! A16 A(5,6,7) 120.5418 -DE/DX = 0.0 ! ! A17 A(12,11,14) 106.0456 -DE/DX = 0.0 ! ! A18 A(5,12,11) 79.6911 -DE/DX = 0.0 ! ! A19 A(5,12,13) 126.6638 -DE/DX = 0.0 ! ! A20 A(11,12,13) 153.645 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.065 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.3046 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -179.4072 -DE/DX = 0.0 ! ! D4 D(10,1,2,9) -0.0376 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.0801 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.2234 -DE/DX = 0.0 ! ! D7 D(10,1,6,5) -179.5833 -DE/DX = 0.0 ! ! D8 D(10,1,6,7) 0.1132 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1806 -DE/DX = 0.0 ! ! D10 D(9,2,3,4) -179.5739 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -0.6328 -DE/DX = 0.0 ! ! D12 D(2,3,4,8) 179.4993 -DE/DX = 0.0 ! ! D13 D(3,4,5,6) 1.6636 -DE/DX = 0.0 ! ! D14 D(3,4,5,12) -161.8132 -DE/DX = 0.0 ! ! D15 D(8,4,5,6) -178.4723 -DE/DX = 0.0 ! ! D16 D(8,4,5,12) 18.0508 -DE/DX = 0.0 ! ! D17 D(4,5,6,1) -1.8266 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 178.4745 -DE/DX = 0.0 ! ! D19 D(12,5,6,1) 161.4835 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -18.2154 -DE/DX = 0.0 ! ! D21 D(4,5,12,11) -97.3976 -DE/DX = 0.0 ! ! D22 D(4,5,12,13) 82.684 -DE/DX = 0.0 ! ! D23 D(6,5,12,11) 99.2997 -DE/DX = 0.0 ! ! D24 D(6,5,12,13) -80.6187 -DE/DX = 0.0 ! ! D25 D(14,11,12,5) 179.3733 -DE/DX = 0.0 ! ! D26 D(14,11,12,13) -0.7741 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000217 -0.002946 0.001042 2 6 0 0.077292 0.010229 1.396489 3 7 0 1.233683 0.014536 2.080688 4 6 0 2.366660 0.001837 1.371273 5 6 0 2.394023 -0.028417 -0.030694 6 6 0 1.182882 -0.010840 -0.732252 7 1 0 1.174145 -0.008561 -1.818084 8 1 0 3.299067 0.013908 1.932363 9 1 0 -0.831546 0.028037 1.994307 10 1 0 -0.966342 0.003889 -0.493512 11 7 0 3.904000 0.768110 -0.849392 12 6 0 3.782779 -0.492648 -0.793975 13 8 0 4.149022 -1.633632 -1.005626 14 35 0 6.114405 1.210422 -2.023640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397660 0.000000 3 N 2.418210 1.343647 0.000000 4 C 2.734897 2.289522 1.336813 0.000000 5 C 2.394586 2.721321 2.409600 1.402560 0.000000 6 C 1.391944 2.398815 2.813514 2.413776 1.399770 7 H 2.165267 3.396605 3.899295 3.405026 2.164085 8 H 3.823030 3.266039 2.070704 1.088279 2.162056 9 H 2.159900 1.087974 2.067078 3.258432 3.808951 10 H 1.085370 2.159008 3.386256 3.819206 3.392241 11 N 4.069481 4.501340 4.035324 2.807480 1.893344 12 C 3.896526 4.333780 3.875412 2.634048 1.651288 13 O 4.570416 5.005140 4.554229 3.391346 2.570453 14 Br 6.554404 7.041625 6.488229 5.199203 4.398613 6 7 8 9 10 6 C 0.000000 7 H 1.085869 0.000000 8 H 3.402797 4.310644 0.000000 9 H 3.390214 4.307953 4.131102 0.000000 10 H 2.162493 2.517207 4.907004 2.491584 0.000000 11 N 2.832837 2.998948 2.944983 5.573125 4.942764 12 C 2.644884 2.843960 2.814871 5.416421 4.784451 13 O 3.392075 3.485805 3.473988 6.047049 5.395432 14 Br 5.242049 5.092577 5.000774 8.110990 7.343977 11 12 13 14 11 N 0.000000 12 C 1.267784 0.000000 13 O 2.419258 1.216871 0.000000 14 Br 2.541730 3.138313 3.603848 0.000000 Stoichiometry C6H4BrN2O(1-) Framework group C1[X(C6H4BrN2O)] Deg. of freedom 36 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 3.423701 1.036917 -0.582795 2 6 0 4.011639 -0.217547 -0.398126 3 7 0 3.335998 -1.307905 0.001893 4 6 0 2.027352 -1.167501 0.235994 5 6 0 1.349102 0.052107 0.095608 6 6 0 2.059697 1.175703 -0.342508 7 1 0 1.555403 2.126906 -0.483971 8 1 0 1.485409 -2.056932 0.551524 9 1 0 5.073511 -0.357089 -0.589554 10 1 0 4.022531 1.878099 -0.917226 11 7 0 -0.486883 -0.065189 -0.351775 12 6 0 -0.121306 0.238264 0.823617 13 8 0 -0.324143 0.538983 1.985167 14 35 0 -3.028247 -0.085682 -0.313819 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8195921 0.3448201 0.3429527 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.81729 -61.77948 -56.29929 -56.29783 -56.29780 Alpha occ. eigenvalues -- -19.13315 -14.35905 -14.34513 -10.28831 -10.23862 Alpha occ. eigenvalues -- -10.23758 -10.23499 -10.22044 -10.20861 -8.49014 Alpha occ. eigenvalues -- -6.43873 -6.43433 -6.43430 -2.55529 -2.55413 Alpha occ. eigenvalues -- -2.55411 -2.55062 -2.55062 -1.03641 -0.95396 Alpha occ. eigenvalues -- -0.90957 -0.80857 -0.76373 -0.66119 -0.64080 Alpha occ. eigenvalues -- -0.63139 -0.53627 -0.50036 -0.49544 -0.46459 Alpha occ. eigenvalues -- -0.44295 -0.41526 -0.41018 -0.40131 -0.39087 Alpha occ. eigenvalues -- -0.38199 -0.31817 -0.28990 -0.27570 -0.25834 Alpha occ. eigenvalues -- -0.25205 -0.22466 -0.22084 -0.21664 Alpha virt. eigenvalues -- -0.07390 -0.03263 0.01491 0.07183 0.09867 Alpha virt. eigenvalues -- 0.13207 0.15315 0.15977 0.18154 0.21377 Alpha virt. eigenvalues -- 0.21519 0.24067 0.28263 0.30222 0.32291 Alpha virt. eigenvalues -- 0.34093 0.38041 0.40974 0.44576 0.47125 Alpha virt. eigenvalues -- 0.50658 0.50739 0.51587 0.53278 0.53312 Alpha virt. eigenvalues -- 0.54117 0.54391 0.55364 0.56510 0.57142 Alpha virt. eigenvalues -- 0.58443 0.58803 0.59447 0.60621 0.61973 Alpha virt. eigenvalues -- 0.64332 0.64965 0.67283 0.69151 0.70189 Alpha virt. eigenvalues -- 0.73358 0.79906 0.80900 0.82251 0.82697 Alpha virt. eigenvalues -- 0.84120 0.84981 0.85354 0.86386 0.89046 Alpha virt. eigenvalues -- 0.90211 0.95563 0.98064 0.98588 1.02909 Alpha virt. eigenvalues -- 1.05399 1.07759 1.10434 1.12948 1.18432 Alpha virt. eigenvalues -- 1.22344 1.24539 1.31395 1.34312 1.40007 Alpha virt. eigenvalues -- 1.41654 1.41890 1.46297 1.47052 1.49381 Alpha virt. eigenvalues -- 1.50408 1.54567 1.56600 1.60338 1.66119 Alpha virt. eigenvalues -- 1.69139 1.71228 1.78730 1.79358 1.80324 Alpha virt. eigenvalues -- 1.85354 1.87912 1.90691 1.92241 1.94428 Alpha virt. eigenvalues -- 1.98039 2.04035 2.09861 2.12972 2.15308 Alpha virt. eigenvalues -- 2.17010 2.18569 2.23866 2.26427 2.31170 Alpha virt. eigenvalues -- 2.34587 2.39574 2.43979 2.50166 2.54509 Alpha virt. eigenvalues -- 2.61391 2.65854 2.67239 2.67954 2.72954 Alpha virt. eigenvalues -- 2.75243 2.78858 2.85864 2.89676 2.95671 Alpha virt. eigenvalues -- 3.04482 3.13930 3.34943 3.80258 4.05044 Alpha virt. eigenvalues -- 4.06500 4.10783 4.20915 4.27694 4.40158 Alpha virt. eigenvalues -- 4.54566 4.62733 8.65619 72.22468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.939017 0.509619 -0.027216 -0.033737 -0.021686 0.515492 2 C 0.509619 4.789753 0.455567 -0.080811 -0.033100 -0.034406 3 N -0.027216 0.455567 6.726560 0.449368 -0.020331 -0.048683 4 C -0.033737 -0.080811 0.449368 4.850524 0.468079 -0.048420 5 C -0.021686 -0.033100 -0.020331 0.468079 5.133197 0.504045 6 C 0.515492 -0.034406 -0.048683 -0.048420 0.504045 4.925540 7 H -0.039526 0.004330 -0.000290 0.004646 -0.043490 0.365731 8 H 0.000220 0.004609 -0.048021 0.376218 -0.059091 0.003775 9 H -0.054993 0.378486 -0.051797 0.004769 0.000511 0.003628 10 H 0.355854 -0.034985 0.004607 0.000198 0.005324 -0.039323 11 N 0.000963 0.000046 0.000761 -0.011456 -0.086968 -0.014618 12 C 0.002646 0.000098 0.002200 -0.021957 0.216238 -0.030046 13 O -0.000017 0.000009 -0.000015 -0.001048 -0.053826 -0.000715 14 Br 0.000003 -0.000000 0.000002 0.000070 0.007867 -0.000003 7 8 9 10 11 12 1 C -0.039526 0.000220 -0.054993 0.355854 0.000963 0.002646 2 C 0.004330 0.004609 0.378486 -0.034985 0.000046 0.000098 3 N -0.000290 -0.048021 -0.051797 0.004607 0.000761 0.002200 4 C 0.004646 0.376218 0.004769 0.000198 -0.011456 -0.021957 5 C -0.043490 -0.059091 0.000511 0.005324 -0.086968 0.216238 6 C 0.365731 0.003775 0.003628 -0.039323 -0.014618 -0.030046 7 H 0.532384 -0.000150 -0.000151 -0.005242 0.001126 -0.001731 8 H -0.000150 0.548007 -0.000166 0.000022 0.002683 0.000976 9 H -0.000151 -0.000166 0.553413 -0.002039 0.000002 0.000006 10 H -0.005242 0.000022 -0.002039 0.543616 -0.000010 -0.000042 11 N 0.001126 0.002683 0.000002 -0.000010 7.289587 0.249837 12 C -0.001731 0.000976 0.000006 -0.000042 0.249837 4.450180 13 O 0.000045 -0.000045 -0.000000 0.000001 -0.061190 0.575096 14 Br -0.000058 -0.000047 0.000000 -0.000000 0.017019 0.005774 13 14 1 C -0.000017 0.000003 2 C 0.000009 -0.000000 3 N -0.000015 0.000002 4 C -0.001048 0.000070 5 C -0.053826 0.007867 6 C -0.000715 -0.000003 7 H 0.000045 -0.000058 8 H -0.000045 -0.000047 9 H -0.000000 0.000000 10 H 0.000001 -0.000000 11 N -0.061190 0.017019 12 C 0.575096 0.005774 13 O 8.080709 -0.002070 14 Br -0.002070 35.667413 Mulliken charges: 1 1 C -0.146639 2 C 0.040784 3 N -0.442712 4 C 0.043557 5 C -0.016770 6 C -0.101999 7 H 0.182376 8 H 0.171009 9 H 0.168331 10 H 0.172020 11 N -0.387780 12 C 0.550727 13 O -0.536933 14 Br -0.695969 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025381 2 C 0.209115 3 N -0.442712 4 C 0.214566 5 C -0.016770 6 C 0.080377 11 N -0.387780 12 C 0.550727 13 O -0.536933 14 Br -0.695969 Electronic spatial extent (au): = 2943.2106 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 12.0346 Y= 2.1323 Z= -1.6973 Tot= 12.3393 Quadrupole moment (field-independent basis, Debye-Ang): XX= -98.7908 YY= -70.1851 ZZ= -80.7066 XY= 8.7505 XZ= -5.5738 YZ= -4.1718 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5633 YY= 13.0424 ZZ= 2.5209 XY= 8.7505 XZ= -5.5738 YZ= -4.1718 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 44.3703 YYY= 10.8701 ZZZ= -17.7386 XYY= -28.7977 XXY= 37.2429 XXZ= -6.3557 XZZ= -22.4634 YZZ= -5.0683 YYZ= -3.2005 XYZ= -2.9948 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3001.3706 YYYY= -300.8548 ZZZZ= -309.0790 XXXY= 124.8810 XXXZ= -79.9441 YYYX= 48.2947 YYYZ= -7.2011 ZZZX= 27.7083 ZZZY= -6.5075 XXYY= -570.9222 XXZZ= -542.9628 YYZZ= -98.5334 XXYZ= -11.5510 YYXZ= -1.4762 ZZXY= 4.6583 N-N= 6.457281895655D+02 E-N=-8.412301447840D+03 KE= 2.968069889016D+03 B after Tr= -0.003411 -0.032338 0.050782 Rot= 0.999905 0.011183 -0.007481 -0.003059 Ang= 1.58 deg. Final structure in terms of initial Z-matrix: C C,1,B1 N,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,4,B7,5,A6,6,D5,0 H,2,B8,1,A7,6,D6,0 H,1,B9,2,A8,3,D7,0 N,5,B10,6,A9,1,D8,0 C,11,B11,5,A10,6,D9,0 O,12,B12,11,A11,5,D10,0 Br,5,B13,6,A12,1,D11,0 Variables: B1=1.39766003 B2=1.34364656 B3=1.3368131 B4=1.40256031 B5=1.39194375 B6=1.0858691 B7=1.08827855 B8=1.08797431 B9=1.0853698 B10=1.89334383 B11=1.26778411 B12=1.21687065 B13=4.39861316 A1=123.79080182 A2=117.332333 A3=123.17454599 A4=118.6133974 A5=121.32853854 A6=119.9260148 A7=120.16130017 A8=120.2807707 A9=117.90733642 A10=59.10114631 A11=153.64497854 A12=120.07997432 D1=-0.18057767 D2=-0.63283644 D3=-0.06499426 D4=-179.22344518 D5=-178.47230466 D6=179.30463564 D7=-179.40722775 D8=-151.1510042 D9=-104.66828361 D10=179.85257162 D11=-160.57887095 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FTS\RB3LYP\6-31G(d)\C6H4Br1N2O1(1-)\BESSELMAN\31- Dec-2020\0\\#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) SCRF=(PCM ,Solvent=Water) Geom=Connectivity FREQ\\C6H4ON2Br(-1) Hofmann Rearrang ement TS of N-bromonicotinamide in water\\-1,1\C,-0.0002171054,-0.0029 460453,0.0010424952\C,0.0772920019,0.0102293108,1.3964894914\N,1.23368 26246,0.014535864,2.0806884915\C,2.3666602327,0.0018373994,1.371273417 9\C,2.3940234496,-0.0284165059,-0.0306935457\C,1.1828820745,-0.0108398 368,-0.7322524158\H,1.1741451011,-0.0085611262,-1.81808398\H,3.2990673 221,0.0139076759,1.9323630095\H,-0.8315455851,0.0280372439,1.994306534 6\H,-0.9663418161,0.0038891932,-0.493511783\N,3.9039998954,0.76810998, -0.8493922423\C,3.7827786495,-0.4926480926,-0.7939753479\O,4.149022389 7,-1.6336317491,-1.0056259949\Br,6.114405139,1.210421895,-2.0236404087 \\Version=ES64L-G16RevC.01\State=1-A\HF=-2987.5620805\RMSD=5.107e-09\R MSF=7.996e-06\Dipole=-4.622939,-0.4456808,1.4133217\Quadrupole=0.75694 36,-0.4519649,-0.3049786,-3.7643027,12.7843271,2.6051237\PG=C01 [X(C6H 4Br1N2O1)]\\@ The archive entry for this job was punched. IT IS A SIMPLE TASK TO MAKE THINGS COMPLEX, BUT A COMPLEX TASK TO MAKE THEM SIMPLE. Job cpu time: 0 days 2 hours 17 minutes 44.1 seconds. Elapsed time: 0 days 0 hours 11 minutes 46.3 seconds. File lengths (MBytes): RWF= 106 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 31 09:20:34 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 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=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556598/Gau-21808.chk" ---------------------------------------------------------------------- C6H4ON2Br(-1) Hofmann Rearrangement TS of N-bromonicotinamide in water ---------------------------------------------------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0002171054,-0.0029460453,0.0010424952 C,0,0.0772920019,0.0102293108,1.3964894914 N,0,1.2336826246,0.014535864,2.0806884915 C,0,2.3666602327,0.0018373994,1.3712734179 C,0,2.3940234496,-0.0284165059,-0.0306935457 C,0,1.1828820745,-0.0108398368,-0.7322524158 H,0,1.1741451011,-0.0085611262,-1.81808398 H,0,3.2990673221,0.0139076759,1.9323630095 H,0,-0.8315455851,0.0280372439,1.9943065346 H,0,-0.9663418161,0.0038891932,-0.493511783 N,0,3.9039998954,0.76810998,-0.8493922423 C,0,3.7827786495,-0.4926480926,-0.7939753479 O,0,4.1490223897,-1.6336317491,-1.0056259949 Br,0,6.114405139,1.210421895,-2.0236404087 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3977 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3919 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0854 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3436 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.088 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3368 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.4026 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.0883 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.3998 calculate D2E/DX2 analytically ! ! R10 R(5,12) 1.6513 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0859 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.2678 calculate D2E/DX2 analytically ! ! R13 R(11,14) 2.5417 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.2169 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.6134 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 120.2808 calculate D2E/DX2 analytically ! ! A3 A(6,1,10) 121.1025 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 123.7908 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.1613 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.0451 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.3323 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 123.1745 calculate D2E/DX2 analytically ! ! A9 A(3,4,8) 116.8993 calculate D2E/DX2 analytically ! ! A10 A(5,4,8) 119.926 calculate D2E/DX2 analytically ! ! A11 A(4,5,6) 118.936 calculate D2E/DX2 analytically ! ! A12 A(4,5,12) 118.9804 calculate D2E/DX2 analytically ! ! A13 A(6,5,12) 119.9697 calculate D2E/DX2 analytically ! ! A14 A(1,6,5) 118.129 calculate D2E/DX2 analytically ! ! A15 A(1,6,7) 121.3285 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 120.5418 calculate D2E/DX2 analytically ! ! A17 A(12,11,14) 106.0456 calculate D2E/DX2 analytically ! ! A18 A(5,12,11) 79.6911 calculate D2E/DX2 analytically ! ! A19 A(5,12,13) 126.6638 calculate D2E/DX2 analytically ! ! A20 A(11,12,13) 153.645 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.065 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.3046 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) -179.4072 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,9) -0.0376 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.0801 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) -179.2234 calculate D2E/DX2 analytically ! ! D7 D(10,1,6,5) -179.5833 calculate D2E/DX2 analytically ! ! D8 D(10,1,6,7) 0.1132 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1806 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,4) -179.5739 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -0.6328 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,8) 179.4993 calculate D2E/DX2 analytically ! ! D13 D(3,4,5,6) 1.6636 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,12) -161.8132 calculate D2E/DX2 analytically ! ! D15 D(8,4,5,6) -178.4723 calculate D2E/DX2 analytically ! ! D16 D(8,4,5,12) 18.0508 calculate D2E/DX2 analytically ! ! D17 D(4,5,6,1) -1.8266 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 178.4745 calculate D2E/DX2 analytically ! ! D19 D(12,5,6,1) 161.4835 calculate D2E/DX2 analytically ! ! D20 D(12,5,6,7) -18.2154 calculate D2E/DX2 analytically ! ! D21 D(4,5,12,11) -97.3976 calculate D2E/DX2 analytically ! ! D22 D(4,5,12,13) 82.684 calculate D2E/DX2 analytically ! ! D23 D(6,5,12,11) 99.2997 calculate D2E/DX2 analytically ! ! D24 D(6,5,12,13) -80.6187 calculate D2E/DX2 analytically ! ! D25 D(14,11,12,5) 179.3733 calculate D2E/DX2 analytically ! ! D26 D(14,11,12,13) -0.7741 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 -0.000217 -0.002946 0.001042 2 6 0 0.077292 0.010229 1.396489 3 7 0 1.233683 0.014536 2.080688 4 6 0 2.366660 0.001837 1.371273 5 6 0 2.394023 -0.028417 -0.030694 6 6 0 1.182882 -0.010840 -0.732252 7 1 0 1.174145 -0.008561 -1.818084 8 1 0 3.299067 0.013908 1.932363 9 1 0 -0.831546 0.028037 1.994307 10 1 0 -0.966342 0.003889 -0.493512 11 7 0 3.904000 0.768110 -0.849392 12 6 0 3.782779 -0.492648 -0.793975 13 8 0 4.149022 -1.633632 -1.005626 14 35 0 6.114405 1.210422 -2.023640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397660 0.000000 3 N 2.418210 1.343647 0.000000 4 C 2.734897 2.289522 1.336813 0.000000 5 C 2.394586 2.721321 2.409600 1.402560 0.000000 6 C 1.391944 2.398815 2.813514 2.413776 1.399770 7 H 2.165267 3.396605 3.899295 3.405026 2.164085 8 H 3.823030 3.266039 2.070704 1.088279 2.162056 9 H 2.159900 1.087974 2.067078 3.258432 3.808951 10 H 1.085370 2.159008 3.386256 3.819206 3.392241 11 N 4.069481 4.501340 4.035324 2.807480 1.893344 12 C 3.896526 4.333780 3.875412 2.634048 1.651288 13 O 4.570416 5.005140 4.554229 3.391346 2.570453 14 Br 6.554404 7.041625 6.488229 5.199203 4.398613 6 7 8 9 10 6 C 0.000000 7 H 1.085869 0.000000 8 H 3.402797 4.310644 0.000000 9 H 3.390214 4.307953 4.131102 0.000000 10 H 2.162493 2.517207 4.907004 2.491584 0.000000 11 N 2.832837 2.998948 2.944983 5.573125 4.942764 12 C 2.644884 2.843960 2.814871 5.416421 4.784451 13 O 3.392075 3.485805 3.473988 6.047049 5.395432 14 Br 5.242049 5.092577 5.000774 8.110990 7.343977 11 12 13 14 11 N 0.000000 12 C 1.267784 0.000000 13 O 2.419258 1.216871 0.000000 14 Br 2.541730 3.138313 3.603848 0.000000 Stoichiometry C6H4BrN2O(1-) Framework group C1[X(C6H4BrN2O)] Deg. of freedom 36 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 3.423701 1.036917 -0.582795 2 6 0 4.011639 -0.217547 -0.398126 3 7 0 3.335998 -1.307905 0.001893 4 6 0 2.027352 -1.167501 0.235994 5 6 0 1.349102 0.052107 0.095608 6 6 0 2.059697 1.175703 -0.342508 7 1 0 1.555403 2.126906 -0.483971 8 1 0 1.485409 -2.056932 0.551524 9 1 0 5.073511 -0.357089 -0.589554 10 1 0 4.022531 1.878099 -0.917226 11 7 0 -0.486883 -0.065189 -0.351775 12 6 0 -0.121306 0.238264 0.823617 13 8 0 -0.324143 0.538983 1.985167 14 35 0 -3.028247 -0.085682 -0.313819 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8195921 0.3448201 0.3429527 Standard basis: 6-31G(d) (6D, 7F) There are 173 symmetry adapted cartesian basis functions of A symmetry. There are 173 symmetry adapted basis functions of A symmetry. 173 basis functions, 351 primitive gaussians, 173 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 645.7281895655 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 3.423701 1.036917 -0.582795 2 C 2 1.9255 1.100 4.011639 -0.217547 -0.398126 3 N 3 1.8300 1.100 3.335998 -1.307905 0.001893 4 C 4 1.9255 1.100 2.027352 -1.167501 0.235994 5 C 5 1.9255 1.100 1.349102 0.052107 0.095608 6 C 6 1.9255 1.100 2.059697 1.175703 -0.342508 7 H 7 1.4430 1.100 1.555403 2.126906 -0.483971 8 H 8 1.4430 1.100 1.485409 -2.056932 0.551524 9 H 9 1.4430 1.100 5.073511 -0.357089 -0.589554 10 H 10 1.4430 1.100 4.022531 1.878099 -0.917226 11 N 11 1.8300 1.100 -0.486883 -0.065189 -0.351775 12 C 12 1.9255 1.100 -0.121306 0.238264 0.823617 13 O 13 1.7500 1.100 -0.324143 0.538983 1.985167 14 Br 14 2.0945 1.100 -3.028247 -0.085682 -0.313819 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 173 RedAO= T EigKep= 7.63D-04 NBF= 173 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 173 Initial guess from the checkpoint file: "/scratch/webmo-13362/556598/Gau-21808.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= 7479723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1564. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1565 1417. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1564. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1579 1423. Error on total polarization charges = 0.00977 SCF Done: E(RB3LYP) = -2987.56208053 A.U. after 1 cycles NFock= 1 Conv=0.40D-08 -V/T= 2.0066 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 173 NBasis= 173 NAE= 49 NBE= 49 NFC= 0 NFV= 0 NROrb= 173 NOA= 49 NOB= 49 NVA= 124 NVB= 124 **** Warning!!: The largest alpha MO coefficient is 0.19614513D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=125262873. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.35D-14 2.22D-09 XBig12= 4.71D+02 1.78D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.35D-14 2.22D-09 XBig12= 3.60D+01 1.91D+00. 42 vectors produced by pass 2 Test12= 1.35D-14 2.22D-09 XBig12= 8.60D-01 1.65D-01. 42 vectors produced by pass 3 Test12= 1.35D-14 2.22D-09 XBig12= 7.08D-03 1.48D-02. 42 vectors produced by pass 4 Test12= 1.35D-14 2.22D-09 XBig12= 2.26D-05 1.15D-03. 39 vectors produced by pass 5 Test12= 1.35D-14 2.22D-09 XBig12= 4.90D-08 4.48D-05. 10 vectors produced by pass 6 Test12= 1.35D-14 2.22D-09 XBig12= 6.02D-11 1.16D-06. 3 vectors produced by pass 7 Test12= 1.35D-14 2.22D-09 XBig12= 5.03D-14 2.82D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 262 with 45 vectors. Isotropic polarizability for W= 0.000000 166.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.81729 -61.77948 -56.29929 -56.29783 -56.29780 Alpha occ. eigenvalues -- -19.13315 -14.35905 -14.34513 -10.28831 -10.23862 Alpha occ. eigenvalues -- -10.23758 -10.23499 -10.22044 -10.20861 -8.49014 Alpha occ. eigenvalues -- -6.43873 -6.43433 -6.43430 -2.55529 -2.55413 Alpha occ. eigenvalues -- -2.55411 -2.55062 -2.55062 -1.03641 -0.95396 Alpha occ. eigenvalues -- -0.90957 -0.80857 -0.76373 -0.66119 -0.64080 Alpha occ. eigenvalues -- -0.63139 -0.53627 -0.50036 -0.49544 -0.46459 Alpha occ. eigenvalues -- -0.44295 -0.41526 -0.41018 -0.40131 -0.39087 Alpha occ. eigenvalues -- -0.38199 -0.31817 -0.28990 -0.27570 -0.25834 Alpha occ. eigenvalues -- -0.25205 -0.22466 -0.22084 -0.21664 Alpha virt. eigenvalues -- -0.07390 -0.03263 0.01491 0.07183 0.09867 Alpha virt. eigenvalues -- 0.13207 0.15315 0.15977 0.18154 0.21377 Alpha virt. eigenvalues -- 0.21519 0.24067 0.28263 0.30222 0.32291 Alpha virt. eigenvalues -- 0.34093 0.38041 0.40974 0.44576 0.47125 Alpha virt. eigenvalues -- 0.50658 0.50739 0.51587 0.53278 0.53312 Alpha virt. eigenvalues -- 0.54117 0.54391 0.55364 0.56510 0.57142 Alpha virt. eigenvalues -- 0.58443 0.58803 0.59447 0.60621 0.61973 Alpha virt. eigenvalues -- 0.64332 0.64965 0.67283 0.69151 0.70189 Alpha virt. eigenvalues -- 0.73358 0.79906 0.80900 0.82251 0.82697 Alpha virt. eigenvalues -- 0.84120 0.84981 0.85354 0.86386 0.89046 Alpha virt. eigenvalues -- 0.90211 0.95563 0.98064 0.98588 1.02909 Alpha virt. eigenvalues -- 1.05399 1.07759 1.10434 1.12948 1.18432 Alpha virt. eigenvalues -- 1.22344 1.24539 1.31395 1.34312 1.40007 Alpha virt. eigenvalues -- 1.41654 1.41890 1.46297 1.47052 1.49381 Alpha virt. eigenvalues -- 1.50408 1.54567 1.56600 1.60338 1.66119 Alpha virt. eigenvalues -- 1.69139 1.71228 1.78730 1.79358 1.80324 Alpha virt. eigenvalues -- 1.85354 1.87912 1.90691 1.92241 1.94428 Alpha virt. eigenvalues -- 1.98039 2.04035 2.09861 2.12972 2.15308 Alpha virt. eigenvalues -- 2.17010 2.18569 2.23866 2.26427 2.31170 Alpha virt. eigenvalues -- 2.34587 2.39574 2.43979 2.50166 2.54509 Alpha virt. eigenvalues -- 2.61391 2.65854 2.67239 2.67954 2.72954 Alpha virt. eigenvalues -- 2.75243 2.78858 2.85864 2.89676 2.95671 Alpha virt. eigenvalues -- 3.04482 3.13930 3.34943 3.80258 4.05044 Alpha virt. eigenvalues -- 4.06500 4.10783 4.20915 4.27694 4.40158 Alpha virt. eigenvalues -- 4.54566 4.62733 8.65619 72.22468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.939017 0.509619 -0.027216 -0.033737 -0.021686 0.515492 2 C 0.509619 4.789753 0.455567 -0.080811 -0.033100 -0.034406 3 N -0.027216 0.455567 6.726560 0.449368 -0.020331 -0.048683 4 C -0.033737 -0.080811 0.449368 4.850524 0.468079 -0.048420 5 C -0.021686 -0.033100 -0.020331 0.468079 5.133198 0.504045 6 C 0.515492 -0.034406 -0.048683 -0.048420 0.504045 4.925541 7 H -0.039526 0.004330 -0.000290 0.004646 -0.043490 0.365731 8 H 0.000220 0.004609 -0.048021 0.376218 -0.059091 0.003775 9 H -0.054993 0.378486 -0.051797 0.004769 0.000511 0.003628 10 H 0.355854 -0.034985 0.004607 0.000198 0.005324 -0.039323 11 N 0.000963 0.000046 0.000761 -0.011456 -0.086969 -0.014618 12 C 0.002646 0.000098 0.002200 -0.021957 0.216238 -0.030046 13 O -0.000017 0.000009 -0.000015 -0.001048 -0.053826 -0.000715 14 Br 0.000003 -0.000000 0.000002 0.000070 0.007867 -0.000003 7 8 9 10 11 12 1 C -0.039526 0.000220 -0.054993 0.355854 0.000963 0.002646 2 C 0.004330 0.004609 0.378486 -0.034985 0.000046 0.000098 3 N -0.000290 -0.048021 -0.051797 0.004607 0.000761 0.002200 4 C 0.004646 0.376218 0.004769 0.000198 -0.011456 -0.021957 5 C -0.043490 -0.059091 0.000511 0.005324 -0.086969 0.216238 6 C 0.365731 0.003775 0.003628 -0.039323 -0.014618 -0.030046 7 H 0.532384 -0.000150 -0.000151 -0.005242 0.001126 -0.001731 8 H -0.000150 0.548007 -0.000166 0.000022 0.002683 0.000976 9 H -0.000151 -0.000166 0.553413 -0.002039 0.000002 0.000006 10 H -0.005242 0.000022 -0.002039 0.543615 -0.000010 -0.000042 11 N 0.001126 0.002683 0.000002 -0.000010 7.289587 0.249837 12 C -0.001731 0.000976 0.000006 -0.000042 0.249837 4.450180 13 O 0.000045 -0.000045 -0.000000 0.000001 -0.061190 0.575095 14 Br -0.000058 -0.000047 0.000000 -0.000000 0.017019 0.005774 13 14 1 C -0.000017 0.000003 2 C 0.000009 -0.000000 3 N -0.000015 0.000002 4 C -0.001048 0.000070 5 C -0.053826 0.007867 6 C -0.000715 -0.000003 7 H 0.000045 -0.000058 8 H -0.000045 -0.000047 9 H -0.000000 0.000000 10 H 0.000001 -0.000000 11 N -0.061190 0.017019 12 C 0.575095 0.005774 13 O 8.080709 -0.002070 14 Br -0.002070 35.667412 Mulliken charges: 1 1 C -0.146640 2 C 0.040784 3 N -0.442712 4 C 0.043556 5 C -0.016771 6 C -0.102000 7 H 0.182376 8 H 0.171009 9 H 0.168331 10 H 0.172020 11 N -0.387780 12 C 0.550727 13 O -0.536934 14 Br -0.695969 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025380 2 C 0.209116 3 N -0.442712 4 C 0.214565 5 C -0.016771 6 C 0.080377 11 N -0.387780 12 C 0.550727 13 O -0.536934 14 Br -0.695969 APT charges: 1 1 C -0.124699 2 C 0.254309 3 N -0.553973 4 C 0.188295 5 C -0.253758 6 C 0.045206 7 H 0.058218 8 H 0.020787 9 H -0.006836 10 H 0.026548 11 N 0.772368 12 C 0.736092 13 O -0.879251 14 Br -1.283306 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.098151 2 C 0.247472 3 N -0.553973 4 C 0.209083 5 C -0.253758 6 C 0.103424 11 N 0.772368 12 C 0.736092 13 O -0.879251 14 Br -1.283306 Electronic spatial extent (au): = 2943.2106 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 12.0346 Y= 2.1323 Z= -1.6973 Tot= 12.3393 Quadrupole moment (field-independent basis, Debye-Ang): XX= -98.7908 YY= -70.1851 ZZ= -80.7066 XY= 8.7505 XZ= -5.5738 YZ= -4.1718 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5633 YY= 13.0424 ZZ= 2.5209 XY= 8.7505 XZ= -5.5738 YZ= -4.1718 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 44.3703 YYY= 10.8701 ZZZ= -17.7386 XYY= -28.7977 XXY= 37.2428 XXZ= -6.3557 XZZ= -22.4634 YZZ= -5.0683 YYZ= -3.2005 XYZ= -2.9948 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3001.3701 YYYY= -300.8547 ZZZZ= -309.0790 XXXY= 124.8808 XXXZ= -79.9440 YYYX= 48.2947 YYYZ= -7.2011 ZZZX= 27.7083 ZZZY= -6.5075 XXYY= -570.9222 XXZZ= -542.9628 YYZZ= -98.5334 XXYZ= -11.5510 YYXZ= -1.4762 ZZXY= 4.6584 N-N= 6.457281895655D+02 E-N=-8.412301442124D+03 KE= 2.968069887640D+03 Exact polarizability: 313.647 3.330 106.002 -5.768 -6.538 81.255 Approx polarizability: 362.320 0.019 140.829 -2.733 -4.898 118.608 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 --- -466.8744 -21.2275 -9.0928 -0.0113 0.0026 0.0125 Low frequencies --- 27.3865 51.3355 69.7750 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 172.0211735 7.2958832 32.9104190 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 -- -466.8743 49.8945 69.7211 Red. masses -- 13.0671 6.8274 8.2006 Frc consts -- 1.6781 0.0100 0.0235 IR Inten -- 1087.3454 1.0838 3.4562 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.04 0.15 -0.06 0.15 -0.11 -0.04 -0.18 2 6 -0.00 0.01 0.02 -0.02 -0.16 0.02 -0.13 -0.06 -0.28 3 7 0.00 0.01 0.04 -0.18 -0.11 -0.13 -0.09 -0.03 -0.12 4 6 -0.02 -0.04 -0.09 -0.17 0.04 -0.15 -0.04 0.03 0.12 5 6 -0.06 -0.10 -0.38 -0.00 0.15 -0.02 -0.03 0.05 0.20 6 6 -0.02 -0.01 -0.10 0.16 0.10 0.13 -0.06 0.01 0.07 7 1 -0.05 -0.04 -0.16 0.30 0.19 0.23 -0.05 0.03 0.13 8 1 -0.03 -0.04 -0.11 -0.30 0.08 -0.27 -0.01 0.05 0.24 9 1 -0.00 0.01 0.02 -0.04 -0.28 0.03 -0.17 -0.11 -0.50 10 1 0.02 0.03 0.12 0.27 -0.10 0.26 -0.14 -0.07 -0.32 11 7 0.77 0.03 0.08 0.00 0.29 -0.06 0.01 0.07 0.27 12 6 -0.24 0.06 0.23 0.00 0.21 -0.04 0.00 0.06 0.28 13 8 -0.03 0.04 0.15 -0.00 0.15 -0.02 0.00 0.05 0.28 14 35 -0.08 -0.00 -0.01 0.01 -0.10 0.02 0.07 -0.02 -0.11 4 5 6 A A A Frequencies -- 95.0283 139.7556 169.3951 Red. masses -- 8.1466 19.1684 7.0977 Frc consts -- 0.0433 0.2206 0.1200 IR Inten -- 1.9455 0.7462 14.4074 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 0.19 -0.20 0.00 -0.01 -0.11 0.02 0.06 2 6 -0.00 0.05 -0.05 -0.20 0.01 0.03 -0.07 0.06 0.24 3 7 0.04 -0.04 -0.23 -0.19 -0.00 0.01 -0.10 0.01 0.05 4 6 0.04 -0.12 -0.15 -0.20 -0.01 -0.05 -0.14 -0.05 -0.18 5 6 -0.00 -0.12 0.05 -0.20 -0.02 -0.09 -0.14 -0.05 -0.21 6 6 -0.05 -0.03 0.22 -0.21 -0.01 -0.07 -0.15 -0.04 -0.17 7 1 -0.08 -0.02 0.39 -0.23 -0.03 -0.11 -0.17 -0.06 -0.23 8 1 0.08 -0.19 -0.30 -0.21 -0.02 -0.07 -0.17 -0.07 -0.30 9 1 -0.00 0.12 -0.09 -0.19 0.03 0.07 -0.01 0.14 0.52 10 1 -0.08 0.15 0.34 -0.20 0.00 -0.01 -0.08 0.04 0.16 11 7 0.01 -0.37 0.10 0.10 -0.04 -0.17 -0.17 0.01 0.13 12 6 -0.01 -0.02 0.02 -0.28 -0.03 -0.09 0.04 0.01 0.07 13 8 -0.02 0.42 -0.10 -0.53 -0.06 -0.14 0.35 0.04 0.11 14 35 0.01 0.01 -0.01 0.33 0.03 0.10 0.07 -0.01 -0.03 7 8 9 A A A Frequencies -- 291.3522 304.5701 398.7182 Red. masses -- 6.8930 6.0046 3.0905 Frc consts -- 0.3447 0.3282 0.2895 IR Inten -- 10.0026 19.9222 4.8432 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.00 -0.15 0.05 0.10 0.07 0.05 0.24 2 6 0.04 0.09 -0.01 -0.20 -0.02 -0.13 0.02 -0.02 -0.07 3 7 0.18 -0.01 -0.02 -0.10 -0.00 0.08 -0.01 -0.03 -0.15 4 6 0.14 -0.23 -0.00 -0.07 -0.00 0.21 0.05 0.05 0.18 5 6 -0.01 -0.27 0.06 -0.05 -0.03 0.01 -0.02 -0.02 -0.09 6 6 -0.12 -0.22 0.07 -0.11 0.05 0.18 -0.02 -0.06 -0.18 7 1 -0.27 -0.29 0.11 -0.16 0.04 0.31 -0.05 -0.11 -0.40 8 1 0.30 -0.33 -0.03 -0.04 0.06 0.42 0.14 0.11 0.53 9 1 0.06 0.23 -0.01 -0.26 -0.06 -0.43 -0.01 -0.06 -0.23 10 1 -0.27 0.10 -0.01 -0.13 0.05 0.14 0.12 0.12 0.50 11 7 -0.04 0.43 -0.09 0.17 0.01 -0.17 -0.07 0.01 0.02 12 6 -0.03 0.12 -0.01 0.12 -0.03 -0.15 -0.06 0.03 0.01 13 8 -0.03 0.10 -0.01 0.28 -0.02 -0.13 -0.01 -0.01 0.02 14 35 0.00 -0.01 0.00 0.01 -0.00 0.00 0.01 -0.00 -0.00 10 11 12 A A A Frequencies -- 435.9701 616.7171 636.1920 Red. masses -- 5.1734 7.7810 8.0368 Frc consts -- 0.5794 1.7436 1.9165 IR Inten -- 8.1639 5.3763 33.4153 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.01 0.22 0.09 -0.11 0.13 0.19 -0.00 2 6 -0.05 0.05 0.20 0.12 0.12 0.01 -0.13 0.06 -0.10 3 7 -0.09 -0.08 -0.22 -0.23 0.31 -0.10 -0.13 0.13 0.13 4 6 -0.02 -0.02 0.03 -0.20 -0.07 0.10 -0.14 -0.18 -0.02 5 6 0.09 0.07 0.32 -0.09 -0.10 0.17 0.03 -0.14 -0.16 6 6 -0.09 -0.02 -0.18 0.19 -0.29 0.08 0.11 -0.10 -0.07 7 1 -0.23 -0.16 -0.57 0.10 -0.37 -0.10 0.00 -0.10 0.30 8 1 -0.10 -0.03 -0.14 0.00 -0.25 -0.05 -0.04 -0.16 0.21 9 1 -0.00 0.13 0.41 0.09 -0.22 0.10 -0.14 -0.11 -0.06 10 1 -0.06 -0.03 -0.10 -0.04 0.21 -0.30 0.18 0.27 0.29 11 7 0.19 0.01 -0.03 0.03 -0.08 -0.08 -0.01 0.01 0.17 12 6 0.22 0.02 -0.02 -0.24 0.08 -0.05 0.52 0.06 0.03 13 8 -0.02 -0.02 -0.03 0.12 -0.03 0.03 -0.21 -0.03 -0.04 14 35 -0.02 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 13 14 15 A A A Frequencies -- 666.0080 711.3776 719.1611 Red. masses -- 11.2435 2.3647 6.2409 Frc consts -- 2.9384 0.7051 1.9017 IR Inten -- 15.5719 19.9915 18.2400 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.04 -0.00 0.05 0.09 0.13 0.07 0.23 -0.18 2 6 -0.01 0.00 0.00 -0.08 -0.01 -0.10 -0.23 0.08 0.12 3 7 0.09 -0.09 0.00 0.03 -0.00 0.15 -0.02 -0.18 -0.07 4 6 0.07 -0.05 -0.01 -0.02 -0.08 -0.10 0.01 -0.22 0.14 5 6 0.01 -0.01 -0.02 0.10 0.02 0.11 0.29 -0.07 -0.10 6 6 -0.06 0.00 0.05 0.00 0.02 -0.08 0.11 0.18 0.01 7 1 -0.04 0.04 0.23 -0.15 -0.12 -0.47 -0.12 0.09 0.23 8 1 0.04 -0.07 -0.10 -0.13 -0.14 -0.48 -0.06 -0.10 0.35 9 1 0.01 0.15 0.04 -0.17 -0.11 -0.53 -0.18 0.14 0.37 10 1 -0.09 -0.02 0.07 0.04 -0.02 -0.17 0.34 0.08 -0.10 11 7 -0.00 -0.26 0.07 -0.01 -0.01 -0.01 -0.07 0.00 -0.01 12 6 -0.02 0.82 -0.21 -0.08 0.01 -0.00 -0.21 -0.02 0.01 13 8 0.00 -0.25 0.07 0.02 0.00 0.01 0.03 0.01 0.02 14 35 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 16 17 18 A A A Frequencies -- 816.2118 940.4635 970.7649 Red. masses -- 1.5769 1.3725 1.3963 Frc consts -- 0.6190 0.7152 0.7753 IR Inten -- 26.9822 0.5366 0.7862 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.04 0.00 0.00 0.04 0.00 0.01 -0.02 2 6 -0.02 -0.02 -0.10 -0.01 -0.01 -0.04 -0.03 -0.03 -0.12 3 7 0.01 0.02 0.06 0.00 0.01 0.02 0.01 -0.01 0.01 4 6 -0.01 -0.01 -0.05 -0.03 -0.04 -0.15 0.01 0.02 0.06 5 6 0.03 0.03 0.11 0.01 0.01 0.03 -0.02 -0.01 -0.03 6 6 -0.02 -0.03 -0.11 0.01 0.02 0.05 0.02 0.02 0.10 7 1 0.09 0.11 0.41 -0.07 -0.08 -0.30 -0.14 -0.17 -0.58 8 1 0.01 0.02 0.07 0.19 0.17 0.81 -0.09 -0.06 -0.35 9 1 0.08 0.09 0.38 0.06 0.07 0.27 0.13 0.15 0.61 10 1 0.15 0.19 0.73 -0.05 -0.07 -0.22 0.04 0.06 0.17 11 7 0.02 -0.00 -0.03 0.01 -0.01 -0.01 -0.01 0.00 0.01 12 6 -0.05 -0.01 -0.00 -0.01 0.01 -0.00 0.01 -0.00 0.00 13 8 0.02 0.01 0.02 0.00 -0.00 0.01 -0.00 -0.00 -0.01 14 35 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 19 20 21 A A A Frequencies -- 1002.6115 1015.7869 1048.9520 Red. masses -- 1.3760 7.7767 5.5701 Frc consts -- 0.8150 4.7277 3.6110 IR Inten -- 1.3630 22.3468 10.5808 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.12 -0.16 -0.32 0.12 0.08 0.11 -0.04 2 6 0.02 0.02 0.09 0.08 -0.06 -0.03 0.34 -0.07 -0.05 3 7 -0.00 0.01 0.00 -0.15 0.38 -0.06 0.01 -0.05 0.01 4 6 -0.01 -0.01 -0.04 -0.01 -0.15 0.07 -0.13 -0.27 0.09 5 6 0.01 0.00 0.00 0.41 -0.05 -0.08 -0.19 0.01 0.05 6 6 0.01 0.02 0.08 -0.08 0.19 -0.02 -0.17 0.31 -0.05 7 1 -0.12 -0.13 -0.45 -0.06 0.18 -0.08 -0.18 0.33 -0.05 8 1 0.03 0.03 0.13 0.10 -0.28 -0.10 0.05 -0.42 0.07 9 1 -0.10 -0.12 -0.48 0.11 -0.05 0.14 0.33 -0.33 -0.00 10 1 0.13 0.15 0.65 0.03 -0.48 0.08 0.02 0.19 -0.03 11 7 -0.00 -0.00 0.01 -0.02 0.02 0.07 0.01 -0.01 -0.02 12 6 0.00 0.00 -0.00 -0.04 0.00 -0.01 0.03 -0.00 -0.01 13 8 -0.00 -0.00 -0.00 -0.01 -0.01 -0.05 0.00 0.00 0.01 14 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 -- 1080.2420 1141.9559 1209.6329 Red. masses -- 1.9441 1.4468 9.0696 Frc consts -- 1.3366 1.1116 7.8189 IR Inten -- 5.0854 8.9939 76.3702 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 -0.01 -0.09 -0.02 0.02 -0.06 0.01 0.01 2 6 0.14 -0.05 -0.01 0.03 0.06 -0.02 -0.00 -0.07 0.02 3 7 -0.05 -0.06 0.02 0.03 -0.04 0.00 -0.05 0.05 -0.00 4 6 -0.04 0.09 -0.01 -0.08 -0.06 0.03 0.06 0.01 0.00 5 6 0.16 -0.00 -0.04 0.03 0.04 -0.01 0.09 -0.04 -0.11 6 6 -0.06 -0.06 0.03 0.09 -0.02 -0.01 0.03 0.02 0.01 7 1 -0.46 -0.25 0.19 0.60 0.21 -0.20 -0.01 -0.02 -0.09 8 1 -0.35 0.29 0.02 -0.20 0.01 0.04 0.03 0.00 -0.09 9 1 0.12 -0.25 0.03 0.05 0.26 -0.07 -0.03 -0.37 0.08 10 1 -0.42 0.37 -0.03 -0.55 0.31 0.04 -0.42 0.26 0.02 11 7 -0.00 0.01 0.04 -0.00 0.00 0.01 -0.06 -0.13 -0.50 12 6 -0.02 0.00 -0.00 -0.01 -0.01 0.00 0.17 0.00 0.00 13 8 -0.00 -0.01 -0.03 0.00 -0.00 -0.01 -0.08 0.12 0.48 14 35 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1227.4847 1300.7601 1361.6613 Red. masses -- 1.4692 7.3718 1.3294 Frc consts -- 1.3043 7.3489 1.4523 IR Inten -- 17.2898 1.1448 4.5783 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.01 -0.19 0.14 0.01 -0.01 -0.03 0.01 2 6 0.06 0.11 -0.04 -0.02 -0.28 0.07 -0.01 -0.06 0.02 3 7 0.01 -0.04 0.01 0.31 0.14 -0.10 0.01 -0.01 -0.00 4 6 -0.09 -0.03 0.03 -0.32 0.16 0.03 -0.06 0.00 0.01 5 6 0.02 0.04 -0.02 -0.02 -0.31 0.08 -0.01 0.10 -0.02 6 6 -0.02 -0.03 0.01 0.19 0.11 -0.07 0.09 0.01 -0.02 7 1 -0.26 -0.15 0.10 -0.10 -0.03 0.01 -0.46 -0.26 0.17 8 1 -0.40 0.16 0.05 -0.42 0.25 0.04 0.56 -0.39 -0.04 9 1 0.11 0.63 -0.18 0.04 0.11 -0.04 0.02 0.33 -0.08 10 1 0.37 -0.31 -0.00 0.35 -0.24 0.01 -0.26 0.14 0.02 11 7 -0.00 -0.01 -0.04 0.00 -0.00 -0.00 0.00 -0.00 0.00 12 6 0.02 -0.01 0.00 0.01 0.02 -0.00 -0.00 -0.01 0.00 13 8 -0.01 0.01 0.04 -0.00 -0.01 0.00 0.00 0.00 -0.00 14 35 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 29 30 A A A Frequencies -- 1449.9361 1503.6368 1604.9860 Red. masses -- 2.1057 1.9289 5.5752 Frc consts -- 2.6083 2.5695 8.4616 IR Inten -- 34.9438 4.6432 14.0878 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 -0.02 0.14 -0.09 -0.01 -0.30 0.04 0.05 2 6 0.07 -0.07 0.00 -0.07 -0.07 0.03 0.13 0.11 -0.05 3 7 -0.16 -0.06 0.05 -0.02 0.07 -0.01 -0.20 -0.07 0.06 4 6 0.03 0.12 -0.03 0.11 -0.05 -0.01 0.22 -0.05 -0.03 5 6 0.04 -0.17 0.03 -0.08 -0.07 0.04 -0.13 -0.07 0.05 6 6 -0.04 0.03 0.00 0.02 0.10 -0.03 0.36 0.10 -0.10 7 1 0.30 0.20 -0.12 -0.28 -0.02 0.07 -0.43 -0.29 0.17 8 1 0.40 -0.10 -0.07 -0.47 0.31 0.04 -0.22 0.21 0.01 9 1 0.15 0.72 -0.20 -0.04 0.42 -0.09 0.10 -0.26 0.04 10 1 0.08 0.03 -0.02 -0.46 0.35 0.01 0.15 -0.31 0.05 11 7 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.01 12 6 0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.02 0.00 0.01 13 8 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.02 14 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 -- 1616.5283 1986.9667 3184.0701 Red. masses -- 4.9132 12.7284 1.0886 Frc consts -- 7.5645 29.6077 6.5025 IR Inten -- 30.2151 735.7726 24.6927 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.23 0.03 0.00 -0.01 0.00 0.01 0.00 -0.00 2 6 -0.03 0.32 -0.07 -0.00 -0.00 0.00 -0.04 0.01 0.01 3 7 0.03 -0.12 0.02 -0.00 0.01 0.00 -0.00 0.00 0.00 4 6 -0.16 0.18 -0.01 -0.01 -0.00 0.00 -0.03 -0.06 0.02 5 6 0.02 -0.25 0.06 0.03 0.00 -0.00 -0.00 0.00 -0.00 6 6 0.03 0.17 -0.05 -0.01 0.00 0.00 0.00 -0.00 0.00 7 1 -0.25 0.05 0.04 0.00 0.02 -0.01 -0.01 0.02 -0.00 8 1 0.34 -0.12 -0.04 -0.01 -0.02 0.00 0.41 0.69 -0.24 9 1 -0.14 -0.52 0.15 0.00 -0.00 -0.01 0.52 -0.07 -0.09 10 1 -0.35 0.10 0.05 -0.02 0.01 0.00 -0.05 -0.07 0.03 11 7 0.00 0.00 -0.00 -0.10 -0.09 -0.34 -0.00 0.00 -0.00 12 6 0.01 0.01 -0.00 0.04 0.22 0.83 0.00 -0.00 0.00 13 8 -0.00 -0.00 0.00 0.06 -0.09 -0.33 0.00 -0.00 -0.00 14 35 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3188.0095 3211.3016 3225.1923 Red. masses -- 1.0917 1.0896 1.0971 Frc consts -- 6.5374 6.6203 6.7234 IR Inten -- 23.5558 5.8780 31.4317 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.02 0.04 -0.01 -0.04 -0.06 0.02 2 6 -0.07 0.01 0.01 0.01 -0.00 -0.00 -0.02 0.01 0.00 3 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 0.02 0.04 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 0.00 -0.00 0.00 0.03 -0.06 0.01 0.03 -0.04 0.01 7 1 -0.02 0.03 -0.00 -0.38 0.73 -0.11 -0.26 0.48 -0.07 8 1 -0.27 -0.45 0.16 0.01 0.02 -0.01 -0.02 -0.03 0.01 9 1 0.79 -0.11 -0.14 -0.16 0.02 0.03 0.16 -0.03 -0.03 10 1 -0.12 -0.17 0.07 -0.29 -0.41 0.16 0.45 0.63 -0.25 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 35 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 35 and mass 78.91834 Molecular mass: 198.95070 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 640.071736 5233.863435 5262.361763 X 0.999930 -0.006859 0.009687 Y -0.003147 0.633672 0.773596 Z 0.011445 0.773572 -0.633606 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13532 0.01655 0.01646 Rotational constants (GHZ): 2.81959 0.34482 0.34295 1 imaginary frequencies ignored. Zero-point vibrational energy 235610.6 (Joules/Mol) 56.31228 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 71.79 100.31 136.72 201.08 243.72 (Kelvin) 419.19 438.21 573.67 627.26 887.32 915.34 958.24 1023.51 1034.71 1174.35 1353.12 1396.71 1442.53 1461.49 1509.21 1554.23 1643.02 1740.39 1766.08 1871.50 1959.13 2086.13 2163.40 2309.22 2325.82 2858.80 4581.17 4586.83 4620.35 4640.33 Zero-point correction= 0.089739 (Hartree/Particle) Thermal correction to Energy= 0.098661 Thermal correction to Enthalpy= 0.099606 Thermal correction to Gibbs Free Energy= 0.052964 Sum of electronic and zero-point Energies= -2987.472341 Sum of electronic and thermal Energies= -2987.463419 Sum of electronic and thermal Enthalpies= -2987.462475 Sum of electronic and thermal Free Energies= -2987.509117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 61.911 30.341 98.166 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.768 Rotational 0.889 2.981 31.245 Vibrational 60.134 24.379 25.153 Vibration 1 0.595 1.978 4.822 Vibration 2 0.598 1.969 4.161 Vibration 3 0.603 1.953 3.554 Vibration 4 0.615 1.914 2.807 Vibration 5 0.625 1.880 2.442 Vibration 6 0.687 1.690 1.466 Vibration 7 0.695 1.665 1.392 Vibration 8 0.765 1.473 0.967 Vibration 9 0.796 1.392 0.839 Vibration 10 0.976 0.997 0.422 Q Log10(Q) Ln(Q) Total Bot 0.434895D-24 -24.361615 -56.094692 Total V=0 0.823337D+17 16.915578 38.949557 Vib (Bot) 0.262332D-38 -38.581149 -88.836378 Vib (Bot) 1 0.414324D+01 0.617341 1.421479 Vib (Bot) 2 0.295822D+01 0.471030 1.084588 Vib (Bot) 3 0.216167D+01 0.334790 0.770882 Vib (Bot) 4 0.145503D+01 0.162872 0.375028 Vib (Bot) 5 0.118991D+01 0.075515 0.173881 Vib (Bot) 6 0.655879D+00 -0.183176 -0.421779 Vib (Bot) 7 0.622794D+00 -0.205655 -0.473539 Vib (Bot) 8 0.447442D+00 -0.349264 -0.804209 Vib (Bot) 9 0.397789D+00 -0.400347 -0.921834 Vib (Bot) 10 0.237948D+00 -0.623517 -1.435702 Vib (V=0) 0.496643D+03 2.696044 6.207871 Vib (V=0) 1 0.467330D+01 0.669624 1.541866 Vib (V=0) 2 0.350018D+01 0.544090 1.252814 Vib (V=0) 3 0.271874D+01 0.434368 1.000170 Vib (V=0) 4 0.203854D+01 0.309320 0.712236 Vib (V=0) 5 0.179070D+01 0.253022 0.582604 Vib (V=0) 6 0.132473D+01 0.122127 0.281208 Vib (V=0) 7 0.129867D+01 0.113499 0.261340 Vib (V=0) 8 0.117097D+01 0.068547 0.157835 Vib (V=0) 9 0.113893D+01 0.056498 0.130092 Vib (V=0) 10 0.105373D+01 0.022730 0.052338 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.110299D+09 8.042572 18.518707 Rotational 0.150301D+07 6.176961 14.222979 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001204 0.000001966 -0.000011904 2 6 -0.000006177 0.000000403 -0.000007883 3 7 -0.000009379 -0.000007262 -0.000004027 4 6 -0.000008253 -0.000000403 0.000003464 5 6 0.000013817 0.000005317 0.000001037 6 6 -0.000000844 -0.000000377 -0.000003518 7 1 0.000009428 0.000004558 -0.000003909 8 1 -0.000008013 -0.000004591 0.000005675 9 1 -0.000009113 -0.000001945 -0.000013676 10 1 0.000002460 0.000003473 -0.000013591 11 7 0.000005893 0.000004130 0.000010983 12 6 -0.000013373 -0.000006254 0.000013315 13 8 0.000011828 0.000001339 0.000003586 14 35 0.000010521 -0.000000356 0.000020447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020447 RMS 0.000008001 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009867 RMS 0.000002580 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 --- -0.07561 0.00912 0.01266 0.01491 0.01720 Eigenvalues --- 0.01994 0.02389 0.02705 0.02963 0.03456 Eigenvalues --- 0.03822 0.04302 0.05046 0.09540 0.10783 Eigenvalues --- 0.11684 0.12370 0.13092 0.13533 0.14129 Eigenvalues --- 0.17159 0.19677 0.22153 0.23155 0.28032 Eigenvalues --- 0.35554 0.35675 0.36428 0.36595 0.41089 Eigenvalues --- 0.43551 0.46133 0.49546 0.54632 0.64615 Eigenvalues --- 0.82220 Eigenvectors required to have negative eigenvalues: R13 A18 A20 R10 A19 1 -0.59338 0.56914 -0.36654 -0.28936 -0.20262 R12 D19 D14 D20 D16 1 0.11281 0.09824 -0.09485 0.09277 -0.08676 Angle between quadratic step and forces= 54.96 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019959 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64119 0.00000 0.00000 0.00001 0.00001 2.64120 R2 2.63039 -0.00000 0.00000 -0.00001 -0.00001 2.63038 R3 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R4 2.53912 0.00000 0.00000 -0.00000 -0.00000 2.53912 R5 2.05597 -0.00000 0.00000 -0.00000 -0.00000 2.05597 R6 2.52621 0.00000 0.00000 0.00000 0.00000 2.52621 R7 2.65045 0.00000 0.00000 0.00000 0.00000 2.65046 R8 2.05655 0.00000 0.00000 0.00000 0.00000 2.05655 R9 2.64518 0.00000 0.00000 0.00002 0.00002 2.64520 R10 3.12048 -0.00001 0.00000 -0.00008 -0.00008 3.12040 R11 2.05200 0.00000 0.00000 0.00000 0.00000 2.05200 R12 2.39576 0.00000 0.00000 0.00001 0.00001 2.39577 R13 4.80317 0.00000 0.00000 0.00007 0.00007 4.80324 R14 2.29955 0.00000 0.00000 0.00001 0.00001 2.29956 A1 2.07019 -0.00000 0.00000 -0.00001 -0.00001 2.07019 A2 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A3 2.11364 0.00000 0.00000 0.00001 0.00001 2.11364 A4 2.16056 0.00000 0.00000 0.00000 0.00000 2.16056 A5 2.09721 -0.00000 0.00000 -0.00001 -0.00001 2.09720 A6 2.02537 0.00000 0.00000 0.00001 0.00001 2.02537 A7 2.04784 0.00000 0.00000 0.00001 0.00001 2.04784 A8 2.14980 -0.00000 0.00000 -0.00000 -0.00000 2.14980 A9 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 A10 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A11 2.07582 -0.00000 0.00000 -0.00001 -0.00001 2.07581 A12 2.07660 0.00000 0.00000 0.00008 0.00008 2.07668 A13 2.09387 -0.00000 0.00000 -0.00010 -0.00010 2.09377 A14 2.06174 0.00000 0.00000 0.00001 0.00001 2.06175 A15 2.11758 -0.00000 0.00000 0.00001 0.00001 2.11759 A16 2.10385 -0.00000 0.00000 -0.00002 -0.00002 2.10383 A17 1.85085 -0.00001 0.00000 -0.00006 -0.00006 1.85079 A18 1.39087 -0.00000 0.00000 0.00000 0.00000 1.39087 A19 2.21070 0.00001 0.00000 0.00007 0.00007 2.21077 A20 2.68161 -0.00001 0.00000 -0.00007 -0.00007 2.68154 D1 -0.00113 0.00000 0.00000 0.00001 0.00001 -0.00112 D2 3.12946 0.00000 0.00000 0.00004 0.00004 3.12949 D3 -3.13125 -0.00000 0.00000 -0.00001 -0.00001 -3.13125 D4 -0.00066 0.00000 0.00000 0.00002 0.00002 -0.00064 D5 0.01885 -0.00000 0.00000 -0.00003 -0.00003 0.01882 D6 -3.12804 -0.00000 0.00000 -0.00003 -0.00003 -3.12807 D7 -3.13432 -0.00000 0.00000 -0.00001 -0.00001 -3.13433 D8 0.00198 0.00000 0.00000 -0.00001 -0.00001 0.00197 D9 -0.00315 0.00000 0.00000 0.00002 0.00002 -0.00313 D10 -3.13416 0.00000 0.00000 -0.00000 -0.00000 -3.13416 D11 -0.01105 -0.00000 0.00000 -0.00004 -0.00004 -0.01108 D12 3.13285 0.00000 0.00000 -0.00001 -0.00001 3.13284 D13 0.02904 0.00000 0.00000 0.00002 0.00002 0.02905 D14 -2.82417 0.00000 0.00000 0.00013 0.00013 -2.82404 D15 -3.11493 -0.00000 0.00000 -0.00001 -0.00001 -3.11494 D16 0.31505 0.00000 0.00000 0.00010 0.00010 0.31515 D17 -0.03188 0.00000 0.00000 0.00002 0.00002 -0.03186 D18 3.11497 -0.00000 0.00000 0.00001 0.00001 3.11498 D19 2.81842 -0.00000 0.00000 -0.00007 -0.00007 2.81835 D20 -0.31792 -0.00000 0.00000 -0.00007 -0.00007 -0.31799 D21 -1.69991 -0.00000 0.00000 -0.00005 -0.00005 -1.69996 D22 1.44311 -0.00000 0.00000 0.00000 0.00000 1.44311 D23 1.73311 -0.00000 0.00000 0.00005 0.00005 1.73315 D24 -1.40706 0.00000 0.00000 0.00010 0.00010 -1.40696 D25 3.13065 0.00000 0.00000 0.00030 0.00030 3.13095 D26 -0.01351 0.00000 0.00000 0.00020 0.00020 -0.01331 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001012 0.001800 YES RMS Displacement 0.000200 0.001200 YES Predicted change in Energy=-2.739245D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3977 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3919 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3436 -DE/DX = 0.0 ! ! R5 R(2,9) 1.088 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3368 -DE/DX = 0.0 ! ! R7 R(4,5) 1.4026 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0883 -DE/DX = 0.0 ! ! R9 R(5,6) 1.3998 -DE/DX = 0.0 ! ! R10 R(5,12) 1.6513 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0859 -DE/DX = 0.0 ! ! R12 R(11,12) 1.2678 -DE/DX = 0.0 ! ! R13 R(11,14) 2.5417 -DE/DX = 0.0 ! ! R14 R(12,13) 1.2169 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.6134 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.2808 -DE/DX = 0.0 ! ! A3 A(6,1,10) 121.1025 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.7908 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.1613 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.0451 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.3323 -DE/DX = 0.0 ! ! A8 A(3,4,5) 123.1745 -DE/DX = 0.0 ! ! A9 A(3,4,8) 116.8993 -DE/DX = 0.0 ! ! A10 A(5,4,8) 119.926 -DE/DX = 0.0 ! ! A11 A(4,5,6) 118.936 -DE/DX = 0.0 ! ! A12 A(4,5,12) 118.9804 -DE/DX = 0.0 ! ! A13 A(6,5,12) 119.9697 -DE/DX = 0.0 ! ! A14 A(1,6,5) 118.129 -DE/DX = 0.0 ! ! A15 A(1,6,7) 121.3285 -DE/DX = 0.0 ! ! A16 A(5,6,7) 120.5418 -DE/DX = 0.0 ! ! A17 A(12,11,14) 106.0456 -DE/DX = 0.0 ! ! A18 A(5,12,11) 79.6911 -DE/DX = 0.0 ! ! A19 A(5,12,13) 126.6638 -DE/DX = 0.0 ! ! A20 A(11,12,13) 153.645 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.065 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.3046 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -179.4072 -DE/DX = 0.0 ! ! D4 D(10,1,2,9) -0.0376 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.0801 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.2234 -DE/DX = 0.0 ! ! D7 D(10,1,6,5) -179.5833 -DE/DX = 0.0 ! ! D8 D(10,1,6,7) 0.1132 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1806 -DE/DX = 0.0 ! ! D10 D(9,2,3,4) -179.5739 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -0.6328 -DE/DX = 0.0 ! ! D12 D(2,3,4,8) 179.4993 -DE/DX = 0.0 ! ! D13 D(3,4,5,6) 1.6636 -DE/DX = 0.0 ! ! D14 D(3,4,5,12) -161.8132 -DE/DX = 0.0 ! ! D15 D(8,4,5,6) -178.4723 -DE/DX = 0.0 ! ! D16 D(8,4,5,12) 18.0508 -DE/DX = 0.0 ! ! D17 D(4,5,6,1) -1.8266 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 178.4745 -DE/DX = 0.0 ! ! D19 D(12,5,6,1) 161.4835 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -18.2154 -DE/DX = 0.0 ! ! D21 D(4,5,12,11) -97.3976 -DE/DX = 0.0 ! ! D22 D(4,5,12,13) 82.684 -DE/DX = 0.0 ! ! D23 D(6,5,12,11) 99.2997 -DE/DX = 0.0 ! ! D24 D(6,5,12,13) -80.6187 -DE/DX = 0.0 ! ! D25 D(14,11,12,5) 179.3733 -DE/DX = 0.0 ! ! D26 D(14,11,12,13) -0.7741 -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 0.485465D+01 0.123393D+02 0.411595D+02 x -0.462294D+01 -0.117503D+02 -0.391949D+02 y -0.445680D+00 -0.113280D+01 -0.377863D+01 z 0.141332D+01 0.359231D+01 0.119826D+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 0.166968D+03 0.247421D+02 0.275293D+02 aniso 0.221650D+03 0.328451D+02 0.365451D+02 xx 0.265212D+03 0.393004D+02 0.437276D+02 yx 0.341291D+02 0.505741D+01 0.562713D+01 yy 0.860078D+02 0.127450D+02 0.141808D+02 zx -0.815410D+02 -0.120831D+02 -0.134443D+02 zy -0.176034D+02 -0.260856D+01 -0.290241D+01 zz 0.149684D+03 0.221809D+02 0.246796D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00213084 -0.00532224 0.00147531 6 2.55518898 0.25158540 0.62741615 7 4.43632735 0.23040426 -1.07787578 6 3.79862432 -0.06147813 -3.50478321 6 1.29500784 -0.36499884 -4.32006883 6 -0.65096671 -0.29874045 -2.52959835 1 -2.61015718 -0.48172062 -3.11164244 1 5.33124274 -0.06078183 -4.87608610 1 3.11749016 0.50501997 2.58869513 1 -1.43214016 0.04533173 1.46677864 7 0.56915895 0.79515239 -7.62590764 6 0.76201704 -1.54665814 -7.15855557 8 0.73314640 -3.77231081 -7.73611705 35 -0.35720632 1.13899908 -12.32634252 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.485465D+01 0.123393D+02 0.411595D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.485465D+01 0.123393D+02 0.411595D+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 0.166968D+03 0.247421D+02 0.275293D+02 aniso 0.221650D+03 0.328451D+02 0.365451D+02 xx 0.114297D+03 0.169371D+02 0.188450D+02 yx -0.131103D+01 -0.194274D+00 -0.216159D+00 yy 0.805772D+02 0.119403D+02 0.132854D+02 zx 0.368887D+02 0.546634D+01 0.608212D+01 zy -0.150262D+02 -0.222665D+01 -0.247748D+01 zz 0.306030D+03 0.453490D+02 0.504575D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\C6H4Br1N2O1(1-)\BESSELMAN\31 -Dec-2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d) Freq\\C6H4ON2Br(-1) Hofmann Rearrangement TS of N-bromonicotina mide in water\\-1,1\C,-0.0002171054,-0.0029460453,0.0010424952\C,0.077 2920019,0.0102293108,1.3964894914\N,1.2336826246,0.014535864,2.0806884 915\C,2.3666602327,0.0018373994,1.3712734179\C,2.3940234496,-0.0284165 059,-0.0306935457\C,1.1828820745,-0.0108398368,-0.7322524158\H,1.17414 51011,-0.0085611262,-1.81808398\H,3.2990673221,0.0139076759,1.93236300 95\H,-0.8315455851,0.0280372439,1.9943065346\H,-0.9663418161,0.0038891 932,-0.493511783\N,3.9039998954,0.76810998,-0.8493922423\C,3.782778649 5,-0.4926480926,-0.7939753479\O,4.1490223897,-1.6336317491,-1.00562599 49\Br,6.114405139,1.210421895,-2.0236404087\\Version=ES64L-G16RevC.01\ State=1-A\HF=-2987.5620805\RMSD=3.999e-09\RMSF=8.001e-06\ZeroPoint=0.0 897393\Thermal=0.0986614\ETot=-2987.4634191\HTot=-2987.462475\GTot=-29 87.5091168\Dipole=-4.622937,-0.4456796,1.4133221\DipoleDeriv=-0.026300 5,-0.0039551,0.2016241,0.2020686,-0.011432,-0.1088064,0.3832578,-0.012 8429,-0.3363659,0.2755854,-0.0178397,0.0256437,-0.0156276,0.0369426,0. 0069046,-0.2364974,0.0147064,0.450398,-0.6952202,-0.0097398,0.0309944, 0.1985047,-0.2743,-0.106047,0.1554316,0.0362987,-0.6923978,0.0532755,- 0.088476,0.2287207,-0.1407977,0.0248935,0.0763394,0.0187451,-0.0097917 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THE MEEK SHALL INHERIT THE EARTH. (THE REST OF US WILL ESCAPE TO THE STARS) Job cpu time: 0 days 0 hours 20 minutes 24.9 seconds. Elapsed time: 0 days 0 hours 1 minutes 42.9 seconds. File lengths (MBytes): RWF= 108 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 31 09:22:17 2020.