Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/225134/Gau-2189508.inp" -scrdir="/scratch/webmo-1704971/225134/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2189509. 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 15-Feb-2025 ****************************************** ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------------- C6H5OBr ortho-bromination arenium phenoxide C1 ---------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 H 5 B7 6 A6 1 D5 0 H 4 B8 5 A7 6 D6 0 H 3 B9 4 A8 5 D7 0 O 2 B10 3 A9 4 D8 0 Br 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.48946 B2 1.33889 B3 1.43599 B4 1.43599 B5 1.33889 B6 1.07407 B7 1.06106 B8 1.135 B9 1.06106 B10 1.07407 B11 2.05374 B12 1.09448 A1 122.2085 A2 121.25329 A3 118.79261 A4 121.25329 A5 120.11633 A6 120.18836 A7 120.60279 A8 118.55339 A9 120.11633 A10 108.75436 A11 109.03739 D1 -0.29184 D2 0.31068 D3 -0.31068 D4 -179.52786 D5 179.46983 D6 -179.82268 D7 179.50177 D8 179.52786 D9 121.96023 D10 -122.04482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4895 estimate D2E/DX2 ! ! R2 R(1,6) 1.4895 estimate D2E/DX2 ! ! R3 R(1,12) 2.0537 estimate D2E/DX2 ! ! R4 R(1,13) 1.0945 estimate D2E/DX2 ! ! R5 R(2,3) 1.3389 estimate D2E/DX2 ! ! R6 R(2,11) 1.0741 estimate D2E/DX2 ! ! R7 R(3,4) 1.436 estimate D2E/DX2 ! ! R8 R(3,10) 1.0611 estimate D2E/DX2 ! ! R9 R(4,5) 1.436 estimate D2E/DX2 ! ! R10 R(4,9) 1.135 estimate D2E/DX2 ! ! R11 R(5,6) 1.3389 estimate D2E/DX2 ! ! R12 R(5,8) 1.0611 estimate D2E/DX2 ! ! R13 R(6,7) 1.0741 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.2826 estimate D2E/DX2 ! ! A2 A(2,1,12) 108.7544 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.0374 estimate D2E/DX2 ! ! A4 A(6,1,12) 108.7544 estimate D2E/DX2 ! ! A5 A(6,1,13) 109.0374 estimate D2E/DX2 ! ! A6 A(12,1,13) 106.7053 estimate D2E/DX2 ! ! A7 A(1,2,3) 122.2085 estimate D2E/DX2 ! ! A8 A(1,2,11) 117.6749 estimate D2E/DX2 ! ! A9 A(3,2,11) 120.1163 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.2533 estimate D2E/DX2 ! ! A11 A(2,3,10) 120.1884 estimate D2E/DX2 ! ! A12 A(4,3,10) 118.5534 estimate D2E/DX2 ! ! A13 A(3,4,5) 118.7926 estimate D2E/DX2 ! ! A14 A(3,4,9) 120.6028 estimate D2E/DX2 ! ! A15 A(5,4,9) 120.6028 estimate D2E/DX2 ! ! A16 A(4,5,6) 121.2533 estimate D2E/DX2 ! ! A17 A(4,5,8) 118.5534 estimate D2E/DX2 ! ! A18 A(6,5,8) 120.1884 estimate D2E/DX2 ! ! A19 A(1,6,5) 122.2085 estimate D2E/DX2 ! ! A20 A(1,6,7) 117.6749 estimate D2E/DX2 ! ! A21 A(5,6,7) 120.1163 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.2463 estimate D2E/DX2 ! ! D2 D(6,1,2,11) -179.5776 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 121.9602 estimate D2E/DX2 ! ! D4 D(12,1,2,11) -57.8637 estimate D2E/DX2 ! ! D5 D(13,1,2,3) -122.0448 estimate D2E/DX2 ! ! D6 D(13,1,2,11) 58.1313 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.2463 estimate D2E/DX2 ! ! D8 D(2,1,6,7) 179.5776 estimate D2E/DX2 ! ! D9 D(12,1,6,5) -121.9602 estimate D2E/DX2 ! ! D10 D(12,1,6,7) 57.8637 estimate D2E/DX2 ! ! D11 D(13,1,6,5) 122.0448 estimate D2E/DX2 ! ! D12 D(13,1,6,7) -58.1313 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -0.2918 estimate D2E/DX2 ! ! D14 D(1,2,3,10) -179.4698 estimate D2E/DX2 ! ! D15 D(11,2,3,4) 179.5279 estimate D2E/DX2 ! ! D16 D(11,2,3,10) 0.3499 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 0.3107 estimate D2E/DX2 ! ! D18 D(2,3,4,9) 179.8227 estimate D2E/DX2 ! ! D19 D(10,3,4,5) 179.5018 estimate D2E/DX2 ! ! D20 D(10,3,4,9) -0.9862 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -0.3107 estimate D2E/DX2 ! ! D22 D(3,4,5,8) -179.5018 estimate D2E/DX2 ! ! D23 D(9,4,5,6) -179.8227 estimate D2E/DX2 ! ! D24 D(9,4,5,8) 0.9862 estimate D2E/DX2 ! ! D25 D(4,5,6,1) 0.2918 estimate D2E/DX2 ! ! D26 D(4,5,6,7) -179.5279 estimate D2E/DX2 ! ! D27 D(8,5,6,1) 179.4698 estimate D2E/DX2 ! ! D28 D(8,5,6,7) -0.3499 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= 72 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.489455 3 6 0 1.132856 0.000000 2.203088 4 6 0 2.417538 -0.006253 1.561508 5 6 0 2.474043 -0.005766 0.126629 6 6 0 1.357668 -0.005837 -0.612520 7 1 0 1.421203 -0.013124 -1.684681 8 1 0 3.425194 -0.018503 -0.343476 9 1 0 3.370953 -0.003164 2.177311 10 1 0 1.095474 -0.008487 3.263455 11 8 0 -0.951185 -0.002924 1.988310 12 35 0 -1.029389 -1.649914 -0.660301 13 1 0 -0.548949 0.876974 -0.357002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489455 0.000000 3 C 2.477289 1.338893 0.000000 4 C 2.877992 2.418620 1.435991 0.000000 5 C 2.477289 2.824574 2.471942 1.435991 0.000000 6 C 1.489455 2.502318 2.824574 2.418620 1.338893 7 H 2.204119 3.477805 3.898469 3.395655 2.095082 8 H 3.442423 3.884834 3.426389 2.155106 1.061060 9 H 4.012981 3.440419 2.238248 1.134999 2.238248 10 H 3.442423 2.084997 1.061060 2.155106 3.426389 11 O 2.204119 1.074066 2.095082 3.395655 3.898469 12 Br 2.053742 2.898846 3.949243 4.418073 3.949243 13 H 1.094477 2.116561 3.186159 3.641540 3.186159 6 7 8 9 10 6 C 0.000000 7 H 1.074066 0.000000 8 H 2.084997 2.411398 0.000000 9 H 3.440419 4.326269 2.521417 0.000000 10 H 3.884834 4.958847 4.293908 2.521417 0.000000 11 O 3.477805 4.372550 4.958847 4.326269 2.411398 12 Br 2.898846 3.119910 4.754492 5.488792 4.754492 13 H 2.116561 2.537027 4.073804 4.750054 4.073804 11 12 13 11 O 0.000000 12 Br 3.119910 0.000000 13 H 2.537027 2.589976 0.000000 Stoichiometry C6H5BrO Framework group C1[X(C6H5BrO)] Deg. of freedom 33 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 -0.062368 -0.091125 0.739149 2 6 0 -0.830022 1.080188 0.231991 3 6 0 -2.034409 0.951303 -0.338512 4 6 0 -2.649731 -0.336452 -0.497055 5 6 0 -1.952144 -1.499217 -0.024381 6 6 0 -0.746746 -1.400445 0.549982 7 1 0 -0.237914 -2.283046 0.890164 8 1 0 -2.406720 -2.449615 -0.150688 9 1 0 -3.672528 -0.432646 -0.979607 10 1 0 -2.549619 1.807083 -0.696351 11 8 0 -0.383430 2.051613 0.334507 12 35 0 1.755457 -0.152359 -0.214590 13 1 0 0.145732 0.052368 1.804035 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7088956 1.0334617 0.8101691 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A symmetry. There are 272 symmetry adapted basis functions of A symmetry. 272 basis functions, 434 primitive gaussians, 290 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 550.3997628600 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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. One-electron integrals computed using PRISM. NBasis= 272 RedAO= T EigKep= 3.04D-06 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2880.99810504 A.U. after 15 cycles NFock= 15 Conv=0.64D-08 -V/T= 2.0011 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.81784 -62.47183 -56.29198 -56.28762 -56.28759 Alpha occ. eigenvalues -- -19.10635 -10.24482 -10.24050 -10.22956 -10.20867 Alpha occ. eigenvalues -- -10.20194 -10.18639 -8.68991 -6.52171 -6.50796 Alpha occ. eigenvalues -- -6.50785 -2.63166 -2.62789 -2.62780 -2.61688 Alpha occ. eigenvalues -- -2.61688 -1.14246 -0.87905 -0.80883 -0.76939 Alpha occ. eigenvalues -- -0.73098 -0.66001 -0.60332 -0.53823 -0.51818 Alpha occ. eigenvalues -- -0.49926 -0.48310 -0.46162 -0.44024 -0.41677 Alpha occ. eigenvalues -- -0.39172 -0.38623 -0.35047 -0.29525 -0.29002 Alpha occ. eigenvalues -- -0.26176 -0.25430 Alpha virt. eigenvalues -- -0.11633 -0.03710 -0.00561 0.00766 0.01273 Alpha virt. eigenvalues -- 0.01959 0.03460 0.04164 0.04352 0.05841 Alpha virt. eigenvalues -- 0.06011 0.06588 0.07838 0.08484 0.08688 Alpha virt. eigenvalues -- 0.08961 0.10403 0.10785 0.12274 0.12851 Alpha virt. eigenvalues -- 0.13378 0.14247 0.15047 0.15312 0.15576 Alpha virt. eigenvalues -- 0.17055 0.17386 0.18324 0.18578 0.19080 Alpha virt. eigenvalues -- 0.19500 0.20720 0.21060 0.21734 0.23992 Alpha virt. eigenvalues -- 0.24628 0.24887 0.25832 0.27157 0.27930 Alpha virt. eigenvalues -- 0.28969 0.30794 0.32410 0.33080 0.33668 Alpha virt. eigenvalues -- 0.35445 0.36198 0.38608 0.38860 0.40795 Alpha virt. eigenvalues -- 0.41375 0.43593 0.45439 0.45586 0.45878 Alpha virt. eigenvalues -- 0.47434 0.49204 0.49830 0.51918 0.52964 Alpha virt. eigenvalues -- 0.53401 0.54695 0.55418 0.56578 0.58244 Alpha virt. eigenvalues -- 0.60748 0.61302 0.61399 0.62533 0.64335 Alpha virt. eigenvalues -- 0.64680 0.67219 0.68295 0.69858 0.71227 Alpha virt. eigenvalues -- 0.73398 0.74641 0.75797 0.76309 0.76717 Alpha virt. eigenvalues -- 0.77731 0.79470 0.80520 0.81214 0.81956 Alpha virt. eigenvalues -- 0.83910 0.86866 0.92137 0.93822 0.99668 Alpha virt. eigenvalues -- 1.01370 1.05644 1.07269 1.08768 1.09350 Alpha virt. eigenvalues -- 1.12469 1.14370 1.15482 1.17034 1.18991 Alpha virt. eigenvalues -- 1.22594 1.23617 1.26333 1.26590 1.28370 Alpha virt. eigenvalues -- 1.30944 1.31784 1.34559 1.35785 1.43027 Alpha virt. eigenvalues -- 1.45394 1.46633 1.48616 1.50553 1.53060 Alpha virt. eigenvalues -- 1.55372 1.60978 1.64294 1.71741 1.76741 Alpha virt. eigenvalues -- 1.79388 1.81276 1.86019 1.86687 1.88405 Alpha virt. eigenvalues -- 1.89894 1.91325 1.93304 1.96240 1.99288 Alpha virt. eigenvalues -- 2.02215 2.07696 2.08488 2.11472 2.11792 Alpha virt. eigenvalues -- 2.14834 2.18914 2.24034 2.24859 2.33022 Alpha virt. eigenvalues -- 2.36838 2.40810 2.47396 2.55425 2.59292 Alpha virt. eigenvalues -- 2.62503 2.65864 2.69079 2.72537 2.73728 Alpha virt. eigenvalues -- 2.76861 2.81228 2.83111 2.84144 2.87533 Alpha virt. eigenvalues -- 2.91293 2.97115 3.00676 3.07146 3.09610 Alpha virt. eigenvalues -- 3.11930 3.13559 3.15197 3.18555 3.25534 Alpha virt. eigenvalues -- 3.26757 3.29210 3.29376 3.31580 3.36330 Alpha virt. eigenvalues -- 3.37270 3.42170 3.44702 3.46423 3.49402 Alpha virt. eigenvalues -- 3.51542 3.53235 3.54755 3.57270 3.59287 Alpha virt. eigenvalues -- 3.60345 3.63602 3.68382 3.69841 3.73056 Alpha virt. eigenvalues -- 3.73675 3.75521 3.76755 3.80986 3.85949 Alpha virt. eigenvalues -- 3.90216 3.90757 3.91441 3.98866 4.10280 Alpha virt. eigenvalues -- 4.36106 4.51330 4.54226 4.66808 4.82586 Alpha virt. eigenvalues -- 5.10050 5.13798 5.53797 6.22387 6.23005 Alpha virt. eigenvalues -- 6.26529 6.31360 6.31907 6.36810 6.84237 Alpha virt. eigenvalues -- 6.85243 6.91245 7.09373 7.32624 7.34955 Alpha virt. eigenvalues -- 7.58005 7.60618 7.75049 23.68711 23.84837 Alpha virt. eigenvalues -- 23.99334 24.00018 24.14959 24.42549 48.06456 Alpha virt. eigenvalues -- 50.21924 289.78555 289.80688 289.977051020.89052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.285963 -0.895156 0.437920 -0.599855 0.453974 -0.624908 2 C -0.895156 6.671759 -0.733492 0.677236 -0.583786 0.844019 3 C 0.437920 -0.733492 6.478919 -0.235359 0.399694 -0.644074 4 C -0.599855 0.677236 -0.235359 5.528888 0.007820 0.432362 5 C 0.453974 -0.583786 0.399694 0.007820 5.378036 0.031858 6 C -0.624908 0.844019 -0.644074 0.432362 0.031858 5.979347 7 H -0.028637 0.017030 -0.012019 0.026881 -0.071325 0.408537 8 H 0.025957 -0.010234 0.026043 -0.079108 0.439417 -0.062965 9 H -0.000456 0.005728 -0.006420 0.378440 -0.058852 0.016539 10 H 0.011268 -0.081289 0.464728 -0.058945 0.022319 -0.006738 11 O 0.049137 0.095750 -0.087158 -0.040509 0.024113 -0.079002 12 Br 0.092451 0.098728 -0.045922 0.027503 0.024487 0.018854 13 H 0.465003 -0.081390 0.021592 -0.006842 0.008595 -0.063024 7 8 9 10 11 12 1 C -0.028637 0.025957 -0.000456 0.011268 0.049137 0.092451 2 C 0.017030 -0.010234 0.005728 -0.081289 0.095750 0.098728 3 C -0.012019 0.026043 -0.006420 0.464728 -0.087158 -0.045922 4 C 0.026881 -0.079108 0.378440 -0.058945 -0.040509 0.027503 5 C -0.071325 0.439417 -0.058852 0.022319 0.024113 0.024487 6 C 0.408537 -0.062965 0.016539 -0.006738 -0.079002 0.018854 7 H 0.567244 -0.007764 -0.000445 0.000091 -0.000787 -0.003421 8 H -0.007764 0.580918 -0.004109 -0.000295 0.000190 -0.000375 9 H -0.000445 -0.004109 0.560644 -0.005850 -0.000662 -0.000249 10 H 0.000091 -0.000295 -0.005850 0.549981 0.004122 -0.000350 11 O -0.000787 0.000190 -0.000662 0.004122 8.426888 -0.031601 12 Br -0.003421 -0.000375 -0.000249 -0.000350 -0.031601 34.901858 13 H -0.004108 -0.000398 0.000051 -0.000438 0.001649 -0.028558 13 1 C 0.465003 2 C -0.081390 3 C 0.021592 4 C -0.006842 5 C 0.008595 6 C -0.063024 7 H -0.004108 8 H -0.000398 9 H 0.000051 10 H -0.000438 11 O 0.001649 12 Br -0.028558 13 H 0.543131 Mulliken charges: 1 1 C 0.327339 2 C -0.024904 3 C -0.064451 4 C -0.058513 5 C -0.076352 6 C -0.250806 7 H 0.108723 8 H 0.092725 9 H 0.115641 10 H 0.101397 11 O -0.362130 12 Br -0.053404 13 H 0.144735 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.472074 2 C -0.024904 3 C 0.036946 4 C 0.057128 5 C 0.016372 6 C -0.142083 11 O -0.362130 12 Br -0.053404 Electronic spatial extent (au): = 1326.3471 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9374 Y= -2.6597 Z= 0.4064 Tot= 3.9834 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.3577 YY= -61.9841 ZZ= -57.6650 XY= 1.1785 XZ= 2.1145 YZ= -1.6204 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3112 YY= -4.3152 ZZ= 0.0040 XY= 1.1785 XZ= 2.1145 YZ= -1.6204 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 36.5592 YYY= -18.6749 ZZZ= -0.0497 XYY= 11.2591 XXY= -0.9876 XXZ= -15.6797 XZZ= 20.3737 YZZ= 2.7397 YYZ= -4.0689 XYZ= -0.7825 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.5338 YYYY= -482.8504 ZZZZ= -134.4914 XXXY= -0.2675 XXXZ= 14.3386 YYYX= -0.9412 YYYZ= -8.3776 ZZZX= -12.2047 ZZZY= 5.5783 XXYY= -232.7602 XXZZ= -194.2150 YYZZ= -102.4131 XXYZ= 4.0877 YYXZ= 2.4531 ZZXY= -7.1829 N-N= 5.503997628600D+02 E-N=-7.969919529045D+03 KE= 2.877975484016D+03 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 0.027169282 -0.001688272 -0.041381451 2 6 0.200034990 -0.004519922 -0.172718845 3 6 0.184484042 0.000422896 0.005265651 4 6 -0.041638799 0.001436918 0.049264560 5 6 -0.007164216 -0.000871751 0.003942520 6 6 -0.004397191 -0.003999306 -0.006618114 7 1 0.000515084 0.000348221 -0.006878895 8 1 0.014106786 0.000954307 -0.008349541 9 1 -0.025691701 -0.000765197 -0.016560394 10 1 -0.004848941 -0.000410426 0.014403381 11 8 -0.344350915 0.002689116 0.176903210 12 35 0.007223036 0.013601647 0.003145948 13 1 -0.005441458 -0.007198230 -0.000418032 ------------------------------------------------------------------- Cartesian Forces: Max 0.344350915 RMS 0.082022998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.387110965 RMS 0.053259818 Search for a local minimum. Step number 1 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01021 0.01576 0.01613 0.01705 0.02024 Eigenvalues --- 0.02034 0.02327 0.02383 0.05439 0.07195 Eigenvalues --- 0.10875 0.12411 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16960 0.22000 0.22275 0.23857 Eigenvalues --- 0.25000 0.30090 0.32405 0.33055 0.34300 Eigenvalues --- 0.36721 0.38383 0.38383 0.38851 0.39543 Eigenvalues --- 0.53769 0.57453 2.05674 RFO step: Lambda=-1.16329432D-01 EMin= 1.02107515D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.856 Iteration 1 RMS(Cart)= 0.04819764 RMS(Int)= 0.00100687 Iteration 2 RMS(Cart)= 0.00132009 RMS(Int)= 0.00020201 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00020200 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81466 0.04453 0.00000 0.08906 0.08941 2.90407 R2 2.81466 -0.00016 0.00000 -0.00133 -0.00123 2.81343 R3 3.88101 -0.01556 0.00000 -0.05537 -0.05537 3.82564 R4 2.06826 -0.00290 0.00000 -0.00541 -0.00541 2.06285 R5 2.53014 0.12152 0.00000 0.15392 0.15413 2.68427 R6 2.02969 0.38711 0.00000 0.15244 0.15244 2.18213 R7 2.71363 -0.06420 0.00000 -0.10540 -0.10552 2.60811 R8 2.00511 0.01457 0.00000 0.02492 0.02492 2.03004 R9 2.71363 0.01225 0.00000 0.01631 0.01596 2.72959 R10 2.14484 -0.03057 0.00000 -0.06269 -0.06269 2.08214 R11 2.53014 0.00508 0.00000 0.00285 0.00262 2.53276 R12 2.00511 0.01633 0.00000 0.02794 0.02794 2.03306 R13 2.02969 0.00689 0.00000 0.01220 0.01220 2.04189 A1 1.99461 0.01124 0.00000 0.03469 0.03508 2.02969 A2 1.89812 -0.00143 0.00000 -0.00356 -0.00370 1.89442 A3 1.90306 -0.00337 0.00000 -0.00803 -0.00852 1.89454 A4 1.89812 -0.00477 0.00000 -0.01345 -0.01366 1.88446 A5 1.90306 0.00033 0.00000 0.00581 0.00550 1.90856 A6 1.86236 -0.00291 0.00000 -0.01910 -0.01913 1.84323 A7 2.13294 -0.03966 0.00000 -0.08177 -0.08115 2.05179 A8 2.05382 0.01651 0.00000 0.03314 0.03282 2.08663 A9 2.09643 0.02315 0.00000 0.04865 0.04832 2.14475 A10 2.11627 0.00391 0.00000 0.01680 0.01692 2.13319 A11 2.09768 -0.00631 0.00000 -0.02188 -0.02195 2.07574 A12 2.06915 0.00240 0.00000 0.00508 0.00502 2.07417 A13 2.07332 0.01717 0.00000 0.03695 0.03649 2.10981 A14 2.10492 -0.00862 0.00000 -0.01856 -0.01834 2.08658 A15 2.10492 -0.00855 0.00000 -0.01837 -0.01814 2.08677 A16 2.11627 0.00817 0.00000 0.00575 0.00517 2.12144 A17 2.06915 -0.00284 0.00000 0.00097 0.00126 2.07040 A18 2.09768 -0.00532 0.00000 -0.00668 -0.00640 2.09128 A19 2.13294 -0.00083 0.00000 -0.01243 -0.01255 2.12039 A20 2.05382 0.00053 0.00000 0.00656 0.00662 2.06043 A21 2.09643 0.00031 0.00000 0.00588 0.00594 2.10236 D1 0.00430 0.00113 0.00000 0.00480 0.00479 0.00909 D2 -3.13422 -0.00006 0.00000 -0.00339 -0.00334 -3.13756 D3 2.12861 0.00154 0.00000 0.00832 0.00837 2.13697 D4 -1.00991 0.00035 0.00000 0.00014 0.00023 -1.00968 D5 -2.13008 -0.00455 0.00000 -0.02075 -0.02078 -2.15086 D6 1.01458 -0.00574 0.00000 -0.02894 -0.02891 0.98567 D7 -0.00430 -0.00094 0.00000 -0.00426 -0.00440 -0.00870 D8 3.13422 -0.00033 0.00000 -0.00135 -0.00149 3.13273 D9 -2.12861 -0.00318 0.00000 -0.01323 -0.01322 -2.14183 D10 1.00991 -0.00257 0.00000 -0.01031 -0.01031 0.99960 D11 2.13008 0.00272 0.00000 0.01373 0.01391 2.14399 D12 -1.01458 0.00333 0.00000 0.01665 0.01682 -0.99776 D13 -0.00509 -0.00075 0.00000 -0.00301 -0.00296 -0.00805 D14 -3.13234 -0.00046 0.00000 -0.00240 -0.00236 -3.13470 D15 3.13335 0.00045 0.00000 0.00534 0.00543 3.13878 D16 0.00611 0.00074 0.00000 0.00595 0.00603 0.01214 D17 0.00542 0.00008 0.00000 0.00038 0.00045 0.00587 D18 3.13850 0.00042 0.00000 0.00199 0.00203 3.14053 D19 3.13290 -0.00028 0.00000 -0.00044 -0.00037 3.13253 D20 -0.01721 0.00006 0.00000 0.00117 0.00121 -0.01600 D21 -0.00542 0.00021 0.00000 0.00038 0.00040 -0.00502 D22 -3.13290 -0.00037 0.00000 -0.00241 -0.00241 -3.13531 D23 -3.13850 -0.00013 0.00000 -0.00123 -0.00118 -3.13968 D24 0.01721 -0.00071 0.00000 -0.00402 -0.00399 0.01322 D25 0.00509 0.00019 0.00000 0.00162 0.00162 0.00671 D26 -3.13335 -0.00044 0.00000 -0.00137 -0.00136 -3.13472 D27 3.13234 0.00080 0.00000 0.00451 0.00452 3.13686 D28 -0.00611 0.00017 0.00000 0.00153 0.00154 -0.00456 Item Value Threshold Converged? Maximum Force 0.387111 0.000450 NO RMS Force 0.053260 0.000300 NO Maximum Displacement 0.226369 0.001800 NO RMS Displacement 0.047996 0.001200 NO Predicted change in Energy=-6.230486D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007617 -0.001783 -0.017530 2 6 0 -0.046919 -0.000941 1.518270 3 6 0 1.188247 0.001663 2.219737 4 6 0 2.404750 -0.005992 1.567911 5 6 0 2.472786 -0.009849 0.125082 6 6 0 1.364919 -0.011899 -0.629220 7 1 0 1.436387 -0.021186 -1.707337 8 1 0 3.440303 -0.021757 -0.345256 9 1 0 3.336457 -0.002556 2.156064 10 1 0 1.175861 -0.004185 3.293899 11 8 0 -1.070975 0.002664 2.051849 12 35 0 -0.995589 -1.623815 -0.696459 13 1 0 -0.548435 0.862639 -0.385234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536768 0.000000 3 C 2.529676 1.420457 0.000000 4 C 2.874002 2.452177 1.380150 0.000000 5 C 2.469304 2.879230 2.457184 1.444438 0.000000 6 C 1.488804 2.570043 2.854462 2.430775 1.340278 7 H 2.212964 3.550373 3.934972 3.415437 2.105234 8 H 3.448353 3.953970 3.413428 2.175507 1.075848 9 H 3.975636 3.442966 2.149157 1.101823 2.207004 10 H 3.511461 2.155936 1.074250 2.118774 3.423952 11 O 2.333604 1.154733 2.265451 3.509263 4.033711 12 Br 2.024439 2.904947 3.989425 4.393976 3.912728 13 H 1.091615 2.149561 3.247031 3.645626 3.185817 6 7 8 9 10 6 C 0.000000 7 H 1.080523 0.000000 8 H 2.094743 2.423003 0.000000 9 H 3.412456 4.305401 2.503548 0.000000 10 H 3.927679 5.008046 4.286194 2.441894 0.000000 11 O 3.622419 4.518729 5.108653 4.408666 2.567295 12 Br 2.859159 3.082985 4.729383 5.434334 4.823002 13 H 2.117845 2.543348 4.085802 4.722196 4.154587 11 12 13 11 O 0.000000 12 Br 3.194419 0.000000 13 H 2.636660 2.545439 0.000000 Stoichiometry C6H5BrO Framework group C1[X(C6H5BrO)] Deg. of freedom 33 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 -0.045182 -0.096528 0.731761 2 6 0 -0.825329 1.125999 0.223377 3 6 0 -2.102363 0.896743 -0.354829 4 6 0 -2.639196 -0.369013 -0.475190 5 6 0 -1.917230 -1.528351 -0.004976 6 6 0 -0.705155 -1.419514 0.556605 7 1 0 -0.178007 -2.299350 0.896508 8 1 0 -2.367358 -2.498433 -0.122340 9 1 0 -3.634613 -0.496125 -0.930164 10 1 0 -2.664062 1.735037 -0.723298 11 8 0 -0.364136 2.179521 0.327310 12 35 0 1.742175 -0.159654 -0.216776 13 1 0 0.187724 0.054590 1.787480 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5632497 1.0415472 0.8005850 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A symmetry. There are 272 symmetry adapted basis functions of A symmetry. 272 basis functions, 434 primitive gaussians, 290 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 545.1746343530 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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. One-electron integrals computed using PRISM. NBasis= 272 RedAO= T EigKep= 3.38D-06 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225134/Gau-2189509.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999970 0.006507 -0.002624 -0.003421 Ang= 0.89 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2881.06086649 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0013 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 0.011066205 -0.000831902 -0.009990961 2 6 0.065162277 -0.003562985 -0.058063451 3 6 0.063879822 0.000021076 -0.002762443 4 6 -0.022193318 0.001147297 0.019405568 5 6 -0.001190281 -0.000671771 -0.001511870 6 6 0.000127804 -0.002126005 0.000921526 7 1 -0.001017096 0.000302725 -0.001891281 8 1 0.004803509 0.000772166 -0.002484383 9 1 -0.009492898 -0.000648979 -0.006796434 10 1 -0.004760263 -0.000252296 0.005954453 11 8 -0.104267074 0.002921738 0.055569102 12 35 0.002758805 0.006995682 0.001696346 13 1 -0.004877492 -0.004066746 -0.000046173 ------------------------------------------------------------------- Cartesian Forces: Max 0.104267074 RMS 0.026369508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.118154040 RMS 0.016313867 Search for a local minimum. Step number 2 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.28D-02 DEPred=-6.23D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1115D-01 Trust test= 1.01D+00 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01018 0.01579 0.01613 0.01707 0.02013 Eigenvalues --- 0.02050 0.02324 0.02379 0.05188 0.07090 Eigenvalues --- 0.11209 0.12436 0.15959 0.15999 0.16000 Eigenvalues --- 0.16003 0.17374 0.21970 0.22255 0.24306 Eigenvalues --- 0.25041 0.30110 0.32644 0.33847 0.34307 Eigenvalues --- 0.36734 0.38301 0.38403 0.38545 0.39344 Eigenvalues --- 0.54248 0.58587 1.78606 RFO step: Lambda=-6.15886911D-03 EMin= 1.01799230D-02 Quartic linear search produced a step of 0.61988. Iteration 1 RMS(Cart)= 0.04433482 RMS(Int)= 0.00152802 Iteration 2 RMS(Cart)= 0.00141283 RMS(Int)= 0.00062374 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00062374 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90407 0.00881 0.05542 -0.00538 0.05058 2.95466 R2 2.81343 -0.00137 -0.00076 -0.00698 -0.00750 2.80593 R3 3.82564 -0.00754 -0.03433 -0.07681 -0.11114 3.71450 R4 2.06285 -0.00072 -0.00335 -0.00026 -0.00361 2.05924 R5 2.68427 0.03308 0.09554 -0.00273 0.09305 2.77733 R6 2.18213 0.11815 0.09449 -0.01414 0.08036 2.26249 R7 2.60811 -0.02782 -0.06541 -0.04711 -0.11281 2.49530 R8 2.03004 0.00601 0.01545 0.01033 0.02578 2.05582 R9 2.72959 0.00495 0.00989 0.00739 0.01674 2.74633 R10 2.08214 -0.01166 -0.03886 -0.02708 -0.06594 2.01620 R11 2.53276 -0.00017 0.00162 -0.00470 -0.00338 2.52938 R12 2.03306 0.00540 0.01732 0.00602 0.02334 2.05640 R13 2.04189 0.00182 0.00756 0.00080 0.00837 2.05026 A1 2.02969 0.00238 0.02175 0.01457 0.03622 2.06591 A2 1.89442 -0.00023 -0.00229 -0.00164 -0.00430 1.89013 A3 1.89454 -0.00165 -0.00528 -0.00053 -0.00887 1.88568 A4 1.88446 -0.00052 -0.00847 -0.00012 -0.00876 1.87570 A5 1.90856 0.00226 0.00341 0.05112 0.05319 1.96175 A6 1.84323 -0.00275 -0.01186 -0.07327 -0.08493 1.75830 A7 2.05179 -0.00896 -0.05030 -0.00852 -0.05848 1.99331 A8 2.08663 0.00568 0.02034 0.01567 0.03449 2.12112 A9 2.14475 0.00328 0.02995 -0.00748 0.02093 2.16567 A10 2.13319 -0.00047 0.01049 -0.00709 0.00372 2.13691 A11 2.07574 -0.00453 -0.01360 -0.03749 -0.05128 2.02446 A12 2.07417 0.00500 0.00311 0.04473 0.04765 2.12182 A13 2.10981 0.00724 0.02262 0.02678 0.04896 2.15878 A14 2.08658 -0.00291 -0.01137 -0.00644 -0.01759 2.06899 A15 2.08677 -0.00433 -0.01125 -0.02032 -0.03136 2.05541 A16 2.12144 0.00033 0.00321 -0.01557 -0.01288 2.10857 A17 2.07040 -0.00003 0.00078 0.00765 0.00862 2.07902 A18 2.09128 -0.00030 -0.00397 0.00807 0.00430 2.09558 A19 2.12039 -0.00054 -0.00778 -0.01017 -0.01768 2.10272 A20 2.06043 -0.00089 0.00410 -0.00638 -0.00246 2.05797 A21 2.10236 0.00143 0.00368 0.01655 0.02005 2.12241 D1 0.00909 0.00038 0.00297 -0.00829 -0.00503 0.00406 D2 -3.13756 -0.00036 -0.00207 -0.07899 -0.08099 3.06463 D3 2.13697 0.00118 0.00519 0.00048 0.00580 2.14277 D4 -1.00968 0.00044 0.00014 -0.07021 -0.07016 -1.07984 D5 -2.15086 -0.00303 -0.01288 -0.08681 -0.09916 -2.25002 D6 0.98567 -0.00377 -0.01792 -0.15750 -0.17512 0.81055 D7 -0.00870 -0.00038 -0.00273 0.00316 -0.00019 -0.00889 D8 3.13273 -0.00002 -0.00092 0.01594 0.01419 -3.13627 D9 -2.14183 -0.00132 -0.00820 -0.00470 -0.01301 -2.15484 D10 0.99960 -0.00096 -0.00639 0.00807 0.00137 1.00096 D11 2.14399 0.00104 0.00862 0.05536 0.06549 2.20948 D12 -0.99776 0.00140 0.01043 0.06814 0.07986 -0.91791 D13 -0.00805 -0.00023 -0.00183 0.00136 -0.00027 -0.00832 D14 -3.13470 -0.00017 -0.00146 -0.01086 -0.01195 3.13653 D15 3.13878 0.00053 0.00337 0.07452 0.07788 -3.06652 D16 0.01214 0.00060 0.00374 0.06230 0.06619 0.07833 D17 0.00587 0.00004 0.00028 0.01111 0.01119 0.01705 D18 3.14053 0.00026 0.00126 0.01419 0.01521 -3.12745 D19 3.13253 -0.00010 -0.00023 0.02264 0.02268 -3.12797 D20 -0.01600 0.00012 0.00075 0.02572 0.02670 0.01070 D21 -0.00502 0.00002 0.00025 -0.01673 -0.01661 -0.02163 D22 -3.13531 -0.00033 -0.00149 -0.03247 -0.03401 3.11387 D23 -3.13968 -0.00020 -0.00073 -0.01987 -0.02065 3.12286 D24 0.01322 -0.00055 -0.00247 -0.03561 -0.03805 -0.02483 D25 0.00671 0.00013 0.00100 0.00894 0.01006 0.01677 D26 -3.13472 -0.00024 -0.00084 -0.00414 -0.00485 -3.13956 D27 3.13686 0.00049 0.00280 0.02487 0.02765 -3.11867 D28 -0.00456 0.00011 0.00096 0.01179 0.01275 0.00818 Item Value Threshold Converged? Maximum Force 0.118154 0.000450 NO RMS Force 0.016314 0.000300 NO Maximum Displacement 0.133387 0.001800 NO RMS Displacement 0.044136 0.001200 NO Predicted change in Energy=-5.777785D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031289 -0.011197 -0.022308 2 6 0 -0.067236 -0.010062 1.538120 3 6 0 1.232577 -0.009976 2.224048 4 6 0 2.379053 -0.020058 1.568996 5 6 0 2.479206 -0.011543 0.119179 6 6 0 1.379667 -0.017352 -0.644062 7 1 0 1.439465 -0.013001 -1.727354 8 1 0 3.463993 0.005478 -0.343509 9 1 0 3.286584 -0.032587 2.129856 10 1 0 1.197875 -0.004249 3.311370 11 8 0 -1.121785 0.073250 2.098842 12 35 0 -0.938491 -1.580594 -0.700696 13 1 0 -0.596788 0.794896 -0.400706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563536 0.000000 3 C 2.547392 1.469697 0.000000 4 C 2.836251 2.446504 1.320455 0.000000 5 C 2.452002 2.915092 2.446335 1.453296 0.000000 6 C 1.484836 2.618301 2.871888 2.428251 1.338490 7 H 2.211366 3.596314 3.956815 3.427652 2.119139 8 H 3.447738 4.001293 3.401735 2.198959 1.088198 9 H 3.902462 3.405696 2.056289 1.066927 2.166823 10 H 3.531909 2.178292 1.087891 2.105065 3.439759 11 O 2.415779 1.197256 2.359158 3.541936 4.110157 12 Br 1.965627 2.870184 3.966675 4.311945 3.848996 13 H 1.089703 2.165048 3.299050 3.660533 3.222167 6 7 8 9 10 6 C 0.000000 7 H 1.084950 0.000000 8 H 2.106007 2.452363 0.000000 9 H 3.366182 4.276716 2.480012 0.000000 10 H 3.959629 5.044520 4.300410 2.399892 0.000000 11 O 3.713353 4.605129 5.196059 4.409748 2.618598 12 Br 2.796568 3.027548 4.693088 5.315977 4.810988 13 H 2.150661 2.561058 4.137196 4.708402 4.199876 11 12 13 11 O 0.000000 12 Br 3.256717 0.000000 13 H 2.654079 2.418616 0.000000 Stoichiometry C6H5BrO Framework group C1[X(C6H5BrO)] Deg. of freedom 33 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 -0.021081 -0.097153 0.708468 2 6 0 -0.810193 1.151231 0.195161 3 6 0 -2.125938 0.837901 -0.379860 4 6 0 -2.587972 -0.396470 -0.460205 5 6 0 -1.865024 -1.560869 0.023105 6 6 0 -0.648778 -1.435403 0.567679 7 1 0 -0.096904 -2.295997 0.930898 8 1 0 -2.327753 -2.542492 -0.057350 9 1 0 -3.546494 -0.554347 -0.901390 10 1 0 -2.702365 1.686522 -0.741911 11 8 0 -0.393225 2.262762 0.350276 12 35 0 1.710594 -0.157018 -0.219653 13 1 0 0.302457 0.104430 1.729321 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4724866 1.0735408 0.8093911 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A symmetry. There are 272 symmetry adapted basis functions of A symmetry. 272 basis functions, 434 primitive gaussians, 290 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 546.7858768544 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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. One-electron integrals computed using PRISM. NBasis= 272 RedAO= T EigKep= 3.37D-06 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225134/Gau-2189509.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999967 0.005165 -0.002501 -0.005739 Ang= 0.93 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2881.06834367 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0013 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 -0.005121471 0.002672946 0.004946305 2 6 0.027471559 0.007142182 -0.020774404 3 6 -0.026721755 -0.002928987 0.019931338 4 6 0.015107057 0.000324784 -0.017400479 5 6 0.001299426 -0.000292459 -0.004412469 6 6 0.002331899 0.003900464 0.003662069 7 1 -0.000925758 0.000059555 0.001405341 8 1 -0.002632163 -0.000723287 0.002415796 9 1 0.011914578 0.000525414 0.005614558 10 1 -0.000395410 -0.000739957 -0.002580253 11 8 -0.018399259 -0.000400055 0.009164158 12 35 -0.006478570 -0.012396875 -0.003657549 13 1 0.002549866 0.002856276 0.001685589 ------------------------------------------------------------------- Cartesian Forces: Max 0.027471559 RMS 0.009932933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026626485 RMS 0.005440445 Search for a local minimum. Step number 3 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -7.48D-03 DEPred=-5.78D-03 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 3.93D-01 DXNew= 8.4853D-01 1.1792D+00 Trust test= 1.29D+00 RLast= 3.93D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00996 0.01596 0.01615 0.01738 0.01997 Eigenvalues --- 0.02052 0.02295 0.02368 0.04782 0.06871 Eigenvalues --- 0.11719 0.13162 0.15611 0.15998 0.16001 Eigenvalues --- 0.16026 0.17841 0.21938 0.22239 0.24203 Eigenvalues --- 0.24945 0.30674 0.32676 0.33325 0.34297 Eigenvalues --- 0.36727 0.38196 0.38392 0.39141 0.44556 Eigenvalues --- 0.49452 0.56343 1.53853 RFO step: Lambda=-3.43200210D-03 EMin= 9.96466794D-03 Quartic linear search produced a step of -0.23791. Iteration 1 RMS(Cart)= 0.02537800 RMS(Int)= 0.00048776 Iteration 2 RMS(Cart)= 0.00061227 RMS(Int)= 0.00025636 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00025636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95466 -0.00695 -0.01203 -0.00454 -0.01661 2.93804 R2 2.80593 0.00162 0.00178 0.00036 0.00208 2.80802 R3 3.71450 0.01436 0.02644 0.06024 0.08668 3.80118 R4 2.05924 0.00006 0.00086 -0.00077 0.00009 2.05933 R5 2.77733 -0.00077 -0.02214 0.02508 0.00297 2.78030 R6 2.26249 0.02047 -0.01912 0.03329 0.01418 2.27666 R7 2.49530 0.02663 0.02684 0.02065 0.04755 2.54285 R8 2.05582 -0.00257 -0.00613 0.00184 -0.00429 2.05152 R9 2.74633 0.00034 -0.00398 0.00594 0.00199 2.74833 R10 2.01620 0.01308 0.01569 0.01590 0.03159 2.04779 R11 2.52938 0.00089 0.00080 0.00007 0.00084 2.53022 R12 2.05640 -0.00342 -0.00555 -0.00061 -0.00616 2.05024 R13 2.05026 -0.00145 -0.00199 -0.00087 -0.00286 2.04740 A1 2.06591 -0.00260 -0.00862 -0.00790 -0.01677 2.04914 A2 1.89013 -0.00011 0.00102 0.00215 0.00324 1.89337 A3 1.88568 -0.00013 0.00211 -0.01358 -0.01107 1.87460 A4 1.87570 0.00193 0.00208 0.01079 0.01299 1.88870 A5 1.96175 -0.00035 -0.01265 0.00168 -0.01115 1.95060 A6 1.75830 0.00207 0.02021 0.01052 0.03072 1.78902 A7 1.99331 0.00726 0.01391 0.01102 0.02388 2.01719 A8 2.12112 -0.00412 -0.00820 -0.00268 -0.01162 2.10950 A9 2.16567 -0.00297 -0.00498 -0.00346 -0.00918 2.15650 A10 2.13691 -0.00466 -0.00088 -0.01213 -0.01310 2.12381 A11 2.02446 0.00184 0.01220 -0.00932 0.00291 2.02737 A12 2.12182 0.00282 -0.01134 0.02148 0.01017 2.13199 A13 2.15878 -0.00564 -0.01165 -0.00276 -0.01448 2.14430 A14 2.06899 0.00432 0.00418 0.01036 0.01458 2.08357 A15 2.05541 0.00132 0.00746 -0.00760 -0.00011 2.05531 A16 2.10857 0.00091 0.00306 0.00117 0.00407 2.11264 A17 2.07902 -0.00155 -0.00205 -0.00541 -0.00739 2.07163 A18 2.09558 0.00065 -0.00102 0.00427 0.00332 2.09890 A19 2.10272 0.00474 0.00421 0.01089 0.01478 2.11750 A20 2.05797 -0.00324 0.00059 -0.01269 -0.01203 2.04594 A21 2.12241 -0.00150 -0.00477 0.00201 -0.00268 2.11973 D1 0.00406 -0.00231 0.00120 -0.06902 -0.06789 -0.06383 D2 3.06463 -0.00021 0.01927 -0.00522 0.01424 3.07887 D3 2.14277 -0.00171 -0.00138 -0.05840 -0.05996 2.08281 D4 -1.07984 0.00040 0.01669 0.00540 0.02217 -1.05768 D5 -2.25002 0.00056 0.02359 -0.05156 -0.02837 -2.27839 D6 0.81055 0.00266 0.04166 0.01224 0.05376 0.86431 D7 -0.00889 0.00161 0.00004 0.04572 0.04548 0.03659 D8 -3.13627 0.00101 -0.00337 0.02968 0.02619 -3.11009 D9 -2.15484 0.00200 0.00309 0.03941 0.04241 -2.11243 D10 1.00096 0.00140 -0.00032 0.02336 0.02311 1.02408 D11 2.20948 -0.00134 -0.01558 0.02017 0.00419 2.21366 D12 -0.91791 -0.00194 -0.01900 0.00412 -0.01511 -0.93301 D13 -0.00832 0.00189 0.00006 0.05850 0.05879 0.05047 D14 3.13653 0.00144 0.00284 0.04568 0.04883 -3.09782 D15 -3.06652 -0.00023 -0.01853 -0.00723 -0.02574 -3.09226 D16 0.07833 -0.00068 -0.01575 -0.02005 -0.03569 0.04264 D17 0.01705 -0.00071 -0.00266 -0.02194 -0.02414 -0.00709 D18 -3.12745 -0.00078 -0.00362 -0.02290 -0.02621 3.12953 D19 -3.12797 -0.00024 -0.00540 -0.00848 -0.01361 -3.14158 D20 0.01070 -0.00032 -0.00635 -0.00944 -0.01567 -0.00497 D21 -0.02163 -0.00025 0.00395 -0.00814 -0.00394 -0.02557 D22 3.11387 0.00021 0.00809 -0.00057 0.00748 3.12134 D23 3.12286 -0.00017 0.00491 -0.00721 -0.00193 3.12093 D24 -0.02483 0.00028 0.00905 0.00036 0.00948 -0.01535 D25 0.01677 -0.00020 -0.00239 -0.00599 -0.00860 0.00817 D26 -3.13956 0.00041 0.00115 0.01054 0.01144 -3.12812 D27 -3.11867 -0.00066 -0.00658 -0.01360 -0.02015 -3.13882 D28 0.00818 -0.00004 -0.00303 0.00293 -0.00011 0.00808 Item Value Threshold Converged? Maximum Force 0.026626 0.000450 NO RMS Force 0.005440 0.000300 NO Maximum Displacement 0.118314 0.001800 NO RMS Displacement 0.025394 0.001200 NO Predicted change in Energy=-2.575071D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023183 -0.008392 -0.028030 2 6 0 -0.062710 0.029408 1.523879 3 6 0 1.225873 -0.014282 2.232597 4 6 0 2.396974 -0.024658 1.569945 5 6 0 2.482449 -0.002583 0.118275 6 6 0 1.377900 0.000353 -0.638503 7 1 0 1.433952 0.004295 -1.720482 8 1 0 3.463107 0.006526 -0.345751 9 1 0 3.324488 -0.045824 2.129903 10 1 0 1.175408 -0.031003 3.316913 11 8 0 -1.128375 0.089376 2.082631 12 35 0 -0.950101 -1.643203 -0.680897 13 1 0 -0.596741 0.802990 -0.408703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554744 0.000000 3 C 2.560651 1.471270 0.000000 4 C 2.861585 2.460709 1.345620 0.000000 5 C 2.463621 2.907676 2.459568 1.454352 0.000000 6 C 1.485938 2.598480 2.875159 2.432361 1.338936 7 H 2.203366 3.573025 3.958595 3.428580 2.116701 8 H 3.454598 3.990918 3.413726 2.192602 1.084939 9 H 3.944197 3.441807 2.101363 1.083644 2.181180 10 H 3.537907 2.179807 1.085619 2.131704 3.455496 11 O 2.406353 1.204758 2.361296 3.564258 4.111594 12 Br 2.011497 2.906222 3.984556 4.346134 3.887507 13 H 1.089752 2.149067 3.311543 3.682713 3.226153 6 7 8 9 10 6 C 0.000000 7 H 1.083437 0.000000 8 H 2.105666 2.450992 0.000000 9 H 3.384584 4.289768 2.480084 0.000000 10 H 3.960721 5.044150 4.318574 2.455149 0.000000 11 O 3.700529 4.586548 5.194768 4.455167 2.616365 12 Br 2.850028 3.078748 4.723382 5.359508 4.806190 13 H 2.143885 2.546054 4.137715 4.747741 4.209070 11 12 13 11 O 0.000000 12 Br 3.266604 0.000000 13 H 2.645491 2.486526 0.000000 Stoichiometry C6H5BrO Framework group C1[X(C6H5BrO)] Deg. of freedom 33 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 -0.036163 -0.095487 0.734716 2 6 0 -0.824365 1.145785 0.229531 3 6 0 -2.117347 0.859458 -0.411446 4 6 0 -2.603086 -0.392673 -0.494617 5 6 0 -1.894478 -1.550279 0.027839 6 6 0 -0.690942 -1.422614 0.600513 7 1 0 -0.151819 -2.282012 0.980798 8 1 0 -2.357788 -2.527483 -0.058821 9 1 0 -3.565010 -0.559605 -0.964852 10 1 0 -2.656207 1.715573 -0.805484 11 8 0 -0.380559 2.257432 0.366344 12 35 0 1.728859 -0.165031 -0.227563 13 1 0 0.263524 0.105018 1.763086 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4502153 1.0507051 0.8007088 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A symmetry. There are 272 symmetry adapted basis functions of A symmetry. 272 basis functions, 434 primitive gaussians, 290 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 542.5202023060 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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. One-electron integrals computed using PRISM. NBasis= 272 RedAO= T EigKep= 3.40D-06 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225134/Gau-2189509.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999993 0.000249 0.001891 0.003228 Ang= 0.43 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2881.07085336 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0014 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 -0.001760232 0.001851646 0.004361120 2 6 0.015443173 -0.005620369 -0.011928383 3 6 -0.003606859 0.000792492 0.002299222 4 6 0.000045243 0.000553057 -0.000553580 5 6 -0.000611374 -0.000133681 -0.000161461 6 6 -0.000872243 -0.000413922 0.000588401 7 1 0.000016556 0.000325732 0.000218385 8 1 -0.001036200 0.000153061 0.000779828 9 1 0.000693523 -0.000420276 0.000451512 10 1 0.000265504 -0.000223058 -0.001674026 11 8 -0.009359868 0.003002300 0.005688494 12 35 0.001190405 0.000905188 0.000860486 13 1 -0.000407627 -0.000772172 -0.000929997 ------------------------------------------------------------------- Cartesian Forces: Max 0.015443173 RMS 0.003917006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011067015 RMS 0.001805824 Search for a local minimum. Step number 4 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.51D-03 DEPred=-2.58D-03 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 2.08D-01 DXNew= 1.4270D+00 6.2288D-01 Trust test= 9.75D-01 RLast= 2.08D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00956 0.01606 0.01622 0.01846 0.01996 Eigenvalues --- 0.02121 0.02281 0.02371 0.05121 0.06817 Eigenvalues --- 0.11454 0.14012 0.15631 0.15985 0.16002 Eigenvalues --- 0.16020 0.17665 0.21918 0.22302 0.22954 Eigenvalues --- 0.25086 0.30222 0.31945 0.33075 0.34297 Eigenvalues --- 0.36723 0.38260 0.38388 0.39217 0.45520 Eigenvalues --- 0.50944 0.56782 1.35439 RFO step: Lambda=-7.22089424D-04 EMin= 9.55505931D-03 Quartic linear search produced a step of 0.01744. Iteration 1 RMS(Cart)= 0.02084861 RMS(Int)= 0.00034794 Iteration 2 RMS(Cart)= 0.00031239 RMS(Int)= 0.00007803 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00007803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93804 -0.00541 -0.00029 -0.01741 -0.01766 2.92038 R2 2.80802 -0.00162 0.00004 -0.00480 -0.00478 2.80324 R3 3.80118 -0.00159 0.00151 -0.00082 0.00069 3.80187 R4 2.05933 -0.00002 0.00000 -0.00022 -0.00022 2.05911 R5 2.78030 -0.00285 0.00005 -0.00028 -0.00018 2.78012 R6 2.27666 0.01107 0.00025 0.01194 0.01219 2.28885 R7 2.54285 -0.00055 0.00083 0.00342 0.00426 2.54711 R8 2.05152 -0.00168 -0.00007 -0.00440 -0.00448 2.04704 R9 2.74833 -0.00053 0.00003 -0.00024 -0.00025 2.74808 R10 2.04779 0.00084 0.00055 0.00631 0.00686 2.05465 R11 2.53022 -0.00031 0.00001 -0.00034 -0.00038 2.52984 R12 2.05024 -0.00127 -0.00011 -0.00364 -0.00374 2.04650 R13 2.04740 -0.00022 -0.00005 -0.00076 -0.00081 2.04659 A1 2.04914 -0.00114 -0.00029 -0.00782 -0.00810 2.04104 A2 1.89337 -0.00022 0.00006 -0.00614 -0.00618 1.88719 A3 1.87460 0.00124 -0.00019 0.01099 0.01081 1.88541 A4 1.88870 0.00025 0.00023 -0.00299 -0.00283 1.88587 A5 1.95060 0.00005 -0.00019 0.00376 0.00353 1.95413 A6 1.78902 -0.00008 0.00054 0.00328 0.00384 1.79286 A7 2.01719 0.00318 0.00042 0.01452 0.01476 2.03196 A8 2.10950 -0.00081 -0.00020 -0.00425 -0.00482 2.10468 A9 2.15650 -0.00237 -0.00016 -0.01023 -0.01074 2.14576 A10 2.12381 -0.00118 -0.00023 -0.00755 -0.00770 2.11611 A11 2.02737 0.00079 0.00005 0.00299 0.00299 2.03036 A12 2.13199 0.00039 0.00018 0.00454 0.00467 2.13666 A13 2.14430 -0.00124 -0.00025 -0.00621 -0.00648 2.13782 A14 2.08357 0.00059 0.00025 0.00444 0.00470 2.08827 A15 2.05531 0.00065 -0.00000 0.00176 0.00176 2.05707 A16 2.11264 0.00063 0.00007 0.00457 0.00457 2.11721 A17 2.07163 -0.00058 -0.00013 -0.00490 -0.00499 2.06665 A18 2.09890 -0.00005 0.00006 0.00033 0.00042 2.09932 A19 2.11750 -0.00024 0.00026 0.00173 0.00194 2.11944 A20 2.04594 0.00015 -0.00021 -0.00178 -0.00198 2.04397 A21 2.11973 0.00009 -0.00005 0.00004 0.00001 2.11974 D1 -0.06383 0.00036 -0.00118 -0.01510 -0.01631 -0.08014 D2 3.07887 -0.00069 0.00025 -0.05924 -0.05907 3.01979 D3 2.08281 -0.00032 -0.00105 -0.02999 -0.03099 2.05182 D4 -1.05768 -0.00136 0.00039 -0.07413 -0.07376 -1.13144 D5 -2.27839 0.00008 -0.00049 -0.02385 -0.02435 -2.30273 D6 0.86431 -0.00097 0.00094 -0.06799 -0.06711 0.79720 D7 0.03659 -0.00040 0.00079 0.01668 0.01744 0.05404 D8 -3.11009 -0.00033 0.00046 0.01238 0.01282 -3.09727 D9 -2.11243 0.00051 0.00074 0.03313 0.03382 -2.07861 D10 1.02408 0.00058 0.00040 0.02883 0.02920 1.05328 D11 2.21366 0.00043 0.00007 0.02895 0.02901 2.24267 D12 -0.93301 0.00050 -0.00026 0.02466 0.02438 -0.90863 D13 0.05047 -0.00025 0.00103 0.00130 0.00236 0.05283 D14 -3.09782 -0.00018 0.00085 -0.00263 -0.00173 -3.09955 D15 -3.09226 0.00083 -0.00045 0.04678 0.04623 -3.04602 D16 0.04264 0.00090 -0.00062 0.04285 0.04214 0.08478 D17 -0.00709 0.00014 -0.00042 0.01229 0.01186 0.00477 D18 3.12953 0.00027 -0.00046 0.00905 0.00859 3.13811 D19 -3.14158 0.00007 -0.00024 0.01647 0.01622 -3.12537 D20 -0.00497 0.00020 -0.00027 0.01323 0.01294 0.00798 D21 -0.02557 -0.00001 -0.00007 -0.01085 -0.01092 -0.03648 D22 3.12134 0.00002 0.00013 -0.01123 -0.01112 3.11022 D23 3.12093 -0.00014 -0.00003 -0.00767 -0.00771 3.11322 D24 -0.01535 -0.00011 0.00017 -0.00805 -0.00791 -0.02326 D25 0.00817 0.00016 -0.00015 -0.00444 -0.00462 0.00356 D26 -3.12812 0.00009 0.00020 0.00005 0.00021 -3.12791 D27 -3.13882 0.00014 -0.00035 -0.00406 -0.00443 3.13994 D28 0.00808 0.00007 -0.00000 0.00043 0.00040 0.00848 Item Value Threshold Converged? Maximum Force 0.011067 0.000450 NO RMS Force 0.001806 0.000300 NO Maximum Displacement 0.095518 0.001800 NO RMS Displacement 0.020920 0.001200 NO Predicted change in Energy=-3.709895D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019581 -0.009440 -0.029466 2 6 0 -0.056435 0.028364 1.513601 3 6 0 1.225464 -0.022807 2.233648 4 6 0 2.399269 -0.037690 1.571286 5 6 0 2.477579 0.001224 0.119696 6 6 0 1.372925 0.012593 -0.636491 7 1 0 1.428556 0.028913 -1.717947 8 1 0 3.456472 0.016176 -0.343278 9 1 0 3.331546 -0.072457 2.129690 10 1 0 1.168746 -0.037002 3.315317 11 8 0 -1.123560 0.139922 2.075586 12 35 0 -0.920407 -1.671957 -0.661955 13 1 0 -0.614329 0.787164 -0.417911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545401 0.000000 3 C 2.564375 1.471174 0.000000 4 C 2.868121 2.457270 1.347874 0.000000 5 C 2.462543 2.892220 2.457064 1.454221 0.000000 6 C 1.483410 2.581901 2.874143 2.435198 1.338735 7 H 2.199465 3.556416 3.957148 3.430127 2.116163 8 H 3.451283 3.973495 3.408733 2.187723 1.082959 9 H 3.954117 3.445018 2.109231 1.087274 2.185123 10 H 3.536795 2.179799 1.083249 2.134440 3.453477 11 O 2.400068 1.211210 2.359953 3.563171 4.100359 12 Br 2.011861 2.893195 3.963455 4.321857 3.867405 13 H 1.089637 2.148897 3.327410 3.703925 3.235215 6 7 8 9 10 6 C 0.000000 7 H 1.083008 0.000000 8 H 2.104081 2.449964 0.000000 9 H 3.390456 4.293711 2.477707 0.000000 10 H 3.957391 5.040396 4.315302 2.466713 0.000000 11 O 3.688362 4.573458 5.181015 4.460494 2.612069 12 Br 2.845651 3.086375 4.701960 5.332053 4.780830 13 H 2.144042 2.537403 4.143841 4.774845 4.218483 11 12 13 11 O 0.000000 12 Br 3.289120 0.000000 13 H 2.625979 2.490084 0.000000 Stoichiometry C6H5BrO Framework group C1[X(C6H5BrO)] Deg. of freedom 33 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 -0.030932 -0.081913 0.748746 2 6 0 -0.822520 1.135820 0.220751 3 6 0 -2.105005 0.846657 -0.439528 4 6 0 -2.583317 -0.411086 -0.517387 5 6 0 -1.876671 -1.551612 0.043514 6 6 0 -0.684025 -1.408923 0.634654 7 1 0 -0.149982 -2.258484 1.042026 8 1 0 -2.335779 -2.529613 -0.030868 9 1 0 -3.535779 -0.594867 -1.008514 10 1 0 -2.639331 1.697348 -0.844805 11 8 0 -0.409711 2.261316 0.393596 12 35 0 1.722170 -0.163216 -0.234926 13 1 0 0.277433 0.133983 1.771295 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4327129 1.0560606 0.8074712 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A symmetry. There are 272 symmetry adapted basis functions of A symmetry. 272 basis functions, 434 primitive gaussians, 290 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 543.0264696742 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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. One-electron integrals computed using PRISM. NBasis= 272 RedAO= T EigKep= 3.36D-06 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225134/Gau-2189509.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999994 0.002712 0.000362 -0.002277 Ang= 0.41 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2881.07132573 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0014 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 -0.000460709 0.000663264 0.003514921 2 6 0.006573624 0.001089468 -0.004049421 3 6 -0.001240067 -0.001495782 -0.001945914 4 6 -0.000688435 0.000540902 0.001695525 5 6 -0.000341221 -0.000574051 0.000507336 6 6 -0.000150379 -0.000530446 -0.000503460 7 1 0.000329294 0.000339706 -0.000090504 8 1 0.000062927 0.000159632 -0.000162070 9 1 -0.001498073 0.000290756 -0.000750988 10 1 0.000104754 -0.000490596 -0.000341006 11 8 -0.002853871 0.000635487 0.001881131 12 35 0.000757257 0.000505906 0.000461052 13 1 -0.000595101 -0.001134246 -0.000216602 ------------------------------------------------------------------- Cartesian Forces: Max 0.006573624 RMS 0.001637955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003445737 RMS 0.000899553 Search for a local minimum. Step number 5 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -4.72D-04 DEPred=-3.71D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 1.4270D+00 4.7939D-01 Trust test= 1.27D+00 RLast= 1.60D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00550 0.01603 0.01629 0.01902 0.01951 Eigenvalues --- 0.02219 0.02343 0.02803 0.05057 0.06890 Eigenvalues --- 0.11533 0.14030 0.15767 0.15974 0.16015 Eigenvalues --- 0.16100 0.17491 0.21551 0.22125 0.22819 Eigenvalues --- 0.25009 0.29130 0.31321 0.33423 0.34365 Eigenvalues --- 0.36735 0.38330 0.38461 0.39209 0.46551 Eigenvalues --- 0.53775 0.58550 1.32015 RFO step: Lambda=-5.74764071D-04 EMin= 5.50022663D-03 Quartic linear search produced a step of 0.44082. Iteration 1 RMS(Cart)= 0.04346853 RMS(Int)= 0.00104141 Iteration 2 RMS(Cart)= 0.00115256 RMS(Int)= 0.00023372 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00023372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92038 -0.00323 -0.00778 -0.02048 -0.02839 2.89200 R2 2.80324 0.00000 -0.00211 -0.00118 -0.00335 2.79988 R3 3.80187 -0.00092 0.00030 -0.00001 0.00029 3.80216 R4 2.05911 -0.00041 -0.00010 -0.00192 -0.00202 2.05710 R5 2.78012 -0.00324 -0.00008 -0.00387 -0.00401 2.77611 R6 2.28885 0.00345 0.00537 0.01215 0.01752 2.30638 R7 2.54711 -0.00240 0.00188 -0.00345 -0.00150 2.54561 R8 2.04704 -0.00034 -0.00197 -0.00252 -0.00450 2.04254 R9 2.74808 -0.00029 -0.00011 0.00027 0.00030 2.74838 R10 2.05465 -0.00168 0.00302 -0.00286 0.00017 2.05482 R11 2.52984 -0.00031 -0.00017 -0.00039 -0.00050 2.52934 R12 2.04650 0.00013 -0.00165 -0.00089 -0.00254 2.04396 R13 2.04659 0.00011 -0.00036 0.00005 -0.00030 2.04629 A1 2.04104 -0.00001 -0.00357 -0.00497 -0.00927 2.03177 A2 1.88719 -0.00018 -0.00272 -0.00752 -0.01039 1.87680 A3 1.88541 0.00015 0.00477 0.00806 0.01319 1.89860 A4 1.88587 -0.00019 -0.00125 -0.00586 -0.00708 1.87879 A5 1.95413 0.00031 0.00156 0.01081 0.01251 1.96664 A6 1.79286 -0.00013 0.00169 -0.00086 0.00085 1.79371 A7 2.03196 0.00096 0.00651 0.00965 0.01527 2.04723 A8 2.10468 -0.00009 -0.00212 -0.00107 -0.00306 2.10162 A9 2.14576 -0.00084 -0.00473 -0.00697 -0.01157 2.13419 A10 2.11611 0.00014 -0.00339 -0.00610 -0.00997 2.10614 A11 2.03036 0.00003 0.00132 0.00119 0.00263 2.03299 A12 2.13666 -0.00017 0.00206 0.00469 0.00684 2.14351 A13 2.13782 0.00004 -0.00286 -0.00296 -0.00602 2.13180 A14 2.08827 -0.00015 0.00207 0.00231 0.00448 2.09275 A15 2.05707 0.00011 0.00078 0.00062 0.00149 2.05856 A16 2.11721 -0.00027 0.00201 0.00164 0.00348 2.12068 A17 2.06665 0.00026 -0.00220 -0.00143 -0.00354 2.06311 A18 2.09932 0.00001 0.00019 -0.00022 0.00005 2.09938 A19 2.11944 -0.00088 0.00085 -0.00205 -0.00158 2.11786 A20 2.04397 0.00078 -0.00087 0.00253 0.00183 2.04580 A21 2.11974 0.00011 0.00000 -0.00051 -0.00032 2.11941 D1 -0.08014 -0.00040 -0.00719 -0.07444 -0.08182 -0.16195 D2 3.01979 0.00013 -0.02604 -0.03248 -0.05848 2.96131 D3 2.05182 -0.00080 -0.01366 -0.09178 -0.10562 1.94620 D4 -1.13144 -0.00027 -0.03251 -0.04982 -0.08228 -1.21372 D5 -2.30273 -0.00096 -0.01073 -0.09250 -0.10341 -2.40614 D6 0.79720 -0.00043 -0.02958 -0.05054 -0.08007 0.71712 D7 0.05404 -0.00009 0.00769 0.04119 0.04858 0.10261 D8 -3.09727 -0.00000 0.00565 0.03701 0.04248 -3.05479 D9 -2.07861 0.00030 0.01491 0.05938 0.07413 -2.00448 D10 1.05328 0.00039 0.01287 0.05520 0.06803 1.12130 D11 2.24267 0.00040 0.01279 0.05814 0.07071 2.31338 D12 -0.90863 0.00049 0.01075 0.05396 0.06461 -0.84402 D13 0.05283 0.00068 0.00104 0.06935 0.07054 0.12338 D14 -3.09955 0.00049 -0.00076 0.04686 0.04645 -3.05310 D15 -3.04602 0.00012 0.02038 0.02614 0.04650 -2.99952 D16 0.08478 -0.00007 0.01858 0.00366 0.02241 0.10719 D17 0.00477 -0.00050 0.00523 -0.02784 -0.02217 -0.01740 D18 3.13811 -0.00037 0.00379 -0.03220 -0.02812 3.11000 D19 -3.12537 -0.00029 0.00715 -0.00394 0.00352 -3.12184 D20 0.00798 -0.00017 0.00571 -0.00830 -0.00242 0.00556 D21 -0.03648 0.00005 -0.00481 -0.01045 -0.01501 -0.05149 D22 3.11022 0.00008 -0.00490 -0.00939 -0.01431 3.09591 D23 3.11322 -0.00008 -0.00340 -0.00617 -0.00919 3.10403 D24 -0.02326 -0.00004 -0.00349 -0.00511 -0.00849 -0.03175 D25 0.00356 0.00025 -0.00204 0.00159 -0.00062 0.00294 D26 -3.12791 0.00015 0.00009 0.00593 0.00573 -3.12218 D27 3.13994 0.00021 -0.00195 0.00051 -0.00134 3.13860 D28 0.00848 0.00011 0.00018 0.00485 0.00500 0.01348 Item Value Threshold Converged? Maximum Force 0.003446 0.000450 NO RMS Force 0.000900 0.000300 NO Maximum Displacement 0.167603 0.001800 NO RMS Displacement 0.043485 0.001200 NO Predicted change in Energy=-3.501257D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016545 -0.003239 -0.030509 2 6 0 -0.046527 0.066039 1.497000 3 6 0 1.221894 -0.046682 2.229474 4 6 0 2.396824 -0.061938 1.570740 5 6 0 2.471557 0.009520 0.120042 6 6 0 1.367904 0.035711 -0.636771 7 1 0 1.424995 0.071002 -1.717536 8 1 0 3.449726 0.035937 -0.340806 9 1 0 3.329555 -0.116123 2.127006 10 1 0 1.154392 -0.081311 3.307676 11 8 0 -1.114723 0.228614 2.064543 12 35 0 -0.856085 -1.725831 -0.595666 13 1 0 -0.650651 0.751304 -0.443419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530379 0.000000 3 C 2.561694 1.469053 0.000000 4 C 2.869350 2.447810 1.347079 0.000000 5 C 2.459657 2.870532 2.452451 1.454378 0.000000 6 C 1.481634 2.560178 2.871144 2.437481 1.338471 7 H 2.198933 3.535342 3.953984 3.431455 2.115601 8 H 3.447398 3.949965 3.402411 2.184535 1.081616 9 H 3.955205 3.439189 2.111292 1.087362 2.186287 10 H 3.527644 2.177721 1.080868 2.135640 3.450244 11 O 2.392230 1.220483 2.358552 3.557979 4.085399 12 Br 2.012016 2.871486 3.888310 4.247737 3.820587 13 H 1.088569 2.144709 3.359697 3.742366 3.258208 6 7 8 9 10 6 C 0.000000 7 H 1.082848 0.000000 8 H 2.102756 2.448704 0.000000 9 H 3.392579 4.294516 2.475411 0.000000 10 H 3.951954 5.034798 4.312044 2.475182 0.000000 11 O 3.673927 4.558413 5.163044 4.458066 2.605824 12 Br 2.837401 3.112962 4.659269 5.246302 4.688555 13 H 2.150354 2.528734 4.163578 4.816799 4.245249 11 12 13 11 O 0.000000 12 Br 3.311111 0.000000 13 H 2.603543 2.490298 0.000000 Stoichiometry C6H5BrO Framework group C1[X(C6H5BrO)] Deg. of freedom 33 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 -0.024534 -0.061691 0.784364 2 6 0 -0.819614 1.126464 0.238291 3 6 0 -2.052744 0.828594 -0.502505 4 6 0 -2.529880 -0.429597 -0.565102 5 6 0 -1.849469 -1.547623 0.069149 6 6 0 -0.679752 -1.387882 0.699822 7 1 0 -0.165460 -2.224352 1.156310 8 1 0 -2.311278 -2.524217 0.015390 9 1 0 -3.459407 -0.631311 -1.092024 10 1 0 -2.558615 1.670037 -0.954551 11 8 0 -0.438786 2.268746 0.437638 12 35 0 1.697926 -0.165306 -0.250336 13 1 0 0.313603 0.175989 1.791415 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3863828 1.0769456 0.8275803 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A symmetry. There are 272 symmetry adapted basis functions of A symmetry. 272 basis functions, 434 primitive gaussians, 290 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 544.8934170679 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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. One-electron integrals computed using PRISM. NBasis= 272 RedAO= T EigKep= 3.58D-06 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225134/Gau-2189509.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004297 0.001073 -0.001464 Ang= 0.53 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2881.07171869 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0014 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 0.001143352 0.001489610 0.000544606 2 6 -0.006005870 -0.000417742 0.007374579 3 6 -0.000867102 -0.000386460 -0.004343078 4 6 -0.000178831 0.000693132 0.001477342 5 6 0.000304027 -0.000290402 0.001037817 6 6 0.000059868 0.000041479 -0.001522971 7 1 0.000363793 0.000284743 -0.000178959 8 1 0.000831447 -0.000000647 -0.000795097 9 1 -0.001597969 -0.000057135 -0.000833519 10 1 0.000080241 -0.000286288 0.001028752 11 8 0.006315163 0.000449052 -0.003671061 12 35 -0.000027450 -0.000577125 -0.000005695 13 1 -0.000420669 -0.000942216 -0.000112715 ------------------------------------------------------------------- Cartesian Forces: Max 0.007374579 RMS 0.002156846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007174527 RMS 0.001145727 Search for a local minimum. Step number 6 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 DE= -3.93D-04 DEPred=-3.50D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.88D-01 DXNew= 1.4270D+00 8.6282D-01 Trust test= 1.12D+00 RLast= 2.88D-01 DXMaxT set to 8.63D-01 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00322 0.01594 0.01623 0.01869 0.01958 Eigenvalues --- 0.02217 0.02349 0.03157 0.05045 0.07097 Eigenvalues --- 0.11551 0.13767 0.15732 0.15982 0.16013 Eigenvalues --- 0.16081 0.17202 0.22041 0.22177 0.24897 Eigenvalues --- 0.26032 0.30734 0.31802 0.34068 0.34923 Eigenvalues --- 0.36754 0.38381 0.39176 0.39612 0.44704 Eigenvalues --- 0.53600 0.57471 1.57982 RFO step: Lambda=-2.78251584D-04 EMin= 3.21806873D-03 Quartic linear search produced a step of 0.18748. Iteration 1 RMS(Cart)= 0.03403237 RMS(Int)= 0.00061086 Iteration 2 RMS(Cart)= 0.00065051 RMS(Int)= 0.00012594 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00012594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89200 0.00115 -0.00532 -0.00509 -0.01052 2.88148 R2 2.79988 0.00114 -0.00063 0.00244 0.00176 2.80165 R3 3.80216 0.00051 0.00006 0.01016 0.01022 3.81237 R4 2.05710 -0.00035 -0.00038 -0.00138 -0.00175 2.05534 R5 2.77611 -0.00263 -0.00075 -0.00564 -0.00644 2.76967 R6 2.30638 -0.00717 0.00329 0.00151 0.00479 2.31117 R7 2.54561 -0.00104 -0.00028 0.00142 0.00120 2.54681 R8 2.04254 0.00103 -0.00084 0.00095 0.00011 2.04265 R9 2.74838 -0.00003 0.00006 0.00030 0.00046 2.74883 R10 2.05482 -0.00179 0.00003 -0.00250 -0.00246 2.05235 R11 2.52934 0.00021 -0.00009 0.00060 0.00056 2.52990 R12 2.04396 0.00109 -0.00048 0.00140 0.00092 2.04488 R13 2.04629 0.00021 -0.00006 0.00018 0.00012 2.04641 A1 2.03177 0.00107 -0.00174 0.00074 -0.00149 2.03027 A2 1.87680 -0.00046 -0.00195 -0.00624 -0.00818 1.86861 A3 1.89860 -0.00027 0.00247 0.00490 0.00755 1.90615 A4 1.87879 -0.00027 -0.00133 -0.00383 -0.00507 1.87371 A5 1.96664 -0.00018 0.00235 0.00465 0.00707 1.97372 A6 1.79371 -0.00004 0.00016 -0.00134 -0.00118 1.79253 A7 2.04723 -0.00141 0.00286 -0.00152 0.00084 2.04806 A8 2.10162 0.00035 -0.00057 0.00017 -0.00023 2.10139 A9 2.13419 0.00106 -0.00217 0.00100 -0.00101 2.13318 A10 2.10614 0.00118 -0.00187 -0.00029 -0.00246 2.10367 A11 2.03299 -0.00043 0.00049 0.00025 0.00080 2.03379 A12 2.14351 -0.00076 0.00128 -0.00042 0.00091 2.14441 A13 2.13180 0.00087 -0.00113 0.00030 -0.00093 2.13087 A14 2.09275 -0.00054 0.00084 0.00018 0.00107 2.09382 A15 2.05856 -0.00032 0.00028 -0.00050 -0.00017 2.05839 A16 2.12068 -0.00081 0.00065 -0.00161 -0.00105 2.11963 A17 2.06311 0.00078 -0.00066 0.00206 0.00144 2.06456 A18 2.09938 0.00003 0.00001 -0.00046 -0.00040 2.09897 A19 2.11786 -0.00091 -0.00030 -0.00287 -0.00343 2.11443 A20 2.04580 0.00082 0.00034 0.00336 0.00381 2.04961 A21 2.11941 0.00009 -0.00006 -0.00060 -0.00055 2.11886 D1 -0.16195 -0.00012 -0.01534 -0.04013 -0.05554 -0.21749 D2 2.96131 -0.00048 -0.01096 -0.06128 -0.07225 2.88906 D3 1.94620 -0.00011 -0.01980 -0.04939 -0.06927 1.87693 D4 -1.21372 -0.00047 -0.01543 -0.07054 -0.08598 -1.29970 D5 -2.40614 -0.00050 -0.01939 -0.05167 -0.07111 -2.47725 D6 0.71712 -0.00087 -0.01501 -0.07282 -0.08782 0.62930 D7 0.10261 0.00003 0.00911 0.03091 0.03990 0.14252 D8 -3.05479 0.00002 0.00796 0.02295 0.03085 -3.02394 D9 -2.00448 0.00012 0.01390 0.04146 0.05532 -1.94917 D10 1.12130 0.00011 0.01275 0.03350 0.04626 1.16756 D11 2.31338 0.00042 0.01326 0.04290 0.05606 2.36944 D12 -0.84402 0.00041 0.01211 0.03494 0.04700 -0.79702 D13 0.12338 0.00017 0.01323 0.02699 0.04022 0.16360 D14 -3.05310 0.00005 0.00871 0.01280 0.02159 -3.03151 D15 -2.99952 0.00055 0.00872 0.04857 0.05725 -2.94227 D16 0.10719 0.00042 0.00420 0.03438 0.03862 0.14581 D17 -0.01740 -0.00021 -0.00416 -0.00253 -0.00655 -0.02395 D18 3.11000 -0.00004 -0.00527 -0.00360 -0.00876 3.10124 D19 -3.12184 -0.00008 0.00066 0.01257 0.01330 -3.10854 D20 0.00556 0.00008 -0.00045 0.01150 0.01110 0.01665 D21 -0.05149 0.00001 -0.00281 -0.00863 -0.01134 -0.06283 D22 3.09591 0.00009 -0.00268 -0.00726 -0.00993 3.08598 D23 3.10403 -0.00016 -0.00172 -0.00759 -0.00918 3.09485 D24 -0.03175 -0.00007 -0.00159 -0.00622 -0.00777 -0.03952 D25 0.00294 0.00005 -0.00012 -0.00693 -0.00708 -0.00414 D26 -3.12218 0.00006 0.00107 0.00133 0.00230 -3.11988 D27 3.13860 -0.00003 -0.00025 -0.00832 -0.00851 3.13009 D28 0.01348 -0.00002 0.00094 -0.00006 0.00087 0.01435 Item Value Threshold Converged? Maximum Force 0.007175 0.000450 NO RMS Force 0.001146 0.000300 NO Maximum Displacement 0.149318 0.001800 NO RMS Displacement 0.034067 0.001200 NO Predicted change in Energy=-1.579978D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015314 -0.002937 -0.028927 2 6 0 -0.044655 0.084175 1.492215 3 6 0 1.215737 -0.064559 2.225298 4 6 0 2.392215 -0.081023 1.568061 5 6 0 2.469168 0.016482 0.118755 6 6 0 1.365628 0.056214 -0.638155 7 1 0 1.423822 0.108773 -1.718224 8 1 0 3.447816 0.049908 -0.341765 9 1 0 3.322792 -0.153914 2.123249 10 1 0 1.145309 -0.106250 3.303121 11 8 0 -1.105670 0.307630 2.057982 12 35 0 -0.804694 -1.769976 -0.553473 13 1 0 -0.677374 0.718482 -0.456361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524814 0.000000 3 C 2.554671 1.465646 0.000000 4 C 2.864634 2.443640 1.347714 0.000000 5 C 2.458371 2.865358 2.452586 1.454619 0.000000 6 C 1.482567 2.555025 2.869915 2.437233 1.338765 7 H 2.202294 3.530432 3.952810 3.431250 2.115599 8 H 3.447134 3.944871 3.403688 2.186063 1.082104 9 H 3.948933 3.434325 2.111417 1.086058 2.185339 10 H 3.519959 2.175237 1.080926 2.136784 3.450776 11 O 2.389193 1.223019 2.356999 3.553346 4.077356 12 Br 2.017422 2.863630 3.835642 4.192099 3.789656 13 H 1.087641 2.144674 3.374658 3.762961 3.274796 6 7 8 9 10 6 C 0.000000 7 H 1.082912 0.000000 8 H 2.103187 2.448399 0.000000 9 H 3.391164 4.293251 2.476584 0.000000 10 H 3.950771 5.033658 4.314061 2.477056 0.000000 11 O 3.666016 4.549462 5.153585 4.452927 2.605489 12 Br 2.837682 3.138890 4.630404 5.178092 4.630746 13 H 2.155344 2.525682 4.180589 4.839090 4.258646 11 12 13 11 O 0.000000 12 Br 3.350631 0.000000 13 H 2.583439 2.493605 0.000000 Stoichiometry C6H5BrO Framework group C1[X(C6H5BrO)] Deg. of freedom 33 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 -0.023537 -0.039515 0.806413 2 6 0 -0.823057 1.126772 0.235800 3 6 0 -2.014938 0.803700 -0.553606 4 6 0 -2.482521 -0.459380 -0.601861 5 6 0 -1.822535 -1.554730 0.091351 6 6 0 -0.674458 -1.370549 0.754892 7 1 0 -0.173408 -2.190630 1.254008 8 1 0 -2.279725 -2.534803 0.054160 9 1 0 -3.387826 -0.681790 -1.159067 10 1 0 -2.511568 1.631991 -1.039089 11 8 0 -0.488846 2.279673 0.470109 12 35 0 1.685053 -0.163508 -0.259109 13 1 0 0.332703 0.222834 1.800006 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3415629 1.0894531 0.8402876 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A symmetry. There are 272 symmetry adapted basis functions of A symmetry. 272 basis functions, 434 primitive gaussians, 290 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 545.5151885773 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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. One-electron integrals computed using PRISM. NBasis= 272 RedAO= T EigKep= 3.91D-06 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225134/Gau-2189509.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999979 0.005150 0.001767 -0.003620 Ang= 0.75 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2881.07194257 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0014 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 0.001705379 0.000877508 -0.001728574 2 6 -0.009214505 0.002643953 0.009086668 3 6 0.000854366 -0.000946050 -0.003592861 4 6 -0.000994448 0.000462112 0.001112346 5 6 0.000411627 -0.000289172 0.000999632 6 6 -0.000412001 -0.000314836 -0.000997978 7 1 0.000064406 0.000205317 -0.000103485 8 1 0.000580689 0.000066672 -0.000513172 9 1 -0.000923023 0.000179709 -0.000329536 10 1 0.000251476 -0.000415587 0.000971574 11 8 0.008205751 -0.001342312 -0.005061063 12 35 -0.000046909 -0.000353889 0.000087121 13 1 -0.000482808 -0.000773426 0.000069328 ------------------------------------------------------------------- Cartesian Forces: Max 0.009214505 RMS 0.002769700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009705277 RMS 0.001371916 Search for a local minimum. Step number 7 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -2.24D-04 DEPred=-1.58D-04 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 2.34D-01 DXNew= 1.4511D+00 7.0147D-01 Trust test= 1.42D+00 RLast= 2.34D-01 DXMaxT set to 8.63D-01 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00200 0.01587 0.01624 0.01843 0.01958 Eigenvalues --- 0.02214 0.02349 0.03329 0.04990 0.07168 Eigenvalues --- 0.11673 0.13771 0.15680 0.16009 0.16021 Eigenvalues --- 0.16139 0.17082 0.22038 0.22138 0.24693 Eigenvalues --- 0.25667 0.31165 0.33707 0.34343 0.35494 Eigenvalues --- 0.36745 0.38438 0.39087 0.39296 0.44639 Eigenvalues --- 0.50556 0.57005 1.68124 RFO step: Lambda=-2.01597458D-04 EMin= 2.00250911D-03 Quartic linear search produced a step of 0.79920. Iteration 1 RMS(Cart)= 0.04320719 RMS(Int)= 0.00097400 Iteration 2 RMS(Cart)= 0.00107779 RMS(Int)= 0.00023446 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00023446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88148 0.00235 -0.00840 0.00351 -0.00511 2.87637 R2 2.80165 0.00024 0.00141 -0.00177 -0.00042 2.80123 R3 3.81237 0.00031 0.00816 0.00110 0.00927 3.82164 R4 2.05534 -0.00023 -0.00140 -0.00066 -0.00206 2.05328 R5 2.76967 -0.00088 -0.00514 -0.00218 -0.00745 2.76222 R6 2.31117 -0.00971 0.00383 -0.00398 -0.00015 2.31102 R7 2.54681 -0.00150 0.00096 -0.00335 -0.00232 2.54449 R8 2.04265 0.00097 0.00009 0.00123 0.00132 2.04398 R9 2.74883 -0.00007 0.00036 -0.00034 0.00023 2.74906 R10 2.05235 -0.00097 -0.00197 -0.00032 -0.00229 2.05006 R11 2.52990 0.00047 0.00044 0.00122 0.00181 2.53171 R12 2.04488 0.00075 0.00074 0.00051 0.00124 2.04612 R13 2.04641 0.00012 0.00010 -0.00005 0.00005 2.04646 A1 2.03027 0.00079 -0.00119 0.00059 -0.00159 2.02868 A2 1.86861 -0.00045 -0.00654 -0.00635 -0.01278 1.85583 A3 1.90615 -0.00037 0.00604 0.00348 0.00974 1.91589 A4 1.87371 -0.00012 -0.00406 -0.00285 -0.00673 1.86698 A5 1.97372 0.00010 0.00565 0.00699 0.01278 1.98649 A6 1.79253 -0.00008 -0.00094 -0.00350 -0.00444 1.78809 A7 2.04806 -0.00156 0.00067 -0.00440 -0.00465 2.04341 A8 2.10139 0.00007 -0.00019 -0.00056 -0.00034 2.10104 A9 2.13318 0.00150 -0.00081 0.00534 0.00495 2.13813 A10 2.10367 0.00094 -0.00197 0.00003 -0.00263 2.10104 A11 2.03379 -0.00013 0.00064 0.00278 0.00354 2.03732 A12 2.14441 -0.00082 0.00073 -0.00335 -0.00249 2.14192 A13 2.13087 0.00085 -0.00074 0.00110 0.00014 2.13101 A14 2.09382 -0.00062 0.00086 -0.00186 -0.00089 2.09293 A15 2.05839 -0.00023 -0.00014 0.00075 0.00073 2.05912 A16 2.11963 -0.00045 -0.00084 -0.00050 -0.00149 2.11815 A17 2.06456 0.00045 0.00115 0.00066 0.00189 2.06645 A18 2.09897 0.00000 -0.00032 -0.00018 -0.00043 2.09855 A19 2.11443 -0.00061 -0.00274 -0.00249 -0.00565 2.10878 A20 2.04961 0.00037 0.00305 0.00073 0.00396 2.05357 A21 2.11886 0.00024 -0.00044 0.00181 0.00156 2.12042 D1 -0.21749 -0.00021 -0.04439 -0.03123 -0.07567 -0.29316 D2 2.88906 -0.00004 -0.05774 -0.01916 -0.07697 2.81208 D3 1.87693 -0.00019 -0.05536 -0.03927 -0.09468 1.78225 D4 -1.29970 -0.00002 -0.06872 -0.02720 -0.09598 -1.39568 D5 -2.47725 -0.00068 -0.05683 -0.04481 -0.10164 -2.57889 D6 0.62930 -0.00050 -0.07019 -0.03274 -0.10295 0.52636 D7 0.14252 -0.00001 0.03189 0.01322 0.04499 0.18751 D8 -3.02394 0.00003 0.02465 0.01517 0.03976 -2.98418 D9 -1.94917 0.00015 0.04421 0.02315 0.06734 -1.88183 D10 1.16756 0.00019 0.03697 0.02511 0.06210 1.22967 D11 2.36944 0.00027 0.04480 0.02545 0.07014 2.43958 D12 -0.79702 0.00031 0.03757 0.02740 0.06491 -0.73211 D13 0.16360 0.00039 0.03214 0.03290 0.06494 0.22854 D14 -3.03151 0.00021 0.01726 0.02177 0.03896 -2.99255 D15 -2.94227 0.00024 0.04575 0.02073 0.06639 -2.87588 D16 0.14581 0.00006 0.03087 0.00960 0.04041 0.18623 D17 -0.02395 -0.00042 -0.00524 -0.01590 -0.02108 -0.04503 D18 3.10124 -0.00028 -0.00700 -0.01601 -0.02292 3.07832 D19 -3.10854 -0.00026 0.01063 -0.00424 0.00632 -3.10222 D20 0.01665 -0.00012 0.00887 -0.00436 0.00447 0.02112 D21 -0.06283 -0.00003 -0.00906 -0.00431 -0.01329 -0.07611 D22 3.08598 0.00009 -0.00794 -0.00253 -0.01043 3.07555 D23 3.09485 -0.00016 -0.00734 -0.00418 -0.01146 3.08339 D24 -0.03952 -0.00004 -0.00621 -0.00240 -0.00861 -0.04813 D25 -0.00414 0.00019 -0.00566 0.00481 -0.00085 -0.00499 D26 -3.11988 0.00014 0.00184 0.00280 0.00456 -3.11532 D27 3.13009 0.00007 -0.00680 0.00300 -0.00375 3.12635 D28 0.01435 0.00003 0.00070 0.00099 0.00166 0.01602 Item Value Threshold Converged? Maximum Force 0.009705 0.000450 NO RMS Force 0.001372 0.000300 NO Maximum Displacement 0.182261 0.001800 NO RMS Displacement 0.043282 0.001200 NO Predicted change in Energy=-1.739779D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014974 0.000565 -0.028905 2 6 0 -0.042545 0.114525 1.487843 3 6 0 1.206979 -0.089653 2.218312 4 6 0 2.383792 -0.103360 1.564131 5 6 0 2.465555 0.025977 0.117460 6 6 0 1.362650 0.078841 -0.641266 7 1 0 1.421190 0.150912 -1.720218 8 1 0 3.445451 0.069801 -0.341078 9 1 0 3.310747 -0.196488 2.119979 10 1 0 1.136341 -0.149339 3.295977 11 8 0 -1.090911 0.404078 2.047016 12 35 0 -0.738848 -1.818102 -0.491519 13 1 0 -0.709969 0.675246 -0.475956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522110 0.000000 3 C 2.545388 1.461706 0.000000 4 C 2.856548 2.437295 1.346488 0.000000 5 C 2.455080 2.859433 2.451727 1.454742 0.000000 6 C 1.482345 2.551265 2.868765 2.437152 1.339723 7 H 2.204674 3.526401 3.951680 3.431940 2.117396 8 H 3.445348 3.938664 3.403919 2.187905 1.082762 9 H 3.939373 3.426499 2.108773 1.084843 2.184932 10 H 3.512090 2.174567 1.081625 2.134839 3.449712 11 O 2.386472 1.222942 2.356568 3.544606 4.063816 12 Br 2.022327 2.852675 3.757254 4.113018 3.746956 13 H 1.086550 2.148574 3.393942 3.786759 3.295094 6 7 8 9 10 6 C 0.000000 7 H 1.082939 0.000000 8 H 2.104342 2.450763 0.000000 9 H 3.390482 4.293976 2.479084 0.000000 10 H 3.950337 5.033239 4.313720 2.472495 0.000000 11 O 3.654122 4.535063 5.137443 4.443039 2.612820 12 Br 2.834980 3.170564 4.592947 5.084169 4.543812 13 H 2.163048 2.522886 4.201461 4.864664 4.279752 11 12 13 11 O 0.000000 12 Br 3.392077 0.000000 13 H 2.565938 2.493564 0.000000 Stoichiometry C6H5BrO Framework group C1[X(C6H5BrO)] Deg. of freedom 33 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 -0.022561 -0.014395 0.835963 2 6 0 -0.828123 1.129638 0.236732 3 6 0 -1.957634 0.771328 -0.619074 4 6 0 -2.416920 -0.494117 -0.646191 5 6 0 -1.788949 -1.560911 0.117925 6 6 0 -0.667621 -1.348929 0.819741 7 1 0 -0.185102 -2.147274 1.369813 8 1 0 -2.244373 -2.543097 0.101362 9 1 0 -3.291970 -0.739518 -1.238602 10 1 0 -2.437549 1.579142 -1.154828 11 8 0 -0.548827 2.289666 0.504904 12 35 0 1.665161 -0.161102 -0.268518 13 1 0 0.359822 0.276306 1.810574 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2889127 1.1089443 0.8595605 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A symmetry. There are 272 symmetry adapted basis functions of A symmetry. 272 basis functions, 434 primitive gaussians, 290 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 546.8355493963 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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. One-electron integrals computed using PRISM. NBasis= 272 RedAO= T EigKep= 4.54D-06 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225134/Gau-2189509.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999967 0.006396 0.002598 -0.004309 Ang= 0.93 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2881.07214645 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0014 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 0.001632382 0.000264381 -0.002835258 2 6 -0.010437043 0.003291733 0.007271951 3 6 0.001531353 -0.000591769 -0.000572867 4 6 -0.000202949 0.000221982 -0.000093358 5 6 0.000347280 -0.000001475 0.000360392 6 6 -0.000296373 -0.000002345 -0.000054715 7 1 -0.000036844 0.000044111 -0.000039058 8 1 0.000225909 -0.000003370 -0.000172737 9 1 -0.000188401 0.000053731 -0.000037804 10 1 0.000208427 -0.000272188 0.000543216 11 8 0.007808387 -0.002149081 -0.004650075 12 35 -0.000442521 -0.000730767 0.000012996 13 1 -0.000149609 -0.000124944 0.000267317 ------------------------------------------------------------------- Cartesian Forces: Max 0.010437043 RMS 0.002657723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009328653 RMS 0.001282990 Search for a local minimum. Step number 8 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -2.04D-04 DEPred=-1.74D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.93D-01 DXNew= 1.4511D+00 8.7992D-01 Trust test= 1.17D+00 RLast= 2.93D-01 DXMaxT set to 8.80D-01 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.01584 0.01622 0.01835 0.01959 Eigenvalues --- 0.02218 0.02350 0.03319 0.04969 0.07265 Eigenvalues --- 0.11792 0.13804 0.15582 0.16003 0.16016 Eigenvalues --- 0.16136 0.16935 0.21989 0.22094 0.23836 Eigenvalues --- 0.25260 0.30945 0.32846 0.34306 0.35579 Eigenvalues --- 0.36747 0.38437 0.38681 0.39164 0.44731 Eigenvalues --- 0.51236 0.57494 1.55808 RFO step: Lambda=-9.91549358D-05 EMin= 2.47374284D-03 Quartic linear search produced a step of 0.23648. Iteration 1 RMS(Cart)= 0.01003534 RMS(Int)= 0.00007440 Iteration 2 RMS(Cart)= 0.00006416 RMS(Int)= 0.00004959 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87637 0.00260 -0.00121 0.00697 0.00571 2.88208 R2 2.80123 -0.00008 -0.00010 0.00009 -0.00001 2.80121 R3 3.82164 0.00082 0.00219 0.00439 0.00658 3.82823 R4 2.05328 -0.00009 -0.00049 -0.00012 -0.00061 2.05268 R5 2.76222 0.00148 -0.00176 0.00124 -0.00055 2.76167 R6 2.31102 -0.00933 -0.00003 -0.00599 -0.00603 2.30500 R7 2.54449 -0.00003 -0.00055 0.00029 -0.00025 2.54425 R8 2.04398 0.00054 0.00031 0.00102 0.00133 2.04530 R9 2.74906 -0.00006 0.00005 -0.00050 -0.00040 2.74866 R10 2.05006 -0.00018 -0.00054 -0.00117 -0.00172 2.04834 R11 2.53171 0.00026 0.00043 0.00012 0.00058 2.53229 R12 2.04612 0.00028 0.00029 0.00058 0.00088 2.04700 R13 2.04646 0.00004 0.00001 0.00012 0.00013 2.04659 A1 2.02868 0.00043 -0.00038 0.00244 0.00186 2.03054 A2 1.85583 -0.00040 -0.00302 -0.00128 -0.00427 1.85157 A3 1.91589 -0.00041 0.00230 -0.00268 -0.00035 1.91555 A4 1.86698 0.00025 -0.00159 0.00224 0.00068 1.86767 A5 1.98649 0.00007 0.00302 -0.00015 0.00290 1.98939 A6 1.78809 -0.00000 -0.00105 -0.00085 -0.00191 1.78619 A7 2.04341 -0.00131 -0.00110 -0.00461 -0.00589 2.03752 A8 2.10104 0.00016 -0.00008 0.00096 0.00097 2.10201 A9 2.13813 0.00115 0.00117 0.00352 0.00478 2.14291 A10 2.10104 0.00024 -0.00062 0.00145 0.00067 2.10172 A11 2.03732 0.00014 0.00084 0.00111 0.00198 2.03931 A12 2.14192 -0.00039 -0.00059 -0.00249 -0.00304 2.13888 A13 2.13101 0.00057 0.00003 0.00208 0.00206 2.13307 A14 2.09293 -0.00035 -0.00021 -0.00150 -0.00169 2.09124 A15 2.05912 -0.00022 0.00017 -0.00054 -0.00034 2.05877 A16 2.11815 -0.00007 -0.00035 -0.00102 -0.00140 2.11674 A17 2.06645 0.00010 0.00045 0.00104 0.00150 2.06794 A18 2.09855 -0.00002 -0.00010 -0.00003 -0.00012 2.09843 A19 2.10878 0.00008 -0.00134 -0.00022 -0.00163 2.10715 A20 2.05357 -0.00008 0.00094 0.00043 0.00140 2.05498 A21 2.12042 -0.00000 0.00037 -0.00019 0.00022 2.12065 D1 -0.29316 -0.00013 -0.01789 0.00095 -0.01695 -0.31011 D2 2.81208 -0.00005 -0.01820 -0.00271 -0.02093 2.79116 D3 1.78225 0.00016 -0.02239 0.00435 -0.01805 1.76421 D4 -1.39568 0.00024 -0.02270 0.00069 -0.02202 -1.41771 D5 -2.57889 -0.00023 -0.02404 0.00155 -0.02248 -2.60137 D6 0.52636 -0.00015 -0.02434 -0.00211 -0.02645 0.49990 D7 0.18751 0.00010 0.01064 -0.00120 0.00943 0.19694 D8 -2.98418 0.00009 0.00940 -0.00030 0.00910 -2.97509 D9 -1.88183 0.00016 0.01592 -0.00271 0.01322 -1.86861 D10 1.22967 0.00015 0.01469 -0.00181 0.01289 1.24255 D11 2.43958 -0.00003 0.01659 -0.00295 0.01362 2.45321 D12 -0.73211 -0.00003 0.01535 -0.00205 0.01329 -0.71882 D13 0.22854 0.00018 0.01536 -0.00016 0.01516 0.24370 D14 -2.99255 0.00009 0.00921 0.00076 0.00992 -2.98262 D15 -2.87588 0.00013 0.01570 0.00365 0.01933 -2.85654 D16 0.18623 0.00003 0.00956 0.00456 0.01409 0.20032 D17 -0.04503 -0.00025 -0.00498 -0.00079 -0.00579 -0.05082 D18 3.07832 -0.00016 -0.00542 0.00172 -0.00371 3.07461 D19 -3.10222 -0.00018 0.00149 -0.00194 -0.00049 -3.10271 D20 0.02112 -0.00009 0.00106 0.00056 0.00159 0.02272 D21 -0.07611 -0.00009 -0.00314 -0.00038 -0.00352 -0.07964 D22 3.07555 0.00005 -0.00247 0.00144 -0.00102 3.07453 D23 3.08339 -0.00016 -0.00271 -0.00283 -0.00556 3.07783 D24 -0.04813 -0.00003 -0.00204 -0.00101 -0.00306 -0.05119 D25 -0.00499 0.00012 -0.00020 0.00132 0.00112 -0.00387 D26 -3.11532 0.00013 0.00108 0.00037 0.00145 -3.11387 D27 3.12635 -0.00001 -0.00089 -0.00053 -0.00141 3.12494 D28 0.01602 -0.00001 0.00039 -0.00147 -0.00108 0.01494 Item Value Threshold Converged? Maximum Force 0.009329 0.000450 NO RMS Force 0.001283 0.000300 NO Maximum Displacement 0.044437 0.001800 NO RMS Displacement 0.010044 0.001200 NO Predicted change in Energy=-5.974981D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015921 0.000558 -0.029521 2 6 0 -0.044755 0.121168 1.489624 3 6 0 1.204229 -0.095365 2.216869 4 6 0 2.380843 -0.107000 1.562557 5 6 0 2.465575 0.029596 0.116937 6 6 0 1.362950 0.083669 -0.642653 7 1 0 1.422013 0.159817 -1.721366 8 1 0 3.446148 0.075561 -0.341043 9 1 0 3.305917 -0.206056 2.118742 10 1 0 1.136848 -0.161268 3.295086 11 8 0 -1.087139 0.427593 2.044002 12 35 0 -0.727136 -1.830062 -0.477415 13 1 0 -0.716006 0.664791 -0.480043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525133 0.000000 3 C 2.543137 1.461414 0.000000 4 C 2.852917 2.437397 1.346358 0.000000 5 C 2.454200 2.862588 2.452820 1.454530 0.000000 6 C 1.482337 2.555317 2.869515 2.436271 1.340031 7 H 2.205628 3.530348 3.952498 3.431428 2.117861 8 H 3.445159 3.942058 3.405632 2.189040 1.083227 9 H 3.934691 3.424889 2.106887 1.083935 2.183788 10 H 3.512218 2.176154 1.082329 2.133571 3.450012 11 O 2.387174 1.219753 2.356637 3.541819 4.061252 12 Br 2.025811 2.853451 3.741459 4.097556 3.742324 13 H 1.086229 2.150743 3.396833 3.789242 3.298836 6 7 8 9 10 6 C 0.000000 7 H 1.083008 0.000000 8 H 2.104934 2.451430 0.000000 9 H 3.388859 4.292946 2.479822 0.000000 10 H 3.951823 5.034799 4.313976 2.467924 0.000000 11 O 3.652306 4.532719 5.134497 4.439148 2.618795 12 Br 2.838685 3.182118 4.589803 5.063886 4.526707 13 H 2.164764 2.523293 4.205953 4.867024 4.285679 11 12 13 11 O 0.000000 12 Br 3.403550 0.000000 13 H 2.562188 2.494879 0.000000 Stoichiometry C6H5BrO Framework group C1[X(C6H5BrO)] Deg. of freedom 33 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 -0.024230 -0.010814 0.841773 2 6 0 -0.829689 1.133642 0.235567 3 6 0 -1.944152 0.764584 -0.634779 4 6 0 -2.402299 -0.501247 -0.656026 5 6 0 -1.784572 -1.562657 0.123384 6 6 0 -0.668923 -1.345589 0.833238 7 1 0 -0.191773 -2.139495 1.394440 8 1 0 -2.240325 -2.545258 0.110579 9 1 0 -3.268594 -0.750895 -1.257793 10 1 0 -2.420690 1.565653 -1.184903 11 8 0 -0.564307 2.291214 0.513771 12 35 0 1.662750 -0.160389 -0.269819 13 1 0 0.362789 0.286391 1.812226 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2760968 1.1114318 0.8626631 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A symmetry. There are 272 symmetry adapted basis functions of A symmetry. 272 basis functions, 434 primitive gaussians, 290 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 546.8353012764 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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. One-electron integrals computed using PRISM. NBasis= 272 RedAO= T EigKep= 4.72D-06 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225134/Gau-2189509.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 0.001238 0.000927 -0.000928 Ang= 0.21 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2881.07223078 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0014 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 0.000964702 -0.000123896 -0.002084938 2 6 -0.006637529 0.002748382 0.003408925 3 6 0.001727515 -0.000625864 0.000703360 4 6 -0.000345158 0.000023701 -0.000331679 5 6 0.000139364 0.000000300 0.000019659 6 6 -0.000414652 -0.000059835 0.000343327 7 1 -0.000124496 -0.000013340 0.000001187 8 1 -0.000026815 0.000034087 0.000074281 9 1 0.000369060 0.000063731 0.000256946 10 1 0.000114670 -0.000165251 0.000126414 11 8 0.004542670 -0.001641066 -0.002738641 12 35 -0.000201011 -0.000277357 0.000071687 13 1 -0.000108321 0.000036409 0.000149472 ------------------------------------------------------------------- Cartesian Forces: Max 0.006637529 RMS 0.001634645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005538996 RMS 0.000791328 Search for a local minimum. Step number 9 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 9 DE= -8.43D-05 DEPred=-5.97D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 6.98D-02 DXNew= 1.4798D+00 2.0932D-01 Trust test= 1.41D+00 RLast= 6.98D-02 DXMaxT set to 8.80D-01 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00287 0.01591 0.01626 0.01826 0.01959 Eigenvalues --- 0.02209 0.02349 0.03525 0.04971 0.07231 Eigenvalues --- 0.11771 0.13726 0.15355 0.15987 0.16014 Eigenvalues --- 0.16163 0.16597 0.21339 0.22059 0.22300 Eigenvalues --- 0.25033 0.29190 0.31400 0.34189 0.34975 Eigenvalues --- 0.36752 0.38382 0.38909 0.39154 0.44832 Eigenvalues --- 0.53662 0.59533 1.06120 RFO step: Lambda=-3.28110869D-05 EMin= 2.87423228D-03 Quartic linear search produced a step of 0.82210. Iteration 1 RMS(Cart)= 0.00647381 RMS(Int)= 0.00003344 Iteration 2 RMS(Cart)= 0.00003418 RMS(Int)= 0.00001873 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88208 0.00144 0.00470 0.00269 0.00737 2.88945 R2 2.80121 -0.00051 -0.00001 -0.00200 -0.00201 2.79920 R3 3.82823 0.00031 0.00541 -0.00218 0.00324 3.83147 R4 2.05268 0.00003 -0.00050 0.00040 -0.00010 2.05258 R5 2.76167 0.00200 -0.00045 0.00362 0.00316 2.76483 R6 2.30500 -0.00554 -0.00495 -0.00223 -0.00718 2.29782 R7 2.54425 0.00000 -0.00020 -0.00048 -0.00068 2.54357 R8 2.04530 0.00013 0.00109 -0.00018 0.00092 2.04622 R9 2.74866 0.00002 -0.00033 0.00003 -0.00028 2.74838 R10 2.04834 0.00044 -0.00141 0.00186 0.00045 2.04879 R11 2.53229 0.00022 0.00048 0.00009 0.00058 2.53287 R12 2.04700 -0.00005 0.00072 -0.00042 0.00030 2.04730 R13 2.04659 -0.00001 0.00011 -0.00002 0.00008 2.04667 A1 2.03054 0.00003 0.00153 -0.00039 0.00109 2.03163 A2 1.85157 -0.00020 -0.00351 -0.00010 -0.00358 1.84798 A3 1.91555 -0.00018 -0.00028 -0.00066 -0.00094 1.91460 A4 1.86767 0.00021 0.00056 0.00099 0.00157 1.86924 A5 1.98939 0.00013 0.00238 0.00016 0.00256 1.99195 A6 1.78619 0.00000 -0.00157 0.00012 -0.00146 1.78473 A7 2.03752 -0.00056 -0.00485 -0.00035 -0.00524 2.03227 A8 2.10201 -0.00003 0.00080 -0.00024 0.00057 2.10258 A9 2.14291 0.00060 0.00393 0.00089 0.00484 2.14775 A10 2.10172 -0.00015 0.00055 -0.00050 0.00001 2.10173 A11 2.03931 0.00020 0.00163 0.00051 0.00215 2.04146 A12 2.13888 -0.00006 -0.00250 0.00009 -0.00239 2.13650 A13 2.13307 0.00014 0.00169 -0.00020 0.00147 2.13454 A14 2.09124 -0.00010 -0.00139 -0.00002 -0.00140 2.08984 A15 2.05877 -0.00004 -0.00028 0.00020 -0.00007 2.05870 A16 2.11674 0.00020 -0.00115 0.00078 -0.00039 2.11636 A17 2.06794 -0.00016 0.00123 -0.00092 0.00032 2.06827 A18 2.09843 -0.00005 -0.00010 0.00014 0.00004 2.09847 A19 2.10715 0.00027 -0.00134 0.00086 -0.00051 2.10664 A20 2.05498 -0.00026 0.00115 -0.00121 -0.00005 2.05493 A21 2.12065 -0.00001 0.00018 0.00040 0.00059 2.12124 D1 -0.31011 -0.00011 -0.01393 0.00126 -0.01266 -0.32278 D2 2.79116 0.00010 -0.01721 0.00934 -0.00788 2.78327 D3 1.76421 0.00003 -0.01484 0.00222 -0.01261 1.75159 D4 -1.41771 0.00024 -0.01811 0.01029 -0.00783 -1.42554 D5 -2.60137 -0.00015 -0.01848 0.00202 -0.01643 -2.61780 D6 0.49990 0.00006 -0.02175 0.01010 -0.01165 0.48825 D7 0.19694 0.00005 0.00775 -0.00292 0.00485 0.20179 D8 -2.97509 0.00005 0.00748 -0.00130 0.00619 -2.96890 D9 -1.86861 0.00014 0.01087 -0.00328 0.00760 -1.86100 D10 1.24255 0.00014 0.01059 -0.00165 0.00895 1.25150 D11 2.45321 -0.00006 0.01120 -0.00412 0.00709 2.46029 D12 -0.71882 -0.00006 0.01093 -0.00249 0.00843 -0.71039 D13 0.24370 0.00017 0.01246 0.00070 0.01314 0.25684 D14 -2.98262 0.00012 0.00816 0.00203 0.01014 -2.97248 D15 -2.85654 -0.00003 0.01589 -0.00755 0.00834 -2.84820 D16 0.20032 -0.00009 0.01159 -0.00622 0.00534 0.20566 D17 -0.05082 -0.00016 -0.00476 -0.00115 -0.00595 -0.05677 D18 3.07461 -0.00015 -0.00305 -0.00263 -0.00570 3.06891 D19 -3.10271 -0.00012 -0.00040 -0.00257 -0.00301 -3.10573 D20 0.02272 -0.00010 0.00131 -0.00405 -0.00276 0.01995 D21 -0.07964 -0.00006 -0.00290 -0.00074 -0.00366 -0.08329 D22 3.07453 0.00001 -0.00084 -0.00081 -0.00164 3.07289 D23 3.07783 -0.00007 -0.00457 0.00072 -0.00389 3.07394 D24 -0.05119 -0.00000 -0.00251 0.00065 -0.00188 -0.05306 D25 -0.00387 0.00011 0.00092 0.00277 0.00371 -0.00016 D26 -3.11387 0.00011 0.00119 0.00111 0.00232 -3.11154 D27 3.12494 0.00004 -0.00116 0.00283 0.00166 3.12660 D28 0.01494 0.00004 -0.00089 0.00117 0.00028 0.01522 Item Value Threshold Converged? Maximum Force 0.005539 0.000450 NO RMS Force 0.000791 0.000300 NO Maximum Displacement 0.024488 0.001800 NO RMS Displacement 0.006483 0.001200 NO Predicted change in Energy=-3.795647D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016848 0.001164 -0.031410 2 6 0 -0.046829 0.128079 1.491015 3 6 0 1.203167 -0.099344 2.216555 4 6 0 2.379130 -0.109210 1.561787 5 6 0 2.465331 0.032392 0.116886 6 6 0 1.362993 0.085653 -0.643718 7 1 0 1.422185 0.163395 -1.722353 8 1 0 3.446364 0.080918 -0.340218 9 1 0 3.303834 -0.211063 2.118541 10 1 0 1.138713 -0.172007 3.295003 11 8 0 -1.085416 0.440552 2.040778 12 35 0 -0.721668 -1.836298 -0.466360 13 1 0 -0.719243 0.658774 -0.484731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529032 0.000000 3 C 2.543776 1.463086 0.000000 4 C 2.851461 2.438564 1.345997 0.000000 5 C 2.453168 2.865019 2.453370 1.454379 0.000000 6 C 1.481272 2.558609 2.870702 2.436135 1.340337 7 H 2.204672 3.533409 3.953732 3.431564 2.118517 8 H 3.444315 3.944368 3.406100 2.189237 1.083386 9 H 3.933395 3.425748 2.105918 1.084171 2.183799 10 H 3.514767 2.179435 1.082813 2.132280 3.449945 11 O 2.387888 1.215953 2.357964 3.540445 4.059034 12 Br 2.027524 2.854033 3.730956 4.087929 3.740206 13 H 1.086177 2.153450 3.401080 3.791826 3.300880 6 7 8 9 10 6 C 0.000000 7 H 1.083052 0.000000 8 H 2.105367 2.452428 0.000000 9 H 3.388949 4.293400 2.480134 0.000000 10 H 3.953506 5.036538 4.313242 2.464414 0.000000 11 O 3.650641 4.530566 5.131814 4.438036 2.625845 12 Br 2.840980 3.189420 4.589567 5.052501 4.514281 13 H 2.165514 2.522463 4.207979 4.870193 4.292853 11 12 13 11 O 0.000000 12 Br 3.406185 0.000000 13 H 2.561230 2.495140 0.000000 Stoichiometry C6H5BrO Framework group C1[X(C6H5BrO)] Deg. of freedom 33 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 -0.024777 -0.011378 0.846275 2 6 0 -0.829588 1.137525 0.237799 3 6 0 -1.934876 0.762947 -0.644612 4 6 0 -2.394330 -0.502085 -0.662121 5 6 0 -1.784809 -1.561269 0.126442 6 6 0 -0.671185 -1.344150 0.840028 7 1 0 -0.198064 -2.136541 1.406839 8 1 0 -2.243501 -2.542708 0.116252 9 1 0 -3.256914 -0.752615 -1.269252 10 1 0 -2.406969 1.559718 -1.205654 11 8 0 -0.567686 2.290950 0.519859 12 35 0 1.660518 -0.160942 -0.270981 13 1 0 0.366191 0.287982 1.814422 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2689248 1.1131734 0.8649278 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A symmetry. There are 272 symmetry adapted basis functions of A symmetry. 272 basis functions, 434 primitive gaussians, 290 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 546.8839295001 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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. One-electron integrals computed using PRISM. NBasis= 272 RedAO= T EigKep= 4.85D-06 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225134/Gau-2189509.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000337 0.000469 0.000085 Ang= 0.07 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2881.07227459 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0014 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 0.000110165 -0.000150140 -0.000612114 2 6 -0.001985864 0.000710044 -0.000259405 3 6 0.001065142 -0.000257819 0.001238329 4 6 0.000052015 0.000033086 -0.000261559 5 6 -0.000040528 0.000002452 -0.000258938 6 6 -0.000106015 0.000055177 0.000375782 7 1 -0.000039191 -0.000023840 0.000009787 8 1 -0.000122860 0.000007974 0.000136506 9 1 0.000281447 -0.000032279 0.000118635 10 1 -0.000047097 -0.000003396 -0.000159851 11 8 0.000856208 -0.000378301 -0.000440476 12 35 -0.000057466 -0.000094164 0.000050908 13 1 0.000034042 0.000131206 0.000062396 ------------------------------------------------------------------- Cartesian Forces: Max 0.001985864 RMS 0.000486239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001463658 RMS 0.000251942 Search for a local minimum. Step number 10 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -4.38D-05 DEPred=-3.80D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.37D-02 DXNew= 1.4798D+00 1.3109D-01 Trust test= 1.15D+00 RLast= 4.37D-02 DXMaxT set to 8.80D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00284 0.01593 0.01623 0.01835 0.01959 Eigenvalues --- 0.02205 0.02350 0.03503 0.04954 0.07282 Eigenvalues --- 0.11674 0.13675 0.15572 0.15998 0.16019 Eigenvalues --- 0.16136 0.16269 0.21269 0.22038 0.22466 Eigenvalues --- 0.25074 0.27998 0.31333 0.34118 0.34700 Eigenvalues --- 0.36749 0.38392 0.38935 0.39147 0.44897 Eigenvalues --- 0.53762 0.57591 0.97282 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 RFO step: Lambda=-9.11508090D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.76657 0.23343 Iteration 1 RMS(Cart)= 0.00201351 RMS(Int)= 0.00000331 Iteration 2 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000212 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88945 0.00016 -0.00172 0.00372 0.00200 2.89146 R2 2.79920 -0.00026 0.00047 -0.00122 -0.00075 2.79845 R3 3.83147 0.00009 -0.00076 0.00081 0.00005 3.83152 R4 2.05258 0.00003 0.00002 0.00012 0.00014 2.05272 R5 2.76483 0.00146 -0.00074 0.00377 0.00304 2.76787 R6 2.29782 -0.00103 0.00168 -0.00334 -0.00166 2.29615 R7 2.54357 0.00024 0.00016 0.00004 0.00020 2.54376 R8 2.04622 -0.00016 -0.00021 0.00004 -0.00017 2.04605 R9 2.74838 0.00007 0.00007 -0.00002 0.00005 2.74843 R10 2.04879 0.00030 -0.00010 0.00057 0.00047 2.04925 R11 2.53287 -0.00001 -0.00013 -0.00003 -0.00017 2.53270 R12 2.04730 -0.00017 -0.00007 -0.00017 -0.00024 2.04707 R13 2.04667 -0.00001 -0.00002 0.00005 0.00003 2.04670 A1 2.03163 -0.00012 -0.00025 0.00028 0.00003 2.03165 A2 1.84798 -0.00005 0.00084 -0.00089 -0.00006 1.84792 A3 1.91460 -0.00001 0.00022 -0.00141 -0.00119 1.91342 A4 1.86924 0.00012 -0.00037 0.00156 0.00119 1.87043 A5 1.99195 0.00005 -0.00060 0.00019 -0.00041 1.99154 A6 1.78473 0.00004 0.00034 0.00034 0.00068 1.78541 A7 2.03227 0.00002 0.00122 -0.00163 -0.00041 2.03187 A8 2.10258 0.00001 -0.00013 0.00034 0.00020 2.10278 A9 2.14775 -0.00003 -0.00113 0.00139 0.00026 2.14801 A10 2.10173 -0.00029 -0.00000 -0.00024 -0.00024 2.10149 A11 2.04146 0.00009 -0.00050 0.00042 -0.00009 2.04137 A12 2.13650 0.00020 0.00056 -0.00010 0.00045 2.13695 A13 2.13454 -0.00010 -0.00034 0.00050 0.00016 2.13470 A14 2.08984 0.00009 0.00033 -0.00024 0.00009 2.08993 A15 2.05870 0.00000 0.00002 -0.00025 -0.00023 2.05847 A16 2.11636 0.00022 0.00009 0.00027 0.00036 2.11672 A17 2.06827 -0.00018 -0.00007 -0.00041 -0.00048 2.06778 A18 2.09847 -0.00004 -0.00001 0.00013 0.00012 2.09859 A19 2.10664 0.00027 0.00012 0.00062 0.00074 2.10739 A20 2.05493 -0.00017 0.00001 -0.00052 -0.00051 2.05442 A21 2.12124 -0.00009 -0.00014 -0.00009 -0.00023 2.12101 D1 -0.32278 -0.00002 0.00296 -0.00039 0.00257 -0.32021 D2 2.78327 0.00003 0.00184 0.00242 0.00427 2.78754 D3 1.75159 0.00002 0.00294 0.00111 0.00405 1.75565 D4 -1.42554 0.00007 0.00183 0.00392 0.00575 -1.41979 D5 -2.61780 0.00004 0.00384 0.00047 0.00430 -2.61350 D6 0.48825 0.00009 0.00272 0.00327 0.00599 0.49425 D7 0.20179 0.00003 -0.00113 -0.00065 -0.00178 0.20001 D8 -2.96890 0.00002 -0.00145 -0.00004 -0.00149 -2.97038 D9 -1.86100 0.00009 -0.00177 -0.00081 -0.00259 -1.86359 D10 1.25150 0.00008 -0.00209 -0.00021 -0.00230 1.24920 D11 2.46029 -0.00007 -0.00165 -0.00228 -0.00394 2.45636 D12 -0.71039 -0.00008 -0.00197 -0.00168 -0.00364 -0.71403 D13 0.25684 0.00003 -0.00307 0.00123 -0.00184 0.25500 D14 -2.97248 0.00003 -0.00237 0.00211 -0.00026 -2.97274 D15 -2.84820 -0.00002 -0.00195 -0.00164 -0.00358 -2.85179 D16 0.20566 -0.00002 -0.00125 -0.00076 -0.00200 0.20366 D17 -0.05677 -0.00001 0.00139 -0.00114 0.00026 -0.05651 D18 3.06891 -0.00000 0.00133 0.00008 0.00141 3.07033 D19 -3.10573 -0.00001 0.00070 -0.00209 -0.00138 -3.10711 D20 0.01995 -0.00000 0.00065 -0.00088 -0.00023 0.01973 D21 -0.08329 -0.00000 0.00085 -0.00040 0.00046 -0.08283 D22 3.07289 0.00000 0.00038 -0.00009 0.00029 3.07318 D23 3.07394 -0.00001 0.00091 -0.00159 -0.00068 3.07326 D24 -0.05306 -0.00000 0.00044 -0.00129 -0.00085 -0.05391 D25 -0.00016 0.00002 -0.00087 0.00125 0.00038 0.00022 D26 -3.11154 0.00003 -0.00054 0.00063 0.00008 -3.11146 D27 3.12660 0.00001 -0.00039 0.00094 0.00055 3.12715 D28 0.01522 0.00002 -0.00007 0.00031 0.00025 0.01546 Item Value Threshold Converged? Maximum Force 0.001464 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.008441 0.001800 NO RMS Displacement 0.002013 0.001200 NO Predicted change in Energy=-4.558241D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016883 0.000980 -0.032229 2 6 0 -0.047675 0.127520 1.491255 3 6 0 1.204080 -0.098221 2.217528 4 6 0 2.379806 -0.107891 1.562116 5 6 0 2.465397 0.032306 0.117017 6 6 0 1.363094 0.084573 -0.643550 7 1 0 1.422480 0.161194 -1.722271 8 1 0 3.446344 0.080741 -0.339987 9 1 0 3.305067 -0.209611 2.118448 10 1 0 1.139689 -0.171075 3.295875 11 8 0 -1.086611 0.436085 2.040617 12 35 0 -0.725522 -1.834667 -0.468348 13 1 0 -0.717624 0.661068 -0.484696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530092 0.000000 3 C 2.545719 1.464692 0.000000 4 C 2.852576 2.439898 1.346101 0.000000 5 C 2.453258 2.865855 2.453590 1.454405 0.000000 6 C 1.480873 2.559200 2.871318 2.436331 1.340248 7 H 2.203999 3.534011 3.954365 3.431629 2.118317 8 H 3.444166 3.945099 3.405974 2.188854 1.083262 9 H 3.934707 3.427522 2.106269 1.084418 2.183872 10 H 3.516614 2.180745 1.082722 2.132558 3.450218 11 O 2.388243 1.215072 2.358824 3.541316 4.059561 12 Br 2.027552 2.854767 3.735309 4.092383 3.743021 13 H 1.086251 2.153575 3.401687 3.791412 3.299851 6 7 8 9 10 6 C 0.000000 7 H 1.083067 0.000000 8 H 2.105255 2.452184 0.000000 9 H 3.389165 4.293338 2.479550 0.000000 10 H 3.954028 5.037079 4.313185 2.465093 0.000000 11 O 3.650941 4.531051 5.132371 4.439574 2.626924 12 Br 2.841917 3.188996 4.592356 5.057467 4.518399 13 H 2.164940 2.522203 4.206703 4.869957 4.293575 11 12 13 11 O 0.000000 12 Br 3.403175 0.000000 13 H 2.562025 2.495800 0.000000 Stoichiometry C6H5BrO Framework group C1[X(C6H5BrO)] Deg. of freedom 33 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 -0.024614 -0.013709 0.845447 2 6 0 -0.828610 1.138167 0.238855 3 6 0 -1.937809 0.765621 -0.642173 4 6 0 -2.398301 -0.499135 -0.660263 5 6 0 -1.787779 -1.560022 0.125279 6 6 0 -0.672597 -1.345262 0.836976 7 1 0 -0.199194 -2.139322 1.401239 8 1 0 -2.247521 -2.540823 0.114242 9 1 0 -3.262114 -0.748562 -1.266544 10 1 0 -2.409568 1.563504 -1.201738 11 8 0 -0.562612 2.290156 0.519151 12 35 0 1.661501 -0.161541 -0.270853 13 1 0 0.365021 0.283937 1.814742 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2710168 1.1118827 0.8638892 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A symmetry. There are 272 symmetry adapted basis functions of A symmetry. 272 basis functions, 434 primitive gaussians, 290 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 546.7647381576 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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. One-electron integrals computed using PRISM. NBasis= 272 RedAO= T EigKep= 4.84D-06 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225134/Gau-2189509.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000457 -0.000161 0.000481 Ang= -0.08 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. SCF Done: E(RB3LYP) = -2881.07228041 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0014 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 -0.000065670 -0.000061122 -0.000046113 2 6 -0.000511319 0.000131477 -0.000605869 3 6 0.000569918 -0.000105072 0.000617215 4 6 -0.000019967 -0.000030837 -0.000062473 5 6 -0.000059504 0.000010192 -0.000138607 6 6 -0.000025904 0.000015364 0.000148915 7 1 -0.000006081 -0.000007544 0.000003324 8 1 -0.000059360 0.000010174 0.000066056 9 1 0.000138698 0.000001438 0.000054597 10 1 -0.000053588 0.000008858 -0.000106226 11 8 0.000057913 -0.000034836 0.000027369 12 35 0.000018961 0.000014597 0.000036118 13 1 0.000015902 0.000047312 0.000005694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617215 RMS 0.000194689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000683763 RMS 0.000103800 Search for a local minimum. Step number 11 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -5.82D-06 DEPred=-4.56D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-02 DXNew= 1.4798D+00 4.4841D-02 Trust test= 1.28D+00 RLast= 1.49D-02 DXMaxT set to 8.80D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00274 0.01590 0.01635 0.01832 0.01960 Eigenvalues --- 0.02199 0.02351 0.03469 0.04901 0.07265 Eigenvalues --- 0.11617 0.13847 0.15379 0.15967 0.16017 Eigenvalues --- 0.16128 0.16274 0.21864 0.22087 0.23285 Eigenvalues --- 0.25190 0.26982 0.31261 0.33446 0.34365 Eigenvalues --- 0.36750 0.38399 0.38736 0.39125 0.41138 Eigenvalues --- 0.45433 0.55931 1.00127 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 RFO step: Lambda=-2.22654368D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20340 -0.14270 -0.06070 Iteration 1 RMS(Cart)= 0.00043822 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89146 -0.00013 0.00085 -0.00077 0.00009 2.89154 R2 2.79845 -0.00009 -0.00028 -0.00014 -0.00041 2.79803 R3 3.83152 -0.00003 0.00021 -0.00040 -0.00019 3.83133 R4 2.05272 0.00002 0.00002 0.00003 0.00005 2.05276 R5 2.76787 0.00068 0.00081 0.00112 0.00193 2.76979 R6 2.29615 -0.00005 -0.00077 0.00046 -0.00031 2.29584 R7 2.54376 0.00004 -0.00000 0.00002 0.00002 2.54378 R8 2.04605 -0.00010 0.00002 -0.00026 -0.00024 2.04581 R9 2.74843 0.00005 -0.00001 0.00015 0.00014 2.74857 R10 2.04925 0.00015 0.00012 0.00030 0.00042 2.04967 R11 2.53270 -0.00001 0.00000 -0.00010 -0.00010 2.53260 R12 2.04707 -0.00008 -0.00003 -0.00016 -0.00019 2.04688 R13 2.04670 -0.00000 0.00001 0.00000 0.00001 2.04671 A1 2.03165 -0.00008 0.00007 -0.00050 -0.00043 2.03122 A2 1.84792 -0.00001 -0.00023 -0.00001 -0.00024 1.84768 A3 1.91342 0.00002 -0.00030 0.00010 -0.00020 1.91322 A4 1.87043 0.00004 0.00034 0.00006 0.00040 1.87084 A5 1.99154 0.00002 0.00007 -0.00004 0.00003 1.99157 A6 1.78541 0.00002 0.00005 0.00053 0.00058 1.78599 A7 2.03187 0.00008 -0.00040 0.00064 0.00024 2.03211 A8 2.10278 0.00002 0.00008 0.00005 0.00013 2.10292 A9 2.14801 -0.00010 0.00035 -0.00069 -0.00035 2.14766 A10 2.10149 -0.00015 -0.00005 -0.00044 -0.00049 2.10100 A11 2.04137 0.00001 0.00011 -0.00037 -0.00026 2.04111 A12 2.13695 0.00013 -0.00005 0.00081 0.00076 2.13771 A13 2.13470 -0.00008 0.00012 -0.00034 -0.00022 2.13448 A14 2.08993 0.00007 -0.00007 0.00037 0.00031 2.09023 A15 2.05847 0.00002 -0.00005 -0.00004 -0.00009 2.05838 A16 2.11672 0.00012 0.00005 0.00033 0.00038 2.11711 A17 2.06778 -0.00009 -0.00008 -0.00036 -0.00044 2.06735 A18 2.09859 -0.00002 0.00003 0.00003 0.00005 2.09864 A19 2.10739 0.00011 0.00012 0.00025 0.00037 2.10775 A20 2.05442 -0.00006 -0.00011 -0.00010 -0.00021 2.05421 A21 2.12101 -0.00005 -0.00001 -0.00015 -0.00016 2.12085 D1 -0.32021 -0.00000 -0.00025 -0.00023 -0.00048 -0.32069 D2 2.78754 0.00001 0.00039 -0.00002 0.00037 2.78791 D3 1.75565 -0.00001 0.00006 -0.00046 -0.00040 1.75525 D4 -1.41979 -0.00000 0.00069 -0.00025 0.00044 -1.41934 D5 -2.61350 0.00002 -0.00012 0.00018 0.00006 -2.61344 D6 0.49425 0.00003 0.00051 0.00039 0.00090 0.49515 D7 0.20001 0.00000 -0.00007 0.00027 0.00020 0.20021 D8 -2.97038 0.00000 0.00007 0.00018 0.00025 -2.97013 D9 -1.86359 0.00004 -0.00007 0.00055 0.00048 -1.86311 D10 1.24920 0.00004 0.00008 0.00046 0.00053 1.24974 D11 2.45636 -0.00002 -0.00037 -0.00011 -0.00048 2.45588 D12 -0.71403 -0.00002 -0.00023 -0.00020 -0.00043 -0.71446 D13 0.25500 0.00001 0.00042 -0.00013 0.00029 0.25529 D14 -2.97274 0.00001 0.00056 -0.00005 0.00051 -2.97223 D15 -2.85179 -0.00000 -0.00022 -0.00036 -0.00059 -2.85237 D16 0.20366 0.00000 -0.00008 -0.00028 -0.00036 0.20329 D17 -0.05651 0.00001 -0.00031 0.00057 0.00026 -0.05625 D18 3.07033 -0.00000 -0.00006 -0.00030 -0.00036 3.06997 D19 -3.10711 0.00001 -0.00046 0.00054 0.00008 -3.10703 D20 0.01973 -0.00000 -0.00021 -0.00032 -0.00054 0.01919 D21 -0.08283 -0.00000 -0.00013 -0.00042 -0.00055 -0.08338 D22 3.07318 -0.00001 -0.00004 -0.00064 -0.00068 3.07250 D23 3.07326 0.00001 -0.00037 0.00043 0.00005 3.07332 D24 -0.05391 0.00001 -0.00029 0.00021 -0.00008 -0.05399 D25 0.00022 0.00001 0.00030 0.00000 0.00031 0.00053 D26 -3.11146 0.00001 0.00016 0.00010 0.00026 -3.11120 D27 3.12715 0.00001 0.00021 0.00023 0.00044 3.12759 D28 0.01546 0.00002 0.00007 0.00032 0.00039 0.01585 Item Value Threshold Converged? Maximum Force 0.000684 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.001504 0.001800 YES RMS Displacement 0.000438 0.001200 YES Predicted change in Energy=-1.105895D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016672 0.000917 -0.032703 2 6 0 -0.047841 0.127837 1.490797 3 6 0 1.204526 -0.098333 2.217939 4 6 0 2.380130 -0.108188 1.562295 5 6 0 2.465166 0.032353 0.117120 6 6 0 1.362912 0.084525 -0.643428 7 1 0 1.422475 0.161165 -1.722144 8 1 0 3.446045 0.081239 -0.339745 9 1 0 3.305863 -0.209737 2.118306 10 1 0 1.139514 -0.171300 3.296116 11 8 0 -1.086664 0.436038 2.040213 12 35 0 -0.725784 -1.834830 -0.467846 13 1 0 -0.717606 0.661318 -0.485144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530138 0.000000 3 C 2.546809 1.465712 0.000000 4 C 2.853394 2.440465 1.346110 0.000000 5 C 2.453275 2.865538 2.453515 1.454481 0.000000 6 C 1.480654 2.558714 2.871576 2.436614 1.340194 7 H 2.203673 3.533544 3.954630 3.431792 2.118181 8 H 3.444027 3.944654 3.405643 2.188564 1.083162 9 H 3.935733 3.428565 2.106646 1.084639 2.184061 10 H 3.517310 2.181392 1.082597 2.132896 3.450339 11 O 2.388234 1.214906 2.359383 3.541645 4.059155 12 Br 2.027451 2.854462 3.735634 4.092612 3.743089 13 H 1.086276 2.153492 3.402693 3.792112 3.299751 6 7 8 9 10 6 C 0.000000 7 H 1.083074 0.000000 8 H 2.105155 2.451989 0.000000 9 H 3.389517 4.293457 2.479180 0.000000 10 H 3.954158 5.037215 4.313159 2.466126 0.000000 11 O 3.650467 4.530637 5.131815 4.440430 2.627170 12 Br 2.842077 3.189401 4.592590 5.057992 4.518194 13 H 2.164786 2.521958 4.206378 4.870830 4.294190 11 12 13 11 O 0.000000 12 Br 3.402563 0.000000 13 H 2.562105 2.496222 0.000000 Stoichiometry C6H5BrO Framework group C1[X(C6H5BrO)] Deg. of freedom 33 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 -0.024247 -0.014063 0.845793 2 6 0 -0.828100 1.138108 0.239454 3 6 0 -1.938043 0.766019 -0.642527 4 6 0 -2.398642 -0.498708 -0.660602 5 6 0 -1.788236 -1.559383 0.125455 6 6 0 -0.672990 -1.345000 0.837064 7 1 0 -0.199985 -2.139311 1.401320 8 1 0 -2.248550 -2.539809 0.114763 9 1 0 -3.262770 -0.748389 -1.266724 10 1 0 -2.408967 1.564316 -1.201962 11 8 0 -0.561653 2.289912 0.519364 12 35 0 1.661426 -0.161753 -0.271012 13 1 0 0.365134 0.283406 1.815273 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2711232 1.1117548 0.8639358 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A symmetry. There are 272 symmetry adapted basis functions of A symmetry. 272 basis functions, 434 primitive gaussians, 290 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 546.7559330331 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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. One-electron integrals computed using PRISM. NBasis= 272 RedAO= T EigKep= 4.84D-06 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225134/Gau-2189509.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000036 -0.000027 0.000116 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2881.07228168 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0014 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 -0.000068436 -0.000017782 0.000140347 2 6 -0.000066408 -0.000072781 -0.000356933 3 6 0.000198295 -0.000014083 0.000161579 4 6 -0.000001116 0.000023972 0.000039656 5 6 -0.000037582 -0.000005463 -0.000039921 6 6 0.000027581 0.000012840 0.000006335 7 1 0.000010540 0.000003675 0.000000904 8 1 -0.000007788 0.000001185 0.000006915 9 1 0.000004733 -0.000009634 -0.000010547 10 1 -0.000033485 0.000004446 -0.000032707 11 8 -0.000047646 0.000046004 0.000083380 12 35 0.000012682 0.000021576 0.000012579 13 1 0.000008630 0.000006045 -0.000011586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356933 RMS 0.000079843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181115 RMS 0.000037201 Search for a local minimum. Step number 12 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -1.27D-06 DEPred=-1.11D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.47D-03 DXNew= 1.4798D+00 1.0408D-02 Trust test= 1.14D+00 RLast= 3.47D-03 DXMaxT set to 8.80D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00301 0.01592 0.01638 0.01831 0.01968 Eigenvalues --- 0.02199 0.02351 0.03631 0.04854 0.07204 Eigenvalues --- 0.11705 0.13812 0.14412 0.15942 0.16017 Eigenvalues --- 0.16038 0.16273 0.21331 0.22043 0.22228 Eigenvalues --- 0.24292 0.28446 0.31463 0.32293 0.34266 Eigenvalues --- 0.35973 0.36758 0.38395 0.39050 0.39211 Eigenvalues --- 0.46100 0.55980 0.96337 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 RFO step: Lambda=-3.72090493D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20488 -0.25130 0.05668 -0.01026 Iteration 1 RMS(Cart)= 0.00025485 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89154 -0.00014 0.00000 -0.00051 -0.00051 2.89103 R2 2.79803 0.00002 -0.00007 0.00010 0.00003 2.79806 R3 3.83133 -0.00003 -0.00001 -0.00012 -0.00013 3.83120 R4 2.05276 0.00000 0.00000 0.00000 0.00000 2.05277 R5 2.76979 0.00018 0.00029 0.00039 0.00067 2.77047 R6 2.29584 0.00009 -0.00006 0.00019 0.00013 2.29597 R7 2.54378 -0.00003 -0.00001 -0.00004 -0.00005 2.54373 R8 2.04581 -0.00003 -0.00003 -0.00008 -0.00011 2.04570 R9 2.74857 0.00002 0.00002 0.00007 0.00010 2.74867 R10 2.04967 -0.00000 0.00007 -0.00002 0.00005 2.04972 R11 2.53260 -0.00001 -0.00001 -0.00005 -0.00005 2.53255 R12 2.04688 -0.00001 -0.00002 -0.00002 -0.00005 2.04683 R13 2.04671 -0.00000 0.00000 -0.00000 0.00000 2.04671 A1 2.03122 -0.00002 -0.00008 -0.00014 -0.00022 2.03100 A2 1.84768 -0.00000 -0.00008 0.00000 -0.00008 1.84760 A3 1.91322 0.00002 0.00001 0.00009 0.00009 1.91331 A4 1.87084 0.00001 0.00004 0.00007 0.00011 1.87095 A5 1.99157 -0.00001 0.00005 -0.00010 -0.00005 1.99152 A6 1.78599 0.00000 0.00007 0.00013 0.00020 1.78619 A7 2.03211 0.00004 0.00001 0.00026 0.00028 2.03239 A8 2.10292 0.00004 0.00002 0.00013 0.00015 2.10307 A9 2.14766 -0.00008 -0.00003 -0.00040 -0.00044 2.14722 A10 2.10100 -0.00003 -0.00009 -0.00012 -0.00021 2.10079 A11 2.04111 -0.00002 -0.00003 -0.00023 -0.00026 2.04085 A12 2.13771 0.00005 0.00011 0.00036 0.00047 2.13817 A13 2.13448 -0.00003 -0.00004 -0.00014 -0.00018 2.13430 A14 2.09023 0.00003 0.00004 0.00016 0.00021 2.09044 A15 2.05838 0.00001 -0.00001 -0.00002 -0.00003 2.05835 A16 2.11711 0.00003 0.00006 0.00012 0.00018 2.11729 A17 2.06735 -0.00002 -0.00006 -0.00009 -0.00015 2.06719 A18 2.09864 -0.00001 0.00001 -0.00003 -0.00003 2.09862 A19 2.10775 0.00001 0.00004 0.00005 0.00009 2.10784 A20 2.05421 0.00000 -0.00002 0.00004 0.00002 2.05424 A21 2.12085 -0.00002 -0.00002 -0.00010 -0.00011 2.12073 D1 -0.32069 0.00000 -0.00035 0.00007 -0.00028 -0.32096 D2 2.78791 -0.00001 -0.00020 -0.00032 -0.00053 2.78738 D3 1.75525 0.00000 -0.00040 0.00007 -0.00033 1.75492 D4 -1.41934 -0.00001 -0.00026 -0.00032 -0.00058 -1.41992 D5 -2.61344 0.00002 -0.00036 0.00026 -0.00009 -2.61354 D6 0.49515 0.00000 -0.00021 -0.00013 -0.00035 0.49481 D7 0.20021 -0.00000 0.00017 0.00008 0.00026 0.20047 D8 -2.97013 -0.00000 0.00018 0.00003 0.00022 -2.96992 D9 -1.86311 0.00001 0.00030 0.00012 0.00041 -1.86270 D10 1.24974 0.00001 0.00031 0.00007 0.00037 1.25011 D11 2.45588 0.00000 0.00016 -0.00003 0.00013 2.45601 D12 -0.71446 0.00000 0.00017 -0.00008 0.00009 -0.71437 D13 0.25529 -0.00000 0.00028 -0.00002 0.00026 0.25556 D14 -2.97223 0.00000 0.00022 0.00000 0.00023 -2.97200 D15 -2.85237 0.00001 0.00013 0.00038 0.00051 -2.85187 D16 0.20329 0.00002 0.00007 0.00040 0.00047 0.20376 D17 -0.05625 0.00001 -0.00002 -0.00013 -0.00016 -0.05641 D18 3.06997 0.00001 -0.00020 0.00045 0.00025 3.07022 D19 -3.10703 0.00001 0.00005 -0.00013 -0.00008 -3.10711 D20 0.01919 0.00001 -0.00013 0.00046 0.00033 0.01952 D21 -0.08338 0.00001 -0.00017 0.00035 0.00018 -0.08320 D22 3.07250 0.00000 -0.00017 0.00017 0.00000 3.07250 D23 3.07332 0.00000 0.00000 -0.00023 -0.00022 3.07309 D24 -0.05399 -0.00000 0.00000 -0.00040 -0.00040 -0.05439 D25 0.00053 -0.00000 0.00008 -0.00029 -0.00021 0.00032 D26 -3.11120 -0.00000 0.00007 -0.00024 -0.00017 -3.11137 D27 3.12759 0.00000 0.00008 -0.00011 -0.00003 3.12756 D28 0.01585 0.00000 0.00007 -0.00006 0.00001 0.01586 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000821 0.001800 YES RMS Displacement 0.000255 0.001200 YES Predicted change in Energy=-1.859424D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5301 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.4807 -DE/DX = 0.0 ! ! R3 R(1,12) 2.0275 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0863 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4657 -DE/DX = 0.0002 ! ! R6 R(2,11) 1.2149 -DE/DX = 0.0001 ! ! R7 R(3,4) 1.3461 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0826 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4545 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0846 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3402 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0832 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0831 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.3806 -DE/DX = 0.0 ! ! A2 A(2,1,12) 105.8642 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.6195 -DE/DX = 0.0 ! ! A4 A(6,1,12) 107.191 -DE/DX = 0.0 ! ! A5 A(6,1,13) 114.1088 -DE/DX = 0.0 ! ! A6 A(12,1,13) 102.3296 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.4314 -DE/DX = 0.0 ! ! A8 A(1,2,11) 120.4882 -DE/DX = 0.0 ! ! A9 A(3,2,11) 123.0518 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 120.3785 -DE/DX = 0.0 ! ! A11 A(2,3,10) 116.947 -DE/DX = 0.0 ! ! A12 A(4,3,10) 122.4816 -DE/DX = 0.0001 ! ! A13 A(3,4,5) 122.2965 -DE/DX = 0.0 ! ! A14 A(3,4,9) 119.7615 -DE/DX = 0.0 ! ! A15 A(5,4,9) 117.9364 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.3012 -DE/DX = 0.0 ! ! A17 A(4,5,8) 118.4502 -DE/DX = 0.0 ! ! A18 A(6,5,8) 120.2435 -DE/DX = 0.0 ! ! A19 A(1,6,5) 120.7654 -DE/DX = 0.0 ! ! A20 A(1,6,7) 117.6978 -DE/DX = 0.0 ! ! A21 A(5,6,7) 121.5156 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -18.374 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 159.7353 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 100.5682 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) -81.3225 -DE/DX = 0.0 ! ! D5 D(13,1,2,3) -149.7392 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) 28.3702 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 11.4712 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -170.176 -DE/DX = 0.0 ! ! D9 D(12,1,6,5) -106.7483 -DE/DX = 0.0 ! ! D10 D(12,1,6,7) 71.6045 -DE/DX = 0.0 ! ! D11 D(13,1,6,5) 140.7116 -DE/DX = 0.0 ! ! D12 D(13,1,6,7) -40.9356 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 14.6273 -DE/DX = 0.0 ! ! D14 D(1,2,3,10) -170.296 -DE/DX = 0.0 ! ! D15 D(11,2,3,4) -163.429 -DE/DX = 0.0 ! ! D16 D(11,2,3,10) 11.6478 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -3.2231 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) 175.8962 -DE/DX = 0.0 ! ! D19 D(10,3,4,5) -178.0198 -DE/DX = 0.0 ! ! D20 D(10,3,4,9) 1.0995 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -4.7772 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 176.0412 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 176.0882 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -3.0934 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0304 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -178.2588 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.1975 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.9082 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016672 0.000917 -0.032703 2 6 0 -0.047841 0.127837 1.490797 3 6 0 1.204526 -0.098333 2.217939 4 6 0 2.380130 -0.108188 1.562295 5 6 0 2.465166 0.032353 0.117120 6 6 0 1.362912 0.084525 -0.643428 7 1 0 1.422475 0.161165 -1.722144 8 1 0 3.446045 0.081239 -0.339745 9 1 0 3.305863 -0.209737 2.118306 10 1 0 1.139514 -0.171300 3.296116 11 8 0 -1.086664 0.436038 2.040213 12 35 0 -0.725784 -1.834830 -0.467846 13 1 0 -0.717606 0.661318 -0.485144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530138 0.000000 3 C 2.546809 1.465712 0.000000 4 C 2.853394 2.440465 1.346110 0.000000 5 C 2.453275 2.865538 2.453515 1.454481 0.000000 6 C 1.480654 2.558714 2.871576 2.436614 1.340194 7 H 2.203673 3.533544 3.954630 3.431792 2.118181 8 H 3.444027 3.944654 3.405643 2.188564 1.083162 9 H 3.935733 3.428565 2.106646 1.084639 2.184061 10 H 3.517310 2.181392 1.082597 2.132896 3.450339 11 O 2.388234 1.214906 2.359383 3.541645 4.059155 12 Br 2.027451 2.854462 3.735634 4.092612 3.743089 13 H 1.086276 2.153492 3.402693 3.792112 3.299751 6 7 8 9 10 6 C 0.000000 7 H 1.083074 0.000000 8 H 2.105155 2.451989 0.000000 9 H 3.389517 4.293457 2.479180 0.000000 10 H 3.954158 5.037215 4.313159 2.466126 0.000000 11 O 3.650467 4.530637 5.131815 4.440430 2.627170 12 Br 2.842077 3.189401 4.592590 5.057992 4.518194 13 H 2.164786 2.521958 4.206378 4.870830 4.294190 11 12 13 11 O 0.000000 12 Br 3.402563 0.000000 13 H 2.562105 2.496222 0.000000 Stoichiometry C6H5BrO Framework group C1[X(C6H5BrO)] Deg. of freedom 33 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 -0.024247 -0.014063 0.845793 2 6 0 -0.828100 1.138108 0.239454 3 6 0 -1.938043 0.766019 -0.642527 4 6 0 -2.398642 -0.498708 -0.660602 5 6 0 -1.788236 -1.559383 0.125455 6 6 0 -0.672990 -1.345000 0.837064 7 1 0 -0.199985 -2.139311 1.401320 8 1 0 -2.248550 -2.539809 0.114763 9 1 0 -3.262770 -0.748389 -1.266724 10 1 0 -2.408967 1.564316 -1.201962 11 8 0 -0.561653 2.289912 0.519364 12 35 0 1.661426 -0.161753 -0.271012 13 1 0 0.365134 0.283406 1.815273 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2711232 1.1117548 0.8639358 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.82189 -62.47607 -56.29615 -56.29186 -56.29181 Alpha occ. eigenvalues -- -19.12934 -10.27955 -10.25506 -10.21836 -10.21331 Alpha occ. eigenvalues -- -10.20858 -10.19987 -8.69434 -6.52612 -6.51245 Alpha occ. eigenvalues -- -6.51226 -2.63613 -2.63237 -2.63221 -2.62136 Alpha occ. eigenvalues -- -2.62136 -1.06236 -0.88320 -0.81696 -0.77273 Alpha occ. eigenvalues -- -0.72794 -0.64374 -0.61570 -0.54123 -0.50299 Alpha occ. eigenvalues -- -0.49409 -0.46916 -0.45633 -0.43829 -0.40724 Alpha occ. eigenvalues -- -0.39484 -0.38006 -0.35494 -0.30195 -0.29379 Alpha occ. eigenvalues -- -0.27132 -0.26399 Alpha virt. eigenvalues -- -0.11769 -0.03058 -0.01427 -0.00660 0.01134 Alpha virt. eigenvalues -- 0.01932 0.03406 0.03989 0.04272 0.05730 Alpha virt. eigenvalues -- 0.06071 0.06271 0.07907 0.08373 0.08674 Alpha virt. eigenvalues -- 0.09009 0.09900 0.10629 0.11833 0.12658 Alpha virt. eigenvalues -- 0.13183 0.13561 0.14928 0.15355 0.15538 Alpha virt. eigenvalues -- 0.16787 0.16997 0.17493 0.18130 0.18657 Alpha virt. eigenvalues -- 0.19176 0.20086 0.20442 0.21166 0.22419 Alpha virt. eigenvalues -- 0.22826 0.24320 0.25225 0.25636 0.29250 Alpha virt. eigenvalues -- 0.29424 0.30594 0.31041 0.33393 0.33935 Alpha virt. eigenvalues -- 0.34490 0.35895 0.36306 0.38852 0.39741 Alpha virt. eigenvalues -- 0.40863 0.42834 0.43495 0.44969 0.46176 Alpha virt. eigenvalues -- 0.46893 0.48194 0.48632 0.49718 0.51738 Alpha virt. eigenvalues -- 0.52414 0.53385 0.53764 0.56353 0.57235 Alpha virt. eigenvalues -- 0.59895 0.60465 0.61064 0.62786 0.63831 Alpha virt. eigenvalues -- 0.64502 0.65217 0.68734 0.69129 0.70218 Alpha virt. eigenvalues -- 0.72286 0.73794 0.74421 0.75574 0.76887 Alpha virt. eigenvalues -- 0.77302 0.79179 0.79600 0.81451 0.82365 Alpha virt. eigenvalues -- 0.83067 0.83409 0.87668 0.93096 0.97269 Alpha virt. eigenvalues -- 1.00823 1.05275 1.08574 1.09472 1.10257 Alpha virt. eigenvalues -- 1.12843 1.14371 1.15330 1.16988 1.19946 Alpha virt. eigenvalues -- 1.20761 1.21968 1.24653 1.26043 1.26840 Alpha virt. eigenvalues -- 1.28203 1.30394 1.33881 1.36129 1.41681 Alpha virt. eigenvalues -- 1.43047 1.44775 1.47733 1.49893 1.52028 Alpha virt. eigenvalues -- 1.53960 1.57282 1.61056 1.65665 1.70333 Alpha virt. eigenvalues -- 1.74742 1.76354 1.80693 1.84059 1.86693 Alpha virt. eigenvalues -- 1.88887 1.90084 1.92358 1.94555 1.99068 Alpha virt. eigenvalues -- 1.99984 2.04078 2.04334 2.06815 2.11647 Alpha virt. eigenvalues -- 2.14320 2.20623 2.23156 2.24998 2.32154 Alpha virt. eigenvalues -- 2.35075 2.39918 2.47184 2.54623 2.58562 Alpha virt. eigenvalues -- 2.63359 2.64992 2.69106 2.72439 2.73390 Alpha virt. eigenvalues -- 2.75212 2.80531 2.83223 2.84480 2.85225 Alpha virt. eigenvalues -- 2.88669 2.94557 2.97473 3.03562 3.08343 Alpha virt. eigenvalues -- 3.10751 3.11935 3.16714 3.18076 3.21254 Alpha virt. eigenvalues -- 3.23334 3.27099 3.30584 3.33413 3.36139 Alpha virt. eigenvalues -- 3.37754 3.40465 3.41256 3.46971 3.48438 Alpha virt. eigenvalues -- 3.50031 3.51670 3.54538 3.54834 3.56611 Alpha virt. eigenvalues -- 3.60217 3.62686 3.65151 3.66741 3.68070 Alpha virt. eigenvalues -- 3.71017 3.72019 3.75746 3.78065 3.82507 Alpha virt. eigenvalues -- 3.87764 3.92087 3.93599 3.96475 4.01867 Alpha virt. eigenvalues -- 4.27192 4.41588 4.52676 4.55663 4.77272 Alpha virt. eigenvalues -- 5.06447 5.07935 5.34266 6.02584 6.22105 Alpha virt. eigenvalues -- 6.23419 6.30426 6.32119 6.37035 6.80136 Alpha virt. eigenvalues -- 6.85115 6.88329 7.04660 7.22045 7.25752 Alpha virt. eigenvalues -- 7.58086 7.61151 7.75092 23.65548 23.82241 Alpha virt. eigenvalues -- 23.92651 23.98373 24.11905 24.17829 48.08067 Alpha virt. eigenvalues -- 50.02868 289.78696 289.81486 289.979691020.91251 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.136310 -0.578218 0.404235 -0.710625 0.522920 -0.456993 2 C -0.578218 6.062209 -0.538196 0.608613 -0.590021 0.614710 3 C 0.404235 -0.538196 6.085004 -0.125096 0.515403 -0.636152 4 C -0.710625 0.608613 -0.125096 5.674658 -0.247723 0.570635 5 C 0.522920 -0.590021 0.515403 -0.247723 5.604640 -0.091065 6 C -0.456993 0.614710 -0.636152 0.570635 -0.091065 5.895678 7 H -0.039600 0.012754 -0.010087 0.024242 -0.063040 0.421039 8 H 0.021069 -0.004572 0.022545 -0.069588 0.425766 -0.055245 9 H -0.004716 0.011601 -0.037298 0.412252 -0.068439 0.022529 10 H 0.011298 -0.057099 0.428168 -0.055123 0.023442 -0.006529 11 O -0.004091 0.414747 -0.083448 -0.057724 0.014001 -0.042872 12 Br 0.172067 -0.067997 0.052537 0.015471 0.037017 -0.037676 13 H 0.476430 -0.100717 0.026172 -0.011203 0.019677 -0.058936 7 8 9 10 11 12 1 C -0.039600 0.021069 -0.004716 0.011298 -0.004091 0.172067 2 C 0.012754 -0.004572 0.011601 -0.057099 0.414747 -0.067997 3 C -0.010087 0.022545 -0.037298 0.428168 -0.083448 0.052537 4 C 0.024242 -0.069588 0.412252 -0.055123 -0.057724 0.015471 5 C -0.063040 0.425766 -0.068439 0.023442 0.014001 0.037017 6 C 0.421039 -0.055245 0.022529 -0.006529 -0.042872 -0.037676 7 H 0.560417 -0.007419 -0.000458 0.000096 -0.000538 -0.001621 8 H -0.007419 0.575044 -0.003862 -0.000306 0.000067 -0.001110 9 H -0.000458 -0.003862 0.576452 -0.008626 -0.000686 -0.000429 10 H 0.000096 -0.000306 -0.008626 0.549652 0.008478 -0.001446 11 O -0.000538 0.000067 -0.000686 0.008478 8.177177 -0.014003 12 Br -0.001621 -0.001110 -0.000429 -0.001446 -0.014003 34.930827 13 H -0.005885 -0.000309 0.000070 -0.000325 0.006240 -0.037342 13 1 C 0.476430 2 C -0.100717 3 C 0.026172 4 C -0.011203 5 C 0.019677 6 C -0.058936 7 H -0.005885 8 H -0.000309 9 H 0.000070 10 H -0.000325 11 O 0.006240 12 Br -0.037342 13 H 0.528260 Mulliken charges: 1 1 C 0.049912 2 C 0.212186 3 C -0.103786 4 C -0.028788 5 C -0.102575 6 C -0.139122 7 H 0.110100 8 H 0.097919 9 H 0.101610 10 H 0.108319 11 O -0.417348 12 Br -0.046295 13 H 0.157867 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.207780 2 C 0.212186 3 C 0.004533 4 C 0.072822 5 C -0.004656 6 C -0.029022 11 O -0.417348 12 Br -0.046295 Electronic spatial extent (au): = 1295.5857 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3499 Y= -3.3318 Z= 0.0818 Tot= 4.0780 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.6816 YY= -64.1574 ZZ= -57.0448 XY= 2.7346 XZ= 3.1948 YZ= -3.2187 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9463 YY= -5.5295 ZZ= 1.5832 XY= 2.7346 XZ= 3.1948 YZ= -3.2187 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 39.7000 YYY= -27.4345 ZZZ= -3.1700 XYY= 13.0824 XXY= -3.9817 XXZ= -16.3039 XZZ= 18.0053 YZZ= 0.6512 YYZ= -6.2352 XYZ= 0.8244 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -855.6770 YYYY= -541.3978 ZZZZ= -187.6295 XXXY= 1.1151 XXXZ= 8.6576 YYYX= 12.2893 YYYZ= -18.7059 ZZZX= -7.9903 ZZZY= 4.1055 XXYY= -220.8397 XXZZ= -173.4786 YYZZ= -115.1235 XXYZ= 4.2162 YYXZ= 3.3424 ZZXY= -8.1787 N-N= 5.467559330331D+02 E-N=-7.961819689211D+03 KE= 2.877032268669D+03 B after Tr= -0.166660 0.139699 -0.015322 Rot= 0.998699 -0.044730 -0.011942 0.021361 Ang= -5.85 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,6,B6,5,A5,4,D4,0 H,5,B7,6,A6,1,D5,0 H,4,B8,5,A7,6,D6,0 H,3,B9,4,A8,5,D7,0 O,2,B10,3,A9,4,D8,0 Br,1,B11,2,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 Variables: B1=1.53013828 B2=1.46571202 B3=1.34611039 B4=1.45448056 B5=1.34019403 B6=1.08307413 B7=1.08316174 B8=1.08463852 B9=1.08259657 B10=1.21490638 B11=2.02745133 B12=1.0862761 A1=116.43135067 A2=120.37849865 A3=122.29651995 A4=121.30124581 A5=121.51563702 A6=120.24348605 A7=117.93639052 A8=122.48157259 A9=123.05177138 A10=105.86422203 A11=109.61949549 D1=14.62725701 D2=-3.22309863 D3=-4.77721679 D4=-178.25881984 D5=179.19745579 D6=176.08815043 D7=-178.01978358 D8=-163.42896516 D9=100.5681724 D10=-149.73918519 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C6H5Br1O1\ESSELMAN\15-F eb-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C6H5OBr ortho-bromination arenium phenoxide C1\\0,1\C,0.0166720372,0.0009171279,-0.0327029298\C, -0.047841372,0.1278371072,1.4907971456\C,1.2045255748,-0.0983333838,2. 2179392631\C,2.3801304649,-0.1081880346,1.5622951412\C,2.4651656893,0. 0323533028,0.1171201194\C,1.3629116215,0.0845246032,-0.6434284736\H,1. 4224754451,0.1611649589,-1.7221443659\H,3.4460447683,0.0812390799,-0.3 397450437\H,3.3058629708,-0.2097365887,2.1183058741\H,1.1395144949,-0. 1713000157,3.2961158548\O,-1.0866637434,0.4360379908,2.0402130147\Br,- 0.7257836666,-1.8348303821,-0.4678460053\H,-0.7176059839,0.6613178082, -0.4851435339\\Version=ES64L-G16RevC.01\State=1-A\HF=-2881.0722817\RMS D=8.867e-09\RMSF=7.984e-05\Dipole=1.5095329,0.265022,-0.474507\Quadrup ole=1.4496461,-1.7224062,0.2727601,2.2104222,3.6892149,-2.807373\PG=C0 1 [X(C6H5Br1O1)]\\@ The archive entry for this job was punched. IT IS A CAPITAL MISTAKE TO THEORIZE BEFORE ONE HAS DATA. INSENSIBLY ONE BEGINS TO TWIST FACTS TO SUIT THEORIES RATHER THAN THEORIES TO SUIT FACTS. -- SHERLOCK HOLMES Job cpu time: 0 days 0 hours 47 minutes 7.1 seconds. Elapsed time: 0 days 0 hours 47 minutes 14.7 seconds. File lengths (MBytes): RWF= 50 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sat Feb 15 12:52:25 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/225134/Gau-2189509.chk" ---------------------------------------------- C6H5OBr ortho-bromination arenium phenoxide C1 ---------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0166720372,0.0009171279,-0.0327029298 C,0,-0.047841372,0.1278371072,1.4907971456 C,0,1.2045255748,-0.0983333838,2.2179392631 C,0,2.3801304649,-0.1081880346,1.5622951412 C,0,2.4651656893,0.0323533028,0.1171201194 C,0,1.3629116215,0.0845246032,-0.6434284736 H,0,1.4224754451,0.1611649589,-1.7221443659 H,0,3.4460447683,0.0812390799,-0.3397450437 H,0,3.3058629708,-0.2097365887,2.1183058741 H,0,1.1395144949,-0.1713000157,3.2961158548 O,0,-1.0866637434,0.4360379908,2.0402130147 Br,0,-0.7257836666,-1.8348303821,-0.4678460053 H,0,-0.7176059839,0.6613178082,-0.4851435339 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5301 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4807 calculate D2E/DX2 analytically ! ! R3 R(1,12) 2.0275 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.0863 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4657 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.2149 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3461 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0826 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4545 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.0846 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3402 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0832 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.0831 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.3806 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 105.8642 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 109.6195 calculate D2E/DX2 analytically ! ! A4 A(6,1,12) 107.191 calculate D2E/DX2 analytically ! ! A5 A(6,1,13) 114.1088 calculate D2E/DX2 analytically ! ! A6 A(12,1,13) 102.3296 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 116.4314 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 120.4882 calculate D2E/DX2 analytically ! ! A9 A(3,2,11) 123.0518 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.3785 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 116.947 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 122.4816 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 122.2965 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 119.7615 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 117.9364 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.3012 calculate D2E/DX2 analytically ! ! A17 A(4,5,8) 118.4502 calculate D2E/DX2 analytically ! ! A18 A(6,5,8) 120.2435 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 120.7654 calculate D2E/DX2 analytically ! ! A20 A(1,6,7) 117.6978 calculate D2E/DX2 analytically ! ! A21 A(5,6,7) 121.5156 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -18.374 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) 159.7353 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 100.5682 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,11) -81.3225 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,3) -149.7392 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,11) 28.3702 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 11.4712 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) -170.176 calculate D2E/DX2 analytically ! ! D9 D(12,1,6,5) -106.7483 calculate D2E/DX2 analytically ! ! D10 D(12,1,6,7) 71.6045 calculate D2E/DX2 analytically ! ! D11 D(13,1,6,5) 140.7116 calculate D2E/DX2 analytically ! ! D12 D(13,1,6,7) -40.9356 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 14.6273 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,10) -170.296 calculate D2E/DX2 analytically ! ! D15 D(11,2,3,4) -163.429 calculate D2E/DX2 analytically ! ! D16 D(11,2,3,10) 11.6478 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -3.2231 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,9) 175.8962 calculate D2E/DX2 analytically ! ! D19 D(10,3,4,5) -178.0198 calculate D2E/DX2 analytically ! ! D20 D(10,3,4,9) 1.0995 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -4.7772 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,8) 176.0412 calculate D2E/DX2 analytically ! ! D23 D(9,4,5,6) 176.0882 calculate D2E/DX2 analytically ! ! D24 D(9,4,5,8) -3.0934 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) 0.0304 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) -178.2588 calculate D2E/DX2 analytically ! ! D27 D(8,5,6,1) 179.1975 calculate D2E/DX2 analytically ! ! D28 D(8,5,6,7) 0.9082 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016672 0.000917 -0.032703 2 6 0 -0.047841 0.127837 1.490797 3 6 0 1.204526 -0.098333 2.217939 4 6 0 2.380130 -0.108188 1.562295 5 6 0 2.465166 0.032353 0.117120 6 6 0 1.362912 0.084525 -0.643428 7 1 0 1.422475 0.161165 -1.722144 8 1 0 3.446045 0.081239 -0.339745 9 1 0 3.305863 -0.209737 2.118306 10 1 0 1.139514 -0.171300 3.296116 11 8 0 -1.086664 0.436038 2.040213 12 35 0 -0.725784 -1.834830 -0.467846 13 1 0 -0.717606 0.661318 -0.485144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530138 0.000000 3 C 2.546809 1.465712 0.000000 4 C 2.853394 2.440465 1.346110 0.000000 5 C 2.453275 2.865538 2.453515 1.454481 0.000000 6 C 1.480654 2.558714 2.871576 2.436614 1.340194 7 H 2.203673 3.533544 3.954630 3.431792 2.118181 8 H 3.444027 3.944654 3.405643 2.188564 1.083162 9 H 3.935733 3.428565 2.106646 1.084639 2.184061 10 H 3.517310 2.181392 1.082597 2.132896 3.450339 11 O 2.388234 1.214906 2.359383 3.541645 4.059155 12 Br 2.027451 2.854462 3.735634 4.092612 3.743089 13 H 1.086276 2.153492 3.402693 3.792112 3.299751 6 7 8 9 10 6 C 0.000000 7 H 1.083074 0.000000 8 H 2.105155 2.451989 0.000000 9 H 3.389517 4.293457 2.479180 0.000000 10 H 3.954158 5.037215 4.313159 2.466126 0.000000 11 O 3.650467 4.530637 5.131815 4.440430 2.627170 12 Br 2.842077 3.189401 4.592590 5.057992 4.518194 13 H 2.164786 2.521958 4.206378 4.870830 4.294190 11 12 13 11 O 0.000000 12 Br 3.402563 0.000000 13 H 2.562105 2.496222 0.000000 Stoichiometry C6H5BrO Framework group C1[X(C6H5BrO)] Deg. of freedom 33 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 -0.024247 -0.014063 0.845793 2 6 0 -0.828100 1.138108 0.239454 3 6 0 -1.938043 0.766019 -0.642527 4 6 0 -2.398642 -0.498708 -0.660602 5 6 0 -1.788236 -1.559383 0.125455 6 6 0 -0.672990 -1.345000 0.837064 7 1 0 -0.199985 -2.139311 1.401320 8 1 0 -2.248550 -2.539809 0.114763 9 1 0 -3.262770 -0.748389 -1.266724 10 1 0 -2.408967 1.564316 -1.201962 11 8 0 -0.561653 2.289912 0.519364 12 35 0 1.661426 -0.161753 -0.271012 13 1 0 0.365134 0.283406 1.815273 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2711232 1.1117548 0.8639358 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A symmetry. There are 272 symmetry adapted basis functions of A symmetry. 272 basis functions, 434 primitive gaussians, 290 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 546.7559330331 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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. One-electron integrals computed using PRISM. NBasis= 272 RedAO= T EigKep= 4.84D-06 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225134/Gau-2189509.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. SCF Done: E(RB3LYP) = -2881.07228168 A.U. after 1 cycles NFock= 1 Conv=0.46D-08 -V/T= 2.0014 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 272 NBasis= 272 NAE= 42 NBE= 42 NFC= 0 NFV= 0 NROrb= 272 NOA= 42 NOB= 42 NVA= 230 NVB= 230 **** Warning!!: The largest alpha MO coefficient is 0.96968998D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 2.30D-14 2.38D-09 XBig12= 1.42D+02 6.73D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.30D-14 2.38D-09 XBig12= 4.47D+01 9.32D-01. 39 vectors produced by pass 2 Test12= 2.30D-14 2.38D-09 XBig12= 1.28D+00 1.82D-01. 39 vectors produced by pass 3 Test12= 2.30D-14 2.38D-09 XBig12= 1.39D-02 1.62D-02. 39 vectors produced by pass 4 Test12= 2.30D-14 2.38D-09 XBig12= 6.42D-05 8.54D-04. 38 vectors produced by pass 5 Test12= 2.30D-14 2.38D-09 XBig12= 1.39D-07 4.12D-05. 17 vectors produced by pass 6 Test12= 2.30D-14 2.38D-09 XBig12= 1.99D-10 1.55D-06. 3 vectors produced by pass 7 Test12= 2.30D-14 2.38D-09 XBig12= 3.66D-13 5.07D-08. 1 vectors produced by pass 8 Test12= 2.30D-14 2.38D-09 XBig12= 9.52D-16 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 254 with 42 vectors. Isotropic polarizability for W= 0.000000 94.91 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.82189 -62.47607 -56.29615 -56.29186 -56.29181 Alpha occ. eigenvalues -- -19.12934 -10.27955 -10.25506 -10.21836 -10.21331 Alpha occ. eigenvalues -- -10.20858 -10.19987 -8.69434 -6.52612 -6.51245 Alpha occ. eigenvalues -- -6.51226 -2.63613 -2.63237 -2.63221 -2.62136 Alpha occ. eigenvalues -- -2.62136 -1.06236 -0.88320 -0.81696 -0.77273 Alpha occ. eigenvalues -- -0.72794 -0.64374 -0.61570 -0.54123 -0.50299 Alpha occ. eigenvalues -- -0.49409 -0.46916 -0.45633 -0.43829 -0.40724 Alpha occ. eigenvalues -- -0.39484 -0.38006 -0.35494 -0.30195 -0.29379 Alpha occ. eigenvalues -- -0.27132 -0.26399 Alpha virt. eigenvalues -- -0.11769 -0.03058 -0.01427 -0.00660 0.01134 Alpha virt. eigenvalues -- 0.01932 0.03406 0.03989 0.04272 0.05730 Alpha virt. eigenvalues -- 0.06071 0.06271 0.07907 0.08373 0.08674 Alpha virt. eigenvalues -- 0.09009 0.09900 0.10629 0.11833 0.12658 Alpha virt. eigenvalues -- 0.13183 0.13561 0.14928 0.15355 0.15538 Alpha virt. eigenvalues -- 0.16787 0.16997 0.17493 0.18130 0.18657 Alpha virt. eigenvalues -- 0.19176 0.20086 0.20442 0.21166 0.22419 Alpha virt. eigenvalues -- 0.22826 0.24320 0.25225 0.25636 0.29250 Alpha virt. eigenvalues -- 0.29424 0.30594 0.31041 0.33393 0.33935 Alpha virt. eigenvalues -- 0.34490 0.35895 0.36306 0.38852 0.39741 Alpha virt. eigenvalues -- 0.40863 0.42834 0.43495 0.44969 0.46176 Alpha virt. eigenvalues -- 0.46893 0.48194 0.48632 0.49718 0.51738 Alpha virt. eigenvalues -- 0.52414 0.53385 0.53764 0.56353 0.57235 Alpha virt. eigenvalues -- 0.59895 0.60465 0.61064 0.62786 0.63831 Alpha virt. eigenvalues -- 0.64502 0.65217 0.68734 0.69129 0.70218 Alpha virt. eigenvalues -- 0.72286 0.73794 0.74421 0.75574 0.76887 Alpha virt. eigenvalues -- 0.77302 0.79179 0.79600 0.81451 0.82365 Alpha virt. eigenvalues -- 0.83067 0.83409 0.87668 0.93096 0.97269 Alpha virt. eigenvalues -- 1.00823 1.05275 1.08574 1.09472 1.10257 Alpha virt. eigenvalues -- 1.12843 1.14371 1.15330 1.16988 1.19946 Alpha virt. eigenvalues -- 1.20761 1.21968 1.24653 1.26043 1.26840 Alpha virt. eigenvalues -- 1.28203 1.30394 1.33881 1.36129 1.41681 Alpha virt. eigenvalues -- 1.43047 1.44775 1.47733 1.49893 1.52028 Alpha virt. eigenvalues -- 1.53960 1.57282 1.61056 1.65665 1.70333 Alpha virt. eigenvalues -- 1.74742 1.76354 1.80693 1.84059 1.86693 Alpha virt. eigenvalues -- 1.88887 1.90084 1.92358 1.94555 1.99068 Alpha virt. eigenvalues -- 1.99984 2.04078 2.04334 2.06815 2.11647 Alpha virt. eigenvalues -- 2.14320 2.20623 2.23156 2.24998 2.32154 Alpha virt. eigenvalues -- 2.35075 2.39918 2.47184 2.54623 2.58562 Alpha virt. eigenvalues -- 2.63359 2.64992 2.69106 2.72439 2.73390 Alpha virt. eigenvalues -- 2.75212 2.80531 2.83223 2.84480 2.85225 Alpha virt. eigenvalues -- 2.88669 2.94557 2.97473 3.03562 3.08343 Alpha virt. eigenvalues -- 3.10751 3.11935 3.16714 3.18076 3.21254 Alpha virt. eigenvalues -- 3.23334 3.27099 3.30584 3.33413 3.36139 Alpha virt. eigenvalues -- 3.37754 3.40465 3.41256 3.46971 3.48438 Alpha virt. eigenvalues -- 3.50031 3.51670 3.54538 3.54834 3.56611 Alpha virt. eigenvalues -- 3.60216 3.62686 3.65151 3.66741 3.68070 Alpha virt. eigenvalues -- 3.71017 3.72019 3.75746 3.78065 3.82507 Alpha virt. eigenvalues -- 3.87764 3.92087 3.93599 3.96475 4.01867 Alpha virt. eigenvalues -- 4.27192 4.41588 4.52676 4.55663 4.77272 Alpha virt. eigenvalues -- 5.06447 5.07935 5.34266 6.02584 6.22105 Alpha virt. eigenvalues -- 6.23419 6.30426 6.32119 6.37035 6.80136 Alpha virt. eigenvalues -- 6.85115 6.88329 7.04660 7.22045 7.25752 Alpha virt. eigenvalues -- 7.58086 7.61151 7.75092 23.65548 23.82241 Alpha virt. eigenvalues -- 23.92651 23.98373 24.11905 24.17829 48.08067 Alpha virt. eigenvalues -- 50.02868 289.78696 289.81486 289.979691020.91251 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.136310 -0.578218 0.404235 -0.710625 0.522920 -0.456993 2 C -0.578218 6.062209 -0.538197 0.608613 -0.590021 0.614710 3 C 0.404235 -0.538197 6.085004 -0.125096 0.515403 -0.636152 4 C -0.710625 0.608613 -0.125096 5.674658 -0.247724 0.570635 5 C 0.522920 -0.590021 0.515403 -0.247724 5.604640 -0.091065 6 C -0.456993 0.614710 -0.636152 0.570635 -0.091065 5.895676 7 H -0.039600 0.012754 -0.010087 0.024242 -0.063040 0.421039 8 H 0.021069 -0.004572 0.022545 -0.069588 0.425766 -0.055245 9 H -0.004716 0.011601 -0.037298 0.412252 -0.068439 0.022529 10 H 0.011298 -0.057099 0.428168 -0.055123 0.023442 -0.006529 11 O -0.004091 0.414746 -0.083448 -0.057724 0.014001 -0.042872 12 Br 0.172067 -0.067997 0.052537 0.015471 0.037017 -0.037676 13 H 0.476430 -0.100717 0.026172 -0.011203 0.019677 -0.058937 7 8 9 10 11 12 1 C -0.039600 0.021069 -0.004716 0.011298 -0.004091 0.172067 2 C 0.012754 -0.004572 0.011601 -0.057099 0.414746 -0.067997 3 C -0.010087 0.022545 -0.037298 0.428168 -0.083448 0.052537 4 C 0.024242 -0.069588 0.412252 -0.055123 -0.057724 0.015471 5 C -0.063040 0.425766 -0.068439 0.023442 0.014001 0.037017 6 C 0.421039 -0.055245 0.022529 -0.006529 -0.042872 -0.037676 7 H 0.560417 -0.007419 -0.000458 0.000096 -0.000538 -0.001621 8 H -0.007419 0.575044 -0.003862 -0.000306 0.000067 -0.001110 9 H -0.000458 -0.003862 0.576452 -0.008626 -0.000686 -0.000429 10 H 0.000096 -0.000306 -0.008626 0.549652 0.008478 -0.001446 11 O -0.000538 0.000067 -0.000686 0.008478 8.177177 -0.014003 12 Br -0.001621 -0.001110 -0.000429 -0.001446 -0.014003 34.930827 13 H -0.005885 -0.000309 0.000070 -0.000325 0.006240 -0.037342 13 1 C 0.476430 2 C -0.100717 3 C 0.026172 4 C -0.011203 5 C 0.019677 6 C -0.058937 7 H -0.005885 8 H -0.000309 9 H 0.000070 10 H -0.000325 11 O 0.006240 12 Br -0.037342 13 H 0.528260 Mulliken charges: 1 1 C 0.049912 2 C 0.212186 3 C -0.103786 4 C -0.028788 5 C -0.102576 6 C -0.139121 7 H 0.110100 8 H 0.097919 9 H 0.101610 10 H 0.108319 11 O -0.417349 12 Br -0.046295 13 H 0.157867 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.207780 2 C 0.212186 3 C 0.004532 4 C 0.072822 5 C -0.004656 6 C -0.029021 11 O -0.417349 12 Br -0.046295 APT charges: 1 1 C 0.175361 2 C 0.691416 3 C -0.200441 4 C 0.154563 5 C -0.053398 6 C -0.037637 7 H 0.045770 8 H 0.045606 9 H 0.032081 10 H 0.050400 11 O -0.662265 12 Br -0.261618 13 H 0.020162 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.195523 2 C 0.691416 3 C -0.150041 4 C 0.186645 5 C -0.007792 6 C 0.008133 11 O -0.662265 12 Br -0.261618 Electronic spatial extent (au): = 1295.5857 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3499 Y= -3.3318 Z= 0.0818 Tot= 4.0780 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.6817 YY= -64.1574 ZZ= -57.0447 XY= 2.7346 XZ= 3.1948 YZ= -3.2187 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9463 YY= -5.5294 ZZ= 1.5832 XY= 2.7346 XZ= 3.1948 YZ= -3.2187 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 39.7000 YYY= -27.4345 ZZZ= -3.1700 XYY= 13.0824 XXY= -3.9817 XXZ= -16.3039 XZZ= 18.0052 YZZ= 0.6512 YYZ= -6.2352 XYZ= 0.8244 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -855.6770 YYYY= -541.3978 ZZZZ= -187.6294 XXXY= 1.1151 XXXZ= 8.6576 YYYX= 12.2893 YYYZ= -18.7059 ZZZX= -7.9903 ZZZY= 4.1055 XXYY= -220.8398 XXZZ= -173.4786 YYZZ= -115.1235 XXYZ= 4.2162 YYXZ= 3.3424 ZZXY= -8.1787 N-N= 5.467559330331D+02 E-N=-7.961819690627D+03 KE= 2.877032270289D+03 Exact polarizability: 111.420 3.672 100.870 7.226 -1.693 72.450 Approx polarizability: 173.958 7.691 174.453 10.086 0.495 120.560 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 --- -1.2965 -0.0045 0.0075 0.0118 3.9698 6.0648 Low frequencies --- 66.5155 150.4180 172.3873 Diagonal vibrational polarizability: 19.2644731 4.4773152 8.3645823 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 -- 66.5151 150.4180 172.3872 Red. masses -- 5.8535 13.1721 4.8810 Frc consts -- 0.0153 0.1756 0.0855 IR Inten -- 2.3025 1.3740 1.6360 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.12 -0.03 -0.13 0.19 0.01 0.15 0.02 2 6 0.03 0.03 0.07 0.17 -0.08 0.06 -0.07 0.13 0.04 3 6 0.24 -0.03 -0.17 0.13 -0.03 0.10 -0.14 0.06 0.17 4 6 0.25 -0.03 -0.16 0.17 -0.05 -0.05 0.09 -0.02 -0.01 5 6 0.10 0.04 0.06 0.11 -0.13 -0.11 0.27 -0.04 -0.19 6 6 -0.01 0.08 0.20 0.00 -0.15 0.06 0.15 0.08 -0.05 7 1 -0.10 0.13 0.35 -0.04 -0.17 0.07 0.27 0.10 -0.12 8 1 0.07 0.05 0.09 0.14 -0.14 -0.28 0.46 -0.13 -0.37 9 1 0.38 -0.09 -0.31 0.24 -0.01 -0.16 0.11 -0.07 -0.02 10 1 0.33 -0.07 -0.30 0.16 -0.01 0.11 -0.32 0.06 0.32 11 8 -0.14 0.03 0.22 0.54 -0.08 -0.27 -0.05 0.15 -0.06 12 35 -0.08 -0.03 -0.06 -0.20 0.11 0.02 -0.04 -0.09 0.02 13 1 0.12 0.11 0.07 -0.03 -0.19 0.21 0.02 0.16 0.01 4 5 6 A A A Frequencies -- 308.7174 432.2046 456.1355 Red. masses -- 4.2506 4.8071 3.3359 Frc consts -- 0.2387 0.5291 0.4089 IR Inten -- 9.4362 3.7325 6.5909 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 -0.08 -0.03 -0.05 0.31 0.02 -0.04 -0.05 2 6 0.10 0.01 -0.12 0.08 -0.03 0.11 -0.04 0.11 0.15 3 6 0.17 -0.02 -0.17 0.19 -0.05 0.01 0.05 -0.02 0.11 4 6 -0.06 0.06 0.19 -0.11 0.08 0.11 0.11 -0.04 -0.05 5 6 0.05 0.02 0.05 -0.01 -0.02 -0.14 -0.16 -0.04 0.15 6 6 0.21 -0.04 -0.19 -0.09 -0.06 0.03 0.05 -0.11 -0.17 7 1 0.42 -0.09 -0.45 -0.09 -0.18 -0.14 0.18 -0.13 -0.30 8 1 0.09 -0.00 0.01 0.13 -0.08 -0.41 -0.28 0.02 0.26 9 1 -0.25 0.11 0.44 -0.27 0.26 0.27 0.39 -0.05 -0.43 10 1 0.18 -0.05 -0.23 0.30 0.06 0.08 0.24 -0.11 -0.18 11 8 -0.05 0.00 0.05 -0.20 0.10 -0.18 -0.04 0.17 -0.08 12 35 -0.08 -0.01 0.04 0.03 -0.00 -0.03 -0.00 -0.01 0.00 13 1 -0.04 0.01 -0.02 0.09 -0.18 0.31 0.01 -0.27 0.03 7 8 9 A A A Frequencies -- 510.9093 541.1339 578.5386 Red. masses -- 5.9679 3.3475 6.4385 Frc consts -- 0.9178 0.5775 1.2697 IR Inten -- 12.4769 4.8107 8.6076 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 -0.08 -0.04 -0.11 0.05 0.20 0.14 0.21 0.04 2 6 0.07 -0.23 0.05 -0.18 -0.07 0.11 0.13 -0.02 0.11 3 6 -0.04 0.04 0.14 -0.09 0.02 -0.10 0.07 -0.29 0.09 4 6 -0.00 0.10 -0.17 -0.07 0.03 -0.03 -0.24 -0.20 -0.10 5 6 0.03 0.25 0.03 0.02 0.16 0.08 -0.12 -0.03 -0.07 6 6 0.10 0.06 -0.01 0.14 0.03 -0.05 -0.10 0.34 -0.17 7 1 -0.16 -0.04 0.07 0.34 -0.13 -0.45 -0.04 0.33 -0.24 8 1 -0.11 0.32 0.27 0.20 0.07 -0.09 0.22 -0.19 0.12 9 1 0.06 0.04 -0.22 0.15 -0.19 -0.26 -0.20 -0.05 -0.22 10 1 0.10 0.30 0.39 0.24 -0.01 -0.43 0.24 -0.25 -0.00 11 8 -0.18 -0.15 -0.16 0.08 -0.11 -0.02 0.10 0.01 0.08 12 35 -0.04 0.00 0.03 0.02 -0.01 -0.01 -0.01 -0.00 0.00 13 1 0.27 -0.06 -0.01 -0.05 0.10 0.16 0.16 0.04 0.08 10 11 12 A A A Frequencies -- 742.4898 749.7185 780.0605 Red. masses -- 1.5871 4.1715 2.6597 Frc consts -- 0.5155 1.3815 0.9535 IR Inten -- 77.0727 5.9178 7.7676 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.12 0.25 -0.13 0.03 -0.06 0.02 -0.14 2 6 0.01 0.01 -0.01 -0.06 0.15 0.11 -0.17 -0.05 0.18 3 6 0.00 -0.02 -0.04 -0.14 -0.03 -0.19 0.10 -0.00 -0.00 4 6 0.03 -0.04 -0.08 -0.19 -0.04 -0.04 -0.00 0.05 0.12 5 6 0.01 0.02 0.01 0.08 0.03 -0.07 0.09 -0.04 -0.10 6 6 0.09 -0.01 -0.11 0.04 -0.12 0.07 0.02 0.07 -0.06 7 1 -0.18 0.10 0.26 -0.34 -0.18 0.31 -0.28 0.33 0.55 8 1 -0.30 0.16 0.50 -0.05 0.08 0.14 -0.19 0.09 0.31 9 1 -0.24 0.04 0.28 -0.21 -0.23 0.05 -0.01 0.11 0.11 10 1 -0.35 0.07 0.38 -0.05 -0.12 -0.41 0.35 -0.02 -0.23 11 8 0.01 0.01 0.01 0.07 0.15 0.03 0.01 -0.05 -0.06 12 35 0.00 -0.00 -0.01 -0.01 0.00 0.01 0.00 -0.00 0.00 13 1 -0.14 -0.09 0.18 0.32 -0.25 0.04 -0.01 -0.10 -0.12 13 14 15 A A A Frequencies -- 859.7752 960.2502 965.0242 Red. masses -- 1.8565 5.7902 2.6432 Frc consts -- 0.8086 3.1456 1.4503 IR Inten -- 1.5836 4.9920 0.9986 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 -0.08 -0.30 -0.21 -0.17 0.08 -0.06 0.06 2 6 -0.13 -0.00 0.13 0.10 0.03 -0.00 -0.04 0.01 -0.03 3 6 0.09 -0.03 -0.10 0.07 -0.20 0.13 -0.05 -0.03 -0.03 4 6 0.05 -0.02 -0.05 -0.07 -0.10 -0.05 0.19 -0.05 0.19 5 6 -0.04 0.02 0.05 0.15 0.37 -0.02 -0.04 0.13 -0.04 6 6 -0.04 0.03 0.05 0.03 0.01 0.09 -0.09 0.11 -0.11 7 1 0.22 -0.09 -0.33 0.05 -0.11 -0.13 -0.42 -0.04 -0.06 8 1 0.14 -0.06 -0.22 0.22 0.35 -0.02 0.02 0.12 -0.29 9 1 -0.26 0.09 0.34 -0.12 -0.28 0.12 0.27 -0.25 0.16 10 1 -0.40 0.11 0.51 0.15 -0.22 0.05 -0.39 -0.35 -0.19 11 8 0.03 0.00 -0.03 -0.00 0.10 0.02 -0.00 -0.03 -0.00 12 35 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 13 1 0.20 -0.04 -0.14 -0.10 -0.35 -0.22 0.02 -0.27 0.15 16 17 18 A A A Frequencies -- 992.4856 1013.4604 1024.8035 Red. masses -- 1.3109 1.3329 2.0817 Frc consts -- 0.7608 0.8066 1.2881 IR Inten -- 1.6992 0.7579 3.9535 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 0.01 0.00 -0.00 0.04 0.15 -0.01 2 6 0.01 -0.00 0.01 -0.00 -0.00 0.01 -0.07 0.01 -0.02 3 6 0.02 0.00 -0.03 -0.06 0.02 0.07 0.07 -0.10 0.06 4 6 -0.05 0.01 -0.00 0.08 -0.03 -0.10 -0.00 -0.02 0.01 5 6 -0.04 0.01 0.10 -0.04 0.01 0.05 -0.05 0.10 -0.04 6 6 0.07 -0.02 -0.07 0.01 -0.00 -0.02 0.03 -0.17 0.01 7 1 -0.26 0.20 0.51 -0.07 0.04 0.11 -0.31 -0.29 0.13 8 1 0.45 -0.21 -0.48 0.15 -0.08 -0.23 -0.24 0.19 -0.30 9 1 0.10 -0.04 -0.20 -0.45 0.17 0.59 0.01 0.07 -0.02 10 1 -0.08 0.11 0.20 0.33 -0.09 -0.42 -0.03 -0.17 0.06 11 8 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.02 -0.01 0.01 12 35 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 1 -0.04 -0.10 0.02 -0.01 -0.00 0.01 -0.09 0.68 -0.11 19 20 21 A A A Frequencies -- 1130.5290 1163.7813 1198.6179 Red. masses -- 1.1237 1.3488 1.1235 Frc consts -- 0.8462 1.0763 0.9510 IR Inten -- 4.9126 19.4242 6.0333 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.04 0.01 -0.07 0.03 0.01 0.01 -0.00 2 6 0.03 -0.01 -0.02 -0.09 0.04 -0.07 0.03 -0.01 0.03 3 6 -0.02 0.00 -0.00 0.04 -0.04 0.05 -0.02 -0.04 -0.00 4 6 0.01 -0.00 0.01 -0.01 0.05 -0.02 -0.01 0.04 -0.01 5 6 -0.02 -0.00 -0.01 0.02 -0.01 0.02 -0.03 0.01 -0.02 6 6 0.02 -0.01 -0.03 0.03 0.03 0.01 0.04 -0.01 0.04 7 1 0.00 0.05 0.07 -0.13 -0.11 -0.06 0.47 0.36 0.20 8 1 -0.11 0.04 -0.04 0.31 -0.14 0.26 -0.36 0.17 -0.33 9 1 0.03 -0.03 -0.01 -0.05 0.71 -0.23 -0.02 0.23 -0.08 10 1 -0.02 -0.02 -0.03 -0.24 -0.34 -0.13 -0.29 -0.32 -0.15 11 8 -0.01 -0.01 0.00 0.01 -0.02 0.01 -0.00 -0.01 -0.01 12 35 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 13 1 0.91 0.00 -0.37 0.11 -0.01 -0.03 -0.07 -0.21 0.10 22 23 24 A A A Frequencies -- 1254.9572 1325.2426 1405.9149 Red. masses -- 1.9248 1.7650 1.5215 Frc consts -- 1.7861 1.8264 1.7719 IR Inten -- 18.5647 7.8540 4.1038 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.04 0.03 -0.22 0.06 -0.03 -0.03 -0.02 2 6 0.17 -0.08 0.17 -0.05 0.01 -0.02 0.05 -0.03 0.04 3 6 -0.05 0.04 -0.06 0.02 0.01 0.01 -0.10 -0.05 -0.07 4 6 0.01 0.04 -0.00 0.00 -0.02 0.01 0.03 -0.05 0.04 5 6 0.01 -0.00 0.01 -0.05 -0.01 -0.03 0.05 -0.03 0.05 6 6 -0.02 -0.02 -0.03 0.02 0.08 -0.03 0.05 0.08 0.00 7 1 -0.15 -0.10 -0.05 0.27 0.33 0.11 -0.31 -0.23 -0.15 8 1 0.26 -0.12 0.23 -0.13 0.03 -0.08 -0.36 0.16 -0.31 9 1 0.01 0.02 0.01 -0.00 -0.10 0.04 -0.01 0.59 -0.17 10 1 -0.48 -0.37 -0.27 0.07 0.06 0.05 0.22 0.28 0.12 11 8 -0.02 0.02 -0.03 0.01 0.04 0.01 0.00 0.03 0.00 12 35 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 13 1 -0.13 0.51 -0.16 -0.07 0.80 -0.21 -0.06 0.08 -0.04 25 26 27 A A A Frequencies -- 1448.2083 1598.5827 1682.6937 Red. masses -- 1.7609 7.4077 5.2158 Frc consts -- 2.1760 11.1533 8.7013 IR Inten -- 13.5899 15.7967 6.3324 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.01 0.03 -0.02 0.04 0.03 0.01 0.03 2 6 0.01 -0.02 0.01 -0.03 0.04 -0.03 -0.00 0.08 0.01 3 6 -0.09 -0.06 -0.06 -0.13 -0.37 -0.02 0.11 0.22 0.03 4 6 0.07 -0.06 0.07 0.06 0.43 -0.08 -0.11 -0.26 -0.01 5 6 -0.05 0.11 -0.07 0.27 -0.07 0.21 0.28 0.06 0.18 6 6 -0.07 -0.11 -0.02 -0.26 -0.07 -0.17 -0.27 -0.10 -0.16 7 1 0.39 0.31 0.18 0.08 0.27 -0.03 0.16 0.32 0.00 8 1 0.41 -0.10 0.32 -0.05 0.10 -0.06 -0.21 0.33 -0.25 9 1 0.06 0.43 -0.08 0.11 -0.29 0.20 -0.16 0.34 -0.23 10 1 0.26 0.30 0.14 0.26 -0.01 0.24 -0.17 -0.02 -0.14 11 8 0.01 0.02 0.01 0.02 0.01 0.02 -0.02 -0.07 -0.02 12 35 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 1 0.02 0.03 0.01 0.08 0.21 -0.05 0.08 0.15 -0.03 28 29 30 A A A Frequencies -- 1731.3874 3133.5592 3160.9411 Red. masses -- 11.0593 1.0865 1.0877 Frc consts -- 19.5328 6.2858 6.4033 IR Inten -- 241.2529 1.2335 7.0874 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.02 -0.03 -0.02 -0.07 0.00 0.00 0.00 2 6 0.19 0.70 0.18 -0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 -0.05 -0.09 -0.03 0.00 0.00 -0.00 0.01 -0.01 0.01 4 6 0.02 0.01 0.01 -0.00 0.00 -0.00 -0.06 -0.02 -0.04 5 6 -0.08 -0.00 -0.05 0.00 0.00 0.00 0.01 0.03 0.00 6 6 0.08 0.02 0.04 0.00 -0.00 0.00 0.00 -0.01 0.01 7 1 -0.02 -0.09 0.01 -0.04 0.06 -0.05 -0.06 0.11 -0.08 8 1 0.04 -0.07 0.05 -0.00 -0.01 -0.00 -0.16 -0.33 -0.01 9 1 0.01 -0.04 0.04 0.01 0.00 0.00 0.71 0.20 0.50 10 1 0.19 0.20 0.14 0.00 -0.00 0.00 -0.10 0.17 -0.12 11 8 -0.11 -0.46 -0.11 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 35 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 13 1 -0.09 0.20 -0.06 0.37 0.27 0.88 -0.01 -0.01 -0.02 31 32 33 A A A Frequencies -- 3174.3697 3190.1240 3196.3309 Red. masses -- 1.0871 1.0966 1.0959 Frc consts -- 6.4540 6.5750 6.5966 IR Inten -- 3.1766 7.9695 2.4503 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 2 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 6 0.01 -0.01 0.01 0.01 -0.02 0.01 0.03 -0.06 0.04 4 6 -0.02 -0.01 -0.02 -0.00 0.00 -0.00 0.02 0.01 0.01 5 6 -0.02 -0.05 0.00 -0.03 -0.05 -0.00 0.01 0.02 0.00 6 6 -0.03 0.04 -0.03 0.03 -0.04 0.03 -0.01 0.01 -0.01 7 1 0.30 -0.50 0.36 -0.30 0.50 -0.36 0.08 -0.13 0.09 8 1 0.26 0.57 0.00 0.28 0.58 0.01 -0.10 -0.21 -0.00 9 1 0.26 0.07 0.19 0.05 0.01 0.04 -0.24 -0.07 -0.16 10 1 -0.06 0.10 -0.07 -0.14 0.24 -0.17 -0.39 0.66 -0.47 11 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 12 35 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 0.03 0.02 0.06 -0.02 -0.02 -0.05 0.01 0.01 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 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 8 and mass 15.99491 Atom 12 has atomic number 35 and mass 78.91834 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 171.95238 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 794.646991 1623.326669 2088.976127 X 0.999009 0.033876 0.028874 Y -0.033016 0.999012 -0.029737 Z -0.029853 0.028754 0.999141 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10900 0.05336 0.04146 Rotational constants (GHZ): 2.27112 1.11175 0.86394 Zero-point vibrational energy 245834.2 (Joules/Mol) 58.75578 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.70 216.42 248.03 444.18 621.85 (Kelvin) 656.28 735.08 778.57 832.39 1068.28 1078.68 1122.33 1237.02 1381.59 1388.45 1427.97 1458.14 1474.46 1626.58 1674.42 1724.54 1805.60 1906.73 2022.80 2083.65 2300.00 2421.02 2491.08 4508.49 4547.89 4567.21 4589.88 4598.81 Zero-point correction= 0.093633 (Hartree/Particle) Thermal correction to Energy= 0.100678 Thermal correction to Enthalpy= 0.101622 Thermal correction to Gibbs Free Energy= 0.060589 Sum of electronic and zero-point Energies= -2880.978648 Sum of electronic and thermal Energies= -2880.971604 Sum of electronic and thermal Enthalpies= -2880.970660 Sum of electronic and thermal Free Energies= -2881.011693 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 63.176 25.562 86.362 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.334 Rotational 0.889 2.981 29.379 Vibrational 61.399 19.600 15.649 Vibration 1 0.598 1.970 4.254 Vibration 2 0.618 1.902 2.667 Vibration 3 0.626 1.876 2.409 Vibration 4 0.698 1.657 1.369 Vibration 5 0.793 1.400 0.851 Vibration 6 0.814 1.347 0.777 Vibration 7 0.866 1.226 0.631 Vibration 8 0.896 1.159 0.563 Vibration 9 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.135258D-27 -27.868836 -64.170366 Total V=0 0.158290D+16 15.199454 34.998035 Vib (Bot) 0.259714D-41 -41.585505 -95.754163 Vib (Bot) 1 0.310212D+01 0.491658 1.132085 Vib (Bot) 2 0.134787D+01 0.129649 0.298527 Vib (Bot) 3 0.116811D+01 0.067485 0.155390 Vib (Bot) 4 0.612966D+00 -0.212564 -0.489446 Vib (Bot) 5 0.402445D+00 -0.395294 -0.910198 Vib (Bot) 6 0.374078D+00 -0.427038 -0.983291 Vib (Bot) 7 0.318559D+00 -0.496810 -1.143947 Vib (Bot) 8 0.292469D+00 -0.533921 -1.229398 Vib (Bot) 9 0.263776D+00 -0.578764 -1.332653 Vib (V=0) 0.303938D+02 1.482785 3.414239 Vib (V=0) 1 0.364216D+01 0.561358 1.292576 Vib (V=0) 2 0.193762D+01 0.287269 0.661462 Vib (V=0) 3 0.177063D+01 0.248127 0.571333 Vib (V=0) 4 0.129103D+01 0.110936 0.255440 Vib (V=0) 5 0.114184D+01 0.057606 0.132643 Vib (V=0) 6 0.112445D+01 0.050939 0.117292 Vib (V=0) 7 0.109286D+01 0.038564 0.088796 Vib (V=0) 8 0.107926D+01 0.033125 0.076272 Vib (V=0) 9 0.106531D+01 0.027477 0.063268 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.886270D+08 7.947566 18.299947 Rotational 0.587628D+06 5.769102 13.283849 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068374 -0.000017722 0.000140312 2 6 -0.000066428 -0.000072786 -0.000357004 3 6 0.000198193 -0.000014080 0.000161631 4 6 -0.000001052 0.000023965 0.000039622 5 6 -0.000037651 -0.000005453 -0.000040031 6 6 0.000027542 0.000012818 0.000006304 7 1 0.000010539 0.000003670 0.000000993 8 1 -0.000007757 0.000001186 0.000006914 9 1 0.000004784 -0.000009642 -0.000010511 10 1 -0.000033483 0.000004440 -0.000032649 11 8 -0.000047653 0.000046008 0.000083396 12 35 0.000012682 0.000021576 0.000012586 13 1 0.000008659 0.000006018 -0.000011563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357004 RMS 0.000079846 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000181139 RMS 0.000037204 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00295 0.01027 0.01281 0.01766 0.01995 Eigenvalues --- 0.02404 0.02771 0.03123 0.03573 0.05689 Eigenvalues --- 0.08838 0.10307 0.11010 0.11498 0.12097 Eigenvalues --- 0.12483 0.13166 0.16989 0.18099 0.19669 Eigenvalues --- 0.21159 0.24926 0.29168 0.29495 0.32859 Eigenvalues --- 0.34852 0.35464 0.35742 0.35813 0.36036 Eigenvalues --- 0.52943 0.55062 0.80901 Angle between quadratic step and forces= 63.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00052503 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89154 -0.00014 0.00000 -0.00084 -0.00084 2.89070 R2 2.79803 0.00002 0.00000 0.00013 0.00013 2.79816 R3 3.83133 -0.00003 0.00000 -0.00017 -0.00017 3.83115 R4 2.05276 0.00000 0.00000 0.00000 0.00000 2.05277 R5 2.76979 0.00018 0.00000 0.00077 0.00077 2.77056 R6 2.29584 0.00009 0.00000 0.00013 0.00013 2.29597 R7 2.54378 -0.00003 0.00000 -0.00012 -0.00012 2.54366 R8 2.04581 -0.00003 0.00000 -0.00010 -0.00010 2.04571 R9 2.74857 0.00002 0.00000 0.00015 0.00015 2.74872 R10 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R11 2.53260 -0.00001 0.00000 -0.00006 -0.00006 2.53254 R12 2.04688 -0.00001 0.00000 -0.00002 -0.00002 2.04686 R13 2.04671 -0.00000 0.00000 -0.00001 -0.00001 2.04671 A1 2.03122 -0.00002 0.00000 -0.00028 -0.00028 2.03095 A2 1.84768 -0.00000 0.00000 -0.00007 -0.00007 1.84761 A3 1.91322 0.00002 0.00000 0.00022 0.00022 1.91345 A4 1.87084 0.00001 0.00000 0.00015 0.00015 1.87099 A5 1.99157 -0.00001 0.00000 -0.00013 -0.00013 1.99144 A6 1.78599 0.00000 0.00000 0.00016 0.00016 1.78615 A7 2.03211 0.00004 0.00000 0.00030 0.00030 2.03241 A8 2.10292 0.00004 0.00000 0.00028 0.00028 2.10320 A9 2.14766 -0.00008 0.00000 -0.00060 -0.00060 2.14706 A10 2.10100 -0.00003 0.00000 -0.00023 -0.00023 2.10077 A11 2.04111 -0.00002 0.00000 -0.00039 -0.00039 2.04072 A12 2.13771 0.00005 0.00000 0.00060 0.00060 2.13831 A13 2.13448 -0.00003 0.00000 -0.00026 -0.00026 2.13422 A14 2.09023 0.00003 0.00000 0.00028 0.00028 2.09052 A15 2.05838 0.00001 0.00000 -0.00002 -0.00002 2.05836 A16 2.11711 0.00003 0.00000 0.00020 0.00020 2.11731 A17 2.06735 -0.00002 0.00000 -0.00013 -0.00013 2.06722 A18 2.09864 -0.00001 0.00000 -0.00007 -0.00007 2.09857 A19 2.10775 0.00001 0.00000 0.00006 0.00006 2.10781 A20 2.05421 0.00000 0.00000 0.00006 0.00006 2.05427 A21 2.12085 -0.00002 0.00000 -0.00012 -0.00012 2.12073 D1 -0.32069 0.00000 0.00000 -0.00081 -0.00081 -0.32149 D2 2.78791 -0.00001 0.00000 -0.00134 -0.00134 2.78656 D3 1.75525 0.00000 0.00000 -0.00083 -0.00083 1.75442 D4 -1.41934 -0.00001 0.00000 -0.00137 -0.00137 -1.42071 D5 -2.61344 0.00002 0.00000 -0.00058 -0.00058 -2.61403 D6 0.49515 0.00000 0.00000 -0.00112 -0.00112 0.49403 D7 0.20021 -0.00000 0.00000 0.00051 0.00051 0.20072 D8 -2.97013 -0.00000 0.00000 0.00050 0.00050 -2.96963 D9 -1.86311 0.00001 0.00000 0.00065 0.00065 -1.86246 D10 1.24974 0.00001 0.00000 0.00065 0.00065 1.25038 D11 2.45588 0.00000 0.00000 0.00044 0.00044 2.45632 D12 -0.71446 0.00000 0.00000 0.00043 0.00043 -0.71403 D13 0.25529 -0.00000 0.00000 0.00073 0.00073 0.25602 D14 -2.97223 0.00000 0.00000 0.00053 0.00053 -2.97170 D15 -2.85237 0.00001 0.00000 0.00126 0.00126 -2.85111 D16 0.20329 0.00002 0.00000 0.00106 0.00106 0.20435 D17 -0.05625 0.00001 0.00000 -0.00024 -0.00023 -0.05649 D18 3.06997 0.00001 0.00000 -0.00002 -0.00002 3.06995 D19 -3.10703 0.00001 0.00000 0.00003 0.00003 -3.10700 D20 0.01919 0.00001 0.00000 0.00024 0.00024 0.01943 D21 -0.08338 0.00001 0.00000 -0.00004 -0.00004 -0.08342 D22 3.07250 0.00000 0.00000 -0.00013 -0.00013 3.07237 D23 3.07332 0.00000 0.00000 -0.00025 -0.00025 3.07307 D24 -0.05399 -0.00000 0.00000 -0.00034 -0.00034 -0.05433 D25 0.00053 -0.00000 0.00000 -0.00008 -0.00008 0.00045 D26 -3.11120 -0.00000 0.00000 -0.00008 -0.00008 -3.11128 D27 3.12759 0.00000 0.00000 0.00001 0.00001 3.12760 D28 0.01585 0.00000 0.00000 0.00002 0.00002 0.01587 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.002320 0.001800 NO RMS Displacement 0.000525 0.001200 YES Predicted change in Energy=-2.547799D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5297 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.4807 -DE/DX = 0.0 ! ! R3 R(1,12) 2.0274 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0863 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4661 -DE/DX = 0.0002 ! ! R6 R(2,11) 1.215 -DE/DX = 0.0001 ! ! R7 R(3,4) 1.346 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0825 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4546 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0846 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3402 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0832 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0831 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.3646 -DE/DX = 0.0 ! ! A2 A(2,1,12) 105.8605 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.6323 -DE/DX = 0.0 ! ! A4 A(6,1,12) 107.1997 -DE/DX = 0.0 ! ! A5 A(6,1,13) 114.1013 -DE/DX = 0.0 ! ! A6 A(12,1,13) 102.3386 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.4487 -DE/DX = 0.0 ! ! A8 A(1,2,11) 120.5043 -DE/DX = 0.0 ! ! A9 A(3,2,11) 123.0173 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 120.3653 -DE/DX = 0.0 ! ! A11 A(2,3,10) 116.9248 -DE/DX = 0.0 ! ! A12 A(4,3,10) 122.516 -DE/DX = 0.0001 ! ! A13 A(3,4,5) 122.2816 -DE/DX = 0.0 ! ! A14 A(3,4,9) 119.7777 -DE/DX = 0.0 ! ! A15 A(5,4,9) 117.9352 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.3127 -DE/DX = 0.0 ! ! A17 A(4,5,8) 118.4429 -DE/DX = 0.0 ! ! A18 A(6,5,8) 120.2395 -DE/DX = 0.0 ! ! A19 A(1,6,5) 120.7686 -DE/DX = 0.0 ! ! A20 A(1,6,7) 117.7013 -DE/DX = 0.0 ! ! A21 A(5,6,7) 121.509 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -18.4202 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 159.6583 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 100.5207 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) -81.4008 -DE/DX = 0.0 ! ! D5 D(13,1,2,3) -149.7726 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) 28.3059 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 11.5002 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -170.1472 -DE/DX = 0.0 ! ! D9 D(12,1,6,5) -106.711 -DE/DX = 0.0 ! ! D10 D(12,1,6,7) 71.6416 -DE/DX = 0.0 ! ! D11 D(13,1,6,5) 140.7366 -DE/DX = 0.0 ! ! D12 D(13,1,6,7) -40.9109 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 14.6688 -DE/DX = 0.0 ! ! D14 D(1,2,3,10) -170.2658 -DE/DX = 0.0 ! ! D15 D(11,2,3,4) -163.3568 -DE/DX = 0.0 ! ! D16 D(11,2,3,10) 11.7086 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -3.2366 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) 175.8949 -DE/DX = 0.0 ! ! D19 D(10,3,4,5) -178.0182 -DE/DX = 0.0 ! ! D20 D(10,3,4,9) 1.1133 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -4.7795 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 176.0336 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 176.0738 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -3.1132 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0258 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -178.2633 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.1983 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.9091 -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 0.160439D+01 0.407796D+01 0.136026D+02 x 0.150953D+01 0.383685D+01 0.127983D+02 y 0.265022D+00 0.673619D+00 0.224695D+01 z -0.474510D+00 -0.120608D+01 -0.402306D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.949133D+02 0.140647D+02 0.156491D+02 aniso 0.377422D+02 0.559282D+01 0.622285D+01 xx 0.109102D+03 0.161673D+02 0.179885D+02 yx 0.907387D+01 0.134461D+01 0.149608D+01 yy 0.764884D+02 0.113344D+02 0.126112D+02 zx 0.260088D+01 0.385411D+00 0.428828D+00 zy 0.103127D+02 0.152819D+01 0.170034D+01 zz 0.991492D+02 0.146924D+02 0.163475D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.04837201 0.01229066 0.04820666 6 2.59300783 -0.71269330 -0.87836094 6 4.68690782 -0.23741082 0.87133899 6 4.22723717 0.25194644 3.32491779 6 1.67678175 0.46234708 4.32768660 6 -0.34720431 0.35340410 2.80924236 1 -2.24686387 0.56185185 3.54196275 1 1.44064348 0.73685189 6.34228325 1 5.79306627 0.47607083 4.62841061 1 6.58151457 -0.45372105 0.13038160 8 2.87807253 -1.68980784 -2.93624044 35 -0.85046250 3.37584480 -1.60171050 1 -1.44210210 -1.23460678 -0.79831836 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.160439D+01 0.407796D+01 0.136026D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.160439D+01 0.407796D+01 0.136026D+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 0.949133D+02 0.140647D+02 0.156491D+02 aniso 0.377422D+02 0.559282D+01 0.622285D+01 xx 0.983555D+02 0.145748D+02 0.162166D+02 yx -0.143642D+02 -0.212856D+01 -0.236834D+01 yy 0.786773D+02 0.116588D+02 0.129721D+02 zx 0.689402D+01 0.102159D+01 0.113667D+01 zy -0.118224D+01 -0.175189D+00 -0.194925D+00 zz 0.107707D+03 0.159606D+02 0.177585D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C6H5Br1O1\ESSELMAN\15-F eb-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C6H5OBr ortho-bromination arenium phenoxide C1\\0,1\C, 0.0166720372,0.0009171279,-0.0327029298\C,-0.047841372,0.1278371072,1. 4907971456\C,1.2045255748,-0.0983333838,2.2179392631\C,2.3801304649,-0 .1081880346,1.5622951412\C,2.4651656893,0.0323533028,0.1171201194\C,1. 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LIFE IS SO UNCERTAIN - EAT DESSERT FIRST. Job cpu time: 0 days 0 hours 25 minutes 0.8 seconds. Elapsed time: 0 days 0 hours 25 minutes 4.0 seconds. File lengths (MBytes): RWF= 113 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sat Feb 15 13:17:29 2025.