Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/163644/Gau-439156.inp" -scrdir="/scratch/webmo-1704971/163644/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 439157. 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 24-Sep-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=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; ----------------------------------- C8H8ONBr meta-bromoacetanilide 2 Cs ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 Br 8 B10 9 A9 4 D8 0 H 7 B11 8 A10 9 D9 0 H 6 B12 7 A11 8 D10 0 H 5 B13 4 A12 9 D11 0 H 3 B14 4 A13 5 D12 0 O 2 B15 3 A14 4 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.5189 B2 1.37944 B3 1.40783 B4 1.39801 B5 1.39025 B6 1.39032 B7 1.38746 B8 1.40115 B9 1.08309 B10 1.91924 B11 1.08088 B12 1.08349 B13 1.0776 B14 1.00886 B15 1.21574 B16 1.11664 B17 1.13303 B18 1.12959 A1 113.64612 A2 129.36235 A3 123.60502 A4 119.15315 A5 121.89291 A6 118.00039 A7 119.57914 A8 120.29987 A9 118.81353 A10 120.82293 A11 119.16815 A12 119.69409 A13 114.92443 A14 123.814 A15 107.7519 A16 109.01118 A17 111.73604 D1 178.09509 D2 1.46879 D3 179.78563 D4 -0.01682 D5 0.01746 D6 0.01053 D7 -179.83734 D8 -179.99169 D9 179.83259 D10 179.83734 D11 -179.99893 D12 -179.12952 D13 -0.88103 D14 165.23017 D15 -76.19363 D16 43.68742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5189 estimate D2E/DX2 ! ! R2 R(1,17) 1.1166 estimate D2E/DX2 ! ! R3 R(1,18) 1.133 estimate D2E/DX2 ! ! R4 R(1,19) 1.1296 estimate D2E/DX2 ! ! R5 R(2,3) 1.3794 estimate D2E/DX2 ! ! R6 R(2,16) 1.2157 estimate D2E/DX2 ! ! R7 R(3,4) 1.4078 estimate D2E/DX2 ! ! R8 R(3,15) 1.0089 estimate D2E/DX2 ! ! R9 R(4,5) 1.398 estimate D2E/DX2 ! ! R10 R(4,9) 1.4012 estimate D2E/DX2 ! ! R11 R(5,6) 1.3903 estimate D2E/DX2 ! ! R12 R(5,14) 1.0776 estimate D2E/DX2 ! ! R13 R(6,7) 1.3903 estimate D2E/DX2 ! ! R14 R(6,13) 1.0835 estimate D2E/DX2 ! ! R15 R(7,8) 1.3875 estimate D2E/DX2 ! ! R16 R(7,12) 1.0809 estimate D2E/DX2 ! ! R17 R(8,9) 1.3831 estimate D2E/DX2 ! ! R18 R(8,11) 1.9192 estimate D2E/DX2 ! ! R19 R(9,10) 1.0831 estimate D2E/DX2 ! ! A1 A(2,1,17) 107.7519 estimate D2E/DX2 ! ! A2 A(2,1,18) 109.0112 estimate D2E/DX2 ! ! A3 A(2,1,19) 111.736 estimate D2E/DX2 ! ! A4 A(17,1,18) 109.3528 estimate D2E/DX2 ! ! A5 A(17,1,19) 110.4806 estimate D2E/DX2 ! ! A6 A(18,1,19) 108.4756 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.6461 estimate D2E/DX2 ! ! A8 A(1,2,16) 122.5316 estimate D2E/DX2 ! ! A9 A(3,2,16) 123.814 estimate D2E/DX2 ! ! A10 A(2,3,4) 129.3624 estimate D2E/DX2 ! ! A11 A(2,3,15) 115.7108 estimate D2E/DX2 ! ! A12 A(4,3,15) 114.9244 estimate D2E/DX2 ! ! A13 A(3,4,5) 123.605 estimate D2E/DX2 ! ! A14 A(3,4,9) 116.8155 estimate D2E/DX2 ! ! A15 A(5,4,9) 119.5791 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.1532 estimate D2E/DX2 ! ! A17 A(4,5,14) 119.6941 estimate D2E/DX2 ! ! A18 A(6,5,14) 121.1528 estimate D2E/DX2 ! ! A19 A(5,6,7) 121.8929 estimate D2E/DX2 ! ! A20 A(5,6,13) 118.9387 estimate D2E/DX2 ! ! A21 A(7,6,13) 119.1681 estimate D2E/DX2 ! ! A22 A(6,7,8) 118.0004 estimate D2E/DX2 ! ! A23 A(6,7,12) 121.1765 estimate D2E/DX2 ! ! A24 A(8,7,12) 120.8229 estimate D2E/DX2 ! ! A25 A(7,8,9) 121.6742 estimate D2E/DX2 ! ! A26 A(7,8,11) 119.5123 estimate D2E/DX2 ! ! A27 A(9,8,11) 118.8135 estimate D2E/DX2 ! ! A28 A(4,9,8) 119.7002 estimate D2E/DX2 ! ! A29 A(4,9,10) 120.2999 estimate D2E/DX2 ! ! A30 A(8,9,10) 119.9997 estimate D2E/DX2 ! ! D1 D(17,1,2,3) 165.2302 estimate D2E/DX2 ! ! D2 D(17,1,2,16) -15.7788 estimate D2E/DX2 ! ! D3 D(18,1,2,3) -76.1936 estimate D2E/DX2 ! ! D4 D(18,1,2,16) 102.7974 estimate D2E/DX2 ! ! D5 D(19,1,2,3) 43.6874 estimate D2E/DX2 ! ! D6 D(19,1,2,16) -137.3216 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 178.0951 estimate D2E/DX2 ! ! D8 D(1,2,3,15) -1.3027 estimate D2E/DX2 ! ! D9 D(16,2,3,4) -0.881 estimate D2E/DX2 ! ! D10 D(16,2,3,15) 179.7212 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 1.4688 estimate D2E/DX2 ! ! D12 D(2,3,4,9) -178.7504 estimate D2E/DX2 ! ! D13 D(15,3,4,5) -179.1295 estimate D2E/DX2 ! ! D14 D(15,3,4,9) 0.6513 estimate D2E/DX2 ! ! D15 D(3,4,5,6) 179.7856 estimate D2E/DX2 ! ! D16 D(3,4,5,14) -0.2238 estimate D2E/DX2 ! ! D17 D(9,4,5,6) 0.0105 estimate D2E/DX2 ! ! D18 D(9,4,5,14) -179.9989 estimate D2E/DX2 ! ! D19 D(3,4,9,8) -179.7957 estimate D2E/DX2 ! ! D20 D(3,4,9,10) 0.3725 estimate D2E/DX2 ! ! D21 D(5,4,9,8) -0.0056 estimate D2E/DX2 ! ! D22 D(5,4,9,10) -179.8373 estimate D2E/DX2 ! ! D23 D(4,5,6,7) -0.0168 estimate D2E/DX2 ! ! D24 D(4,5,6,13) -179.8371 estimate D2E/DX2 ! ! D25 D(14,5,6,7) 179.9928 estimate D2E/DX2 ! ! D26 D(14,5,6,13) 0.1725 estimate D2E/DX2 ! ! D27 D(5,6,7,8) 0.0175 estimate D2E/DX2 ! ! D28 D(5,6,7,12) -179.8268 estimate D2E/DX2 ! ! D29 D(13,6,7,8) 179.8373 estimate D2E/DX2 ! ! D30 D(13,6,7,12) -0.0069 estimate D2E/DX2 ! ! D31 D(6,7,8,9) -0.0122 estimate D2E/DX2 ! ! D32 D(6,7,8,11) 179.986 estimate D2E/DX2 ! ! D33 D(12,7,8,9) 179.8326 estimate D2E/DX2 ! ! D34 D(12,7,8,11) -0.1692 estimate D2E/DX2 ! ! D35 D(7,8,9,4) 0.0065 estimate D2E/DX2 ! ! D36 D(7,8,9,10) 179.8388 estimate D2E/DX2 ! ! D37 D(11,8,9,4) -179.9917 estimate D2E/DX2 ! ! D38 D(11,8,9,10) -0.1594 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= 97 maximum allowed number of steps= 114. 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 1.518903 3 7 0 1.263620 0.000000 2.072177 4 6 0 1.645205 0.036181 3.426824 5 6 0 0.734223 0.050777 4.487171 6 6 0 1.213819 0.082348 5.791701 7 6 0 2.575144 0.099523 6.073630 8 6 0 3.461611 0.084594 5.006391 9 6 0 3.020157 0.053326 3.695963 10 1 0 3.736184 0.044945 2.883358 11 35 0 5.350451 0.107753 5.345856 12 1 0 2.935327 0.121265 7.092506 13 1 0 0.504743 0.090883 6.610903 14 1 0 -0.323645 0.037615 4.282303 15 1 0 2.029026 -0.020665 1.415279 16 8 0 -1.024822 0.018049 2.172683 17 1 0 -1.028333 -0.271118 -0.340459 18 1 0 0.255639 1.040276 -0.369087 19 1 0 0.758749 -0.724758 -0.418321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518903 0.000000 3 N 2.427066 1.379437 0.000000 4 C 3.801464 2.519558 1.407830 0.000000 5 C 4.547128 3.058150 2.472861 1.398012 0.000000 6 C 5.918103 4.442628 3.720769 2.404343 1.390254 7 C 6.597746 5.233241 4.212082 2.806133 2.430683 8 C 6.087188 4.914518 3.667143 2.407636 2.776577 9 C 4.773294 3.723410 2.392686 1.401151 2.418990 10 H 4.719624 3.977792 2.602616 2.160470 3.403531 11 Br 7.564199 6.579096 5.237440 4.173327 4.695758 12 H 7.676880 6.300468 5.292732 3.887014 3.411392 13 H 6.630767 5.117762 4.602629 3.382603 2.136470 14 H 4.294681 2.782542 2.721302 2.146676 1.077604 15 H 2.473942 2.031776 1.008855 2.048625 3.334388 16 O 2.402319 1.215736 2.290719 2.949956 2.907261 17 H 1.116641 2.142009 3.338767 4.629758 5.149392 18 H 1.133027 2.170721 2.838656 4.165098 4.979096 19 H 1.129587 2.203136 2.642489 4.018703 4.966479 6 7 8 9 10 6 C 0.000000 7 C 1.390319 0.000000 8 C 2.381026 1.387460 0.000000 9 C 2.766915 2.419395 1.383142 0.000000 10 H 3.849959 3.395413 2.141082 1.083094 0.000000 11 Br 4.160667 2.869155 1.919242 2.855763 2.945114 12 H 2.158054 1.080885 2.151788 3.398281 4.285338 13 H 1.083492 2.138995 3.364159 3.850402 4.933449 14 H 2.155013 3.408177 3.854177 3.394857 4.294103 15 H 4.452892 4.691793 3.867747 2.487837 2.252543 16 O 4.255929 5.308840 5.306827 4.322439 4.813830 17 H 6.538775 7.366340 6.991062 5.726101 5.761382 18 H 6.308014 6.911854 6.331457 5.014106 4.866547 19 H 6.278764 6.791477 6.114574 4.758856 4.512056 11 12 13 14 15 11 Br 0.000000 12 H 2.980569 0.000000 13 H 5.008145 2.478025 0.000000 14 H 5.773338 4.304084 2.472133 0.000000 15 H 5.147600 5.750863 5.415754 3.709217 0.000000 16 O 7.121880 6.316493 4.694962 2.223179 3.146609 17 H 8.553748 8.432884 7.127609 4.686345 3.534514 18 H 7.712800 7.981270 7.048664 4.793363 2.730286 19 H 7.416370 7.865479 7.080945 4.883509 2.339111 16 17 18 19 16 O 0.000000 17 H 2.529726 0.000000 18 H 3.024090 1.835527 0.000000 19 H 3.232057 1.845403 1.835998 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 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 4.468723 -1.537108 0.014955 2 6 0 3.533032 -0.340843 -0.007367 3 7 0 2.197000 -0.683695 -0.025157 4 6 0 1.061422 0.148333 -0.011806 5 6 0 1.125463 1.544864 -0.005833 6 6 0 -0.056362 2.276997 0.002895 7 6 0 -1.302448 1.660352 0.005519 8 6 0 -1.342932 0.273496 -0.000498 9 6 0 -0.187516 -0.486782 -0.009129 10 1 0 -0.250727 -1.568028 -0.011038 11 35 0 -3.040010 -0.622830 0.003232 12 1 0 -2.214106 2.241019 0.009532 13 1 0 -0.002692 3.359157 0.004809 14 1 0 2.085021 2.035247 -0.007897 15 1 0 1.999163 -1.672819 -0.042015 16 8 0 3.937138 0.805651 0.008904 17 1 0 5.492436 -1.173484 -0.243262 18 1 0 4.479074 -1.978169 1.058560 19 1 0 4.139774 -2.339064 -0.709354 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0872247 0.3195794 0.2776676 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 792.8786758594 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 371 RedAO= T EigKep= 1.69D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 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) = -3013.93820075 A.U. after 14 cycles NFock= 14 Conv=0.93D-08 -V/T= 2.0016 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -482.82274 -62.47696 -56.29681 -56.29289 -56.29281 Alpha occ. eigenvalues -- -19.10877 -14.37178 -10.29551 -10.24193 -10.24120 Alpha occ. eigenvalues -- -10.20146 -10.19690 -10.19093 -10.18833 -10.18154 Alpha occ. eigenvalues -- -8.69542 -6.52648 -6.51395 -6.51373 -2.63685 Alpha occ. eigenvalues -- -2.63316 -2.63307 -2.62305 -2.62302 -1.06233 Alpha occ. eigenvalues -- -0.96425 -0.88283 -0.81420 -0.78198 -0.74746 Alpha occ. eigenvalues -- -0.73245 -0.64956 -0.63679 -0.57788 -0.55306 Alpha occ. eigenvalues -- -0.51449 -0.49681 -0.47187 -0.47096 -0.45483 Alpha occ. eigenvalues -- -0.43004 -0.42746 -0.41790 -0.41640 -0.38746 Alpha occ. eigenvalues -- -0.38499 -0.36657 -0.34129 -0.31120 -0.29843 Alpha occ. eigenvalues -- -0.27520 -0.26035 -0.24164 Alpha virt. eigenvalues -- -0.03860 -0.03251 -0.02436 -0.01509 0.00597 Alpha virt. eigenvalues -- 0.01104 0.01556 0.02971 0.03548 0.03745 Alpha virt. eigenvalues -- 0.04257 0.05021 0.05313 0.05968 0.06979 Alpha virt. eigenvalues -- 0.07318 0.08188 0.08379 0.08513 0.09275 Alpha virt. eigenvalues -- 0.10256 0.11097 0.12092 0.12140 0.12673 Alpha virt. eigenvalues -- 0.13150 0.13278 0.13945 0.14570 0.15138 Alpha virt. eigenvalues -- 0.15710 0.16772 0.17241 0.17384 0.17778 Alpha virt. eigenvalues -- 0.18526 0.19394 0.19521 0.19953 0.20409 Alpha virt. eigenvalues -- 0.21459 0.21947 0.22579 0.22792 0.23313 Alpha virt. eigenvalues -- 0.23928 0.24204 0.25298 0.25983 0.26825 Alpha virt. eigenvalues -- 0.27058 0.27816 0.27966 0.28933 0.29231 Alpha virt. eigenvalues -- 0.29802 0.30283 0.31370 0.33176 0.33472 Alpha virt. eigenvalues -- 0.34412 0.35540 0.35732 0.36163 0.38539 Alpha virt. eigenvalues -- 0.39508 0.40689 0.41883 0.43134 0.43566 Alpha virt. eigenvalues -- 0.44861 0.46111 0.46887 0.47261 0.49419 Alpha virt. eigenvalues -- 0.50536 0.51000 0.51719 0.52503 0.52917 Alpha virt. eigenvalues -- 0.54114 0.54612 0.55343 0.56333 0.57428 Alpha virt. eigenvalues -- 0.58199 0.59404 0.59867 0.60917 0.61693 Alpha virt. eigenvalues -- 0.62607 0.62972 0.63169 0.64716 0.65271 Alpha virt. eigenvalues -- 0.65736 0.66852 0.67937 0.68687 0.70132 Alpha virt. eigenvalues -- 0.70879 0.71667 0.72950 0.74801 0.75374 Alpha virt. eigenvalues -- 0.76874 0.77507 0.78207 0.78906 0.79876 Alpha virt. eigenvalues -- 0.80484 0.80892 0.81993 0.83074 0.84265 Alpha virt. eigenvalues -- 0.85780 0.87077 0.87779 0.90254 0.90851 Alpha virt. eigenvalues -- 0.91476 0.93746 0.95318 0.98170 0.98372 Alpha virt. eigenvalues -- 1.01820 1.04013 1.06141 1.09146 1.09819 Alpha virt. eigenvalues -- 1.11175 1.12203 1.12747 1.13475 1.13661 Alpha virt. eigenvalues -- 1.14523 1.19252 1.21074 1.21117 1.22895 Alpha virt. eigenvalues -- 1.23287 1.27493 1.27950 1.27985 1.29161 Alpha virt. eigenvalues -- 1.30813 1.31485 1.34507 1.34677 1.35417 Alpha virt. eigenvalues -- 1.37636 1.40364 1.42168 1.44348 1.46376 Alpha virt. eigenvalues -- 1.50526 1.51342 1.53653 1.54209 1.56668 Alpha virt. eigenvalues -- 1.60154 1.60815 1.61274 1.65505 1.68107 Alpha virt. eigenvalues -- 1.72695 1.72820 1.75244 1.75744 1.78062 Alpha virt. eigenvalues -- 1.81243 1.81960 1.84418 1.85371 1.87739 Alpha virt. eigenvalues -- 1.90268 1.91582 1.92496 1.94251 1.96514 Alpha virt. eigenvalues -- 1.97832 2.00479 2.01769 2.05436 2.09250 Alpha virt. eigenvalues -- 2.14017 2.14616 2.15932 2.19153 2.20001 Alpha virt. eigenvalues -- 2.23524 2.26653 2.27272 2.29384 2.33376 Alpha virt. eigenvalues -- 2.33918 2.39273 2.44500 2.49543 2.52792 Alpha virt. eigenvalues -- 2.55598 2.61982 2.62413 2.63536 2.66138 Alpha virt. eigenvalues -- 2.69547 2.72308 2.73732 2.76930 2.78938 Alpha virt. eigenvalues -- 2.79252 2.81197 2.81728 2.83640 2.84072 Alpha virt. eigenvalues -- 2.84769 2.86852 2.90159 2.97453 3.00567 Alpha virt. eigenvalues -- 3.04460 3.08222 3.11323 3.13596 3.14690 Alpha virt. eigenvalues -- 3.15986 3.19607 3.21150 3.22281 3.26415 Alpha virt. eigenvalues -- 3.26705 3.28592 3.29150 3.33985 3.34327 Alpha virt. eigenvalues -- 3.34883 3.37753 3.38227 3.39981 3.41684 Alpha virt. eigenvalues -- 3.42796 3.45187 3.46599 3.48173 3.49610 Alpha virt. eigenvalues -- 3.52160 3.54709 3.56583 3.57816 3.58541 Alpha virt. eigenvalues -- 3.58593 3.59586 3.62041 3.62387 3.64439 Alpha virt. eigenvalues -- 3.73245 3.74536 3.75066 3.78735 3.80425 Alpha virt. eigenvalues -- 3.84362 3.85855 3.89907 3.91647 3.92132 Alpha virt. eigenvalues -- 3.92519 3.94111 3.99987 4.07475 4.10436 Alpha virt. eigenvalues -- 4.14901 4.20363 4.31232 4.34324 4.47313 Alpha virt. eigenvalues -- 4.59628 4.74541 4.77935 4.95426 5.03812 Alpha virt. eigenvalues -- 5.04970 5.08227 5.12475 5.27204 5.33789 Alpha virt. eigenvalues -- 5.42443 5.55297 5.71685 6.11895 6.19094 Alpha virt. eigenvalues -- 6.24246 6.24339 6.40998 6.42430 6.82474 Alpha virt. eigenvalues -- 6.90821 6.98340 7.06526 7.23870 7.29894 Alpha virt. eigenvalues -- 7.56199 7.68868 7.86796 23.63714 23.90244 Alpha virt. eigenvalues -- 23.98726 24.00473 24.05256 24.08317 24.11414 Alpha virt. eigenvalues -- 24.16606 35.69460 48.11726 50.03498 289.76972 Alpha virt. eigenvalues -- 289.89869 290.097431020.95776 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.887645 -0.200467 -0.075023 -0.228227 0.080065 -0.006080 2 C -0.200467 4.961854 0.401716 0.008719 -0.143700 -0.054151 3 N -0.075023 0.401716 6.720878 -0.101186 -0.018844 0.027448 4 C -0.228227 0.008719 -0.101186 8.063910 0.075821 -0.522588 5 C 0.080065 -0.143700 -0.018844 0.075821 7.707106 -0.625879 6 C -0.006080 -0.054151 0.027448 -0.522588 -0.625879 7.843891 7 C 0.017764 0.052147 0.041888 -0.629136 -0.115408 -0.062340 8 C -0.011672 -0.005981 0.072844 -0.315801 -0.533219 0.411724 9 C 0.001538 0.008855 -0.066251 -0.494715 -1.335534 -1.117666 10 H -0.002439 0.004559 -0.007415 0.025150 0.029344 0.015389 11 Br 0.000095 -0.001020 -0.001707 0.053202 0.006088 0.039421 12 H -0.000022 -0.000262 0.000159 -0.006991 0.038056 -0.055149 13 H 0.000255 0.001670 -0.000487 0.027103 -0.075676 0.424893 14 H 0.001422 0.008589 -0.002418 -0.098885 0.486946 -0.071563 15 H 0.036996 -0.057701 0.362857 -0.110240 0.021478 0.002543 16 O 0.003641 0.434820 0.012031 -0.442147 0.288589 0.090712 17 H 0.441581 -0.063206 0.000948 -0.002525 -0.001774 0.000375 18 H 0.365245 -0.006934 0.003310 -0.004893 0.004850 0.000678 19 H 0.377870 -0.039773 0.006552 0.019145 0.008333 0.001045 7 8 9 10 11 12 1 C 0.017764 -0.011672 0.001538 -0.002439 0.000095 -0.000022 2 C 0.052147 -0.005981 0.008855 0.004559 -0.001020 -0.000262 3 N 0.041888 0.072844 -0.066251 -0.007415 -0.001707 0.000159 4 C -0.629136 -0.315801 -0.494715 0.025150 0.053202 -0.006991 5 C -0.115408 -0.533219 -1.335534 0.029344 0.006088 0.038056 6 C -0.062340 0.411724 -1.117666 0.015389 0.039421 -0.055149 7 C 6.886685 0.152433 -0.354028 -0.031498 0.098151 0.469668 8 C 0.152433 5.926069 0.011807 -0.032972 -0.186739 -0.100096 9 C -0.354028 0.011807 9.706664 0.322944 0.125978 -0.005408 10 H -0.031498 -0.032972 0.322944 0.571122 -0.004098 0.000009 11 Br 0.098151 -0.186739 0.125978 -0.004098 34.941389 -0.005566 12 H 0.469668 -0.100096 -0.005408 0.000009 -0.005566 0.557383 13 H -0.062259 0.023652 -0.003456 0.000058 -0.000485 -0.005652 14 H 0.035726 -0.012577 0.003998 -0.000385 -0.000183 -0.000342 15 H 0.001700 -0.003283 0.038104 0.012912 0.000501 -0.000000 16 O 0.008810 0.004179 -0.077217 0.000054 0.000051 0.000009 17 H -0.000013 0.000039 0.001560 0.000000 0.000000 -0.000000 18 H -0.000021 -0.000941 -0.001627 0.000010 0.000005 0.000000 19 H -0.000254 -0.001351 -0.016516 0.000015 -0.000022 0.000000 13 14 15 16 17 18 1 C 0.000255 0.001422 0.036996 0.003641 0.441581 0.365245 2 C 0.001670 0.008589 -0.057701 0.434820 -0.063206 -0.006934 3 N -0.000487 -0.002418 0.362857 0.012031 0.000948 0.003310 4 C 0.027103 -0.098885 -0.110240 -0.442147 -0.002525 -0.004893 5 C -0.075676 0.486946 0.021478 0.288589 -0.001774 0.004850 6 C 0.424893 -0.071563 0.002543 0.090712 0.000375 0.000678 7 C -0.062259 0.035726 0.001700 0.008810 -0.000013 -0.000021 8 C 0.023652 -0.012577 -0.003283 0.004179 0.000039 -0.000941 9 C -0.003456 0.003998 0.038104 -0.077217 0.001560 -0.001627 10 H 0.000058 -0.000385 0.012912 0.000054 0.000000 0.000010 11 Br -0.000485 -0.000183 0.000501 0.000051 0.000000 0.000005 12 H -0.005652 -0.000342 -0.000000 0.000009 -0.000000 0.000000 13 H 0.581300 -0.004827 0.000032 -0.000023 0.000000 -0.000000 14 H -0.004827 0.506102 -0.000296 -0.006157 0.000039 0.000001 15 H 0.000032 -0.000296 0.460771 0.007014 -0.000470 -0.000357 16 O -0.000023 -0.006157 0.007014 8.144442 0.004115 -0.000616 17 H 0.000000 0.000039 -0.000470 0.004115 0.502067 -0.020254 18 H -0.000000 0.000001 -0.000357 -0.000616 -0.020254 0.539100 19 H -0.000000 0.000018 0.001653 0.002668 -0.022566 -0.030499 19 1 C 0.377870 2 C -0.039773 3 N 0.006552 4 C 0.019145 5 C 0.008333 6 C 0.001045 7 C -0.000254 8 C -0.001351 9 C -0.016516 10 H 0.000015 11 Br -0.000022 12 H 0.000000 13 H -0.000000 14 H 0.000018 15 H 0.001653 16 O 0.002668 17 H -0.022566 18 H -0.030499 19 H 0.563155 Mulliken charges: 1 1 C -0.690187 2 C 0.690266 3 N -0.377301 4 C 0.684284 5 C 0.103358 6 C -0.342702 7 C -0.510014 8 C 0.601886 9 C -0.749029 10 H 0.097240 11 Br -0.065060 12 H 0.114205 13 H 0.093902 14 H 0.154791 15 H 0.225786 16 O -0.474974 17 H 0.160082 18 H 0.152941 19 H 0.130526 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.246639 2 C 0.690266 3 N -0.151515 4 C 0.684284 5 C 0.258149 6 C -0.248800 7 C -0.395808 8 C 0.601886 9 C -0.651789 11 Br -0.065060 16 O -0.474974 Electronic spatial extent (au): = 3499.0366 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6198 Y= -2.4850 Z= -0.0117 Tot= 2.5612 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.5843 YY= -69.2636 ZZ= -80.3660 XY= -13.5825 XZ= -0.0335 YZ= -0.0047 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8463 YY= 8.4743 ZZ= -2.6280 XY= -13.5825 XZ= -0.0335 YZ= -0.0047 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -95.6263 YYY= -13.5608 ZZZ= 0.7767 XYY= -24.0642 XXY= -52.0397 XXZ= -0.3634 XZZ= -22.8643 YZZ= -11.0272 YYZ= -0.2674 XYZ= -0.4923 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3375.3106 YYYY= -665.0457 ZZZZ= -99.4389 XXXY= -117.5560 XXXZ= -6.0909 YYYX= 44.3025 YYYZ= 1.8180 ZZZX= 2.7650 ZZZY= -1.3504 XXYY= -659.5985 XXZZ= -575.7991 YYZZ= -146.4103 XXYZ= -2.8328 YYXZ= -0.4410 ZZXY= 16.7122 N-N= 7.928786758594D+02 E-N=-8.762930860339D+03 KE= 3.009196901200D+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 0.002520777 0.002812374 -0.015333578 2 6 0.000768522 -0.000084890 0.000345018 3 7 0.000136947 -0.000150341 -0.000019802 4 6 0.000099936 -0.000117887 -0.000150697 5 6 0.000270932 0.000119700 0.000308851 6 6 -0.000246130 -0.000143652 -0.000240436 7 6 0.000187124 -0.000148339 -0.000287521 8 6 -0.000183654 0.000016989 0.000074832 9 6 -0.000173932 0.000194270 0.000231960 10 1 0.000022809 -0.000096624 -0.000055770 11 35 -0.000031856 -0.000001251 -0.000005624 12 1 -0.000014254 0.000089416 0.000014182 13 1 0.000033409 0.000107486 -0.000016856 14 1 -0.000056356 -0.000030843 0.000023526 15 1 -0.000243296 0.000047627 0.000277034 16 8 0.000247977 0.000018578 -0.000564838 17 1 0.017707306 0.004534741 0.003392872 18 1 -0.005640776 -0.021398146 0.005583893 19 1 -0.015405486 0.014230793 0.006422954 ------------------------------------------------------------------- Cartesian Forces: Max 0.021398146 RMS 0.005296427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022738052 RMS 0.003962128 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00516 0.01106 0.01588 0.01777 0.01947 Eigenvalues --- 0.01964 0.02113 0.02164 0.02192 0.02210 Eigenvalues --- 0.02217 0.02237 0.02260 0.02285 0.07180 Eigenvalues --- 0.07587 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17342 Eigenvalues --- 0.22000 0.22000 0.23484 0.23505 0.24996 Eigenvalues --- 0.25000 0.25000 0.25000 0.30279 0.30472 Eigenvalues --- 0.30611 0.31907 0.35576 0.35623 0.35888 Eigenvalues --- 0.36285 0.42241 0.42914 0.44347 0.46099 Eigenvalues --- 0.46165 0.46779 0.47471 0.48166 0.49205 Eigenvalues --- 0.97298 RFO step: Lambda=-4.45847069D-03 EMin= 5.15897565D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01436817 RMS(Int)= 0.00016034 Iteration 2 RMS(Cart)= 0.00021085 RMS(Int)= 0.00002352 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87031 -0.00007 0.00000 -0.00021 -0.00021 2.87010 R2 2.11015 -0.01844 0.00000 -0.05700 -0.05700 2.05314 R3 2.14111 -0.02274 0.00000 -0.07401 -0.07401 2.06711 R4 2.13461 -0.02186 0.00000 -0.07038 -0.07038 2.06423 R5 2.60676 -0.00012 0.00000 -0.00024 -0.00024 2.60652 R6 2.29741 -0.00051 0.00000 -0.00052 -0.00052 2.29688 R7 2.66041 -0.00012 0.00000 -0.00028 -0.00028 2.66014 R8 1.90646 -0.00037 0.00000 -0.00079 -0.00079 1.90567 R9 2.64186 0.00001 0.00000 0.00002 0.00002 2.64188 R10 2.64779 -0.00019 0.00000 -0.00042 -0.00042 2.64737 R11 2.62720 -0.00036 0.00000 -0.00076 -0.00076 2.62644 R12 2.03638 0.00005 0.00000 0.00014 0.00014 2.03652 R13 2.62732 -0.00000 0.00000 -0.00001 -0.00001 2.62732 R14 2.04750 -0.00003 0.00000 -0.00009 -0.00009 2.04741 R15 2.62192 -0.00027 0.00000 -0.00057 -0.00057 2.62135 R16 2.04258 0.00001 0.00000 0.00003 0.00003 2.04260 R17 2.61376 -0.00016 0.00000 -0.00033 -0.00033 2.61343 R18 3.62684 -0.00003 0.00000 -0.00018 -0.00018 3.62666 R19 2.04675 0.00006 0.00000 0.00016 0.00016 2.04691 A1 1.88063 0.00258 0.00000 0.01512 0.01503 1.89565 A2 1.90260 0.00214 0.00000 0.01347 0.01337 1.91598 A3 1.95016 0.00173 0.00000 0.01064 0.01056 1.96073 A4 1.90857 -0.00225 0.00000 -0.01392 -0.01402 1.89454 A5 1.92825 -0.00241 0.00000 -0.01556 -0.01563 1.91262 A6 1.89326 -0.00180 0.00000 -0.00983 -0.00992 1.88334 A7 1.98350 0.00091 0.00000 0.00356 0.00356 1.98706 A8 2.13858 -0.00085 0.00000 -0.00334 -0.00334 2.13524 A9 2.16096 -0.00006 0.00000 -0.00023 -0.00023 2.16073 A10 2.25780 -0.00023 0.00000 -0.00103 -0.00103 2.25677 A11 2.01953 0.00017 0.00000 0.00081 0.00081 2.02034 A12 2.00581 0.00006 0.00000 0.00020 0.00020 2.00601 A13 2.15731 -0.00004 0.00000 -0.00015 -0.00015 2.15716 A14 2.03881 0.00009 0.00000 0.00034 0.00034 2.03916 A15 2.08705 -0.00005 0.00000 -0.00019 -0.00019 2.08686 A16 2.07961 0.00005 0.00000 0.00025 0.00025 2.07987 A17 2.08906 0.00001 0.00000 0.00008 0.00008 2.08913 A18 2.11451 -0.00006 0.00000 -0.00033 -0.00033 2.11418 A19 2.12743 -0.00006 0.00000 -0.00026 -0.00026 2.12717 A20 2.07587 0.00005 0.00000 0.00023 0.00023 2.07610 A21 2.07988 0.00001 0.00000 0.00003 0.00003 2.07991 A22 2.05950 0.00004 0.00000 0.00016 0.00016 2.05965 A23 2.11493 -0.00004 0.00000 -0.00019 -0.00019 2.11474 A24 2.10876 -0.00000 0.00000 0.00004 0.00004 2.10879 A25 2.12361 0.00000 0.00000 -0.00001 -0.00001 2.12360 A26 2.08588 -0.00000 0.00000 0.00001 0.00001 2.08589 A27 2.07369 -0.00000 0.00000 0.00001 0.00001 2.07369 A28 2.08916 0.00001 0.00000 0.00005 0.00005 2.08921 A29 2.09963 -0.00003 0.00000 -0.00016 -0.00016 2.09947 A30 2.09439 0.00002 0.00000 0.00011 0.00011 2.09450 D1 2.88381 -0.00010 0.00000 -0.00601 -0.00603 2.87778 D2 -0.27539 -0.00011 0.00000 -0.00636 -0.00638 -0.28177 D3 -1.32983 -0.00015 0.00000 -0.00662 -0.00661 -1.33644 D4 1.79415 -0.00015 0.00000 -0.00696 -0.00695 1.78720 D5 0.76249 0.00010 0.00000 -0.00333 -0.00332 0.75917 D6 -2.39671 0.00010 0.00000 -0.00367 -0.00367 -2.40038 D7 3.10835 -0.00010 0.00000 -0.00419 -0.00419 3.10415 D8 -0.02274 -0.00004 0.00000 -0.00149 -0.00149 -0.02422 D9 -0.01538 -0.00009 0.00000 -0.00381 -0.00381 -0.01918 D10 3.13673 -0.00003 0.00000 -0.00110 -0.00110 3.13563 D11 0.02564 -0.00004 0.00000 -0.00178 -0.00178 0.02385 D12 -3.11978 0.00002 0.00000 0.00068 0.00068 -3.11910 D13 -3.12640 -0.00010 0.00000 -0.00447 -0.00447 -3.13087 D14 0.01137 -0.00004 0.00000 -0.00200 -0.00200 0.00936 D15 3.13785 0.00005 0.00000 0.00208 0.00208 3.13993 D16 -0.00391 0.00004 0.00000 0.00158 0.00158 -0.00232 D17 0.00018 -0.00001 0.00000 -0.00046 -0.00046 -0.00027 D18 -3.14157 -0.00002 0.00000 -0.00095 -0.00095 3.14066 D19 -3.13803 -0.00004 0.00000 -0.00162 -0.00162 -3.13965 D20 0.00650 -0.00008 0.00000 -0.00319 -0.00319 0.00331 D21 -0.00010 0.00002 0.00000 0.00074 0.00074 0.00064 D22 -3.13875 -0.00002 0.00000 -0.00083 -0.00083 -3.13958 D23 -0.00029 -0.00000 0.00000 -0.00003 -0.00003 -0.00032 D24 -3.13875 -0.00006 0.00000 -0.00239 -0.00239 -3.14114 D25 3.14147 0.00001 0.00000 0.00047 0.00047 -3.14125 D26 0.00301 -0.00005 0.00000 -0.00189 -0.00189 0.00112 D27 0.00030 0.00001 0.00000 0.00023 0.00023 0.00053 D28 -3.13857 -0.00005 0.00000 -0.00201 -0.00201 -3.14058 D29 3.13875 0.00007 0.00000 0.00259 0.00259 3.14134 D30 -0.00012 0.00001 0.00000 0.00035 0.00035 0.00023 D31 -0.00021 0.00000 0.00000 0.00007 0.00007 -0.00015 D32 3.14135 -0.00001 0.00000 -0.00038 -0.00038 3.14097 D33 3.13867 0.00006 0.00000 0.00230 0.00230 3.14097 D34 -0.00295 0.00005 0.00000 0.00185 0.00185 -0.00110 D35 0.00011 -0.00001 0.00000 -0.00055 -0.00055 -0.00044 D36 3.13878 0.00003 0.00000 0.00101 0.00101 3.13979 D37 -3.14145 -0.00000 0.00000 -0.00011 -0.00011 -3.14155 D38 -0.00278 0.00004 0.00000 0.00146 0.00146 -0.00132 Item Value Threshold Converged? Maximum Force 0.022738 0.000450 NO RMS Force 0.003962 0.000300 NO Maximum Displacement 0.067474 0.001800 NO RMS Displacement 0.014319 0.001200 NO Predicted change in Energy=-2.262842D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002028 0.003841 0.000013 2 6 0 0.003639 -0.002133 1.518781 3 7 0 1.267233 -0.002762 2.071792 4 6 0 1.647625 0.033142 3.426629 5 6 0 0.735548 0.050109 4.486014 6 6 0 1.213343 0.083687 5.790725 7 6 0 2.574384 0.100553 6.074027 8 6 0 3.461914 0.083505 5.008097 9 6 0 3.022034 0.050541 3.697363 10 1 0 3.738984 0.039566 2.885490 11 35 0 5.350264 0.106794 5.349725 12 1 0 2.933325 0.125738 7.093278 13 1 0 0.503419 0.096318 6.609074 14 1 0 -0.322208 0.037645 4.280132 15 1 0 2.032759 -0.021238 1.415606 16 8 0 -1.020708 0.012473 2.172876 17 1 0 -0.997011 -0.264520 -0.344109 18 1 0 0.234394 1.006789 -0.367058 19 1 0 0.730185 -0.689052 -0.420675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518790 0.000000 3 N 2.429678 1.379309 0.000000 4 C 3.803145 2.518694 1.407683 0.000000 5 C 4.546467 3.056615 2.472641 1.398023 0.000000 6 C 5.917419 4.440750 3.720328 2.404185 1.389851 7 C 6.598552 5.231591 4.211556 2.805734 2.430154 8 C 6.089839 4.913485 3.666872 2.407326 2.776105 9 C 4.776769 3.722863 2.392624 1.400928 2.418676 10 H 4.724661 3.977743 2.602585 2.160244 3.403295 11 Br 7.568160 6.578329 5.237174 4.172920 4.695191 12 H 7.677601 6.298764 5.292229 3.886632 3.410831 13 H 6.629006 5.115717 4.602191 3.382478 2.136213 14 H 4.292211 2.780795 2.721162 2.146795 1.077678 15 H 2.478889 2.031832 1.008440 2.048291 3.333954 16 O 2.399816 1.215459 2.290224 2.948275 2.904558 17 H 1.086475 2.130846 3.321430 4.615319 5.141093 18 H 1.093865 2.151177 2.834420 4.163805 4.971790 19 H 1.092344 2.182022 2.640418 4.020574 4.962055 6 7 8 9 10 6 C 0.000000 7 C 1.390316 0.000000 8 C 2.380878 1.387158 0.000000 9 C 2.766701 2.418972 1.382970 0.000000 10 H 3.849832 3.395112 2.141065 1.083178 0.000000 11 Br 4.160425 2.868826 1.919145 2.855542 2.945030 12 H 2.157951 1.080900 2.151550 3.397905 4.285089 13 H 1.083442 2.138970 3.363925 3.850141 4.933274 14 H 2.154513 3.407676 3.853779 3.394664 4.293986 15 H 4.452428 4.691383 3.867744 2.488017 2.252878 16 O 4.252633 5.305791 5.304472 4.320795 4.812818 17 H 6.530168 7.353952 6.974901 5.708369 5.740420 18 H 6.303075 6.912625 6.337320 5.020444 4.878190 19 H 6.277903 6.797478 6.126235 4.770515 4.529291 11 12 13 14 15 11 Br 0.000000 12 H 2.980256 0.000000 13 H 5.007792 2.477855 0.000000 14 H 5.772846 4.303492 2.471654 0.000000 15 H 5.147769 5.750528 5.415239 3.708752 0.000000 16 O 7.119730 6.313284 4.691465 2.220150 3.146149 17 H 8.534959 8.421078 7.122377 4.682977 3.512163 18 H 7.724230 7.982298 7.040437 4.779689 2.732919 19 H 7.434785 7.872560 7.077119 4.871675 2.348319 16 17 18 19 16 O 0.000000 17 H 2.532292 0.000000 18 H 3.002534 1.770060 0.000000 19 H 3.206911 1.780252 1.767643 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 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 4.472759 -1.532977 0.020270 2 6 0 3.531872 -0.341071 -0.008272 3 7 0 2.196293 -0.685138 -0.026713 4 6 0 1.060907 0.146909 -0.013801 5 6 0 1.125305 1.543425 -0.005612 6 6 0 -0.055803 2.275926 0.004976 7 6 0 -1.302036 1.659587 0.007287 8 6 0 -1.343076 0.273059 -0.000700 9 6 0 -0.188107 -0.487563 -0.010873 10 1 0 -0.251632 -1.568869 -0.015259 11 35 0 -3.040422 -0.622553 0.003157 12 1 0 -2.213443 2.240645 0.014622 13 1 0 -0.001825 3.358007 0.010868 14 1 0 2.085014 2.033676 -0.006975 15 1 0 1.998645 -1.673912 -0.041277 16 8 0 3.934587 0.805663 0.004422 17 1 0 5.472175 -1.192040 -0.235383 18 1 0 4.497837 -1.960717 1.026724 19 1 0 4.166324 -2.320552 -0.671857 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0918141 0.3195435 0.2776854 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 793.3395596293 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 371 RedAO= T EigKep= 1.68D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163644/Gau-439157.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000078 -0.000008 -0.000103 Ang= 0.01 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) = -3013.94049472 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0015 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 0.001023299 0.000647925 0.000015259 2 6 -0.000173015 0.000003977 -0.000202719 3 7 -0.000154384 -0.000178620 -0.000261442 4 6 0.000042068 0.000013681 -0.000023313 5 6 -0.000013986 0.000071798 0.000129050 6 6 -0.000085470 -0.000022465 -0.000050743 7 6 0.000111093 -0.000028403 -0.000033039 8 6 -0.000030278 0.000006616 0.000082412 9 6 -0.000064369 0.000018205 -0.000017855 10 1 0.000002258 -0.000042782 -0.000008238 11 35 0.000020028 -0.000003052 0.000000583 12 1 -0.000004608 0.000021253 0.000009291 13 1 0.000010531 0.000015704 0.000004108 14 1 0.000027633 -0.000041974 0.000004168 15 1 0.000048910 0.000038611 -0.000035093 16 8 -0.000049761 0.000040086 0.000062864 17 1 -0.000334390 -0.000291031 0.000030687 18 1 -0.000270049 -0.000063128 0.000170360 19 1 -0.000105510 -0.000206401 0.000123661 ------------------------------------------------------------------- Cartesian Forces: Max 0.001023299 RMS 0.000192643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000376989 RMS 0.000103314 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.29D-03 DEPred=-2.26D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 5.0454D-01 3.6834D-01 Trust test= 1.01D+00 RLast= 1.23D-01 DXMaxT set to 3.68D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00516 0.01108 0.01588 0.01777 0.01947 Eigenvalues --- 0.01964 0.02113 0.02164 0.02192 0.02210 Eigenvalues --- 0.02217 0.02237 0.02260 0.02285 0.07033 Eigenvalues --- 0.07434 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16096 0.17342 Eigenvalues --- 0.22000 0.22001 0.23483 0.23505 0.24994 Eigenvalues --- 0.24999 0.25000 0.25006 0.30134 0.30461 Eigenvalues --- 0.30768 0.32380 0.35576 0.35623 0.35888 Eigenvalues --- 0.36286 0.42241 0.42913 0.44348 0.46098 Eigenvalues --- 0.46166 0.46779 0.47470 0.48166 0.49206 Eigenvalues --- 0.97300 RFO step: Lambda=-1.20538727D-05 EMin= 5.15524664D-03 Quartic linear search produced a step of -0.00351. Iteration 1 RMS(Cart)= 0.00604079 RMS(Int)= 0.00004294 Iteration 2 RMS(Cart)= 0.00004477 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87010 -0.00034 0.00000 -0.00112 -0.00111 2.86898 R2 2.05314 0.00037 0.00020 0.00080 0.00100 2.05415 R3 2.06711 -0.00017 0.00026 -0.00102 -0.00076 2.06634 R4 2.06423 0.00001 0.00025 -0.00039 -0.00014 2.06409 R5 2.60652 -0.00016 0.00000 -0.00033 -0.00033 2.60618 R6 2.29688 0.00008 0.00000 0.00007 0.00008 2.29696 R7 2.66014 0.00010 0.00000 0.00022 0.00022 2.66035 R8 1.90567 0.00006 0.00000 0.00012 0.00013 1.90580 R9 2.64188 0.00008 -0.00000 0.00018 0.00018 2.64207 R10 2.64737 -0.00003 0.00000 -0.00006 -0.00006 2.64731 R11 2.62644 -0.00003 0.00000 -0.00006 -0.00005 2.62638 R12 2.03652 -0.00003 -0.00000 -0.00007 -0.00007 2.03644 R13 2.62732 0.00007 0.00000 0.00014 0.00014 2.62745 R14 2.04741 -0.00000 0.00000 -0.00001 -0.00001 2.04740 R15 2.62135 -0.00006 0.00000 -0.00014 -0.00014 2.62121 R16 2.04260 0.00001 -0.00000 0.00002 0.00002 2.04263 R17 2.61343 0.00005 0.00000 0.00009 0.00009 2.61352 R18 3.62666 0.00002 0.00000 0.00011 0.00011 3.62677 R19 2.04691 0.00001 -0.00000 0.00002 0.00002 2.04693 A1 1.89565 -0.00026 -0.00005 -0.00222 -0.00228 1.89338 A2 1.91598 -0.00003 -0.00005 0.00056 0.00051 1.91649 A3 1.96073 -0.00013 -0.00004 -0.00066 -0.00070 1.96003 A4 1.89454 0.00012 0.00005 0.00050 0.00055 1.89509 A5 1.91262 0.00001 0.00005 -0.00122 -0.00116 1.91146 A6 1.88334 0.00030 0.00003 0.00310 0.00314 1.88648 A7 1.98706 -0.00038 -0.00001 -0.00146 -0.00148 1.98558 A8 2.13524 0.00022 0.00001 0.00086 0.00087 2.13611 A9 2.16073 0.00016 0.00000 0.00065 0.00065 2.16139 A10 2.25677 0.00011 0.00000 0.00048 0.00048 2.25725 A11 2.02034 -0.00005 -0.00000 -0.00021 -0.00021 2.02013 A12 2.00601 -0.00006 -0.00000 -0.00028 -0.00029 2.00572 A13 2.15716 0.00013 0.00000 0.00050 0.00050 2.15766 A14 2.03916 -0.00008 -0.00000 -0.00030 -0.00030 2.03885 A15 2.08686 -0.00005 0.00000 -0.00020 -0.00019 2.08667 A16 2.07987 0.00001 -0.00000 0.00006 0.00006 2.07992 A17 2.08913 -0.00001 -0.00000 -0.00004 -0.00004 2.08909 A18 2.11418 -0.00000 0.00000 -0.00002 -0.00001 2.11417 A19 2.12717 0.00001 0.00000 0.00004 0.00004 2.12721 A20 2.07610 0.00001 -0.00000 0.00005 0.00005 2.07616 A21 2.07991 -0.00002 -0.00000 -0.00009 -0.00009 2.07982 A22 2.05965 -0.00001 -0.00000 -0.00005 -0.00005 2.05961 A23 2.11474 -0.00000 0.00000 -0.00003 -0.00003 2.11471 A24 2.10879 0.00001 -0.00000 0.00007 0.00007 2.10886 A25 2.12360 -0.00000 0.00000 -0.00003 -0.00003 2.12358 A26 2.08589 0.00001 -0.00000 0.00003 0.00003 2.08592 A27 2.07369 -0.00000 -0.00000 -0.00001 -0.00001 2.07369 A28 2.08921 0.00004 -0.00000 0.00017 0.00017 2.08938 A29 2.09947 -0.00003 0.00000 -0.00012 -0.00012 2.09936 A30 2.09450 -0.00002 -0.00000 -0.00006 -0.00006 2.09445 D1 2.87778 -0.00016 0.00002 -0.01670 -0.01667 2.86111 D2 -0.28177 -0.00013 0.00002 -0.01366 -0.01363 -0.29540 D3 -1.33644 -0.00019 0.00002 -0.01709 -0.01706 -1.35350 D4 1.78720 -0.00016 0.00002 -0.01405 -0.01402 1.77317 D5 0.75917 0.00008 0.00001 -0.01321 -0.01320 0.74596 D6 -2.40038 0.00012 0.00001 -0.01018 -0.01016 -2.41054 D7 3.10415 -0.00002 0.00001 -0.00058 -0.00057 3.10358 D8 -0.02422 0.00001 0.00001 0.00099 0.00099 -0.02323 D9 -0.01918 -0.00006 0.00001 -0.00368 -0.00366 -0.02285 D10 3.13563 -0.00003 0.00000 -0.00210 -0.00210 3.13353 D11 0.02385 -0.00002 0.00001 -0.00140 -0.00140 0.02245 D12 -3.11910 -0.00002 -0.00000 -0.00118 -0.00118 -3.12029 D13 -3.13087 -0.00005 0.00002 -0.00297 -0.00295 -3.13382 D14 0.00936 -0.00004 0.00001 -0.00274 -0.00274 0.00663 D15 3.13993 0.00001 -0.00001 0.00061 0.00061 3.14053 D16 -0.00232 0.00002 -0.00001 0.00109 0.00108 -0.00124 D17 -0.00027 0.00001 0.00000 0.00039 0.00039 0.00012 D18 3.14066 0.00002 0.00000 0.00086 0.00086 3.14153 D19 -3.13965 -0.00001 0.00001 -0.00053 -0.00053 -3.14017 D20 0.00331 -0.00003 0.00001 -0.00124 -0.00123 0.00209 D21 0.00064 -0.00001 -0.00000 -0.00032 -0.00032 0.00032 D22 -3.13958 -0.00002 0.00000 -0.00103 -0.00102 -3.14060 D23 -0.00032 -0.00000 0.00000 -0.00011 -0.00011 -0.00044 D24 -3.14114 -0.00001 0.00001 -0.00043 -0.00043 -3.14156 D25 -3.14125 -0.00001 -0.00000 -0.00059 -0.00060 3.14134 D26 0.00112 -0.00002 0.00001 -0.00091 -0.00091 0.00021 D27 0.00053 -0.00000 -0.00000 -0.00022 -0.00023 0.00031 D28 -3.14058 -0.00001 0.00001 -0.00045 -0.00044 -3.14102 D29 3.14134 0.00000 -0.00001 0.00010 0.00009 3.14143 D30 0.00023 -0.00000 -0.00000 -0.00013 -0.00013 0.00010 D31 -0.00015 0.00001 -0.00000 0.00030 0.00030 0.00015 D32 3.14097 0.00001 0.00000 0.00037 0.00037 3.14134 D33 3.14097 0.00001 -0.00001 0.00052 0.00051 3.14148 D34 -0.00110 0.00001 -0.00001 0.00059 0.00059 -0.00051 D35 -0.00044 -0.00000 0.00000 -0.00003 -0.00003 -0.00046 D36 3.13979 0.00001 -0.00000 0.00068 0.00067 3.14047 D37 -3.14155 -0.00000 0.00000 -0.00010 -0.00010 3.14153 D38 -0.00132 0.00001 -0.00001 0.00060 0.00060 -0.00073 Item Value Threshold Converged? Maximum Force 0.000377 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.027862 0.001800 NO RMS Displacement 0.006042 0.001200 NO Predicted change in Energy=-6.011768D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000168 0.005534 0.000111 2 6 0 0.002936 -0.001355 1.518293 3 7 0 1.266133 -0.002631 2.071775 4 6 0 1.646643 0.032972 3.426706 5 6 0 0.735080 0.051939 4.486628 6 6 0 1.213521 0.085752 5.791066 7 6 0 2.574778 0.100791 6.073792 8 6 0 3.461733 0.081364 5.007521 9 6 0 3.021137 0.048181 3.696983 10 1 0 3.737725 0.034689 2.884813 11 35 0 5.350352 0.101449 5.348203 12 1 0 2.934166 0.126594 7.092882 13 1 0 0.504040 0.100338 6.609760 14 1 0 -0.322749 0.040357 4.281282 15 1 0 2.031855 -0.020003 1.415686 16 8 0 -1.022166 0.009986 2.171344 17 1 0 -0.990830 -0.279264 -0.343975 18 1 0 0.220299 1.012004 -0.366248 19 1 0 0.742277 -0.677698 -0.418841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518200 0.000000 3 N 2.427864 1.379134 0.000000 4 C 3.801734 2.518927 1.407798 0.000000 5 C 4.546546 3.057759 2.473159 1.398121 0.000000 6 C 5.917247 4.441812 3.720714 2.404283 1.389823 7 C 6.597521 5.232339 4.211816 2.805904 2.430219 8 C 6.087884 4.913738 3.666922 2.407461 2.776118 9 C 4.774404 3.722725 2.392472 1.400898 2.418597 10 H 4.721407 3.977100 2.602152 2.160157 3.403232 11 Br 7.565431 6.578270 5.237047 4.173044 4.695263 12 H 7.676613 6.299565 5.292500 3.886814 3.410881 13 H 6.629504 5.117077 4.602684 3.382589 2.136213 14 H 4.293473 2.782430 2.721823 2.146826 1.077638 15 H 2.476339 2.031597 1.008506 2.048267 3.334290 16 O 2.399883 1.215499 2.290499 2.949408 2.906926 17 H 1.087007 2.129049 3.317568 4.612136 5.140349 18 H 1.093462 2.150731 2.840283 4.168869 4.973644 19 H 1.092270 2.180953 2.633117 4.013872 4.959441 6 7 8 9 10 6 C 0.000000 7 C 1.390389 0.000000 8 C 2.380845 1.387084 0.000000 9 C 2.766599 2.418931 1.383016 0.000000 10 H 3.849743 3.395056 2.141083 1.083191 0.000000 11 Br 4.160498 2.868848 1.919205 2.855627 2.945049 12 H 2.158011 1.080911 2.151535 3.397917 4.285090 13 H 1.083437 2.138976 3.363849 3.850034 4.933180 14 H 2.154445 3.407698 3.853753 3.394560 4.293904 15 H 4.452506 4.691195 3.867313 2.487498 2.251959 16 O 4.255165 5.308046 5.306067 4.321728 4.813130 17 H 6.529252 7.351581 6.970931 5.703722 5.734359 18 H 6.305312 6.917225 6.344318 5.028270 4.888438 19 H 6.274383 6.791052 6.116945 4.760264 4.516009 11 12 13 14 15 11 Br 0.000000 12 H 2.980351 0.000000 13 H 5.007820 2.477824 0.000000 14 H 5.772878 4.303490 2.471636 0.000000 15 H 5.147025 5.750323 5.415451 3.709373 0.000000 16 O 7.121081 6.315671 4.694359 2.223049 3.146262 17 H 8.529738 8.418857 7.122721 4.684175 3.507171 18 H 7.733143 7.986717 7.041046 4.778969 2.742638 19 H 7.422952 7.866209 7.075544 4.872478 2.336891 16 17 18 19 16 O 0.000000 17 H 2.532089 0.000000 18 H 2.997855 1.770510 0.000000 19 H 3.208618 1.779892 1.769271 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 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 4.470154 -1.534629 0.022088 2 6 0 3.532119 -0.341265 -0.007991 3 7 0 2.196497 -0.684499 -0.025683 4 6 0 1.061126 0.147770 -0.013166 5 6 0 1.125020 1.544404 -0.004630 6 6 0 -0.056290 2.276521 0.006250 7 6 0 -1.302422 1.659813 0.008386 8 6 0 -1.343023 0.273350 -0.000358 9 6 0 -0.187755 -0.486900 -0.010754 10 1 0 -0.250977 -1.568230 -0.016368 11 35 0 -3.040111 -0.622882 0.002611 12 1 0 -2.213979 2.240648 0.016363 13 1 0 -0.002700 3.358612 0.012814 14 1 0 2.084532 2.034951 -0.006403 15 1 0 1.998428 -1.673289 -0.037868 16 8 0 3.936339 0.805026 -0.000153 17 1 0 5.466517 -1.196729 -0.251169 18 1 0 4.508251 -1.950591 1.032624 19 1 0 4.154053 -2.327594 -0.659337 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0904955 0.3195901 0.2776982 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 793.3350086778 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 371 RedAO= T EigKep= 1.68D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163644/Gau-439157.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000114 -0.000025 0.000024 Ang= 0.01 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) = -3013.94050331 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0015 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 0.000178534 0.000139038 -0.000074758 2 6 0.000000023 -0.000313209 -0.000004394 3 7 0.000002248 -0.000061350 0.000071786 4 6 0.000053032 0.000021828 -0.000001971 5 6 0.000014713 0.000045321 -0.000003127 6 6 -0.000048031 -0.000001363 -0.000030410 7 6 0.000043642 -0.000010038 -0.000017751 8 6 -0.000001462 0.000004500 0.000030110 9 6 -0.000022904 -0.000015592 -0.000003917 10 1 0.000004367 -0.000013006 0.000000399 11 35 -0.000002441 -0.000000684 -0.000003881 12 1 -0.000008037 0.000005915 0.000001208 13 1 0.000002729 0.000001601 0.000001132 14 1 -0.000029743 -0.000019237 -0.000016111 15 1 -0.000013398 0.000054086 0.000027688 16 8 0.000050091 0.000216602 0.000058955 17 1 -0.000062131 -0.000080183 -0.000065770 18 1 -0.000155148 0.000048222 0.000041176 19 1 -0.000006085 -0.000022451 -0.000010364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313209 RMS 0.000069917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167842 RMS 0.000049035 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.59D-06 DEPred=-6.01D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 3.61D-02 DXNew= 6.1947D-01 1.0823D-01 Trust test= 1.43D+00 RLast= 3.61D-02 DXMaxT set to 3.68D-01 ITU= 1 1 0 Eigenvalues --- 0.00166 0.01406 0.01560 0.01763 0.01947 Eigenvalues --- 0.01960 0.02113 0.02163 0.02193 0.02210 Eigenvalues --- 0.02218 0.02238 0.02260 0.02285 0.06935 Eigenvalues --- 0.07577 0.15894 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16596 0.17346 Eigenvalues --- 0.22000 0.22276 0.23503 0.23515 0.24874 Eigenvalues --- 0.24999 0.25000 0.28160 0.30278 0.30706 Eigenvalues --- 0.31845 0.35575 0.35622 0.35857 0.35935 Eigenvalues --- 0.37249 0.42278 0.43068 0.44756 0.46100 Eigenvalues --- 0.46365 0.46811 0.47440 0.48193 0.49801 Eigenvalues --- 0.97367 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.20798222D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.01681109 RMS(Int)= 0.00032602 Iteration 2 RMS(Cart)= 0.00034276 RMS(Int)= 0.00000475 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86898 0.00011 -0.00223 0.00114 -0.00109 2.86790 R2 2.05415 0.00010 0.00201 -0.00015 0.00186 2.05601 R3 2.06634 -0.00000 -0.00152 0.00006 -0.00146 2.06489 R4 2.06409 0.00001 -0.00028 -0.00013 -0.00041 2.06368 R5 2.60618 0.00002 -0.00066 0.00021 -0.00045 2.60573 R6 2.29696 -0.00001 0.00015 -0.00005 0.00010 2.29706 R7 2.66035 -0.00004 0.00044 -0.00026 0.00017 2.66053 R8 1.90580 -0.00003 0.00025 -0.00017 0.00008 1.90588 R9 2.64207 -0.00002 0.00037 -0.00017 0.00020 2.64226 R10 2.64731 -0.00002 -0.00012 -0.00005 -0.00016 2.64715 R11 2.62638 -0.00004 -0.00011 -0.00011 -0.00022 2.62617 R12 2.03644 0.00003 -0.00015 0.00019 0.00004 2.03648 R13 2.62745 0.00003 0.00028 0.00006 0.00033 2.62779 R14 2.04740 -0.00000 -0.00002 0.00000 -0.00002 2.04738 R15 2.62121 -0.00001 -0.00028 0.00003 -0.00025 2.62096 R16 2.04263 -0.00000 0.00004 -0.00002 0.00003 2.04265 R17 2.61352 0.00001 0.00018 0.00000 0.00018 2.61370 R18 3.62677 -0.00000 0.00023 -0.00008 0.00014 3.62691 R19 2.04693 0.00000 0.00005 0.00000 0.00005 2.04698 A1 1.89338 0.00003 -0.00455 0.00110 -0.00346 1.88992 A2 1.91649 -0.00006 0.00103 -0.00073 0.00030 1.91679 A3 1.96003 0.00003 -0.00139 0.00091 -0.00049 1.95954 A4 1.89509 -0.00003 0.00109 -0.00117 -0.00008 1.89501 A5 1.91146 -0.00005 -0.00233 -0.00025 -0.00260 1.90886 A6 1.88648 0.00008 0.00627 0.00005 0.00632 1.89279 A7 1.98558 0.00016 -0.00296 0.00176 -0.00122 1.98436 A8 2.13611 0.00000 0.00174 -0.00045 0.00127 2.13738 A9 2.16139 -0.00017 0.00131 -0.00154 -0.00025 2.16113 A10 2.25725 -0.00012 0.00096 -0.00118 -0.00022 2.25702 A11 2.02013 0.00007 -0.00042 0.00070 0.00027 2.02040 A12 2.00572 0.00005 -0.00057 0.00045 -0.00012 2.00560 A13 2.15766 -0.00012 0.00100 -0.00106 -0.00006 2.15760 A14 2.03885 0.00009 -0.00061 0.00078 0.00017 2.03903 A15 2.08667 0.00003 -0.00039 0.00028 -0.00011 2.08655 A16 2.07992 -0.00000 0.00011 -0.00007 0.00004 2.07997 A17 2.08909 -0.00001 -0.00008 -0.00008 -0.00016 2.08894 A18 2.11417 0.00001 -0.00003 0.00014 0.00011 2.11428 A19 2.12721 -0.00001 0.00008 -0.00008 -0.00001 2.12721 A20 2.07616 0.00001 0.00010 0.00004 0.00014 2.07630 A21 2.07982 0.00000 -0.00018 0.00004 -0.00014 2.07968 A22 2.05961 0.00001 -0.00009 0.00009 0.00000 2.05961 A23 2.11471 -0.00001 -0.00005 -0.00011 -0.00016 2.11455 A24 2.10886 0.00001 0.00014 0.00002 0.00016 2.10903 A25 2.12358 -0.00001 -0.00005 -0.00002 -0.00007 2.12351 A26 2.08592 0.00001 0.00007 0.00004 0.00011 2.08603 A27 2.07369 -0.00000 -0.00002 -0.00002 -0.00004 2.07365 A28 2.08938 -0.00002 0.00034 -0.00020 0.00014 2.08953 A29 2.09936 0.00001 -0.00023 0.00015 -0.00008 2.09928 A30 2.09445 0.00000 -0.00011 0.00005 -0.00006 2.09438 D1 2.86111 -0.00000 -0.03335 -0.00639 -0.03973 2.82138 D2 -0.29540 -0.00010 -0.02727 -0.02317 -0.05044 -0.34584 D3 -1.35350 -0.00006 -0.03413 -0.00757 -0.04170 -1.39520 D4 1.77317 -0.00016 -0.02805 -0.02435 -0.05240 1.72077 D5 0.74596 0.00002 -0.02641 -0.00741 -0.03382 0.71215 D6 -2.41054 -0.00008 -0.02033 -0.02419 -0.04452 -2.45507 D7 3.10358 -0.00008 -0.00114 -0.01021 -0.01135 3.09224 D8 -0.02323 -0.00005 0.00199 -0.00787 -0.00588 -0.02911 D9 -0.02285 0.00002 -0.00733 0.00684 -0.00049 -0.02333 D10 3.13353 0.00005 -0.00420 0.00918 0.00498 3.13851 D11 0.02245 -0.00001 -0.00279 -0.00099 -0.00378 0.01867 D12 -3.12029 -0.00001 -0.00237 -0.00093 -0.00329 -3.12358 D13 -3.13382 -0.00004 -0.00590 -0.00331 -0.00921 3.14016 D14 0.00663 -0.00004 -0.00548 -0.00325 -0.00872 -0.00210 D15 3.14053 0.00000 0.00121 0.00012 0.00133 -3.14132 D16 -0.00124 0.00001 0.00216 0.00039 0.00255 0.00130 D17 0.00012 0.00000 0.00078 0.00006 0.00084 0.00095 D18 3.14153 0.00001 0.00173 0.00032 0.00205 -3.13961 D19 -3.14017 -0.00000 -0.00105 -0.00018 -0.00123 -3.14140 D20 0.00209 -0.00001 -0.00245 -0.00013 -0.00258 -0.00049 D21 0.00032 -0.00000 -0.00064 -0.00012 -0.00076 -0.00044 D22 -3.14060 -0.00001 -0.00205 -0.00007 -0.00211 3.14047 D23 -0.00044 -0.00000 -0.00023 0.00001 -0.00021 -0.00065 D24 -3.14156 -0.00000 -0.00085 0.00015 -0.00070 3.14092 D25 3.14134 -0.00001 -0.00119 -0.00025 -0.00145 3.13989 D26 0.00021 -0.00001 -0.00182 -0.00011 -0.00193 -0.00171 D27 0.00031 -0.00000 -0.00045 -0.00003 -0.00048 -0.00017 D28 -3.14102 -0.00000 -0.00089 0.00000 -0.00088 3.14128 D29 3.14143 -0.00000 0.00017 -0.00017 0.00001 3.14144 D30 0.00010 -0.00000 -0.00026 -0.00014 -0.00040 -0.00030 D31 0.00015 0.00000 0.00059 -0.00004 0.00056 0.00071 D32 3.14134 0.00000 0.00074 0.00001 0.00075 -3.14109 D33 3.14148 0.00000 0.00103 -0.00006 0.00096 -3.14074 D34 -0.00051 0.00000 0.00118 -0.00001 0.00116 0.00065 D35 -0.00046 0.00000 -0.00005 0.00011 0.00006 -0.00040 D36 3.14047 0.00000 0.00135 0.00006 0.00141 -3.14131 D37 3.14153 0.00000 -0.00020 0.00006 -0.00014 3.14139 D38 -0.00073 0.00000 0.00120 0.00001 0.00121 0.00048 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.082656 0.001800 NO RMS Displacement 0.016804 0.001200 NO Predicted change in Energy=-1.117684D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002120 0.011553 0.000542 2 6 0 0.003293 -0.007948 1.518041 3 7 0 1.266351 -0.009008 2.071246 4 6 0 1.646806 0.029140 3.426220 5 6 0 0.735022 0.055380 4.485933 6 6 0 1.213202 0.092765 5.790246 7 6 0 2.574604 0.104107 6.073309 8 6 0 3.461672 0.076627 5.007482 9 6 0 3.021173 0.039793 3.696908 10 1 0 3.737932 0.018680 2.885016 11 35 0 5.350378 0.090083 5.348431 12 1 0 2.933658 0.133574 7.092432 13 1 0 0.503687 0.113650 6.608759 14 1 0 -0.322782 0.045394 4.280259 15 1 0 2.032215 -0.023342 1.415183 16 8 0 -1.021588 0.005019 2.171508 17 1 0 -0.977122 -0.313916 -0.344249 18 1 0 0.176560 1.029210 -0.357112 19 1 0 0.769918 -0.639764 -0.422371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517625 0.000000 3 N 2.426214 1.378895 0.000000 4 C 3.800075 2.518662 1.407891 0.000000 5 C 4.545085 3.057420 2.473292 1.398224 0.000000 6 C 5.915572 4.441368 3.720772 2.404304 1.389707 7 C 6.595812 5.232080 4.211987 2.805978 2.430268 8 C 6.086229 4.913628 3.667186 2.407568 2.776165 9 C 4.772693 3.722545 2.392605 1.400811 2.418531 10 H 4.719802 3.977041 2.602249 2.160051 3.403198 11 Br 7.563726 6.578207 5.237274 4.173135 4.695383 12 H 7.674875 6.299278 5.292689 3.886902 3.410858 13 H 6.628011 5.116697 4.602795 3.382664 2.136188 14 H 4.292166 2.781909 2.721772 2.146841 1.077660 15 H 2.474613 2.031586 1.008549 2.048308 3.334429 16 O 2.400233 1.215553 2.290178 2.948764 2.905990 17 H 1.087992 2.126725 3.310703 4.606422 5.137945 18 H 1.092690 2.149865 2.857003 4.180355 4.971450 19 H 1.092054 2.179933 2.619623 4.003501 4.957408 6 7 8 9 10 6 C 0.000000 7 C 1.390564 0.000000 8 C 2.380882 1.386951 0.000000 9 C 2.766519 2.418851 1.383112 0.000000 10 H 3.849690 3.394973 2.141154 1.083217 0.000000 11 Br 4.160701 2.868896 1.919280 2.855740 2.945080 12 H 2.158083 1.080925 2.151525 3.397946 4.285138 13 H 1.083426 2.139041 3.363798 3.849944 4.933115 14 H 2.154426 3.407833 3.853820 3.394461 4.293811 15 H 4.452576 4.691329 3.867551 2.487628 2.252031 16 O 4.254086 5.307209 5.305422 4.321108 4.812724 17 H 6.526480 7.346738 6.963939 5.695826 5.724553 18 H 6.304091 6.925081 6.362252 5.050332 4.920969 19 H 6.271340 6.782632 6.102627 4.743249 4.492378 11 12 13 14 15 11 Br 0.000000 12 H 2.980598 0.000000 13 H 5.007933 2.477720 0.000000 14 H 5.773018 4.303545 2.471765 0.000000 15 H 5.147185 5.750511 5.415570 3.709366 0.000000 16 O 7.120535 6.314744 4.693342 2.221889 3.146195 17 H 8.520979 8.414195 7.121793 4.684372 3.498020 18 H 7.759096 7.993714 7.033394 4.766807 2.773509 19 H 7.403745 7.858250 7.076390 4.876286 2.313001 16 17 18 19 16 O 0.000000 17 H 2.536283 0.000000 18 H 2.979673 1.770632 0.000000 19 H 3.217678 1.778884 1.772514 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 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 4.468319 -1.535177 0.031615 2 6 0 3.532086 -0.341613 -0.013747 3 7 0 2.196718 -0.685026 -0.028256 4 6 0 1.061350 0.147383 -0.014416 5 6 0 1.125465 1.544092 -0.003336 6 6 0 -0.055593 2.276352 0.010294 7 6 0 -1.301996 1.659794 0.012475 8 6 0 -1.342868 0.273498 0.000339 9 6 0 -0.187622 -0.486919 -0.012754 10 1 0 -0.251059 -1.568234 -0.022310 11 35 0 -3.040097 -0.622630 0.001968 12 1 0 -2.213345 2.240932 0.023427 13 1 0 -0.001937 3.358409 0.019485 14 1 0 2.085136 2.034370 -0.006447 15 1 0 1.998463 -1.673882 -0.033846 16 8 0 3.935865 0.804905 -0.008655 17 1 0 5.456018 -1.206464 -0.284811 18 1 0 4.538250 -1.912620 1.054659 19 1 0 4.133092 -2.348996 -0.614841 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0906423 0.3196414 0.2777458 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 793.3731736958 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 371 RedAO= T EigKep= 1.69D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163644/Gau-439157.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000404 -0.000059 0.000042 Ang= 0.05 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) = -3013.94051296 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0015 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 -0.001159230 -0.001580258 0.000008657 2 6 0.000346110 0.001337220 0.000326204 3 7 0.000278919 -0.000318538 0.000378123 4 6 -0.000004183 -0.000033670 0.000051498 5 6 -0.000004169 -0.000022304 -0.000093997 6 6 0.000083436 0.000025193 0.000041487 7 6 -0.000103627 0.000033220 0.000023991 8 6 0.000032427 0.000014164 -0.000065729 9 6 0.000047390 -0.000068749 -0.000016514 10 1 0.000000072 0.000035322 0.000013538 11 35 -0.000031402 0.000004132 -0.000006477 12 1 -0.000000989 -0.000025531 -0.000009992 13 1 -0.000007877 -0.000020471 0.000000313 14 1 -0.000012289 0.000038193 -0.000000143 15 1 -0.000087799 -0.000024360 0.000082300 16 8 -0.000020128 -0.000302856 -0.000176783 17 1 0.000353571 0.000293499 -0.000185914 18 1 0.000082342 0.000279396 -0.000018973 19 1 0.000207428 0.000336395 -0.000351589 ------------------------------------------------------------------- Cartesian Forces: Max 0.001580258 RMS 0.000349935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000683057 RMS 0.000175554 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.65D-06 DEPred=-1.12D-05 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 6.1947D-01 3.3160D-01 Trust test= 8.64D-01 RLast= 1.11D-01 DXMaxT set to 3.68D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00059 0.01547 0.01754 0.01946 0.01954 Eigenvalues --- 0.02111 0.02162 0.02193 0.02209 0.02218 Eigenvalues --- 0.02237 0.02260 0.02285 0.02578 0.07181 Eigenvalues --- 0.08478 0.15842 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16084 0.17334 0.17939 Eigenvalues --- 0.22000 0.22353 0.23504 0.23515 0.24995 Eigenvalues --- 0.25000 0.25890 0.28161 0.30361 0.30788 Eigenvalues --- 0.31974 0.35576 0.35622 0.35886 0.36278 Eigenvalues --- 0.41947 0.42384 0.43396 0.45164 0.46098 Eigenvalues --- 0.46590 0.47029 0.47525 0.48235 0.54791 Eigenvalues --- 0.97462 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.08260202D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.96726 1.72131 -1.68857 Iteration 1 RMS(Cart)= 0.00937766 RMS(Int)= 0.00010582 Iteration 2 RMS(Cart)= 0.00010896 RMS(Int)= 0.00000452 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86790 0.00054 -0.00185 0.00181 -0.00004 2.86786 R2 2.05601 -0.00035 0.00163 -0.00133 0.00031 2.05632 R3 2.06489 0.00028 -0.00124 0.00056 -0.00068 2.06420 R4 2.06368 0.00008 -0.00022 -0.00015 -0.00037 2.06331 R5 2.60573 0.00033 -0.00055 0.00053 -0.00001 2.60572 R6 2.29706 -0.00008 0.00013 -0.00010 0.00002 2.29708 R7 2.66053 -0.00006 0.00036 -0.00030 0.00006 2.66059 R8 1.90588 -0.00012 0.00021 -0.00024 -0.00003 1.90585 R9 2.64226 -0.00005 0.00030 -0.00024 0.00007 2.64233 R10 2.64715 0.00000 -0.00009 0.00002 -0.00007 2.64708 R11 2.62617 0.00002 -0.00008 0.00000 -0.00008 2.62608 R12 2.03648 0.00001 -0.00013 0.00014 0.00001 2.03649 R13 2.62779 -0.00007 0.00022 -0.00012 0.00010 2.62789 R14 2.04738 0.00001 -0.00002 0.00001 -0.00001 2.04737 R15 2.62096 0.00006 -0.00023 0.00014 -0.00008 2.62087 R16 2.04265 -0.00001 0.00004 -0.00003 0.00000 2.04266 R17 2.61370 -0.00004 0.00014 -0.00009 0.00006 2.61376 R18 3.62691 -0.00003 0.00019 -0.00017 0.00001 3.62693 R19 2.04698 -0.00001 0.00004 -0.00002 0.00001 2.04700 A1 1.88992 0.00048 -0.00373 0.00333 -0.00042 1.88950 A2 1.91679 -0.00040 0.00086 -0.00177 -0.00092 1.91587 A3 1.95954 0.00050 -0.00116 0.00201 0.00084 1.96038 A4 1.89501 -0.00017 0.00092 -0.00149 -0.00057 1.89444 A5 1.90886 -0.00015 -0.00188 0.00106 -0.00084 1.90802 A6 1.89279 -0.00029 0.00509 -0.00323 0.00185 1.89464 A7 1.98436 0.00068 -0.00246 0.00267 0.00023 1.98459 A8 2.13738 -0.00052 0.00143 -0.00143 0.00001 2.13739 A9 2.16113 -0.00016 0.00111 -0.00125 -0.00012 2.16101 A10 2.25702 -0.00005 0.00082 -0.00089 -0.00007 2.25695 A11 2.02040 0.00003 -0.00036 0.00048 0.00011 2.02052 A12 2.00560 0.00002 -0.00048 0.00041 -0.00007 2.00553 A13 2.15760 -0.00008 0.00084 -0.00088 -0.00004 2.15757 A14 2.03903 0.00003 -0.00052 0.00057 0.00005 2.03908 A15 2.08655 0.00005 -0.00032 0.00031 -0.00001 2.08654 A16 2.07997 -0.00001 0.00009 -0.00008 0.00001 2.07997 A17 2.08894 0.00001 -0.00006 0.00001 -0.00005 2.08889 A18 2.11428 0.00000 -0.00003 0.00007 0.00004 2.11432 A19 2.12721 -0.00001 0.00007 -0.00008 -0.00001 2.12720 A20 2.07630 -0.00000 0.00008 -0.00002 0.00006 2.07635 A21 2.07968 0.00001 -0.00015 0.00010 -0.00005 2.07963 A22 2.05961 0.00001 -0.00008 0.00009 0.00001 2.05962 A23 2.11455 -0.00000 -0.00004 -0.00003 -0.00007 2.11448 A24 2.10903 -0.00001 0.00011 -0.00005 0.00006 2.10909 A25 2.12351 0.00001 -0.00004 0.00002 -0.00002 2.12349 A26 2.08603 -0.00000 0.00005 -0.00001 0.00004 2.08607 A27 2.07365 -0.00000 -0.00001 -0.00001 -0.00002 2.07362 A28 2.08953 -0.00004 0.00029 -0.00026 0.00003 2.08955 A29 2.09928 0.00003 -0.00019 0.00019 -0.00000 2.09927 A30 2.09438 0.00001 -0.00009 0.00007 -0.00002 2.09436 D1 2.82138 -0.00001 -0.02685 0.00150 -0.02535 2.79603 D2 -0.34584 0.00030 -0.02137 0.00135 -0.02000 -0.36584 D3 -1.39520 -0.00016 -0.02745 0.00065 -0.02681 -1.42200 D4 1.72077 0.00015 -0.02197 0.00050 -0.02146 1.69931 D5 0.71215 -0.00047 -0.02119 -0.00334 -0.02454 0.68761 D6 -2.45507 -0.00016 -0.01570 -0.00349 -0.01920 -2.47426 D7 3.09224 0.00017 -0.00059 0.00092 0.00032 3.09256 D8 -0.02911 0.00014 0.00187 0.00027 0.00215 -0.02696 D9 -0.02333 -0.00014 -0.00617 0.00107 -0.00510 -0.02844 D10 3.13851 -0.00017 -0.00371 0.00042 -0.00328 3.13523 D11 0.01867 -0.00003 -0.00223 0.00006 -0.00217 0.01650 D12 -3.12358 -0.00002 -0.00189 0.00001 -0.00188 -3.12546 D13 3.14016 0.00000 -0.00468 0.00070 -0.00398 3.13618 D14 -0.00210 0.00001 -0.00434 0.00065 -0.00369 -0.00578 D15 -3.14132 -0.00000 0.00098 -0.00042 0.00056 -3.14076 D16 0.00130 -0.00001 0.00174 -0.00076 0.00098 0.00228 D17 0.00095 -0.00001 0.00063 -0.00036 0.00026 0.00122 D18 -3.13961 -0.00002 0.00139 -0.00071 0.00068 -3.13893 D19 -3.14140 -0.00000 -0.00085 0.00023 -0.00062 3.14117 D20 -0.00049 0.00002 -0.00199 0.00102 -0.00096 -0.00146 D21 -0.00044 -0.00000 -0.00052 0.00018 -0.00034 -0.00078 D22 3.14047 0.00002 -0.00166 0.00097 -0.00068 3.13978 D23 -0.00065 0.00001 -0.00019 0.00019 0.00000 -0.00065 D24 3.14092 0.00001 -0.00070 0.00054 -0.00016 3.14077 D25 3.13989 0.00002 -0.00096 0.00054 -0.00042 3.13947 D26 -0.00171 0.00002 -0.00147 0.00089 -0.00058 -0.00229 D27 -0.00017 0.00000 -0.00037 0.00017 -0.00019 -0.00036 D28 3.14128 0.00001 -0.00072 0.00043 -0.00029 3.14099 D29 3.14144 -0.00000 0.00015 -0.00018 -0.00003 3.14140 D30 -0.00030 0.00000 -0.00021 0.00008 -0.00013 -0.00043 D31 0.00071 -0.00001 0.00048 -0.00036 0.00012 0.00082 D32 -3.14109 -0.00001 0.00060 -0.00036 0.00024 -3.14085 D33 -3.14074 -0.00002 0.00084 -0.00062 0.00021 -3.14053 D34 0.00065 -0.00001 0.00095 -0.00061 0.00034 0.00099 D35 -0.00040 0.00001 -0.00004 0.00019 0.00015 -0.00026 D36 -3.14131 -0.00001 0.00109 -0.00060 0.00049 -3.14082 D37 3.14139 0.00001 -0.00016 0.00018 0.00002 3.14141 D38 0.00048 -0.00001 0.00097 -0.00061 0.00036 0.00085 Item Value Threshold Converged? Maximum Force 0.000683 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.049265 0.001800 NO RMS Displacement 0.009377 0.001200 NO Predicted change in Energy=-9.471096D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002303 0.012701 0.000375 2 6 0 0.003741 -0.006422 1.517858 3 7 0 1.266768 -0.008615 2.071113 4 6 0 1.647110 0.029137 3.426163 5 6 0 0.735162 0.058652 4.485697 6 6 0 1.213153 0.096009 5.790032 7 6 0 2.574578 0.104158 6.073363 8 6 0 3.461762 0.073230 5.007785 9 6 0 3.021405 0.036230 3.697137 10 1 0 3.738282 0.011919 2.885429 11 35 0 5.350447 0.081789 5.349044 12 1 0 2.933436 0.133908 7.092549 13 1 0 0.503575 0.119583 6.608414 14 1 0 -0.322619 0.050773 4.279778 15 1 0 2.032721 -0.021934 1.415159 16 8 0 -1.021114 0.002259 2.171460 17 1 0 -0.968960 -0.336690 -0.344092 18 1 0 0.150490 1.034427 -0.356418 19 1 0 0.784858 -0.620119 -0.423065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517605 0.000000 3 N 2.426373 1.378889 0.000000 4 C 3.800222 2.518641 1.407922 0.000000 5 C 4.545032 3.057332 2.473327 1.398261 0.000000 6 C 5.915508 4.441243 3.720777 2.404302 1.389662 7 C 6.595919 5.232022 4.212017 2.805974 2.430268 8 C 6.086516 4.913639 3.667252 2.407579 2.776173 9 C 4.773006 3.722549 2.392637 1.400773 2.418520 10 H 4.720284 3.977108 2.602290 2.160021 3.403201 11 Br 7.564105 6.578225 5.237312 4.173123 4.695398 12 H 7.674971 6.299205 5.292723 3.886901 3.410828 13 H 6.627887 5.116588 4.602825 3.382687 2.136181 14 H 4.291889 2.781723 2.721742 2.146848 1.077667 15 H 2.474957 2.031637 1.008532 2.048277 3.334420 16 O 2.400230 1.215565 2.290108 2.948630 2.905750 17 H 1.088156 2.126518 3.307465 4.603528 5.136846 18 H 1.092330 2.148910 2.868262 4.190275 4.973938 19 H 1.091858 2.180356 2.612872 3.997696 4.955719 6 7 8 9 10 6 C 0.000000 7 C 1.390618 0.000000 8 C 2.380897 1.386906 0.000000 9 C 2.766506 2.418826 1.383142 0.000000 10 H 3.849684 3.394943 2.141172 1.083224 0.000000 11 Br 4.160754 2.868900 1.919287 2.855751 2.945057 12 H 2.158092 1.080928 2.151523 3.397956 4.285151 13 H 1.083423 2.139058 3.363782 3.849928 4.933106 14 H 2.154417 3.407866 3.853835 3.394433 4.293790 15 H 4.452540 4.691308 3.867580 2.487630 2.252061 16 O 4.253799 5.306998 5.305276 4.320973 4.812660 17 H 6.525053 7.344027 6.960023 5.691538 5.719218 18 H 6.307832 6.934241 6.376763 5.066544 4.942404 19 H 6.268880 6.777260 6.094316 4.733815 4.479768 11 12 13 14 15 11 Br 0.000000 12 H 2.980683 0.000000 13 H 5.007955 2.477663 0.000000 14 H 5.773039 4.303544 2.471817 0.000000 15 H 5.147186 5.750507 5.415552 3.709306 0.000000 16 O 7.120405 6.314501 4.693080 2.221543 3.146185 17 H 8.515975 8.411527 7.121368 4.684875 3.493440 18 H 7.778135 8.002677 7.033527 4.762953 2.792343 19 H 7.392870 7.852987 7.075873 4.877840 2.300882 16 17 18 19 16 O 0.000000 17 H 2.538820 0.000000 18 H 2.971227 1.770107 0.000000 19 H 3.221870 1.778326 1.773243 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 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 4.468620 -1.534971 0.033136 2 6 0 3.532024 -0.341749 -0.013054 3 7 0 2.196676 -0.685261 -0.026434 4 6 0 1.061299 0.147200 -0.013256 5 6 0 1.125504 1.543938 -0.001695 6 6 0 -0.055465 2.276254 0.011890 7 6 0 -1.301955 1.659748 0.013563 8 6 0 -1.342924 0.273507 0.000723 9 6 0 -0.187691 -0.486984 -0.012433 10 1 0 -0.251212 -1.568292 -0.023009 11 35 0 -3.040188 -0.622572 0.001223 12 1 0 -2.213231 2.241003 0.024754 13 1 0 -0.001796 3.358303 0.021603 14 1 0 2.085236 2.034112 -0.004796 15 1 0 1.998354 -1.674098 -0.028850 16 8 0 3.935655 0.804845 -0.014964 17 1 0 5.449712 -1.211775 -0.309041 18 1 0 4.559892 -1.893491 1.060909 19 1 0 4.121183 -2.359342 -0.592847 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0909037 0.3196269 0.2777404 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 793.3734923940 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 371 RedAO= T EigKep= 1.69D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163644/Gau-439157.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000203 -0.000040 -0.000004 Ang= 0.02 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) = -3013.94052235 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0015 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 -0.001395622 -0.001686873 0.000161594 2 6 0.000407360 0.000551669 0.000385320 3 7 0.000308821 -0.000108376 0.000398255 4 6 -0.000043933 -0.000015971 0.000071033 5 6 -0.000008454 -0.000043927 -0.000127652 6 6 0.000124842 0.000036100 0.000068073 7 6 -0.000150157 0.000044255 0.000038563 8 6 0.000043063 0.000003129 -0.000094986 9 6 0.000070215 -0.000079908 -0.000018598 10 1 -0.000002161 0.000054433 0.000016410 11 35 -0.000035120 0.000006231 -0.000005294 12 1 0.000003424 -0.000034077 -0.000012682 13 1 -0.000011507 -0.000025599 -0.000000720 14 1 -0.000007418 0.000050687 0.000003395 15 1 -0.000101071 -0.000002655 0.000084118 16 8 -0.000034364 0.000021981 -0.000229890 17 1 0.000356197 0.000383046 -0.000168583 18 1 0.000159706 0.000436174 -0.000159592 19 1 0.000316180 0.000409682 -0.000408765 ------------------------------------------------------------------- Cartesian Forces: Max 0.001686873 RMS 0.000346884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000748667 RMS 0.000188073 Search for a local minimum. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -9.39D-06 DEPred=-9.47D-06 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 5.73D-02 DXNew= 6.1947D-01 1.7191D-01 Trust test= 9.92D-01 RLast= 5.73D-02 DXMaxT set to 3.68D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00037 0.01563 0.01772 0.01946 0.01958 Eigenvalues --- 0.02116 0.02165 0.02196 0.02210 0.02219 Eigenvalues --- 0.02241 0.02260 0.02285 0.04069 0.07262 Eigenvalues --- 0.08994 0.15989 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16065 0.16252 0.17328 0.17713 Eigenvalues --- 0.22000 0.22350 0.23504 0.23514 0.24999 Eigenvalues --- 0.25000 0.26173 0.28100 0.30577 0.31214 Eigenvalues --- 0.31755 0.35576 0.35622 0.35887 0.36310 Eigenvalues --- 0.42224 0.42629 0.43687 0.45306 0.46100 Eigenvalues --- 0.46598 0.47117 0.47716 0.48304 0.57311 Eigenvalues --- 0.97507 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-3.61370531D-05. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.36766 -0.63234 0.00000 Iteration 1 RMS(Cart)= 0.04140760 RMS(Int)= 0.00206990 Iteration 2 RMS(Cart)= 0.00213861 RMS(Int)= 0.00000572 Iteration 3 RMS(Cart)= 0.00000427 RMS(Int)= 0.00000466 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86786 0.00057 -0.00076 0.00041 -0.00036 2.86750 R2 2.05632 -0.00039 0.00180 -0.00058 0.00121 2.05753 R3 2.06420 0.00048 -0.00228 0.00071 -0.00158 2.06263 R4 2.06331 0.00015 -0.00100 -0.00005 -0.00104 2.06227 R5 2.60572 0.00034 -0.00031 0.00034 0.00003 2.60576 R6 2.29708 -0.00009 0.00011 -0.00000 0.00011 2.29719 R7 2.66059 -0.00006 0.00023 0.00024 0.00047 2.66106 R8 1.90585 -0.00013 -0.00002 -0.00015 -0.00017 1.90568 R9 2.64233 -0.00007 0.00026 0.00013 0.00039 2.64272 R10 2.64708 0.00001 -0.00025 -0.00002 -0.00027 2.64681 R11 2.62608 0.00004 -0.00031 0.00009 -0.00022 2.62586 R12 2.03649 0.00001 0.00005 -0.00017 -0.00012 2.03637 R13 2.62789 -0.00010 0.00041 -0.00012 0.00029 2.62818 R14 2.04737 0.00001 -0.00002 0.00001 -0.00001 2.04736 R15 2.62087 0.00008 -0.00033 0.00001 -0.00032 2.62056 R16 2.04266 -0.00001 0.00003 -0.00001 0.00002 2.04268 R17 2.61376 -0.00005 0.00023 -0.00002 0.00020 2.61396 R18 3.62693 -0.00004 0.00012 -0.00008 0.00003 3.62696 R19 2.04700 -0.00001 0.00006 -0.00003 0.00003 2.04703 A1 1.88950 0.00048 -0.00302 0.00169 -0.00134 1.88815 A2 1.91587 -0.00032 -0.00165 -0.00324 -0.00491 1.91096 A3 1.96038 0.00054 0.00137 0.00389 0.00526 1.96564 A4 1.89444 -0.00021 -0.00119 -0.00197 -0.00319 1.89125 A5 1.90802 -0.00009 -0.00333 0.00135 -0.00198 1.90603 A6 1.89464 -0.00041 0.00769 -0.00188 0.00581 1.90045 A7 1.98459 0.00075 -0.00031 0.00128 0.00095 1.98555 A8 2.13739 -0.00062 0.00082 -0.00220 -0.00139 2.13600 A9 2.16101 -0.00013 -0.00041 0.00092 0.00050 2.16151 A10 2.25695 -0.00005 -0.00029 0.00088 0.00058 2.25753 A11 2.02052 0.00002 0.00040 -0.00047 -0.00008 2.02043 A12 2.00553 0.00003 -0.00022 -0.00043 -0.00066 2.00487 A13 2.15757 -0.00006 -0.00011 0.00087 0.00076 2.15832 A14 2.03908 0.00001 0.00021 -0.00077 -0.00056 2.03852 A15 2.08654 0.00005 -0.00010 -0.00010 -0.00020 2.08635 A16 2.07997 -0.00002 0.00004 0.00001 0.00005 2.08002 A17 2.08889 0.00001 -0.00020 0.00008 -0.00012 2.08877 A18 2.11432 0.00000 0.00016 -0.00009 0.00007 2.11439 A19 2.12720 -0.00001 -0.00002 0.00003 0.00001 2.12720 A20 2.07635 -0.00001 0.00020 0.00000 0.00021 2.07656 A21 2.07963 0.00001 -0.00018 -0.00003 -0.00021 2.07942 A22 2.05962 0.00001 0.00002 -0.00003 -0.00001 2.05961 A23 2.11448 0.00000 -0.00025 0.00005 -0.00020 2.11428 A24 2.10909 -0.00001 0.00023 -0.00002 0.00021 2.10930 A25 2.12349 0.00001 -0.00008 0.00004 -0.00004 2.12345 A26 2.08607 -0.00001 0.00015 -0.00002 0.00014 2.08621 A27 2.07362 -0.00000 -0.00007 -0.00002 -0.00010 2.07353 A28 2.08955 -0.00005 0.00014 0.00005 0.00019 2.08974 A29 2.09927 0.00004 -0.00006 0.00000 -0.00005 2.09922 A30 2.09436 0.00001 -0.00009 -0.00005 -0.00014 2.09422 D1 2.79603 0.00015 -0.07582 -0.03080 -0.10663 2.68940 D2 -0.36584 0.00021 -0.07190 -0.03075 -0.10266 -0.46850 D3 -1.42200 -0.00001 -0.07998 -0.03404 -0.11400 -1.53601 D4 1.69931 0.00005 -0.07606 -0.03398 -0.11004 1.58927 D5 0.68761 -0.00040 -0.07046 -0.03608 -0.10654 0.58107 D6 -2.47426 -0.00033 -0.06655 -0.03603 -0.10258 -2.57684 D7 3.09256 0.00006 -0.00653 -0.00083 -0.00735 3.08521 D8 -0.02696 0.00004 0.00057 0.00009 0.00067 -0.02629 D9 -0.02844 -0.00001 -0.01051 -0.00084 -0.01136 -0.03980 D10 3.13523 -0.00003 -0.00341 0.00008 -0.00334 3.13189 D11 0.01650 -0.00001 -0.00674 -0.00217 -0.00891 0.00759 D12 -3.12546 -0.00001 -0.00584 -0.00210 -0.00794 -3.13340 D13 3.13618 0.00001 -0.01378 -0.00309 -0.01687 3.11931 D14 -0.00578 0.00001 -0.01289 -0.00302 -0.01590 -0.02168 D15 -3.14076 -0.00001 0.00197 -0.00008 0.00189 -3.13886 D16 0.00228 -0.00002 0.00357 -0.00012 0.00345 0.00573 D17 0.00122 -0.00001 0.00105 -0.00015 0.00090 0.00212 D18 -3.13893 -0.00002 0.00265 -0.00019 0.00246 -3.13647 D19 3.14117 0.00001 -0.00201 -0.00012 -0.00213 3.13904 D20 -0.00146 0.00003 -0.00356 0.00040 -0.00316 -0.00462 D21 -0.00078 0.00000 -0.00116 -0.00005 -0.00120 -0.00198 D22 3.13978 0.00003 -0.00271 0.00047 -0.00224 3.13755 D23 -0.00065 0.00001 -0.00013 0.00015 0.00002 -0.00063 D24 3.14077 0.00002 -0.00075 0.00036 -0.00039 3.14037 D25 3.13947 0.00002 -0.00175 0.00019 -0.00156 3.13791 D26 -0.00229 0.00003 -0.00237 0.00040 -0.00198 -0.00427 D27 -0.00036 0.00000 -0.00069 0.00006 -0.00063 -0.00099 D28 3.14099 0.00001 -0.00114 0.00028 -0.00086 3.14013 D29 3.14140 -0.00001 -0.00006 -0.00015 -0.00022 3.14119 D30 -0.00043 0.00000 -0.00052 0.00007 -0.00044 -0.00088 D31 0.00082 -0.00001 0.00059 -0.00026 0.00032 0.00115 D32 -3.14085 -0.00001 0.00097 -0.00024 0.00073 -3.14012 D33 -3.14053 -0.00002 0.00104 -0.00049 0.00055 -3.13998 D34 0.00099 -0.00002 0.00142 -0.00046 0.00095 0.00194 D35 -0.00026 0.00001 0.00033 0.00026 0.00059 0.00033 D36 -3.14082 -0.00002 0.00187 -0.00025 0.00162 -3.13920 D37 3.14141 0.00001 -0.00005 0.00024 0.00019 -3.14159 D38 0.00085 -0.00002 0.00149 -0.00028 0.00122 0.00207 Item Value Threshold Converged? Maximum Force 0.000749 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.216044 0.001800 NO RMS Displacement 0.041430 0.001200 NO Predicted change in Energy=-1.927028D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004036 0.018816 -0.000705 2 6 0 0.005052 -0.007449 1.516483 3 7 0 1.267416 -0.012861 2.071272 4 6 0 1.647114 0.026311 3.426721 5 6 0 0.735365 0.071497 4.486149 6 6 0 1.213588 0.111137 5.790207 7 6 0 2.575149 0.106453 6.073710 8 6 0 3.461917 0.059348 5.008596 9 6 0 3.021195 0.019251 3.698048 10 1 0 3.737895 -0.019354 2.886716 11 35 0 5.350613 0.048557 5.349838 12 1 0 2.934029 0.138944 7.092816 13 1 0 0.504416 0.147242 6.608475 14 1 0 -0.322358 0.072227 4.280121 15 1 0 2.034045 -0.022853 1.416189 16 8 0 -1.020990 -0.005396 2.168379 17 1 0 -0.925145 -0.430312 -0.347678 18 1 0 0.036164 1.053408 -0.347044 19 1 0 0.847598 -0.523969 -0.430513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517416 0.000000 3 N 2.426979 1.378907 0.000000 4 C 3.800922 2.519229 1.408171 0.000000 5 C 4.546370 3.059168 2.474232 1.398469 0.000000 6 C 5.916604 4.442898 3.721391 2.404414 1.389545 7 C 6.596729 5.233230 4.212352 2.806105 2.430304 8 C 6.087010 4.914188 3.667277 2.407682 2.776182 9 C 4.773262 3.722508 2.392315 1.400632 2.418440 10 H 4.720208 3.976406 2.601587 2.159874 3.403179 11 Br 7.564066 6.578205 5.236913 4.173102 4.695423 12 H 7.675763 6.300463 5.293066 3.887042 3.410775 13 H 6.629339 5.118757 4.603695 3.382889 2.136197 14 H 4.293583 2.784105 2.722799 2.146909 1.077602 15 H 2.475937 2.031529 1.008442 2.048017 3.334686 16 O 2.399206 1.215621 2.290478 2.950120 2.909082 17 H 1.088798 2.125834 3.291338 4.590327 5.135658 18 H 1.091496 2.144555 2.915676 4.229821 4.981243 19 H 1.091306 2.183453 2.587742 3.977472 4.953861 6 7 8 9 10 6 C 0.000000 7 C 1.390771 0.000000 8 C 2.380879 1.386739 0.000000 9 C 2.766409 2.418746 1.383250 0.000000 10 H 3.849600 3.394811 2.141199 1.083240 0.000000 11 Br 4.160868 2.868892 1.919305 2.855776 2.944901 12 H 2.158120 1.080938 2.151506 3.397996 4.285153 13 H 1.083416 2.139059 3.363652 3.849824 4.933014 14 H 2.154299 3.407885 3.853775 3.394255 4.293672 15 H 4.452319 4.690631 3.866648 2.486588 2.250681 16 O 4.257295 5.310022 5.307305 4.322009 4.812815 17 H 6.522344 7.333103 6.940875 5.669533 5.689827 18 H 6.319814 6.969164 6.434813 5.132510 5.030987 19 H 6.263758 6.759200 6.062906 4.697300 4.428596 11 12 13 14 15 11 Br 0.000000 12 H 2.980943 0.000000 13 H 5.007947 2.477433 0.000000 14 H 5.772994 4.303459 2.471925 0.000000 15 H 5.145708 5.749804 5.415582 3.709957 0.000000 16 O 7.121932 6.317681 4.697298 2.225661 3.146321 17 H 8.489767 8.401085 7.124975 4.693870 3.469014 18 H 7.855415 8.036503 7.029910 4.743617 2.873823 19 H 7.349652 7.835377 7.079240 4.890227 2.251462 16 17 18 19 16 O 0.000000 17 H 2.553484 0.000000 18 H 2.926772 1.767920 0.000000 19 H 3.242650 1.777147 1.775813 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 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 4.468593 -1.535080 0.043133 2 6 0 3.532049 -0.342640 -0.016226 3 7 0 2.196340 -0.685000 -0.023632 4 6 0 1.061073 0.148039 -0.011009 5 6 0 1.124767 1.544979 0.003743 6 6 0 -0.056342 2.276820 0.018744 7 6 0 -1.302773 1.659848 0.018781 8 6 0 -1.343287 0.273802 0.002035 9 6 0 -0.187684 -0.486288 -0.012981 10 1 0 -0.250966 -1.567571 -0.028130 11 35 0 -3.040158 -0.623054 -0.001071 12 1 0 -2.214124 2.240964 0.031898 13 1 0 -0.003246 3.358861 0.031302 14 1 0 2.084308 2.035386 0.000496 15 1 0 1.997171 -1.673523 -0.013184 16 8 0 3.937405 0.803225 -0.036618 17 1 0 5.417135 -1.244805 -0.405744 18 1 0 4.649550 -1.804499 1.085262 19 1 0 4.073721 -2.405608 -0.483368 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0900913 0.3195648 0.2776896 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 793.3218339267 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 371 RedAO= T EigKep= 1.70D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163644/Gau-439157.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000955 -0.000167 -0.000038 Ang= 0.11 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) = -3013.94054997 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0015 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 -0.001859236 -0.002413136 0.000483053 2 6 0.000638829 -0.000168400 0.000515939 3 7 0.000306044 0.000210526 0.000565929 4 6 -0.000166629 -0.000051471 0.000134154 5 6 0.000047681 -0.000131974 -0.000396229 6 6 0.000217222 0.000059201 0.000141500 7 6 -0.000300341 0.000080906 0.000078376 8 6 0.000100893 -0.000016778 -0.000210891 9 6 0.000167016 -0.000095438 0.000030037 10 1 -0.000004210 0.000103494 0.000024768 11 35 -0.000048151 0.000011193 -0.000000668 12 1 0.000012396 -0.000059314 -0.000022904 13 1 -0.000028921 -0.000038308 -0.000011913 14 1 -0.000099004 0.000093993 -0.000031244 15 1 -0.000152802 -0.000012472 0.000111029 16 8 0.000058382 0.000375576 -0.000205007 17 1 0.000342816 0.000615487 -0.000179538 18 1 0.000285020 0.000766286 -0.000424403 19 1 0.000482994 0.000670630 -0.000601989 ------------------------------------------------------------------- Cartesian Forces: Max 0.002413136 RMS 0.000492945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001231911 RMS 0.000290730 Search for a local minimum. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.76D-05 DEPred=-1.93D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-01 DXNew= 6.1947D-01 7.9334D-01 Trust test= 1.43D+00 RLast= 2.64D-01 DXMaxT set to 6.19D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00019 0.01584 0.01789 0.01946 0.01995 Eigenvalues --- 0.02121 0.02167 0.02199 0.02210 0.02219 Eigenvalues --- 0.02244 0.02260 0.02285 0.04052 0.07305 Eigenvalues --- 0.09397 0.15979 0.15998 0.16000 0.16000 Eigenvalues --- 0.16002 0.16039 0.16460 0.17334 0.17883 Eigenvalues --- 0.22001 0.22635 0.23505 0.23546 0.25000 Eigenvalues --- 0.25050 0.26172 0.28502 0.30648 0.31108 Eigenvalues --- 0.32197 0.35576 0.35622 0.35887 0.36293 Eigenvalues --- 0.42222 0.42678 0.43926 0.45830 0.46142 Eigenvalues --- 0.46681 0.47367 0.48041 0.49321 0.77855 Eigenvalues --- 0.98100 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-4.17163869D-05. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 2.74495 -1.91897 0.17402 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.06901857 RMS(Int)= 0.00579870 Iteration 2 RMS(Cart)= 0.00601131 RMS(Int)= 0.00002959 Iteration 3 RMS(Cart)= 0.00003424 RMS(Int)= 0.00001258 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86750 0.00072 -0.00062 -0.00011 -0.00073 2.86677 R2 2.05753 -0.00049 0.00207 0.00012 0.00219 2.05972 R3 2.06263 0.00087 -0.00263 0.00121 -0.00142 2.06121 R4 2.06227 0.00028 -0.00176 0.00056 -0.00120 2.06107 R5 2.60576 0.00021 0.00006 -0.00061 -0.00055 2.60521 R6 2.29719 -0.00016 0.00018 -0.00004 0.00014 2.29733 R7 2.66106 -0.00028 0.00081 -0.00058 0.00023 2.66129 R8 1.90568 -0.00019 -0.00029 -0.00008 -0.00037 1.90531 R9 2.64272 -0.00027 0.00068 -0.00055 0.00012 2.64285 R10 2.64681 0.00007 -0.00045 0.00015 -0.00031 2.64650 R11 2.62586 0.00007 -0.00037 0.00006 -0.00031 2.62555 R12 2.03637 0.00010 -0.00021 0.00033 0.00012 2.03649 R13 2.62818 -0.00016 0.00049 -0.00011 0.00038 2.62855 R14 2.04736 0.00001 -0.00002 0.00000 -0.00002 2.04734 R15 2.62056 0.00019 -0.00054 0.00028 -0.00026 2.62030 R16 2.04268 -0.00002 0.00003 -0.00002 0.00002 2.04270 R17 2.61396 -0.00011 0.00034 -0.00010 0.00024 2.61420 R18 3.62696 -0.00005 0.00006 -0.00003 0.00003 3.62699 R19 2.04703 -0.00003 0.00005 -0.00003 0.00002 2.04705 A1 1.88815 0.00057 -0.00227 0.00043 -0.00188 1.88628 A2 1.91096 -0.00023 -0.00840 -0.00025 -0.00868 1.90228 A3 1.96564 0.00073 0.00903 0.00147 0.01050 1.97614 A4 1.89125 -0.00031 -0.00546 -0.00039 -0.00593 1.88532 A5 1.90603 -0.00005 -0.00332 0.00134 -0.00198 1.90405 A6 1.90045 -0.00073 0.00982 -0.00263 0.00720 1.90765 A7 1.98555 0.00123 0.00162 0.00169 0.00331 1.98886 A8 2.13600 -0.00079 -0.00242 -0.00039 -0.00282 2.13319 A9 2.16151 -0.00045 0.00090 -0.00135 -0.00045 2.16106 A10 2.25753 -0.00051 0.00103 -0.00266 -0.00166 2.25587 A11 2.02043 0.00024 -0.00017 0.00125 0.00105 2.02149 A12 2.00487 0.00027 -0.00113 0.00149 0.00033 2.00520 A13 2.15832 -0.00044 0.00133 -0.00182 -0.00049 2.15783 A14 2.03852 0.00027 -0.00099 0.00129 0.00030 2.03882 A15 2.08635 0.00017 -0.00034 0.00053 0.00019 2.08653 A16 2.08002 -0.00004 0.00008 -0.00014 -0.00006 2.07996 A17 2.08877 0.00001 -0.00020 -0.00006 -0.00026 2.08851 A18 2.11439 0.00003 0.00011 0.00020 0.00031 2.11471 A19 2.12720 -0.00003 0.00001 -0.00012 -0.00011 2.12710 A20 2.07656 -0.00002 0.00035 -0.00010 0.00025 2.07681 A21 2.07942 0.00005 -0.00036 0.00022 -0.00015 2.07928 A22 2.05961 0.00003 -0.00002 0.00017 0.00015 2.05976 A23 2.11428 0.00000 -0.00033 0.00002 -0.00032 2.11396 A24 2.10930 -0.00004 0.00035 -0.00019 0.00017 2.10946 A25 2.12345 -0.00001 -0.00007 -0.00006 -0.00013 2.12332 A26 2.08621 -0.00001 0.00023 -0.00004 0.00019 2.08640 A27 2.07353 0.00002 -0.00016 0.00010 -0.00007 2.07346 A28 2.08974 -0.00013 0.00033 -0.00038 -0.00005 2.08969 A29 2.09922 0.00008 -0.00009 0.00020 0.00011 2.09933 A30 2.09422 0.00005 -0.00024 0.00017 -0.00006 2.09416 D1 2.68940 0.00036 -0.18165 0.00201 -0.17966 2.50974 D2 -0.46850 0.00019 -0.17565 -0.00100 -0.17669 -0.64519 D3 -1.53601 0.00018 -0.19427 0.00164 -0.19259 -1.72859 D4 1.58927 0.00001 -0.18828 -0.00137 -0.18961 1.39966 D5 0.58107 -0.00043 -0.18164 -0.00090 -0.18254 0.39852 D6 -2.57684 -0.00059 -0.17565 -0.00391 -0.17957 -2.75641 D7 3.08521 0.00002 -0.01289 0.00397 -0.00891 3.07629 D8 -0.02629 -0.00003 0.00079 0.00044 0.00124 -0.02505 D9 -0.03980 0.00019 -0.01894 0.00703 -0.01191 -0.05171 D10 3.13189 0.00014 -0.00525 0.00349 -0.00176 3.13013 D11 0.00759 0.00001 -0.01517 0.00126 -0.01391 -0.00631 D12 -3.13340 0.00001 -0.01353 0.00103 -0.01250 3.13728 D13 3.11931 0.00007 -0.02874 0.00477 -0.02397 3.09534 D14 -0.02168 0.00006 -0.02711 0.00454 -0.02257 -0.04425 D15 -3.13886 -0.00003 0.00320 -0.00064 0.00257 -3.13629 D16 0.00573 -0.00005 0.00585 -0.00124 0.00461 0.01034 D17 0.00212 -0.00002 0.00153 -0.00040 0.00113 0.00325 D18 -3.13647 -0.00004 0.00417 -0.00100 0.00317 -3.13330 D19 3.13904 0.00002 -0.00360 0.00067 -0.00293 3.13611 D20 -0.00462 0.00006 -0.00535 0.00125 -0.00409 -0.00871 D21 -0.00198 0.00001 -0.00204 0.00045 -0.00159 -0.00357 D22 3.13755 0.00005 -0.00378 0.00103 -0.00275 3.13480 D23 -0.00063 0.00001 0.00003 0.00002 0.00005 -0.00058 D24 3.14037 0.00002 -0.00066 0.00023 -0.00043 3.13994 D25 3.13791 0.00003 -0.00265 0.00063 -0.00202 3.13589 D26 -0.00427 0.00005 -0.00335 0.00084 -0.00251 -0.00677 D27 -0.00099 0.00001 -0.00107 0.00031 -0.00076 -0.00175 D28 3.14013 0.00003 -0.00145 0.00051 -0.00094 3.13919 D29 3.14119 -0.00001 -0.00037 0.00010 -0.00027 3.14091 D30 -0.00088 0.00001 -0.00075 0.00030 -0.00045 -0.00133 D31 0.00115 -0.00002 0.00054 -0.00026 0.00028 0.00143 D32 -3.14012 -0.00002 0.00123 -0.00042 0.00081 -3.13931 D33 -3.13998 -0.00003 0.00092 -0.00046 0.00046 -3.13952 D34 0.00194 -0.00004 0.00160 -0.00061 0.00099 0.00293 D35 0.00033 0.00000 0.00100 -0.00012 0.00089 0.00122 D36 -3.13920 -0.00004 0.00274 -0.00070 0.00204 -3.13717 D37 -3.14159 0.00001 0.00032 0.00004 0.00036 -3.14123 D38 0.00207 -0.00003 0.00206 -0.00055 0.00151 0.00358 Item Value Threshold Converged? Maximum Force 0.001232 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.371847 0.001800 NO RMS Displacement 0.069165 0.001200 NO Predicted change in Energy=-2.419338D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003539 0.027591 -0.000767 2 6 0 0.009895 -0.006534 1.515864 3 7 0 1.272116 -0.018276 2.070162 4 6 0 1.650277 0.022607 3.426115 5 6 0 0.737259 0.092865 4.483167 6 6 0 1.213459 0.135063 5.787708 7 6 0 2.574385 0.108752 6.074041 8 6 0 3.462232 0.036114 5.011442 9 6 0 3.023311 -0.007831 3.700279 10 1 0 3.740737 -0.068543 2.890927 11 35 0 5.349786 -0.006506 5.356583 12 1 0 2.931571 0.144382 7.093647 13 1 0 0.503638 0.191029 6.604279 14 1 0 -0.319916 0.108630 4.274615 15 1 0 2.039102 -0.025845 1.415762 16 8 0 -1.015754 -0.008092 2.168517 17 1 0 -0.833632 -0.577209 -0.349142 18 1 0 -0.160609 1.053761 -0.332065 19 1 0 0.925702 -0.350961 -0.443351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517028 0.000000 3 N 2.429020 1.378618 0.000000 4 C 3.802011 2.518087 1.408292 0.000000 5 C 4.544036 3.056767 2.474069 1.398534 0.000000 6 C 5.914549 4.440412 3.721169 2.404283 1.389379 7 C 6.596903 5.231336 4.212254 2.805870 2.430260 8 C 6.089735 4.913198 3.667519 2.407618 2.776288 9 C 4.776821 3.721874 2.392504 1.400470 2.418489 10 H 4.726286 3.976660 2.601975 2.159805 3.403257 11 Br 7.568666 6.577656 5.237183 4.172999 4.695545 12 H 7.675788 6.298462 5.292981 3.886815 3.410611 13 H 6.625967 5.116129 4.603540 3.382879 2.136195 14 H 4.288366 2.780782 2.722184 2.146861 1.077664 15 H 2.480509 2.031766 1.008248 2.048182 3.334346 16 O 2.397087 1.215695 2.290006 2.947918 2.905314 17 H 1.089956 2.124960 3.255705 4.558744 5.125222 18 H 1.090747 2.137321 2.995440 4.297267 4.991588 19 H 1.090673 2.189945 2.558990 3.954406 4.950058 6 7 8 9 10 6 C 0.000000 7 C 1.390971 0.000000 8 C 2.381042 1.386601 0.000000 9 C 2.766468 2.418651 1.383377 0.000000 10 H 3.849666 3.394705 2.141285 1.083252 0.000000 11 Br 4.161143 2.868951 1.919322 2.855841 2.944884 12 H 2.158118 1.080948 2.151488 3.398019 4.285200 13 H 1.083405 2.139140 3.363690 3.849873 4.933069 14 H 2.154387 3.408066 3.853935 3.394200 4.293586 15 H 4.452133 4.690864 3.867564 2.487571 2.252442 16 O 4.253049 5.306211 5.304389 4.319762 4.811418 17 H 6.508366 7.303588 6.896845 5.621211 5.628645 18 H 6.339060 7.029326 6.535568 5.246344 5.183411 19 H 6.256606 6.738389 6.028149 4.656970 4.372824 11 12 13 14 15 11 Br 0.000000 12 H 2.981262 0.000000 13 H 5.008086 2.477200 0.000000 14 H 5.773165 4.303532 2.472319 0.000000 15 H 5.146947 5.750118 5.415292 3.708920 0.000000 16 O 7.119260 6.313599 4.692993 2.221141 3.146284 17 H 8.433010 8.372129 7.122397 4.702489 3.416356 18 H 7.990578 8.095044 7.021282 4.705332 3.009847 19 H 7.302766 7.815063 7.081029 4.901224 2.191269 16 17 18 19 16 O 0.000000 17 H 2.587598 0.000000 18 H 2.848107 1.764460 0.000000 19 H 3.272410 1.776323 1.779242 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 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 4.472605 -1.530532 0.055888 2 6 0 3.530647 -0.343870 -0.021070 3 7 0 2.195647 -0.687902 -0.018793 4 6 0 1.060654 0.145732 -0.007480 5 6 0 1.125672 1.542629 0.011252 6 6 0 -0.054653 2.275388 0.027646 7 6 0 -1.301745 1.659306 0.025287 8 6 0 -1.343546 0.273502 0.003740 9 6 0 -0.188446 -0.487539 -0.013333 10 1 0 -0.252670 -1.568685 -0.034157 11 35 0 -3.041102 -0.622064 -0.004181 12 1 0 -2.212466 2.241377 0.040394 13 1 0 -0.000874 3.357338 0.043701 14 1 0 2.085844 2.031934 0.008022 15 1 0 1.996780 -1.675916 0.010263 16 8 0 3.933986 0.802112 -0.065290 17 1 0 5.345531 -1.309785 -0.558341 18 1 0 4.807380 -1.651738 1.086888 19 1 0 4.020487 -2.461554 -0.288138 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0938067 0.3194396 0.2776827 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 793.3605305029 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 371 RedAO= T EigKep= 1.71D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163644/Gau-439157.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.001594 -0.000290 -0.000024 Ang= 0.19 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) = -3013.94058107 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0015 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 -0.002143788 -0.003083650 0.000731700 2 6 0.001119962 -0.000480642 0.000631043 3 7 0.000379751 0.000546728 0.000665531 4 6 -0.000257648 -0.000210241 0.000240090 5 6 0.000011627 -0.000249940 -0.000447897 6 6 0.000379225 0.000088401 0.000243071 7 6 -0.000461866 0.000126939 0.000126050 8 6 0.000131652 -0.000037473 -0.000321532 9 6 0.000241688 -0.000098949 0.000048498 10 1 -0.000012967 0.000154905 0.000024101 11 35 -0.000065243 0.000016179 0.000005343 12 1 0.000029930 -0.000085785 -0.000029666 13 1 -0.000040029 -0.000052072 -0.000014563 14 1 -0.000032112 0.000146472 0.000009711 15 1 -0.000192910 -0.000022566 0.000148983 16 8 -0.000140568 0.000558293 -0.000445513 17 1 0.000312792 0.000821149 -0.000250687 18 1 0.000306814 0.000924415 -0.000678686 19 1 0.000433691 0.000937835 -0.000685577 ------------------------------------------------------------------- Cartesian Forces: Max 0.003083650 RMS 0.000634217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001611016 RMS 0.000358907 Search for a local minimum. Step number 7 out of a maximum of 97 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 6 7 DE= -3.11D-05 DEPred=-2.42D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 4.52D-01 DXNew= 1.0418D+00 1.3556D+00 Trust test= 1.29D+00 RLast= 4.52D-01 DXMaxT set to 1.04D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00016 0.01595 0.01798 0.01946 0.02103 Eigenvalues --- 0.02147 0.02175 0.02209 0.02211 0.02221 Eigenvalues --- 0.02255 0.02260 0.02285 0.04015 0.07422 Eigenvalues --- 0.09159 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16129 0.16502 0.17331 0.17734 Eigenvalues --- 0.22001 0.22786 0.23505 0.23572 0.25000 Eigenvalues --- 0.25062 0.27451 0.28483 0.30651 0.31081 Eigenvalues --- 0.32200 0.35576 0.35622 0.35887 0.36329 Eigenvalues --- 0.42233 0.42623 0.43856 0.45764 0.46142 Eigenvalues --- 0.46669 0.47374 0.48006 0.49224 0.63795 Eigenvalues --- 0.97632 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-3.79970779D-05. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 6 DidBck=T Rises=F RFO-DIIS coefs: 0.57486 2.36297 -1.93783 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.04836304 RMS(Int)= 0.00287118 Iteration 2 RMS(Cart)= 0.00296800 RMS(Int)= 0.00002458 Iteration 3 RMS(Cart)= 0.00000819 RMS(Int)= 0.00002374 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86677 0.00088 -0.00038 0.00009 -0.00030 2.86647 R2 2.05972 -0.00062 0.00142 0.00001 0.00144 2.06116 R3 2.06121 0.00103 -0.00245 0.00175 -0.00070 2.06051 R4 2.06107 0.00032 -0.00152 0.00080 -0.00072 2.06035 R5 2.60521 0.00038 0.00030 -0.00057 -0.00027 2.60494 R6 2.29733 -0.00012 0.00015 -0.00004 0.00011 2.29744 R7 2.66129 -0.00014 0.00081 -0.00055 0.00026 2.66155 R8 1.90531 -0.00024 -0.00017 -0.00014 -0.00031 1.90500 R9 2.64285 -0.00026 0.00071 -0.00063 0.00008 2.64293 R10 2.64650 0.00011 -0.00039 0.00021 -0.00018 2.64633 R11 2.62555 0.00017 -0.00030 0.00015 -0.00015 2.62540 R12 2.03649 0.00003 -0.00029 0.00031 0.00002 2.03651 R13 2.62855 -0.00028 0.00040 -0.00023 0.00017 2.62872 R14 2.04734 0.00001 -0.00002 0.00001 -0.00001 2.04733 R15 2.62030 0.00024 -0.00050 0.00037 -0.00013 2.62016 R16 2.04270 -0.00002 0.00003 -0.00002 0.00001 2.04270 R17 2.61420 -0.00016 0.00029 -0.00017 0.00012 2.61433 R18 3.62699 -0.00006 0.00005 -0.00007 -0.00002 3.62698 R19 2.04705 -0.00004 0.00005 -0.00005 0.00000 2.04705 A1 1.88628 0.00075 -0.00181 0.00126 -0.00062 1.88566 A2 1.90228 0.00002 -0.00582 -0.00015 -0.00602 1.89626 A3 1.97614 0.00072 0.00573 0.00192 0.00765 1.98379 A4 1.88532 -0.00043 -0.00366 -0.00069 -0.00448 1.88084 A5 1.90405 -0.00007 -0.00300 0.00187 -0.00114 1.90291 A6 1.90765 -0.00102 0.00820 -0.00425 0.00396 1.91162 A7 1.98886 0.00161 0.00044 0.00261 0.00304 1.99189 A8 2.13319 -0.00134 -0.00149 -0.00138 -0.00289 2.13030 A9 2.16106 -0.00028 0.00117 -0.00127 -0.00012 2.16094 A10 2.25587 -0.00023 0.00183 -0.00260 -0.00082 2.25505 A11 2.02149 0.00010 -0.00061 0.00124 0.00057 2.02206 A12 2.00520 0.00013 -0.00141 0.00154 0.00007 2.00528 A13 2.15783 -0.00019 0.00168 -0.00174 -0.00006 2.15777 A14 2.03882 0.00007 -0.00122 0.00118 -0.00004 2.03878 A15 2.08653 0.00013 -0.00046 0.00056 0.00010 2.08663 A16 2.07996 -0.00003 0.00012 -0.00016 -0.00004 2.07992 A17 2.08851 0.00004 -0.00012 0.00001 -0.00012 2.08839 A18 2.11471 -0.00001 0.00000 0.00016 0.00015 2.11486 A19 2.12710 -0.00002 0.00006 -0.00012 -0.00006 2.12704 A20 2.07681 -0.00003 0.00029 -0.00015 0.00014 2.07696 A21 2.07928 0.00005 -0.00035 0.00027 -0.00008 2.07919 A22 2.05976 0.00003 -0.00008 0.00018 0.00009 2.05986 A23 2.11396 0.00003 -0.00025 0.00008 -0.00017 2.11379 A24 2.10946 -0.00005 0.00033 -0.00026 0.00007 2.10954 A25 2.12332 0.00001 -0.00003 -0.00005 -0.00008 2.12324 A26 2.08640 -0.00004 0.00019 -0.00008 0.00010 2.08651 A27 2.07346 0.00003 -0.00016 0.00013 -0.00003 2.07343 A28 2.08969 -0.00011 0.00039 -0.00041 -0.00002 2.08967 A29 2.09933 0.00006 -0.00015 0.00021 0.00006 2.09938 A30 2.09416 0.00005 -0.00024 0.00020 -0.00004 2.09412 D1 2.50974 0.00042 -0.13024 0.00265 -0.12764 2.38210 D2 -0.64519 0.00020 -0.12382 -0.00089 -0.12477 -0.76997 D3 -1.72859 0.00033 -0.13904 0.00244 -0.13653 -1.86513 D4 1.39966 0.00011 -0.13262 -0.00110 -0.13367 1.26599 D5 0.39852 -0.00048 -0.12886 -0.00181 -0.13067 0.26786 D6 -2.75641 -0.00070 -0.12243 -0.00535 -0.12780 -2.88421 D7 3.07629 0.00017 -0.01046 0.00801 -0.00244 3.07385 D8 -0.02505 0.00003 0.00077 0.00202 0.00280 -0.02225 D9 -0.05171 0.00040 -0.01695 0.01162 -0.00534 -0.05706 D10 3.13013 0.00026 -0.00572 0.00563 -0.00010 3.13002 D11 -0.00631 0.00003 -0.01135 0.00181 -0.00954 -0.01586 D12 3.13728 0.00002 -0.01008 0.00149 -0.00859 3.12869 D13 3.09534 0.00017 -0.02250 0.00776 -0.01473 3.08061 D14 -0.04425 0.00016 -0.02122 0.00743 -0.01378 -0.05803 D15 -3.13629 -0.00004 0.00258 -0.00093 0.00165 -3.13465 D16 0.01034 -0.00008 0.00472 -0.00194 0.00279 0.01313 D17 0.00325 -0.00003 0.00127 -0.00060 0.00067 0.00391 D18 -3.13330 -0.00006 0.00342 -0.00160 0.00181 -3.13149 D19 3.13611 0.00003 -0.00287 0.00099 -0.00188 3.13422 D20 -0.00871 0.00009 -0.00438 0.00200 -0.00239 -0.01109 D21 -0.00357 0.00002 -0.00165 0.00068 -0.00097 -0.00454 D22 3.13480 0.00008 -0.00316 0.00169 -0.00147 3.13333 D23 -0.00058 0.00000 0.00002 -0.00000 0.00002 -0.00057 D24 3.13994 0.00003 -0.00058 0.00041 -0.00017 3.13977 D25 3.13589 0.00004 -0.00216 0.00102 -0.00115 3.13474 D26 -0.00677 0.00007 -0.00276 0.00143 -0.00134 -0.00811 D27 -0.00175 0.00002 -0.00090 0.00051 -0.00039 -0.00214 D28 3.13919 0.00004 -0.00126 0.00084 -0.00042 3.13877 D29 3.14091 -0.00001 -0.00030 0.00010 -0.00020 3.14071 D30 -0.00133 0.00001 -0.00067 0.00043 -0.00023 -0.00156 D31 0.00143 -0.00002 0.00051 -0.00043 0.00008 0.00151 D32 -3.13931 -0.00003 0.00106 -0.00067 0.00039 -3.13892 D33 -3.13952 -0.00004 0.00087 -0.00076 0.00011 -3.13941 D34 0.00293 -0.00005 0.00143 -0.00100 0.00042 0.00336 D35 0.00122 0.00000 0.00076 -0.00016 0.00060 0.00182 D36 -3.13717 -0.00005 0.00227 -0.00117 0.00110 -3.13606 D37 -3.14123 0.00001 0.00021 0.00008 0.00029 -3.14094 D38 0.00358 -0.00005 0.00171 -0.00093 0.00079 0.00437 Item Value Threshold Converged? Maximum Force 0.001611 0.000450 NO RMS Force 0.000359 0.000300 NO Maximum Displacement 0.256446 0.001800 NO RMS Displacement 0.048412 0.001200 NO Predicted change in Energy=-7.501415D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002958 0.032639 -0.001327 2 6 0 0.013408 -0.003021 1.515090 3 7 0 1.275306 -0.019669 2.069641 4 6 0 1.652256 0.021274 3.426072 5 6 0 0.738807 0.107992 4.481587 6 6 0 1.213865 0.150709 5.786445 7 6 0 2.574117 0.109014 6.074591 8 6 0 3.462273 0.019750 5.013611 9 6 0 3.024361 -0.025580 3.702089 10 1 0 3.741910 -0.100503 2.894036 11 35 0 5.348719 -0.045132 5.361287 12 1 0 2.930373 0.145634 7.094493 13 1 0 0.503916 0.219608 6.601909 14 1 0 -0.317853 0.134707 4.271483 15 1 0 2.042712 -0.026702 1.415983 16 8 0 -1.012405 -0.004615 2.167595 17 1 0 -0.753482 -0.671281 -0.350551 18 1 0 -0.296314 1.030075 -0.324560 19 1 0 0.962173 -0.223904 -0.451693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516872 0.000000 3 N 2.431155 1.378475 0.000000 4 C 3.803601 2.517592 1.408429 0.000000 5 C 4.543530 3.055918 2.474189 1.398579 0.000000 6 C 5.914266 4.439505 3.721214 2.404226 1.389302 7 C 6.597989 5.230567 4.212254 2.805740 2.430231 8 C 6.092342 4.912723 3.667606 2.407580 2.776347 9 C 4.779911 3.721467 2.392512 1.400376 2.418516 10 H 4.730815 3.976522 2.601979 2.159756 3.403296 11 Br 7.572373 6.577276 5.237201 4.172925 4.695595 12 H 7.676795 6.297660 5.292986 3.886689 3.410521 13 H 6.624849 5.115260 4.603666 3.382892 2.136210 14 H 4.286052 2.779642 2.722149 2.146839 1.077676 15 H 2.484529 2.031861 1.008082 2.048223 3.334103 16 O 2.395113 1.215753 2.289856 2.947008 2.904132 17 H 1.090716 2.124925 3.224579 4.531014 5.117006 18 H 1.090377 2.132492 3.050271 4.345325 5.002076 19 H 1.090292 2.194807 2.548900 3.946314 4.949475 6 7 8 9 10 6 C 0.000000 7 C 1.391061 0.000000 8 C 2.381126 1.386530 0.000000 9 C 2.766499 2.418595 1.383443 0.000000 10 H 3.849695 3.394638 2.141322 1.083254 0.000000 11 Br 4.161265 2.868968 1.919314 2.855864 2.944865 12 H 2.158104 1.080953 2.151472 3.398022 4.285209 13 H 1.083400 2.139165 3.363704 3.849899 4.933092 14 H 2.154420 3.408129 3.854000 3.394156 4.293525 15 H 4.451899 4.690782 3.867847 2.487954 2.253300 16 O 4.251644 5.304778 5.303126 4.318633 4.810449 17 H 6.496833 7.277652 6.857430 5.577895 5.573301 18 H 6.355966 7.073673 6.606346 5.324959 5.286286 19 H 6.254443 6.730645 6.014933 4.641752 4.351559 11 12 13 14 15 11 Br 0.000000 12 H 2.981407 0.000000 13 H 5.008128 2.477056 0.000000 14 H 5.773218 4.303541 2.472528 0.000000 15 H 5.147373 5.750053 5.415015 3.708396 0.000000 16 O 7.117949 6.312083 4.691763 2.219946 3.146291 17 H 8.381767 8.346664 7.121195 4.711962 3.369692 18 H 8.084016 8.138555 7.019486 4.682495 3.101179 19 H 7.284538 7.807387 7.082372 4.906675 2.166718 16 17 18 19 16 O 0.000000 17 H 2.617736 0.000000 18 H 2.791810 1.761899 0.000000 19 H 3.287508 1.775908 1.781128 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 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 4.476026 -1.527298 0.061695 2 6 0 3.529731 -0.344832 -0.023148 3 7 0 2.195062 -0.689466 -0.014189 4 6 0 1.060255 0.144676 -0.004586 5 6 0 1.125855 1.541566 0.015870 6 6 0 -0.054136 2.274716 0.032330 7 6 0 -1.301505 1.659000 0.028389 8 6 0 -1.343867 0.273319 0.004693 9 6 0 -0.188962 -0.488126 -0.012873 10 1 0 -0.253586 -1.569194 -0.036427 11 35 0 -3.041693 -0.621687 -0.006124 12 1 0 -2.211953 2.241495 0.043961 13 1 0 -0.000109 3.356626 0.049888 14 1 0 2.086294 2.030375 0.012814 15 1 0 1.996251 -1.676901 0.026749 16 8 0 3.932248 0.800863 -0.081618 17 1 0 5.281473 -1.367539 -0.656215 18 1 0 4.918088 -1.549272 1.058199 19 1 0 3.999017 -2.485324 -0.146596 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0959094 0.3193235 0.2776474 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 793.3557865703 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 371 RedAO= T EigKep= 1.72D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163644/Gau-439157.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.001099 -0.000208 -0.000048 Ang= 0.13 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3013.94058763 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0015 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 -0.002202593 -0.003152275 0.000809599 2 6 0.001341845 -0.000451640 0.000676434 3 7 0.000312466 0.000738480 0.000676120 4 6 -0.000301679 -0.000366282 0.000275240 5 6 0.000006857 -0.000325264 -0.000507799 6 6 0.000449895 0.000099075 0.000287261 7 6 -0.000534508 0.000151827 0.000151181 8 6 0.000145420 -0.000048698 -0.000376937 9 6 0.000283820 -0.000085632 0.000070714 10 1 -0.000015888 0.000176578 0.000021928 11 35 -0.000069535 0.000017883 0.000009343 12 1 0.000037701 -0.000096904 -0.000032755 13 1 -0.000047415 -0.000056611 -0.000018102 14 1 -0.000019743 0.000173473 0.000022038 15 1 -0.000175975 -0.000025828 0.000124469 16 8 -0.000194099 0.000556905 -0.000488360 17 1 0.000266390 0.000805346 -0.000276787 18 1 0.000339512 0.000904218 -0.000805325 19 1 0.000377529 0.000985348 -0.000618263 ------------------------------------------------------------------- Cartesian Forces: Max 0.003152275 RMS 0.000664222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001625187 RMS 0.000366868 Search for a local minimum. Step number 8 out of a maximum of 97 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 DE= -6.57D-06 DEPred=-7.50D-06 R= 8.76D-01 TightC=F SS= 1.41D+00 RLast= 3.20D-01 DXNew= 1.7521D+00 9.6083D-01 Trust test= 8.76D-01 RLast= 3.20D-01 DXMaxT set to 1.04D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00015 0.01598 0.01803 0.01946 0.02112 Eigenvalues --- 0.02163 0.02191 0.02210 0.02218 0.02236 Eigenvalues --- 0.02260 0.02285 0.02505 0.04043 0.07692 Eigenvalues --- 0.09120 0.15995 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16364 0.16700 0.17331 0.17720 Eigenvalues --- 0.22001 0.22767 0.23505 0.23565 0.25000 Eigenvalues --- 0.25062 0.27457 0.28428 0.30664 0.31080 Eigenvalues --- 0.32178 0.35576 0.35623 0.35887 0.36327 Eigenvalues --- 0.42233 0.42617 0.43847 0.45720 0.46148 Eigenvalues --- 0.46667 0.47357 0.47996 0.49184 0.62356 Eigenvalues --- 0.97594 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-3.96216913D-05. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=T Rises=F RFO-DIIS coefs: -0.89200 3.00000 -1.10800 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01144476 RMS(Int)= 0.00015633 Iteration 2 RMS(Cart)= 0.00016528 RMS(Int)= 0.00001372 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86647 0.00089 -0.00025 0.00067 0.00042 2.86689 R2 2.06116 -0.00062 -0.00029 0.00036 0.00007 2.06122 R3 2.06051 0.00097 -0.00025 0.00088 0.00064 2.06115 R4 2.06035 0.00036 0.00004 -0.00001 0.00003 2.06038 R5 2.60494 0.00034 -0.00010 0.00040 0.00030 2.60524 R6 2.29744 -0.00010 -0.00005 0.00012 0.00006 2.29750 R7 2.66155 -0.00012 -0.00024 0.00063 0.00039 2.66194 R8 1.90500 -0.00021 0.00019 -0.00045 -0.00026 1.90474 R9 2.64293 -0.00028 -0.00002 0.00010 0.00008 2.64301 R10 2.64633 0.00014 -0.00000 0.00004 0.00004 2.64637 R11 2.62540 0.00021 -0.00007 0.00022 0.00015 2.62555 R12 2.03651 0.00002 0.00009 -0.00027 -0.00018 2.03633 R13 2.62872 -0.00032 0.00010 -0.00028 -0.00019 2.62854 R14 2.04733 0.00001 -0.00000 0.00001 0.00001 2.04734 R15 2.62016 0.00028 -0.00003 0.00010 0.00006 2.62023 R16 2.04270 -0.00002 0.00000 -0.00000 -0.00000 2.04270 R17 2.61433 -0.00019 0.00003 -0.00010 -0.00007 2.61425 R18 3.62698 -0.00007 0.00007 -0.00016 -0.00009 3.62689 R19 2.04705 -0.00004 0.00002 -0.00005 -0.00003 2.04703 A1 1.88566 0.00081 -0.00091 0.00240 0.00145 1.88711 A2 1.89626 0.00029 0.00178 -0.00356 -0.00181 1.89445 A3 1.98379 0.00049 -0.00284 0.00613 0.00329 1.98708 A4 1.88084 -0.00043 0.00191 -0.00387 -0.00205 1.87879 A5 1.90291 -0.00007 -0.00003 0.00053 0.00048 1.90339 A6 1.91162 -0.00112 0.00047 -0.00210 -0.00161 1.91001 A7 1.99189 0.00163 -0.00207 0.00467 0.00260 1.99449 A8 2.13030 -0.00142 0.00234 -0.00547 -0.00313 2.12717 A9 2.16094 -0.00021 -0.00028 0.00082 0.00054 2.16148 A10 2.25505 -0.00015 -0.00029 0.00119 0.00088 2.25593 A11 2.02206 0.00005 0.00008 -0.00037 -0.00031 2.02175 A12 2.00528 0.00011 0.00023 -0.00070 -0.00049 2.00478 A13 2.15777 -0.00016 -0.00043 0.00134 0.00090 2.15867 A14 2.03878 0.00003 0.00041 -0.00120 -0.00078 2.03800 A15 2.08663 0.00012 0.00002 -0.00014 -0.00012 2.08651 A16 2.07992 -0.00003 0.00001 0.00001 0.00002 2.07993 A17 2.08839 0.00005 -0.00006 0.00019 0.00012 2.08851 A18 2.11486 -0.00002 0.00006 -0.00019 -0.00014 2.11472 A19 2.12704 -0.00001 -0.00001 0.00003 0.00003 2.12706 A20 2.07696 -0.00004 0.00001 -0.00005 -0.00004 2.07692 A21 2.07919 0.00005 -0.00000 0.00001 0.00001 2.07920 A22 2.05986 0.00002 -0.00001 -0.00001 -0.00002 2.05984 A23 2.11379 0.00004 -0.00004 0.00013 0.00010 2.11389 A24 2.10954 -0.00006 0.00004 -0.00012 -0.00008 2.10946 A25 2.12324 0.00001 0.00000 0.00002 0.00002 2.12326 A26 2.08651 -0.00005 0.00002 -0.00007 -0.00005 2.08645 A27 2.07343 0.00004 -0.00002 0.00005 0.00004 2.07347 A28 2.08967 -0.00011 -0.00002 0.00009 0.00008 2.08975 A29 2.09938 0.00006 0.00001 -0.00008 -0.00006 2.09932 A30 2.09412 0.00005 0.00000 -0.00002 -0.00001 2.09411 D1 2.38210 0.00031 0.04243 -0.07349 -0.03109 2.35101 D2 -0.76997 0.00016 0.04030 -0.07046 -0.03019 -0.80015 D3 -1.86513 0.00039 0.04494 -0.07867 -0.03370 -1.89883 D4 1.26599 0.00025 0.04281 -0.07564 -0.03279 1.23320 D5 0.26786 -0.00050 0.04497 -0.07983 -0.03487 0.23299 D6 -2.88421 -0.00064 0.04284 -0.07679 -0.03397 -2.91818 D7 3.07385 0.00036 -0.00525 0.01083 0.00558 3.07943 D8 -0.02225 0.00014 -0.00392 0.00730 0.00339 -0.01887 D9 -0.05706 0.00051 -0.00309 0.00777 0.00468 -0.05238 D10 3.13002 0.00029 -0.00176 0.00425 0.00249 3.13251 D11 -0.01586 0.00003 0.00265 -0.00408 -0.00144 -0.01729 D12 3.12869 0.00002 0.00240 -0.00368 -0.00129 3.12740 D13 3.08061 0.00025 0.00132 -0.00058 0.00074 3.08135 D14 -0.05803 0.00024 0.00107 -0.00018 0.00089 -0.05714 D15 -3.13465 -0.00004 -0.00027 0.00028 0.00001 -3.13464 D16 0.01313 -0.00009 -0.00017 -0.00015 -0.00032 0.01281 D17 0.00391 -0.00003 -0.00001 -0.00014 -0.00015 0.00377 D18 -3.13149 -0.00008 0.00009 -0.00056 -0.00048 -3.13197 D19 3.13422 0.00004 0.00031 -0.00036 -0.00005 3.13417 D20 -0.01109 0.00010 -0.00002 0.00056 0.00055 -0.01055 D21 -0.00454 0.00003 0.00007 0.00002 0.00009 -0.00445 D22 3.13333 0.00009 -0.00026 0.00094 0.00069 3.13401 D23 -0.00057 0.00000 0.00002 -0.00003 -0.00001 -0.00057 D24 3.13977 0.00003 -0.00015 0.00042 0.00027 3.14004 D25 3.13474 0.00005 -0.00007 0.00040 0.00033 3.13507 D26 -0.00811 0.00008 -0.00025 0.00085 0.00060 -0.00750 D27 -0.00214 0.00003 -0.00010 0.00031 0.00021 -0.00193 D28 3.13877 0.00005 -0.00024 0.00066 0.00042 3.13919 D29 3.14071 -0.00001 0.00008 -0.00014 -0.00007 3.14065 D30 -0.00156 0.00002 -0.00006 0.00021 0.00014 -0.00142 D31 0.00151 -0.00003 0.00016 -0.00043 -0.00026 0.00124 D32 -3.13892 -0.00003 0.00016 -0.00048 -0.00032 -3.13924 D33 -3.13941 -0.00005 0.00030 -0.00077 -0.00047 -3.13988 D34 0.00336 -0.00006 0.00030 -0.00083 -0.00053 0.00283 D35 0.00182 -0.00000 -0.00015 0.00027 0.00012 0.00193 D36 -3.13606 -0.00006 0.00017 -0.00065 -0.00048 -3.13654 D37 -3.14094 0.00001 -0.00015 0.00032 0.00017 -3.14076 D38 0.00437 -0.00005 0.00018 -0.00060 -0.00042 0.00395 Item Value Threshold Converged? Maximum Force 0.001625 0.000450 NO RMS Force 0.000367 0.000300 NO Maximum Displacement 0.058170 0.001800 NO RMS Displacement 0.011449 0.001200 NO Predicted change in Energy=-1.512833D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002604 0.030564 -0.003001 2 6 0 0.014699 0.001638 1.513766 3 7 0 1.275882 -0.016945 2.070275 4 6 0 1.652082 0.022638 3.427170 5 6 0 0.739085 0.111512 4.482950 6 6 0 1.214561 0.152551 5.787795 7 6 0 2.574651 0.107084 6.075658 8 6 0 3.462380 0.015981 5.014433 9 6 0 3.024115 -0.027830 3.703018 10 1 0 3.741342 -0.103806 2.894798 11 35 0 5.348672 -0.053568 5.361771 12 1 0 2.931274 0.142042 7.095490 13 1 0 0.504930 0.222872 6.603419 14 1 0 -0.317467 0.141465 4.273231 15 1 0 2.043930 -0.026519 1.417617 16 8 0 -1.012436 0.005663 2.164239 17 1 0 -0.733940 -0.695113 -0.350331 18 1 0 -0.327096 1.017989 -0.328498 19 1 0 0.967830 -0.197223 -0.456016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517091 0.000000 3 N 2.433510 1.378633 0.000000 4 C 3.806168 2.518447 1.408637 0.000000 5 C 4.546726 3.058245 2.475006 1.398619 0.000000 6 C 5.917520 4.441820 3.721887 2.404340 1.389381 7 C 6.600863 5.232145 4.212515 2.805843 2.430235 8 C 6.094663 4.913388 3.667414 2.407619 2.776317 9 C 4.781999 3.721596 2.392130 1.400397 2.418485 10 H 4.732173 3.975706 2.601130 2.159726 3.403254 11 Br 7.574187 6.577344 5.236688 4.172921 4.695516 12 H 7.679721 6.299346 5.293240 3.886793 3.410570 13 H 6.628281 5.117991 4.604484 3.382988 2.136262 14 H 4.289627 2.782900 2.723392 2.146872 1.077581 15 H 2.487656 2.031703 1.007945 2.047990 3.334358 16 O 2.393294 1.215787 2.290357 2.948718 2.907826 17 H 1.090752 2.126213 3.218482 4.525238 5.116742 18 H 1.090714 2.131602 3.065083 4.360379 5.010836 19 H 1.090308 2.197281 2.551380 3.949136 4.953890 6 7 8 9 10 6 C 0.000000 7 C 1.390963 0.000000 8 C 2.381056 1.386564 0.000000 9 C 2.766463 2.418603 1.383404 0.000000 10 H 3.849646 3.394631 2.141267 1.083240 0.000000 11 Br 4.161112 2.868908 1.919265 2.855817 2.944824 12 H 2.158073 1.080952 2.151455 3.397991 4.285145 13 H 1.083404 2.139085 3.363657 3.849866 4.933047 14 H 2.154330 3.407973 3.853877 3.394108 4.293503 15 H 4.451783 4.690082 3.866639 2.486729 2.251498 16 O 4.255731 5.308171 5.305440 4.320035 4.810832 17 H 6.495520 7.272114 6.848025 5.567574 5.559555 18 H 6.366688 7.089647 6.626542 5.345790 5.310391 19 H 6.258465 6.733294 6.016149 4.642689 4.350753 11 12 13 14 15 11 Br 0.000000 12 H 2.981251 0.000000 13 H 5.007988 2.477057 0.000000 14 H 5.773048 4.303425 2.472396 0.000000 15 H 5.145716 5.749264 5.415095 3.709305 0.000000 16 O 7.119790 6.315748 4.696371 2.224695 3.146403 17 H 8.368862 8.341155 7.122649 4.717058 3.359944 18 H 8.108127 8.154744 7.026802 4.684473 3.124369 19 H 7.284165 7.809959 7.087057 4.912481 2.167402 16 17 18 19 16 O 0.000000 17 H 2.625206 0.000000 18 H 2.776370 1.760885 0.000000 19 H 3.290646 1.776256 1.780403 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 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 4.478047 -1.527052 0.057299 2 6 0 3.529821 -0.345460 -0.021912 3 7 0 2.194602 -0.688560 -0.011848 4 6 0 1.059869 0.146047 -0.003643 5 6 0 1.124609 1.543035 0.015567 6 6 0 -0.055893 2.275542 0.030689 7 6 0 -1.302825 1.659164 0.026602 8 6 0 -1.344366 0.273400 0.004401 9 6 0 -0.189053 -0.487386 -0.011874 10 1 0 -0.253067 -1.568510 -0.033825 11 35 0 -3.041666 -0.622503 -0.006012 12 1 0 -2.213667 2.241077 0.040738 13 1 0 -0.002478 3.357505 0.047028 14 1 0 2.084610 2.032497 0.012916 15 1 0 1.994995 -1.675689 0.029216 16 8 0 3.934258 0.799706 -0.078153 17 1 0 5.265209 -1.380642 -0.683431 18 1 0 4.947061 -1.530031 1.042020 19 1 0 3.998115 -2.490069 -0.118870 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0949454 0.3192164 0.2775419 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 793.2632042842 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 371 RedAO= T EigKep= 1.73D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163644/Gau-439157.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000223 -0.000050 -0.000094 Ang= 0.03 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) = -3013.94060807 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0015 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 -0.001838699 -0.002493300 0.000651886 2 6 0.001062768 -0.000478922 0.000585535 3 7 0.000037500 0.000716311 0.000539381 4 6 -0.000305326 -0.000324207 0.000201245 5 6 0.000067340 -0.000321944 -0.000613925 6 6 0.000366474 0.000065254 0.000240427 7 6 -0.000473060 0.000137018 0.000136541 8 6 0.000145116 -0.000052845 -0.000354722 9 6 0.000278458 -0.000047362 0.000099921 10 1 -0.000007009 0.000154764 0.000020838 11 35 -0.000055665 0.000013043 0.000009317 12 1 0.000029827 -0.000080032 -0.000031174 13 1 -0.000049111 -0.000047111 -0.000025340 14 1 -0.000122959 0.000169128 -0.000032213 15 1 -0.000100116 -0.000065042 0.000025897 16 8 -0.000024896 0.000492061 -0.000159331 17 1 0.000271086 0.000646608 -0.000149402 18 1 0.000351682 0.000697413 -0.000677440 19 1 0.000366591 0.000819164 -0.000467440 ------------------------------------------------------------------- Cartesian Forces: Max 0.002493300 RMS 0.000544934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001169959 RMS 0.000301065 Search for a local minimum. Step number 9 out of a maximum of 97 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 DE= -2.04D-05 DEPred=-1.51D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 8.11D-02 DXNew= 1.7521D+00 2.4337D-01 Trust test= 1.35D+00 RLast= 8.11D-02 DXMaxT set to 1.04D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00015 0.01540 0.01778 0.01946 0.02093 Eigenvalues --- 0.02140 0.02163 0.02193 0.02211 0.02218 Eigenvalues --- 0.02237 0.02260 0.02285 0.04040 0.07490 Eigenvalues --- 0.08153 0.15878 0.15999 0.16000 0.16000 Eigenvalues --- 0.16013 0.16024 0.16588 0.17025 0.17347 Eigenvalues --- 0.22001 0.22971 0.23503 0.23581 0.24831 Eigenvalues --- 0.25000 0.26335 0.30447 0.30648 0.32167 Eigenvalues --- 0.32839 0.35576 0.35622 0.35841 0.35917 Eigenvalues --- 0.38468 0.42314 0.43260 0.45904 0.46280 Eigenvalues --- 0.46684 0.47432 0.47846 0.48952 0.55497 Eigenvalues --- 0.97498 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-7.64245073D-05. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 2.59636 -2.00000 0.62976 -0.22612 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03472231 RMS(Int)= 0.00132515 Iteration 2 RMS(Cart)= 0.00148436 RMS(Int)= 0.00001431 Iteration 3 RMS(Cart)= 0.00000267 RMS(Int)= 0.00001418 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86689 0.00064 0.00062 0.00029 0.00091 2.86780 R2 2.06122 -0.00057 0.00002 -0.00082 -0.00080 2.06043 R3 2.06115 0.00073 0.00098 0.00102 0.00199 2.06315 R4 2.06038 0.00035 0.00007 0.00060 0.00067 2.06105 R5 2.60524 -0.00009 0.00046 -0.00121 -0.00075 2.60449 R6 2.29750 -0.00006 0.00009 0.00018 0.00027 2.29777 R7 2.66194 -0.00038 0.00057 -0.00077 -0.00020 2.66174 R8 1.90474 -0.00009 -0.00037 -0.00008 -0.00045 1.90429 R9 2.64301 -0.00042 0.00011 -0.00092 -0.00080 2.64220 R10 2.64637 0.00014 0.00007 0.00026 0.00033 2.64670 R11 2.62555 0.00015 0.00023 0.00023 0.00045 2.62600 R12 2.03633 0.00013 -0.00027 0.00039 0.00012 2.03646 R13 2.62854 -0.00025 -0.00028 -0.00037 -0.00065 2.62789 R14 2.04734 0.00001 0.00001 0.00001 0.00002 2.04736 R15 2.62023 0.00029 0.00010 0.00053 0.00063 2.62086 R16 2.04270 -0.00002 -0.00000 -0.00004 -0.00004 2.04266 R17 2.61425 -0.00018 -0.00011 -0.00029 -0.00040 2.61385 R18 3.62689 -0.00005 -0.00013 -0.00020 -0.00033 3.62655 R19 2.04703 -0.00003 -0.00004 -0.00006 -0.00010 2.04693 A1 1.88711 0.00060 0.00213 0.00273 0.00481 1.89192 A2 1.89445 0.00033 -0.00242 -0.00199 -0.00441 1.89004 A3 1.98708 0.00028 0.00453 0.00442 0.00892 1.99600 A4 1.87879 -0.00028 -0.00280 -0.00196 -0.00477 1.87402 A5 1.90339 -0.00000 0.00079 0.00186 0.00257 1.90596 A6 1.91001 -0.00093 -0.00254 -0.00531 -0.00784 1.90217 A7 1.99449 0.00117 0.00367 0.00378 0.00744 2.00194 A8 2.12717 -0.00076 -0.00447 -0.00276 -0.00723 2.11994 A9 2.16148 -0.00041 0.00081 -0.00100 -0.00019 2.16130 A10 2.25593 -0.00059 0.00136 -0.00321 -0.00188 2.25405 A11 2.02175 0.00025 -0.00049 0.00147 0.00095 2.02270 A12 2.00478 0.00035 -0.00074 0.00211 0.00133 2.00612 A13 2.15867 -0.00055 0.00135 -0.00221 -0.00085 2.15782 A14 2.03800 0.00033 -0.00117 0.00132 0.00016 2.03815 A15 2.08651 0.00022 -0.00019 0.00089 0.00070 2.08721 A16 2.07993 -0.00005 0.00003 -0.00031 -0.00028 2.07965 A17 2.08851 0.00003 0.00019 0.00004 0.00023 2.08874 A18 2.11472 0.00002 -0.00021 0.00028 0.00007 2.11479 A19 2.12706 -0.00003 0.00005 -0.00014 -0.00009 2.12697 A20 2.07692 -0.00004 -0.00006 -0.00024 -0.00030 2.07662 A21 2.07920 0.00007 0.00001 0.00038 0.00039 2.07959 A22 2.05984 0.00004 -0.00004 0.00026 0.00023 2.06006 A23 2.11389 0.00003 0.00015 0.00010 0.00026 2.11415 A24 2.10946 -0.00006 -0.00012 -0.00037 -0.00048 2.10898 A25 2.12326 -0.00002 0.00003 -0.00008 -0.00005 2.12322 A26 2.08645 -0.00003 -0.00008 -0.00010 -0.00018 2.08628 A27 2.07347 0.00004 0.00005 0.00017 0.00022 2.07369 A28 2.08975 -0.00016 0.00012 -0.00062 -0.00050 2.08925 A29 2.09932 0.00009 -0.00010 0.00036 0.00026 2.09958 A30 2.09411 0.00007 -0.00002 0.00026 0.00024 2.09435 D1 2.35101 0.00020 -0.03874 -0.05627 -0.09498 2.25602 D2 -0.80015 0.00008 -0.03778 -0.05381 -0.09157 -0.89172 D3 -1.89883 0.00036 -0.04223 -0.05819 -0.10040 -1.99922 D4 1.23320 0.00024 -0.04127 -0.05572 -0.09698 1.13622 D5 0.23299 -0.00040 -0.04420 -0.06349 -0.10772 0.12526 D6 -2.91818 -0.00053 -0.04324 -0.06102 -0.10431 -3.02248 D7 3.07943 0.00034 0.00787 0.01921 0.02709 3.10652 D8 -0.01887 0.00012 0.00456 0.00799 0.01255 -0.00631 D9 -0.05238 0.00047 0.00693 0.01670 0.02362 -0.02875 D10 3.13251 0.00025 0.00361 0.00548 0.00909 -3.14159 D11 -0.01729 0.00004 -0.00159 -0.00005 -0.00164 -0.01893 D12 3.12740 0.00002 -0.00142 -0.00111 -0.00253 3.12487 D13 3.08135 0.00025 0.00171 0.01107 0.01278 3.09413 D14 -0.05714 0.00023 0.00188 0.01001 0.01189 -0.04526 D15 -3.13464 -0.00005 -0.00007 -0.00224 -0.00231 -3.13695 D16 0.01281 -0.00009 -0.00060 -0.00379 -0.00439 0.00842 D17 0.00377 -0.00003 -0.00025 -0.00114 -0.00139 0.00238 D18 -3.13197 -0.00007 -0.00077 -0.00270 -0.00348 -3.13544 D19 3.13417 0.00004 0.00002 0.00201 0.00203 3.13620 D20 -0.01055 0.00009 0.00091 0.00329 0.00421 -0.00634 D21 -0.00445 0.00003 0.00018 0.00099 0.00118 -0.00327 D22 3.13401 0.00008 0.00107 0.00228 0.00335 3.13737 D23 -0.00057 0.00000 -0.00001 0.00044 0.00044 -0.00014 D24 3.14004 0.00003 0.00040 0.00074 0.00114 3.14118 D25 3.13507 0.00005 0.00053 0.00202 0.00255 3.13763 D26 -0.00750 0.00007 0.00094 0.00232 0.00326 -0.00424 D27 -0.00193 0.00002 0.00032 0.00041 0.00073 -0.00120 D28 3.13919 0.00004 0.00062 0.00096 0.00158 3.14077 D29 3.14065 -0.00000 -0.00009 0.00011 0.00002 3.14067 D30 -0.00142 0.00002 0.00022 0.00066 0.00087 -0.00055 D31 0.00124 -0.00002 -0.00039 -0.00057 -0.00096 0.00028 D32 -3.13924 -0.00003 -0.00049 -0.00073 -0.00122 -3.14046 D33 -3.13988 -0.00004 -0.00069 -0.00112 -0.00181 3.14150 D34 0.00283 -0.00005 -0.00079 -0.00127 -0.00206 0.00076 D35 0.00193 -0.00000 0.00014 -0.00013 0.00001 0.00195 D36 -3.13654 -0.00005 -0.00075 -0.00141 -0.00216 -3.13870 D37 -3.14076 0.00000 0.00024 0.00003 0.00027 -3.14049 D38 0.00395 -0.00005 -0.00064 -0.00126 -0.00190 0.00205 Item Value Threshold Converged? Maximum Force 0.001170 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.171981 0.001800 NO RMS Displacement 0.034783 0.001200 NO Predicted change in Energy=-4.023482D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002658 0.019767 -0.003737 2 6 0 0.021519 0.023044 1.513640 3 7 0 1.282355 -0.002987 2.069655 4 6 0 1.656416 0.030593 3.427192 5 6 0 0.741525 0.121998 4.480551 6 6 0 1.214188 0.153854 5.786929 7 6 0 2.572894 0.097216 6.077661 8 6 0 3.462922 0.005167 5.018008 9 6 0 3.027715 -0.029954 3.705537 10 1 0 3.746333 -0.104872 2.898523 11 35 0 5.347633 -0.077554 5.370036 12 1 0 2.927549 0.123616 7.098414 13 1 0 0.502817 0.225105 6.600970 14 1 0 -0.314209 0.162924 4.268246 15 1 0 2.050381 -0.027049 1.417711 16 8 0 -1.004990 0.053386 2.164669 17 1 0 -0.680066 -0.767583 -0.335431 18 1 0 -0.418105 0.971101 -0.341864 19 1 0 0.972876 -0.126775 -0.468930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517573 0.000000 3 N 2.439412 1.378237 0.000000 4 C 3.811026 2.516869 1.408530 0.000000 5 C 4.546768 3.054630 2.473972 1.398194 0.000000 6 C 5.918657 4.438532 3.721205 2.403979 1.389621 7 C 6.604762 5.229274 4.211846 2.805237 2.430080 8 C 6.101506 4.911636 3.667113 2.407240 2.776420 9 C 4.790026 3.720811 2.392304 1.400572 2.418760 10 H 4.742740 3.975991 2.601652 2.159999 3.403404 11 Br 7.583701 6.576428 5.236847 4.172700 4.695448 12 H 7.683583 6.296414 5.292552 3.886168 3.410558 13 H 6.627204 5.114040 4.603534 3.382527 2.136302 14 H 4.285721 2.778514 2.722195 2.146683 1.077647 15 H 2.497534 2.031745 1.007707 2.048547 3.334113 16 O 2.389097 1.215928 2.290011 2.945770 2.901436 17 H 1.090331 2.129877 3.196896 4.500396 5.099604 18 H 1.091770 2.129548 3.107384 4.403859 5.032038 19 H 1.090663 2.204111 2.560374 3.958757 4.961126 6 7 8 9 10 6 C 0.000000 7 C 1.390617 0.000000 8 C 2.381208 1.386898 0.000000 9 C 2.766741 2.418679 1.383192 0.000000 10 H 3.849881 3.394807 2.141179 1.083188 0.000000 11 Br 4.160855 2.868877 1.919089 2.855669 2.945044 12 H 2.157896 1.080932 2.151451 3.397828 4.285055 13 H 1.083416 2.139025 3.363980 3.850156 4.933295 14 H 2.154641 3.407883 3.854056 3.394452 4.293700 15 H 4.452191 4.690799 3.867615 2.487838 2.252802 16 O 4.249189 5.302328 5.301518 4.317861 4.810266 17 H 6.474607 7.242747 6.813281 5.533639 5.521835 18 H 6.394871 7.135829 6.687572 5.408996 5.385199 19 H 6.266797 6.743002 6.026958 4.653805 4.362600 11 12 13 14 15 11 Br 0.000000 12 H 2.980699 0.000000 13 H 5.007898 2.477312 0.000000 14 H 5.773061 4.303532 2.472448 0.000000 15 H 5.147359 5.750001 5.415229 3.708493 0.000000 16 O 7.116694 6.309646 4.688681 2.216802 3.146379 17 H 8.328365 8.310907 7.106216 4.711002 3.328248 18 H 8.183472 8.201790 7.043263 4.681566 3.191524 19 H 7.296194 7.819727 7.094241 4.917454 2.174942 16 17 18 19 16 O 0.000000 17 H 2.651427 0.000000 18 H 2.733010 1.758319 0.000000 19 H 3.298523 1.777829 1.776600 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 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 4.487098 -1.520956 0.033751 2 6 0 3.527668 -0.346167 -0.015150 3 7 0 2.193399 -0.691277 -0.002389 4 6 0 1.058961 0.143587 0.000747 5 6 0 1.125218 1.540158 0.012719 6 6 0 -0.054899 2.273854 0.020488 7 6 0 -1.301973 1.658545 0.016534 8 6 0 -1.344831 0.272375 0.002992 9 6 0 -0.190372 -0.489441 -0.006092 10 1 0 -0.255085 -1.570612 -0.019327 11 35 0 -3.042983 -0.621561 -0.004842 12 1 0 -2.212542 2.240979 0.023433 13 1 0 -0.000282 3.355849 0.030151 14 1 0 2.085739 2.028749 0.012236 15 1 0 1.994544 -1.678570 0.031984 16 8 0 3.929989 0.800575 -0.055168 17 1 0 5.212756 -1.406420 -0.771932 18 1 0 5.036454 -1.475706 0.976153 19 1 0 4.007899 -2.497025 -0.051118 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1003870 0.3189987 0.2774382 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 793.2759899799 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 371 RedAO= T EigKep= 1.70D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163644/Gau-439157.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000541 -0.000168 -0.000119 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) = -3013.94065230 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0015 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 -0.000727895 0.000039044 0.000022207 2 6 0.000239963 -0.000471666 0.000064460 3 7 -0.000262611 0.000505843 -0.000015977 4 6 -0.000112069 -0.000170221 -0.000007590 5 6 -0.000006435 -0.000188065 -0.000177118 6 6 0.000164631 -0.000006244 0.000107041 7 6 -0.000177776 0.000042082 0.000069340 8 6 0.000038009 -0.000039148 -0.000149144 9 6 0.000121198 0.000078125 0.000078385 10 1 -0.000003383 0.000061855 -0.000003335 11 35 -0.000003064 -0.000000198 0.000011784 12 1 0.000020501 -0.000016285 -0.000008304 13 1 -0.000018129 -0.000011458 -0.000011464 14 1 -0.000002077 0.000097001 0.000002020 15 1 0.000047242 -0.000186278 -0.000136801 16 8 -0.000039232 0.000206935 0.000153434 17 1 0.000174298 -0.000046435 0.000057252 18 1 0.000277589 0.000013235 -0.000185457 19 1 0.000269240 0.000091877 0.000129267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727895 RMS 0.000175812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000470359 RMS 0.000121607 Search for a local minimum. Step number 10 out of a maximum of 97 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 8 9 10 DE= -4.42D-05 DEPred=-4.02D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 1.7521D+00 7.4503D-01 Trust test= 1.10D+00 RLast= 2.48D-01 DXMaxT set to 1.04D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00018 0.01196 0.01699 0.01938 0.01989 Eigenvalues --- 0.02127 0.02165 0.02193 0.02211 0.02218 Eigenvalues --- 0.02237 0.02260 0.02285 0.04127 0.07003 Eigenvalues --- 0.08333 0.15851 0.16000 0.16000 0.16001 Eigenvalues --- 0.16015 0.16075 0.16345 0.17300 0.17386 Eigenvalues --- 0.22001 0.23080 0.23505 0.23642 0.24959 Eigenvalues --- 0.25011 0.28016 0.30284 0.30718 0.32177 Eigenvalues --- 0.33599 0.35576 0.35623 0.35884 0.36183 Eigenvalues --- 0.39030 0.42326 0.43278 0.45911 0.46370 Eigenvalues --- 0.46692 0.47349 0.47932 0.49344 0.55821 Eigenvalues --- 0.97594 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.84896793D-05. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.02433 1.28386 -1.86637 0.55818 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01324611 RMS(Int)= 0.00018177 Iteration 2 RMS(Cart)= 0.00018972 RMS(Int)= 0.00000760 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86780 -0.00002 0.00073 -0.00039 0.00034 2.86814 R2 2.06043 -0.00009 -0.00073 -0.00009 -0.00082 2.05961 R3 2.06315 -0.00004 0.00127 -0.00068 0.00059 2.06374 R4 2.06105 0.00017 0.00046 0.00027 0.00073 2.06178 R5 2.60449 -0.00028 0.00052 -0.00075 -0.00023 2.60426 R6 2.29777 0.00012 0.00003 0.00005 0.00008 2.29785 R7 2.66174 -0.00008 0.00036 -0.00053 -0.00017 2.66156 R8 1.90429 0.00013 -0.00018 0.00035 0.00018 1.90446 R9 2.64220 -0.00010 0.00003 -0.00025 -0.00022 2.64198 R10 2.64670 0.00009 0.00016 0.00006 0.00022 2.64692 R11 2.62600 0.00010 0.00029 -0.00005 0.00024 2.62624 R12 2.03646 0.00001 -0.00024 0.00023 -0.00002 2.03644 R13 2.62789 -0.00010 -0.00035 0.00007 -0.00028 2.62761 R14 2.04736 0.00000 0.00002 -0.00000 0.00001 2.04737 R15 2.62086 0.00009 0.00017 0.00007 0.00024 2.62110 R16 2.04266 -0.00000 -0.00001 -0.00000 -0.00001 2.04265 R17 2.61385 -0.00007 -0.00017 -0.00001 -0.00018 2.61367 R18 3.62655 -0.00000 -0.00012 0.00007 -0.00005 3.62650 R19 2.04693 -0.00000 -0.00004 0.00002 -0.00002 2.04691 A1 1.89192 0.00004 0.00235 -0.00082 0.00152 1.89344 A2 1.89004 0.00039 0.00089 0.00128 0.00217 1.89221 A3 1.99600 -0.00047 0.00025 -0.00314 -0.00290 1.99310 A4 1.87402 0.00009 -0.00029 0.00217 0.00189 1.87591 A5 1.90596 0.00012 0.00133 -0.00026 0.00105 1.90701 A6 1.90217 -0.00013 -0.00451 0.00110 -0.00342 1.89875 A7 2.00194 -0.00046 0.00188 -0.00295 -0.00107 2.00087 A8 2.11994 0.00035 -0.00266 0.00341 0.00075 2.12069 A9 2.16130 0.00011 0.00077 -0.00047 0.00030 2.16160 A10 2.25405 0.00009 0.00156 -0.00098 0.00055 2.25459 A11 2.02270 -0.00012 -0.00070 0.00016 -0.00058 2.02213 A12 2.00612 0.00003 -0.00066 0.00089 0.00020 2.00632 A13 2.15782 -0.00004 0.00119 -0.00121 -0.00002 2.15780 A14 2.03815 0.00002 -0.00100 0.00096 -0.00004 2.03812 A15 2.08721 0.00002 -0.00019 0.00025 0.00005 2.08727 A16 2.07965 -0.00001 0.00004 -0.00008 -0.00004 2.07960 A17 2.08874 0.00001 0.00023 -0.00012 0.00011 2.08885 A18 2.11479 -0.00000 -0.00027 0.00020 -0.00007 2.11472 A19 2.12697 0.00001 0.00007 -0.00003 0.00004 2.12702 A20 2.07662 -0.00003 -0.00014 -0.00004 -0.00018 2.07644 A21 2.07959 0.00002 0.00007 0.00007 0.00013 2.07973 A22 2.06006 -0.00000 -0.00007 0.00005 -0.00002 2.06004 A23 2.11415 0.00003 0.00023 -0.00004 0.00019 2.11433 A24 2.10898 -0.00002 -0.00015 -0.00001 -0.00016 2.10881 A25 2.12322 -0.00000 0.00006 -0.00003 0.00003 2.12325 A26 2.08628 -0.00002 -0.00013 0.00002 -0.00011 2.08616 A27 2.07369 0.00002 0.00007 0.00002 0.00008 2.07378 A28 2.08925 -0.00001 0.00010 -0.00016 -0.00006 2.08919 A29 2.09958 0.00000 -0.00010 0.00010 -0.00000 2.09958 A30 2.09435 0.00001 0.00001 0.00005 0.00006 2.09441 D1 2.25602 -0.00014 0.02826 -0.00120 0.02707 2.28310 D2 -0.89172 -0.00019 0.02793 -0.00321 0.02473 -0.86699 D3 -1.99922 0.00020 0.02969 0.00161 0.03129 -1.96794 D4 1.13622 0.00014 0.02935 -0.00040 0.02895 1.16516 D5 0.12526 0.00000 0.02470 0.00187 0.02656 0.15182 D6 -3.02248 -0.00006 0.02436 -0.00014 0.02422 -2.99827 D7 3.10652 0.00017 0.00932 -0.00144 0.00787 3.11439 D8 -0.00631 0.00000 0.00317 -0.00428 -0.00111 -0.00742 D9 -0.02875 0.00023 0.00968 0.00060 0.01027 -0.01848 D10 -3.14159 0.00006 0.00353 -0.00224 0.00129 -3.14029 D11 -0.01893 0.00003 0.00341 0.00101 0.00442 -0.01451 D12 3.12487 0.00002 0.00305 0.00054 0.00359 3.12846 D13 3.09413 0.00019 0.00950 0.00382 0.01333 3.10745 D14 -0.04526 0.00018 0.00914 0.00335 0.01250 -0.03276 D15 -3.13695 -0.00004 -0.00096 -0.00107 -0.00204 -3.13898 D16 0.00842 -0.00006 -0.00208 -0.00127 -0.00335 0.00506 D17 0.00238 -0.00002 -0.00060 -0.00059 -0.00119 0.00119 D18 -3.13544 -0.00005 -0.00172 -0.00078 -0.00250 -3.13795 D19 3.13620 0.00004 0.00104 0.00105 0.00209 3.13830 D20 -0.00634 0.00004 0.00215 0.00057 0.00272 -0.00362 D21 -0.00327 0.00003 0.00069 0.00061 0.00130 -0.00197 D22 3.13737 0.00003 0.00181 0.00012 0.00192 3.13929 D23 -0.00014 0.00001 -0.00001 0.00031 0.00030 0.00016 D24 3.14118 0.00001 0.00048 -0.00004 0.00044 -3.14157 D25 3.13763 0.00003 0.00113 0.00050 0.00163 3.13926 D26 -0.00424 0.00003 0.00162 0.00016 0.00178 -0.00247 D27 -0.00120 0.00001 0.00051 -0.00003 0.00048 -0.00072 D28 3.14077 0.00001 0.00082 -0.00031 0.00051 3.14128 D29 3.14067 0.00001 0.00002 0.00031 0.00034 3.14101 D30 -0.00055 0.00001 0.00033 0.00004 0.00037 -0.00018 D31 0.00028 -0.00001 -0.00041 0.00004 -0.00037 -0.00009 D32 -3.14046 -0.00001 -0.00067 0.00006 -0.00061 -3.14107 D33 3.14150 -0.00000 -0.00072 0.00032 -0.00040 3.14110 D34 0.00076 -0.00001 -0.00098 0.00033 -0.00065 0.00012 D35 0.00195 -0.00001 -0.00018 -0.00033 -0.00052 0.00143 D36 -3.13870 -0.00002 -0.00129 0.00015 -0.00114 -3.13984 D37 -3.14049 -0.00001 0.00007 -0.00035 -0.00027 -3.14077 D38 0.00205 -0.00001 -0.00103 0.00014 -0.00089 0.00115 Item Value Threshold Converged? Maximum Force 0.000470 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.069852 0.001800 NO RMS Displacement 0.013256 0.001200 NO Predicted change in Energy=-8.527274D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002741 0.014692 -0.003405 2 6 0 0.020042 0.027339 1.514124 3 7 0 1.280769 0.001253 2.070083 4 6 0 1.655512 0.033576 3.427369 5 6 0 0.740938 0.118404 4.481398 6 6 0 1.214243 0.147106 5.787749 7 6 0 2.573133 0.094020 6.077580 8 6 0 3.463023 0.009421 5.017025 9 6 0 3.027330 -0.022259 3.704729 10 1 0 3.745820 -0.090276 2.897005 11 35 0 5.348172 -0.067137 5.367960 12 1 0 2.928373 0.117423 7.098197 13 1 0 0.502923 0.212853 6.602306 14 1 0 -0.314983 0.158035 4.269818 15 1 0 2.048298 -0.029982 1.417716 16 8 0 -1.006454 0.066988 2.164756 17 1 0 -0.702407 -0.753607 -0.332130 18 1 0 -0.385091 0.976886 -0.350729 19 1 0 0.970201 -0.163739 -0.463769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517753 0.000000 3 N 2.438633 1.378116 0.000000 4 C 3.810560 2.517004 1.408439 0.000000 5 C 4.547226 3.054946 2.473778 1.398077 0.000000 6 C 5.919126 4.438956 3.721121 2.403956 1.389747 7 C 6.604529 5.229517 4.211751 2.805228 2.430089 8 C 6.100514 4.911696 3.666984 2.407216 2.776423 9 C 4.788836 3.720886 2.392300 1.400689 2.418799 10 H 4.740792 3.975879 2.601664 2.160095 3.403405 11 Br 7.582250 6.576469 5.236834 4.172741 4.695426 12 H 7.683406 6.296695 5.292449 3.886152 3.410647 13 H 6.628000 5.114409 4.603354 3.382430 2.136311 14 H 4.287013 2.779059 2.722102 2.146640 1.077639 15 H 2.495665 2.031355 1.007799 2.048664 3.334269 16 O 2.389790 1.215971 2.290124 2.946416 2.902214 17 H 1.089898 2.130837 3.205219 4.507025 5.100362 18 H 1.092082 2.131537 3.096334 4.396353 5.035314 19 H 1.091049 2.202584 2.558140 3.955949 4.958512 6 7 8 9 10 6 C 0.000000 7 C 1.390469 0.000000 8 C 2.381173 1.387025 0.000000 9 C 2.766757 2.418726 1.383095 0.000000 10 H 3.849887 3.394881 2.141121 1.083177 0.000000 11 Br 4.160708 2.868862 1.919062 2.855636 2.945112 12 H 2.157868 1.080926 2.151462 3.397782 4.285017 13 H 1.083422 2.138979 3.364030 3.850177 4.933308 14 H 2.154708 3.407832 3.854055 3.394538 4.293763 15 H 4.452437 4.690966 3.867560 2.487768 2.252446 16 O 4.250175 5.303241 5.302356 4.318668 4.810928 17 H 6.475937 7.247898 6.822499 5.544551 5.536610 18 H 6.397447 7.131179 6.675085 5.393482 5.362000 19 H 6.263997 6.739813 6.023558 4.650610 4.359388 11 12 13 14 15 11 Br 0.000000 12 H 2.980471 0.000000 13 H 5.007838 2.477463 0.000000 14 H 5.773036 4.303572 2.472342 0.000000 15 H 5.147326 5.750140 5.415453 3.708765 0.000000 16 O 7.117567 6.310645 4.689493 2.217591 3.146264 17 H 8.340969 8.315709 7.104455 4.707347 3.339458 18 H 8.164784 8.197818 7.051030 4.693069 3.172155 19 H 7.292806 7.816445 7.091515 4.915494 2.172596 16 17 18 19 16 O 0.000000 17 H 2.645800 0.000000 18 H 2.746210 1.759443 0.000000 19 H 3.296898 1.778452 1.774999 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 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 4.485782 -1.522402 0.024585 2 6 0 3.527926 -0.345676 -0.012886 3 7 0 2.193648 -0.690343 -0.002406 4 6 0 1.059093 0.144210 0.000588 5 6 0 1.125059 1.540700 0.009719 6 6 0 -0.055347 2.274190 0.015132 7 6 0 -1.302163 1.658688 0.011915 8 6 0 -1.344709 0.272351 0.002151 9 6 0 -0.190181 -0.489210 -0.004386 10 1 0 -0.254612 -1.570429 -0.013619 11 35 0 -3.042738 -0.621779 -0.003499 12 1 0 -2.212956 2.240785 0.016484 13 1 0 -0.000807 3.356215 0.022181 14 1 0 2.085426 2.029578 0.010143 15 1 0 1.994978 -1.678064 0.022007 16 8 0 3.931037 0.801207 -0.040186 17 1 0 5.228163 -1.388888 -0.762131 18 1 0 5.014091 -1.506904 0.980248 19 1 0 4.004947 -2.494399 -0.095438 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0994707 0.3190401 0.2774420 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 793.2738075720 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 371 RedAO= T EigKep= 1.70D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163644/Gau-439157.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000323 0.000043 0.000018 Ang= -0.04 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3013.94066214 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0015 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 -0.000064408 0.000416965 -0.000090240 2 6 -0.000047958 -0.000281859 -0.000044976 3 7 -0.000123702 0.000292355 -0.000067163 4 6 -0.000044878 -0.000057432 -0.000036704 5 6 0.000005153 -0.000112409 -0.000075699 6 6 0.000044781 -0.000009289 0.000041943 7 6 -0.000060400 0.000010889 0.000024814 8 6 0.000013131 -0.000024659 -0.000064332 9 6 0.000048489 0.000076297 0.000051072 10 1 -0.000001202 0.000025104 -0.000006893 11 35 0.000006258 -0.000001772 0.000007769 12 1 0.000009500 -0.000000023 -0.000001606 13 1 -0.000006795 -0.000001384 -0.000006019 14 1 -0.000014540 0.000045365 -0.000008802 15 1 0.000020323 -0.000182205 -0.000037755 16 8 0.000032297 0.000087899 0.000138661 17 1 0.000054514 -0.000111449 0.000068740 18 1 0.000089975 -0.000123236 -0.000004601 19 1 0.000039461 -0.000049158 0.000111792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416965 RMS 0.000098267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000296982 RMS 0.000069514 Search for a local minimum. Step number 11 out of a maximum of 97 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= -9.84D-06 DEPred=-8.53D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 7.13D-02 DXNew= 1.7521D+00 2.1376D-01 Trust test= 1.15D+00 RLast= 7.13D-02 DXMaxT set to 1.04D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00019 0.00794 0.01697 0.01945 0.02081 Eigenvalues --- 0.02157 0.02191 0.02206 0.02217 0.02220 Eigenvalues --- 0.02243 0.02261 0.02285 0.04134 0.07599 Eigenvalues --- 0.08189 0.15957 0.16000 0.16000 0.16008 Eigenvalues --- 0.16020 0.16107 0.16498 0.17067 0.17356 Eigenvalues --- 0.22001 0.23115 0.23505 0.23643 0.24989 Eigenvalues --- 0.25051 0.27477 0.30673 0.30932 0.32167 Eigenvalues --- 0.33774 0.35576 0.35623 0.35885 0.36408 Eigenvalues --- 0.39154 0.42330 0.43272 0.45927 0.46303 Eigenvalues --- 0.46715 0.47241 0.47952 0.49124 0.53123 Eigenvalues --- 0.97561 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-8.53241156D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.40685 -1.20704 -0.61375 1.14416 -0.73023 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02119157 RMS(Int)= 0.00052493 Iteration 2 RMS(Cart)= 0.00055855 RMS(Int)= 0.00000924 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86814 -0.00009 0.00027 -0.00018 0.00010 2.86823 R2 2.05961 0.00002 -0.00029 0.00057 0.00028 2.05989 R3 2.06374 -0.00014 0.00045 -0.00083 -0.00038 2.06336 R4 2.06178 -0.00000 0.00062 -0.00073 -0.00010 2.06168 R5 2.60426 -0.00017 -0.00079 0.00036 -0.00044 2.60383 R6 2.29785 0.00005 0.00022 -0.00007 0.00015 2.29801 R7 2.66156 -0.00007 -0.00025 0.00017 -0.00009 2.66148 R8 1.90446 0.00005 0.00004 -0.00017 -0.00013 1.90433 R9 2.64198 -0.00005 -0.00044 0.00021 -0.00023 2.64175 R10 2.64692 0.00004 0.00023 -0.00007 0.00016 2.64708 R11 2.62624 0.00003 0.00026 -0.00004 0.00021 2.62645 R12 2.03644 0.00002 0.00009 -0.00007 0.00002 2.03646 R13 2.62761 -0.00002 -0.00032 0.00010 -0.00023 2.62738 R14 2.04737 -0.00000 0.00001 -0.00000 0.00001 2.04738 R15 2.62110 0.00004 0.00034 -0.00009 0.00024 2.62134 R16 2.04265 0.00000 -0.00002 0.00002 0.00000 2.04266 R17 2.61367 -0.00003 -0.00022 0.00005 -0.00017 2.61351 R18 3.62650 0.00001 -0.00011 0.00008 -0.00003 3.62647 R19 2.04691 0.00000 -0.00003 0.00002 -0.00001 2.04690 A1 1.89344 -0.00010 0.00206 -0.00171 0.00031 1.89375 A2 1.89221 0.00016 -0.00148 0.00063 -0.00084 1.89136 A3 1.99310 -0.00020 0.00192 0.00007 0.00198 1.99508 A4 1.87591 0.00008 -0.00072 -0.00018 -0.00091 1.87501 A5 1.90701 0.00005 0.00095 -0.00130 -0.00039 1.90662 A6 1.89875 0.00004 -0.00281 0.00248 -0.00032 1.89843 A7 2.00087 -0.00029 0.00112 0.00002 0.00114 2.00201 A8 2.12069 0.00030 -0.00120 0.00012 -0.00108 2.11960 A9 2.16160 -0.00001 0.00008 -0.00014 -0.00006 2.16154 A10 2.25459 -0.00004 -0.00057 0.00036 -0.00023 2.25436 A11 2.02213 0.00000 -0.00007 0.00021 0.00012 2.02224 A12 2.00632 0.00003 0.00081 -0.00055 0.00024 2.00656 A13 2.15780 -0.00007 -0.00061 0.00042 -0.00020 2.15761 A14 2.03812 0.00005 0.00028 -0.00023 0.00005 2.03816 A15 2.08727 0.00001 0.00034 -0.00019 0.00015 2.08742 A16 2.07960 -0.00000 -0.00015 0.00009 -0.00006 2.07954 A17 2.08885 -0.00000 0.00007 -0.00003 0.00003 2.08889 A18 2.11472 0.00000 0.00009 -0.00006 0.00003 2.11475 A19 2.12702 -0.00000 -0.00001 -0.00002 -0.00003 2.12698 A20 2.07644 -0.00001 -0.00019 0.00008 -0.00011 2.07633 A21 2.07973 0.00001 0.00020 -0.00006 0.00014 2.07987 A22 2.06004 0.00000 0.00009 -0.00002 0.00007 2.06011 A23 2.11433 0.00001 0.00015 -0.00002 0.00013 2.11446 A24 2.10881 -0.00001 -0.00024 0.00005 -0.00020 2.10861 A25 2.12325 -0.00000 -0.00003 0.00000 -0.00002 2.12322 A26 2.08616 -0.00001 -0.00010 0.00000 -0.00010 2.08606 A27 2.07378 0.00001 0.00013 -0.00001 0.00012 2.07390 A28 2.08919 -0.00001 -0.00023 0.00013 -0.00010 2.08910 A29 2.09958 -0.00000 0.00012 -0.00013 -0.00001 2.09957 A30 2.09441 0.00001 0.00011 -0.00000 0.00011 2.09452 D1 2.28310 -0.00008 -0.06123 -0.00087 -0.06208 2.22102 D2 -0.86699 -0.00012 -0.06212 -0.00081 -0.06292 -0.92991 D3 -1.96794 0.00004 -0.06180 -0.00166 -0.06344 -2.03138 D4 1.16516 0.00000 -0.06269 -0.00161 -0.06428 1.10088 D5 0.15182 0.00006 -0.06515 0.00202 -0.06315 0.08867 D6 -2.99827 0.00003 -0.06604 0.00208 -0.06399 -3.06226 D7 3.11439 0.00005 0.01240 -0.00137 0.01104 3.12543 D8 -0.00742 -0.00005 0.00159 -0.00302 -0.00142 -0.00884 D9 -0.01848 0.00009 0.01334 -0.00143 0.01190 -0.00658 D10 -3.14029 -0.00001 0.00253 -0.00308 -0.00055 -3.14085 D11 -0.01451 0.00003 -0.00048 0.00123 0.00075 -0.01376 D12 3.12846 0.00002 -0.00119 0.00150 0.00031 3.12877 D13 3.10745 0.00013 0.01024 0.00288 0.01311 3.12056 D14 -0.03276 0.00012 0.00952 0.00315 0.01267 -0.02009 D15 -3.13898 -0.00002 -0.00213 0.00060 -0.00153 -3.14051 D16 0.00506 -0.00003 -0.00343 0.00070 -0.00273 0.00233 D17 0.00119 -0.00001 -0.00140 0.00032 -0.00108 0.00012 D18 -3.13795 -0.00002 -0.00270 0.00042 -0.00228 -3.14023 D19 3.13830 0.00002 0.00199 -0.00033 0.00167 3.13997 D20 -0.00362 0.00002 0.00269 -0.00064 0.00205 -0.00157 D21 -0.00197 0.00001 0.00132 -0.00007 0.00125 -0.00072 D22 3.13929 0.00001 0.00201 -0.00038 0.00163 3.14092 D23 0.00016 0.00000 0.00052 -0.00032 0.00020 0.00036 D24 -3.14157 -0.00000 0.00061 -0.00034 0.00027 -3.14130 D25 3.13926 0.00001 0.00184 -0.00041 0.00142 3.14069 D26 -0.00247 0.00001 0.00192 -0.00044 0.00149 -0.00098 D27 -0.00072 0.00000 0.00045 0.00005 0.00049 -0.00023 D28 3.14128 0.00000 0.00055 -0.00018 0.00037 -3.14154 D29 3.14101 0.00001 0.00036 0.00007 0.00043 3.14144 D30 -0.00018 0.00000 0.00047 -0.00016 0.00031 0.00013 D31 -0.00009 -0.00000 -0.00054 0.00022 -0.00032 -0.00041 D32 -3.14107 -0.00000 -0.00069 0.00009 -0.00060 3.14152 D33 3.14110 0.00000 -0.00065 0.00045 -0.00019 3.14091 D34 0.00012 -0.00000 -0.00079 0.00032 -0.00047 -0.00035 D35 0.00143 -0.00001 -0.00033 -0.00021 -0.00055 0.00088 D36 -3.13984 -0.00001 -0.00103 0.00010 -0.00093 -3.14077 D37 -3.14077 -0.00001 -0.00019 -0.00008 -0.00027 -3.14104 D38 0.00115 -0.00000 -0.00089 0.00023 -0.00065 0.00050 Item Value Threshold Converged? Maximum Force 0.000297 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.101035 0.001800 NO RMS Displacement 0.021196 0.001200 NO Predicted change in Energy=-3.400918D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003251 0.012037 -0.003459 2 6 0 0.021598 0.038780 1.513907 3 7 0 1.281932 0.007302 2.069905 4 6 0 1.656317 0.037270 3.427296 5 6 0 0.741549 0.124213 4.480821 6 6 0 1.214280 0.148447 5.787591 7 6 0 2.572663 0.089072 6.077999 8 6 0 3.462931 0.003311 5.017685 9 6 0 3.027894 -0.023832 3.705163 10 1 0 3.746528 -0.092014 2.897589 11 35 0 5.347532 -0.080848 5.369725 12 1 0 2.927576 0.108693 7.098809 13 1 0 0.502693 0.215605 6.601805 14 1 0 -0.314016 0.170018 4.268654 15 1 0 2.049047 -0.037871 1.417976 16 8 0 -1.004422 0.094134 2.164294 17 1 0 -0.661373 -0.795435 -0.324496 18 1 0 -0.438557 0.948905 -0.356999 19 1 0 0.976177 -0.116792 -0.466484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517804 0.000000 3 N 2.439376 1.377885 0.000000 4 C 3.811152 2.516619 1.408394 0.000000 5 C 4.547095 3.054212 2.473499 1.397953 0.000000 6 C 5.919227 4.438344 3.720980 2.403903 1.389860 7 C 6.604952 5.228900 4.211590 2.805102 2.430060 8 C 6.101343 4.911263 3.666904 2.407145 2.776466 9 C 4.789885 3.720664 2.392367 1.400774 2.418870 10 H 4.742125 3.975775 2.601760 2.160159 3.403421 11 Br 7.583575 6.576262 5.236954 4.172775 4.695453 12 H 7.683834 6.296089 5.292287 3.886027 3.410691 13 H 6.627739 5.113651 4.603121 3.382330 2.136347 14 H 4.286312 2.778217 2.721768 2.146558 1.077650 15 H 2.496977 2.031164 1.007728 2.048719 3.334192 16 O 2.389191 1.216052 2.289949 2.945834 2.900968 17 H 1.090046 2.131217 3.186530 4.487875 5.089697 18 H 1.091881 2.130812 3.120347 4.420460 5.047502 19 H 1.090995 2.203945 2.557764 3.955737 4.958726 6 7 8 9 10 6 C 0.000000 7 C 1.390348 0.000000 8 C 2.381230 1.387154 0.000000 9 C 2.766836 2.418745 1.383007 0.000000 10 H 3.849963 3.394960 2.141103 1.083171 0.000000 11 Br 4.160645 2.868871 1.919045 2.855650 2.945300 12 H 2.157836 1.080927 2.151462 3.397714 4.284999 13 H 1.083425 2.138962 3.364151 3.850260 4.933387 14 H 2.154837 3.407814 3.854111 3.394622 4.293774 15 H 4.452537 4.691066 3.867645 2.487883 2.252472 16 O 4.248985 5.302136 5.301635 4.318306 4.810811 17 H 6.462708 7.227259 6.796086 5.517627 5.505109 18 H 6.413158 7.156533 6.708427 5.428044 5.402851 19 H 6.264225 6.739540 6.022831 4.649820 4.358033 11 12 13 14 15 11 Br 0.000000 12 H 2.980243 0.000000 13 H 5.007831 2.477599 0.000000 14 H 5.773077 4.303656 2.472385 0.000000 15 H 5.147638 5.750231 5.415491 3.708590 0.000000 16 O 7.117073 6.309537 4.688033 2.216021 3.146122 17 H 8.309135 8.294785 7.095836 4.706355 3.310058 18 H 8.205766 8.223496 7.060357 4.692424 3.211298 19 H 7.291871 7.816167 7.091924 4.916135 2.169901 16 17 18 19 16 O 0.000000 17 H 2.665162 0.000000 18 H 2.721720 1.758814 0.000000 19 H 3.299736 1.778282 1.774589 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 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 4.486980 -1.521619 0.014619 2 6 0 3.527496 -0.345815 -0.009996 3 7 0 2.193519 -0.690713 0.000912 4 6 0 1.058997 0.143811 0.002131 5 6 0 1.125226 1.540183 0.007757 6 6 0 -0.055180 2.273905 0.009809 7 6 0 -1.301948 1.658576 0.006855 8 6 0 -1.344727 0.272093 0.001447 9 6 0 -0.190379 -0.489603 -0.001469 10 1 0 -0.254843 -1.570843 -0.006463 11 35 0 -3.042977 -0.621588 -0.002671 12 1 0 -2.212760 2.240660 0.008444 13 1 0 -0.000379 3.355935 0.013895 14 1 0 2.085684 2.028905 0.009252 15 1 0 1.994941 -1.678569 0.015866 16 8 0 3.930336 0.801443 -0.027383 17 1 0 5.188656 -1.412920 -0.812445 18 1 0 5.063477 -1.475928 0.940777 19 1 0 4.003329 -2.497407 -0.050098 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1004223 0.3190099 0.2774276 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 793.2824709719 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 371 RedAO= T EigKep= 1.69D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163644/Gau-439157.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000354 -0.000099 -0.000015 Ang= 0.04 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3013.94066673 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0015 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 -0.000038547 0.000609906 -0.000146382 2 6 -0.000172018 0.000338870 -0.000097127 3 7 -0.000081993 0.000027943 -0.000098908 4 6 0.000014277 -0.000054978 -0.000057356 5 6 0.000000069 -0.000038240 0.000053749 6 6 -0.000034553 -0.000005364 -0.000027506 7 6 0.000048483 -0.000008746 -0.000004980 8 6 -0.000019719 -0.000001737 0.000021400 9 6 -0.000011275 0.000062704 0.000015517 10 1 0.000002048 -0.000005560 -0.000006371 11 35 0.000008575 -0.000004118 0.000001519 12 1 -0.000000419 0.000009622 0.000002824 13 1 0.000003357 0.000003785 -0.000000579 14 1 0.000004905 -0.000007163 0.000001273 15 1 0.000059746 -0.000119410 -0.000062750 16 8 0.000048543 -0.000165995 0.000102255 17 1 0.000024525 -0.000243691 0.000003035 18 1 0.000059937 -0.000184986 0.000110663 19 1 0.000084061 -0.000212845 0.000189725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609906 RMS 0.000121930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000422920 RMS 0.000091270 Search for a local minimum. Step number 12 out of a maximum of 97 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 8 9 10 11 12 DE= -4.59D-06 DEPred=-3.40D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 1.7521D+00 4.7146D-01 Trust test= 1.35D+00 RLast= 1.57D-01 DXMaxT set to 1.04D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00018 0.00566 0.01722 0.01948 0.02108 Eigenvalues --- 0.02165 0.02193 0.02210 0.02216 0.02218 Eigenvalues --- 0.02240 0.02262 0.02285 0.04379 0.07695 Eigenvalues --- 0.08659 0.15990 0.16000 0.16000 0.16007 Eigenvalues --- 0.16021 0.16293 0.16759 0.17130 0.17355 Eigenvalues --- 0.22001 0.23117 0.23505 0.23681 0.24994 Eigenvalues --- 0.25058 0.26438 0.30662 0.30997 0.31982 Eigenvalues --- 0.32813 0.35576 0.35623 0.35886 0.36293 Eigenvalues --- 0.40164 0.42328 0.43332 0.45914 0.46262 Eigenvalues --- 0.46718 0.47483 0.47985 0.50495 0.53385 Eigenvalues --- 0.97556 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-5.94986869D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.44852 -0.46923 0.06919 -0.69079 0.20645 RFO-DIIS coefs: 0.43585 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01789145 RMS(Int)= 0.00037649 Iteration 2 RMS(Cart)= 0.00038740 RMS(Int)= 0.00001142 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00001142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86823 -0.00016 -0.00006 0.00014 0.00008 2.86832 R2 2.05989 0.00016 -0.00057 0.00032 -0.00025 2.05964 R3 2.06336 -0.00022 -0.00019 0.00006 -0.00013 2.06322 R4 2.06168 0.00002 0.00027 0.00013 0.00039 2.06207 R5 2.60383 -0.00007 -0.00030 0.00041 0.00011 2.60393 R6 2.29801 0.00001 -0.00001 -0.00006 -0.00007 2.29794 R7 2.66148 0.00000 -0.00041 0.00021 -0.00020 2.66127 R8 1.90433 0.00009 0.00022 0.00003 0.00025 1.90458 R9 2.64175 0.00003 -0.00022 0.00020 -0.00003 2.64172 R10 2.64708 0.00000 0.00013 -0.00003 0.00010 2.64718 R11 2.62645 -0.00001 0.00008 -0.00003 0.00005 2.62651 R12 2.03646 -0.00001 0.00012 -0.00011 0.00001 2.03648 R13 2.62738 0.00003 -0.00008 0.00003 -0.00005 2.62733 R14 2.04738 -0.00000 0.00000 -0.00000 0.00000 2.04738 R15 2.62134 -0.00003 0.00015 -0.00010 0.00005 2.62139 R16 2.04266 0.00000 -0.00000 0.00000 -0.00000 2.04265 R17 2.61351 0.00001 -0.00010 0.00003 -0.00006 2.61344 R18 3.62647 0.00001 0.00004 -0.00001 0.00003 3.62650 R19 2.04690 0.00001 0.00001 0.00001 0.00001 2.04691 A1 1.89375 -0.00006 -0.00032 0.00048 0.00019 1.89394 A2 1.89136 0.00008 0.00315 -0.00025 0.00289 1.89425 A3 1.99508 -0.00033 -0.00406 -0.00077 -0.00481 1.99027 A4 1.87501 0.00011 0.00259 0.00013 0.00271 1.87772 A5 1.90662 0.00001 0.00012 -0.00035 -0.00017 1.90645 A6 1.89843 0.00021 -0.00115 0.00081 -0.00036 1.89808 A7 2.00201 -0.00042 -0.00210 -0.00045 -0.00254 1.99946 A8 2.11960 0.00034 0.00242 0.00010 0.00252 2.12212 A9 2.16154 0.00008 -0.00034 0.00036 0.00002 2.16156 A10 2.25436 0.00007 -0.00041 0.00088 0.00044 2.25480 A11 2.02224 -0.00004 0.00006 -0.00041 -0.00038 2.02186 A12 2.00656 -0.00003 0.00045 -0.00047 -0.00004 2.00652 A13 2.15761 0.00004 -0.00068 0.00063 -0.00006 2.15755 A14 2.03816 -0.00001 0.00055 -0.00042 0.00013 2.03830 A15 2.08742 -0.00003 0.00013 -0.00021 -0.00008 2.08734 A16 2.07954 0.00001 -0.00003 0.00007 0.00003 2.07958 A17 2.08889 -0.00000 -0.00000 0.00002 0.00002 2.08890 A18 2.11475 -0.00000 0.00004 -0.00009 -0.00005 2.11471 A19 2.12698 0.00001 -0.00001 0.00005 0.00003 2.12702 A20 2.07633 -0.00000 -0.00010 0.00003 -0.00007 2.07626 A21 2.07987 -0.00001 0.00011 -0.00008 0.00004 2.07991 A22 2.06011 -0.00001 0.00001 -0.00007 -0.00006 2.06005 A23 2.11446 0.00000 0.00008 0.00000 0.00008 2.11454 A24 2.10861 0.00001 -0.00009 0.00007 -0.00003 2.10859 A25 2.12322 0.00000 0.00001 0.00003 0.00004 2.12326 A26 2.08606 -0.00000 -0.00006 0.00001 -0.00006 2.08600 A27 2.07390 -0.00000 0.00005 -0.00004 0.00002 2.07392 A28 2.08910 0.00002 -0.00011 0.00014 0.00003 2.08912 A29 2.09957 -0.00001 0.00002 -0.00007 -0.00004 2.09953 A30 2.09452 -0.00001 0.00009 -0.00007 0.00002 2.09453 D1 2.22102 -0.00020 0.04259 -0.00124 0.04133 2.26234 D2 -0.92991 -0.00006 0.04060 0.00053 0.04111 -0.88880 D3 -2.03138 -0.00006 0.04718 -0.00096 0.04621 -1.98517 D4 1.10088 0.00008 0.04519 0.00080 0.04599 1.14687 D5 0.08867 0.00005 0.04525 -0.00062 0.04466 0.13333 D6 -3.06226 0.00018 0.04326 0.00115 0.04444 -3.01782 D7 3.12543 0.00010 0.00358 -0.00060 0.00297 3.12840 D8 -0.00884 0.00005 -0.00340 -0.00013 -0.00354 -0.01238 D9 -0.00658 -0.00003 0.00560 -0.00242 0.00318 -0.00339 D10 -3.14085 -0.00009 -0.00139 -0.00194 -0.00333 3.13901 D11 -0.01376 0.00002 0.00525 0.00124 0.00648 -0.00728 D12 3.12877 0.00003 0.00451 0.00165 0.00616 3.13493 D13 3.12056 0.00008 0.01217 0.00077 0.01294 3.13351 D14 -0.02009 0.00008 0.01144 0.00118 0.01262 -0.00747 D15 -3.14051 0.00001 -0.00148 0.00061 -0.00086 -3.14137 D16 0.00233 0.00001 -0.00238 0.00088 -0.00150 0.00084 D17 0.00012 0.00000 -0.00072 0.00019 -0.00053 -0.00042 D18 -3.14023 0.00000 -0.00162 0.00045 -0.00117 -3.14139 D19 3.13997 -0.00000 0.00166 -0.00055 0.00111 3.14107 D20 -0.00157 -0.00001 0.00176 -0.00043 0.00133 -0.00024 D21 -0.00072 0.00000 0.00095 -0.00015 0.00080 0.00007 D22 3.14092 -0.00000 0.00106 -0.00003 0.00102 -3.14124 D23 0.00036 -0.00000 0.00010 -0.00010 0.00000 0.00037 D24 -3.14130 -0.00000 0.00007 0.00003 0.00010 -3.14121 D25 3.14069 -0.00000 0.00102 -0.00037 0.00065 3.14134 D26 -0.00098 -0.00000 0.00098 -0.00024 0.00074 -0.00024 D27 -0.00023 -0.00000 0.00028 -0.00003 0.00025 0.00003 D28 -3.14154 -0.00000 0.00015 -0.00001 0.00014 -3.14140 D29 3.14144 0.00000 0.00032 -0.00015 0.00016 -3.14158 D30 0.00013 -0.00000 0.00018 -0.00013 0.00005 0.00018 D31 -0.00041 0.00000 -0.00005 0.00007 0.00002 -0.00039 D32 3.14152 0.00000 -0.00028 0.00005 -0.00023 3.14129 D33 3.14091 0.00001 0.00009 0.00005 0.00013 3.14104 D34 -0.00035 0.00001 -0.00014 0.00002 -0.00012 -0.00047 D35 0.00088 -0.00000 -0.00057 0.00003 -0.00055 0.00034 D36 -3.14077 -0.00000 -0.00067 -0.00010 -0.00077 -3.14153 D37 -3.14104 -0.00000 -0.00034 0.00005 -0.00030 -3.14134 D38 0.00050 0.00000 -0.00044 -0.00007 -0.00052 -0.00002 Item Value Threshold Converged? Maximum Force 0.000423 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.092971 0.001800 NO RMS Displacement 0.017896 0.001200 NO Predicted change in Energy=-1.930356D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002626 0.010034 -0.002821 2 6 0 0.019015 0.040852 1.514560 3 7 0 1.279562 0.008547 2.070168 4 6 0 1.654974 0.038126 3.427172 5 6 0 0.740638 0.117992 4.481612 6 6 0 1.214253 0.141447 5.788105 7 6 0 2.573102 0.088144 6.077383 8 6 0 3.462980 0.009668 5.016142 9 6 0 3.027122 -0.016170 3.703902 10 1 0 3.745515 -0.077881 2.895585 11 35 0 5.348269 -0.065549 5.366607 12 1 0 2.928738 0.106952 7.097956 13 1 0 0.502905 0.203024 6.602969 14 1 0 -0.315292 0.159650 4.270381 15 1 0 2.046061 -0.042936 1.417782 16 8 0 -1.006619 0.099983 2.165154 17 1 0 -0.693868 -0.769299 -0.323346 18 1 0 -0.391118 0.964403 -0.363799 19 1 0 0.973487 -0.165990 -0.457729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517848 0.000000 3 N 2.437476 1.377942 0.000000 4 C 3.809629 2.516834 1.408286 0.000000 5 C 4.546893 3.054520 2.473354 1.397939 0.000000 6 C 5.918859 4.438683 3.720886 2.403938 1.389887 7 C 6.603737 5.229240 4.211574 2.805188 2.430082 8 C 6.099214 4.911512 3.666890 2.407182 2.776437 9 C 4.787468 3.720911 2.392418 1.400828 2.418851 10 H 4.738886 3.975945 2.601867 2.160187 3.403401 11 Br 7.580800 6.576514 5.237020 4.172839 4.695441 12 H 7.682663 6.296441 5.292270 3.886112 3.410742 13 H 6.627915 5.113937 4.602967 3.382327 2.136329 14 H 4.287237 2.778565 2.721641 2.146560 1.077656 15 H 2.493599 2.031085 1.007858 2.048699 3.334229 16 O 2.390860 1.216015 2.289979 2.946284 2.901587 17 H 1.089914 2.131301 3.198184 4.498375 5.092418 18 H 1.091811 2.132929 3.103067 4.406352 5.047305 19 H 1.091202 2.200846 2.552333 3.949499 4.952974 6 7 8 9 10 6 C 0.000000 7 C 1.390321 0.000000 8 C 2.381190 1.387182 0.000000 9 C 2.766810 2.418766 1.382973 0.000000 10 H 3.849944 3.394990 2.141087 1.083178 0.000000 11 Br 4.160600 2.868863 1.919061 2.855652 2.945321 12 H 2.157859 1.080926 2.151471 3.397711 4.284998 13 H 1.083425 2.138961 3.364142 3.850234 4.933368 14 H 2.154839 3.407813 3.854088 3.394635 4.293792 15 H 4.452598 4.691144 3.867637 2.487878 2.252391 16 O 4.249678 5.302836 5.302226 4.318831 4.811231 17 H 6.466856 7.237239 6.811484 5.534591 5.526998 18 H 6.410959 7.144456 6.686505 5.402969 5.368582 19 H 6.258029 6.732832 6.015953 4.643170 4.351622 11 12 13 14 15 11 Br 0.000000 12 H 2.980177 0.000000 13 H 5.007821 2.477682 0.000000 14 H 5.773071 4.303683 2.472305 0.000000 15 H 5.147650 5.750300 5.415532 3.708686 0.000000 16 O 7.117674 6.310278 4.688654 2.216635 3.146084 17 H 8.329360 8.304626 7.095880 4.701978 3.326612 18 H 8.175507 8.211848 7.065042 4.704147 3.182547 19 H 7.285031 7.809345 7.085977 4.911417 2.164047 16 17 18 19 16 O 0.000000 17 H 2.654449 0.000000 18 H 2.742566 1.760402 0.000000 19 H 3.297132 1.778234 1.774474 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 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 4.484348 -1.523714 0.010313 2 6 0 3.528098 -0.345103 -0.007683 3 7 0 2.193985 -0.689818 -0.001648 4 6 0 1.059325 0.144336 0.000234 5 6 0 1.125257 1.540713 0.004431 6 6 0 -0.055303 2.274239 0.006256 7 6 0 -1.301957 1.658737 0.004460 8 6 0 -1.344458 0.272211 0.000778 9 6 0 -0.190014 -0.489279 -0.001544 10 1 0 -0.254284 -1.570545 -0.004465 11 35 0 -3.042592 -0.621730 -0.001305 12 1 0 -2.212900 2.240614 0.005729 13 1 0 -0.000619 3.356279 0.009143 14 1 0 2.085610 2.029655 0.005618 15 1 0 1.995534 -1.677936 0.002690 16 8 0 3.931195 0.802128 -0.015940 17 1 0 5.213862 -1.389751 -0.788295 18 1 0 5.027103 -1.515805 0.957628 19 1 0 3.997192 -2.493091 -0.106775 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0991066 0.3190972 0.2774676 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 793.2979892159 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 371 RedAO= T EigKep= 1.69D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163644/Gau-439157.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000413 0.000069 0.000051 Ang= -0.05 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) = -3013.94066865 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0015 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 0.000315400 0.000265974 -0.000032106 2 6 -0.000128599 0.000121691 -0.000062316 3 7 0.000069272 -0.000093853 -0.000044135 4 6 0.000029588 0.000056700 -0.000010969 5 6 0.000001167 -0.000006747 0.000072369 6 6 -0.000064388 -0.000004062 -0.000038634 7 6 0.000069097 -0.000011968 -0.000023997 8 6 -0.000017412 0.000000372 0.000050715 9 6 -0.000039346 0.000029725 -0.000018251 10 1 0.000001236 -0.000012952 -0.000002714 11 35 0.000006454 -0.000003323 -0.000001954 12 1 -0.000005514 0.000010406 0.000003715 13 1 0.000006462 0.000005079 0.000003197 14 1 0.000003041 -0.000018013 -0.000000331 15 1 -0.000008431 -0.000037809 0.000052567 16 8 0.000023940 -0.000054778 -0.000037380 17 1 -0.000052744 -0.000059851 0.000018218 18 1 -0.000096520 -0.000096219 0.000087278 19 1 -0.000112703 -0.000090373 -0.000015270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315400 RMS 0.000074025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138727 RMS 0.000038931 Search for a local minimum. Step number 13 out of a maximum of 97 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 8 9 10 11 12 13 DE= -1.92D-06 DEPred=-1.93D-06 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 1.7521D+00 3.3043D-01 Trust test= 9.94D-01 RLast= 1.10D-01 DXMaxT set to 1.04D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00018 0.00552 0.01754 0.01942 0.02073 Eigenvalues --- 0.02138 0.02168 0.02193 0.02212 0.02218 Eigenvalues --- 0.02237 0.02260 0.02285 0.04563 0.07504 Eigenvalues --- 0.08017 0.15892 0.15996 0.16000 0.16000 Eigenvalues --- 0.16013 0.16119 0.16816 0.16979 0.17350 Eigenvalues --- 0.22001 0.23151 0.23505 0.23573 0.24686 Eigenvalues --- 0.24997 0.26061 0.30488 0.30806 0.32023 Eigenvalues --- 0.32394 0.35576 0.35623 0.35799 0.35900 Eigenvalues --- 0.38555 0.42324 0.43258 0.45920 0.46270 Eigenvalues --- 0.46723 0.47447 0.47920 0.49181 0.53148 Eigenvalues --- 0.97605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.33512379D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.59174 0.05732 -1.73814 1.29502 -0.40662 RFO-DIIS coefs: 0.20068 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01988820 RMS(Int)= 0.00049305 Iteration 2 RMS(Cart)= 0.00051091 RMS(Int)= 0.00000223 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86832 -0.00006 -0.00016 -0.00003 -0.00019 2.86813 R2 2.05964 0.00007 0.00075 0.00009 0.00084 2.06048 R3 2.06322 -0.00008 -0.00068 -0.00002 -0.00071 2.06252 R4 2.06207 -0.00008 -0.00050 0.00015 -0.00035 2.06172 R5 2.60393 0.00007 -0.00018 0.00019 0.00001 2.60394 R6 2.29794 -0.00004 0.00001 -0.00001 -0.00000 2.29793 R7 2.66127 0.00003 -0.00011 0.00025 0.00014 2.66141 R8 1.90458 -0.00004 -0.00017 0.00004 -0.00013 1.90445 R9 2.64172 0.00004 -0.00011 0.00018 0.00007 2.64179 R10 2.64718 -0.00003 -0.00002 -0.00004 -0.00005 2.64713 R11 2.62651 -0.00003 -0.00003 -0.00003 -0.00005 2.62645 R12 2.03648 -0.00000 0.00010 -0.00012 -0.00002 2.03646 R13 2.62733 0.00004 0.00003 0.00004 0.00007 2.62739 R14 2.04738 -0.00000 -0.00001 -0.00000 -0.00001 2.04737 R15 2.62139 -0.00004 0.00005 -0.00011 -0.00006 2.62133 R16 2.04265 0.00000 0.00000 0.00000 0.00001 2.04266 R17 2.61344 0.00002 -0.00002 0.00005 0.00003 2.61347 R18 3.62650 0.00001 0.00000 0.00001 0.00001 3.62651 R19 2.04691 0.00000 0.00001 0.00000 0.00001 2.04692 A1 1.89394 -0.00011 -0.00064 -0.00021 -0.00085 1.89310 A2 1.89425 -0.00008 -0.00175 0.00027 -0.00147 1.89278 A3 1.99027 0.00014 0.00278 -0.00029 0.00249 1.99276 A4 1.87772 -0.00000 -0.00162 0.00010 -0.00151 1.87621 A5 1.90645 -0.00004 -0.00107 -0.00029 -0.00136 1.90509 A6 1.89808 0.00009 0.00201 0.00044 0.00245 1.90053 A7 1.99946 0.00009 0.00141 -0.00026 0.00116 2.00062 A8 2.12212 -0.00007 -0.00089 -0.00025 -0.00113 2.12099 A9 2.16156 -0.00002 -0.00051 0.00051 -0.00000 2.16156 A10 2.25480 -0.00003 -0.00105 0.00087 -0.00017 2.25463 A11 2.02186 0.00005 0.00074 -0.00044 0.00030 2.02216 A12 2.00652 -0.00002 0.00029 -0.00043 -0.00013 2.00639 A13 2.15755 0.00003 -0.00050 0.00066 0.00016 2.15771 A14 2.03830 -0.00001 0.00034 -0.00046 -0.00013 2.03817 A15 2.08734 -0.00001 0.00016 -0.00019 -0.00003 2.08731 A16 2.07958 0.00001 -0.00003 0.00005 0.00001 2.07959 A17 2.08890 -0.00000 -0.00007 0.00005 -0.00003 2.08888 A18 2.11471 -0.00000 0.00011 -0.00009 0.00001 2.11472 A19 2.12702 -0.00000 -0.00007 0.00006 -0.00001 2.12700 A20 2.07626 0.00001 0.00003 0.00002 0.00005 2.07631 A21 2.07991 -0.00001 0.00005 -0.00008 -0.00003 2.07987 A22 2.06005 -0.00000 0.00009 -0.00007 0.00002 2.06007 A23 2.11454 -0.00001 -0.00004 -0.00000 -0.00004 2.11450 A24 2.10859 0.00001 -0.00005 0.00007 0.00003 2.10861 A25 2.12326 -0.00000 -0.00004 0.00001 -0.00003 2.12324 A26 2.08600 0.00001 0.00000 0.00002 0.00002 2.08603 A27 2.07392 -0.00001 0.00004 -0.00004 0.00000 2.07392 A28 2.08912 0.00001 -0.00010 0.00014 0.00004 2.08917 A29 2.09953 -0.00001 0.00003 -0.00006 -0.00003 2.09950 A30 2.09453 -0.00000 0.00007 -0.00008 -0.00002 2.09452 D1 2.26234 0.00000 -0.05864 -0.00056 -0.05921 2.20314 D2 -0.88880 0.00003 -0.05625 -0.00011 -0.05636 -0.94516 D3 -1.98517 -0.00010 -0.06182 -0.00042 -0.06225 -2.04742 D4 1.14687 -0.00008 -0.05943 0.00004 -0.05940 1.08747 D5 0.13333 0.00004 -0.05867 0.00016 -0.05851 0.07482 D6 -3.01782 0.00006 -0.05627 0.00061 -0.05566 -3.07348 D7 3.12840 -0.00003 0.00481 -0.00033 0.00448 3.13288 D8 -0.01238 -0.00001 0.00010 0.00121 0.00131 -0.01107 D9 -0.00339 -0.00005 0.00235 -0.00078 0.00157 -0.00183 D10 3.13901 -0.00004 -0.00236 0.00075 -0.00161 3.13741 D11 -0.00728 0.00003 -0.00054 0.00162 0.00108 -0.00620 D12 3.13493 0.00003 -0.00033 0.00149 0.00117 3.13610 D13 3.13351 0.00001 0.00414 0.00009 0.00423 3.13774 D14 -0.00747 0.00001 0.00435 -0.00003 0.00432 -0.00315 D15 -3.14137 0.00001 0.00024 0.00007 0.00032 -3.14106 D16 0.00084 0.00001 0.00016 0.00014 0.00030 0.00113 D17 -0.00042 0.00001 0.00002 0.00020 0.00022 -0.00019 D18 -3.14139 0.00001 -0.00006 0.00027 0.00021 -3.14119 D19 3.14107 -0.00000 -0.00011 -0.00000 -0.00012 3.14096 D20 -0.00024 -0.00001 -0.00008 -0.00016 -0.00024 -0.00049 D21 0.00007 -0.00000 0.00009 -0.00012 -0.00003 0.00004 D22 -3.14124 -0.00001 0.00012 -0.00028 -0.00016 -3.14140 D23 0.00037 -0.00000 -0.00010 -0.00008 -0.00018 0.00019 D24 -3.14121 -0.00000 -0.00007 -0.00012 -0.00018 -3.14139 D25 3.14134 -0.00001 -0.00001 -0.00015 -0.00016 3.14117 D26 -0.00024 -0.00001 0.00002 -0.00019 -0.00016 -0.00040 D27 0.00003 -0.00000 0.00006 -0.00011 -0.00005 -0.00002 D28 -3.14140 -0.00000 0.00001 -0.00010 -0.00009 -3.14149 D29 -3.14158 -0.00000 0.00003 -0.00008 -0.00005 3.14155 D30 0.00018 -0.00000 -0.00002 -0.00007 -0.00009 0.00009 D31 -0.00039 0.00001 0.00006 0.00019 0.00025 -0.00013 D32 3.14129 0.00001 -0.00004 0.00023 0.00019 3.14148 D33 3.14104 0.00001 0.00011 0.00018 0.00029 3.14133 D34 -0.00047 0.00001 0.00001 0.00022 0.00022 -0.00025 D35 0.00034 -0.00000 -0.00014 -0.00008 -0.00021 0.00012 D36 -3.14153 0.00000 -0.00017 0.00008 -0.00009 3.14157 D37 -3.14134 -0.00000 -0.00003 -0.00011 -0.00015 -3.14148 D38 -0.00002 0.00000 -0.00006 0.00004 -0.00002 -0.00004 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.099819 0.001800 NO RMS Displacement 0.019891 0.001200 NO Predicted change in Energy=-1.199921D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002554 0.011083 -0.003297 2 6 0 0.020633 0.048830 1.513803 3 7 0 1.280775 0.010337 2.069949 4 6 0 1.655571 0.038823 3.427222 5 6 0 0.741132 0.122825 4.481301 6 6 0 1.214320 0.145132 5.787939 7 6 0 2.572866 0.086462 6.077775 8 6 0 3.462811 0.003662 5.016963 9 6 0 3.027342 -0.020950 3.704551 10 1 0 3.745793 -0.086050 2.896544 11 35 0 5.347639 -0.079346 5.368187 12 1 0 2.928152 0.104517 7.098487 13 1 0 0.502949 0.210095 6.602515 14 1 0 -0.314533 0.168507 4.269622 15 1 0 2.047275 -0.048391 1.418283 16 8 0 -1.004874 0.115256 2.163891 17 1 0 -0.653322 -0.804999 -0.318563 18 1 0 -0.443940 0.941360 -0.365230 19 1 0 0.979065 -0.116156 -0.462159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517747 0.000000 3 N 2.438296 1.377947 0.000000 4 C 3.810330 2.516802 1.408358 0.000000 5 C 4.547216 3.054609 2.473557 1.397975 0.000000 6 C 5.919220 4.438739 3.721026 2.403953 1.389859 7 C 6.604386 5.229259 4.211646 2.805197 2.430082 8 C 6.100150 4.911492 3.666908 2.407204 2.776449 9 C 4.788469 3.720825 2.392362 1.400800 2.418835 10 H 4.740108 3.975799 2.601704 2.160148 3.403390 11 Br 7.581925 6.576450 5.236965 4.172850 4.695460 12 H 7.683301 6.296464 5.292345 3.886125 3.410726 13 H 6.628115 5.114062 4.603159 3.382360 2.136329 14 H 4.287185 2.778704 2.721872 2.146570 1.077648 15 H 2.495241 2.031219 1.007790 2.048628 3.334277 16 O 2.390022 1.216015 2.289983 2.946152 2.901548 17 H 1.090358 2.130917 3.179700 4.480394 5.083705 18 H 1.091436 2.131479 3.125947 4.427777 5.056012 19 H 1.091018 2.202325 2.553155 3.950818 4.954949 6 7 8 9 10 6 C 0.000000 7 C 1.390357 0.000000 8 C 2.381204 1.387149 0.000000 9 C 2.766792 2.418735 1.382991 0.000000 10 H 3.849930 3.394959 2.141098 1.083183 0.000000 11 Br 4.160638 2.868863 1.919069 2.855674 2.945331 12 H 2.157871 1.080929 2.151459 3.397703 4.284994 13 H 1.083422 2.138970 3.364130 3.850213 4.933352 14 H 2.154814 3.407818 3.854092 3.394603 4.293762 15 H 4.452546 4.690981 3.867422 2.487631 2.252030 16 O 4.249639 5.302786 5.302139 4.318674 4.811043 17 H 6.456021 7.219150 6.787070 5.508853 5.496000 18 H 6.422250 7.165492 6.716396 5.434975 5.408198 19 H 6.259979 6.734389 6.016987 4.643918 4.351618 11 12 13 14 15 11 Br 0.000000 12 H 2.980212 0.000000 13 H 5.007830 2.477649 0.000000 14 H 5.773082 4.303671 2.472327 0.000000 15 H 5.147340 5.750134 5.415536 3.708816 0.000000 16 O 7.117570 6.310233 4.688700 2.216643 3.146160 17 H 8.299231 8.286544 7.090043 4.702546 3.298835 18 H 8.213178 8.232762 7.069712 4.700627 3.219732 19 H 7.285515 7.810954 7.088212 4.913673 2.163730 16 17 18 19 16 O 0.000000 17 H 2.670775 0.000000 18 H 2.719108 1.759486 0.000000 19 H 3.299349 1.777586 1.775579 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 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 4.485408 -1.523005 0.007383 2 6 0 3.527890 -0.345485 -0.005359 3 7 0 2.193763 -0.690185 -0.000405 4 6 0 1.059196 0.144219 0.000420 5 6 0 1.125159 1.540634 0.003245 6 6 0 -0.055355 2.274183 0.004485 7 6 0 -1.302054 1.658689 0.003215 8 6 0 -1.344604 0.272196 0.000608 9 6 0 -0.190152 -0.489318 -0.000872 10 1 0 -0.254450 -1.570589 -0.002880 11 35 0 -3.042755 -0.621732 -0.001031 12 1 0 -2.212965 2.240624 0.004103 13 1 0 -0.000686 3.356223 0.006483 14 1 0 2.085526 2.029530 0.003863 15 1 0 1.995005 -1.678180 0.001009 16 8 0 3.931010 0.801748 -0.011837 17 1 0 5.176925 -1.414895 -0.828678 18 1 0 5.072542 -1.480801 0.926472 19 1 0 3.997164 -2.496649 -0.055512 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0995761 0.3190562 0.2774433 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 793.2871128356 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 371 RedAO= T EigKep= 1.69D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163644/Gau-439157.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000389 -0.000091 -0.000026 Ang= 0.05 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) = -3013.94067167 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0015 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 0.000004543 0.000125026 -0.000021361 2 6 -0.000027147 0.000173425 -0.000027837 3 7 -0.000014866 -0.000119092 -0.000013393 4 6 0.000021189 0.000020340 -0.000015140 5 6 -0.000000082 -0.000011740 0.000026221 6 6 -0.000030199 -0.000000294 -0.000023945 7 6 0.000037462 -0.000008121 -0.000009936 8 6 -0.000009620 0.000003559 0.000029693 9 6 -0.000019248 0.000013540 -0.000013120 10 1 0.000002238 -0.000006081 0.000000774 11 35 0.000002310 -0.000001556 -0.000002568 12 1 -0.000004558 0.000005212 0.000001703 13 1 0.000002547 0.000001555 0.000001771 14 1 -0.000003346 -0.000003719 -0.000002771 15 1 0.000011669 0.000019694 -0.000007995 16 8 0.000014956 -0.000053947 0.000021331 17 1 0.000003290 -0.000062486 -0.000003944 18 1 0.000007130 -0.000046177 0.000026906 19 1 0.000001733 -0.000049137 0.000033611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173425 RMS 0.000038315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055778 RMS 0.000018952 Search for a local minimum. Step number 14 out of a maximum of 97 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 8 9 10 11 12 13 14 DE= -3.01D-06 DEPred=-1.20D-06 R= 2.51D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 1.7521D+00 4.3159D-01 Trust test= 2.51D+00 RLast= 1.44D-01 DXMaxT set to 1.04D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00011 0.00563 0.01675 0.01948 0.02047 Eigenvalues --- 0.02146 0.02175 0.02193 0.02213 0.02218 Eigenvalues --- 0.02236 0.02259 0.02284 0.04703 0.06473 Eigenvalues --- 0.08018 0.15774 0.15998 0.16000 0.16000 Eigenvalues --- 0.16012 0.16106 0.16740 0.17006 0.17350 Eigenvalues --- 0.22001 0.23158 0.23505 0.23566 0.24704 Eigenvalues --- 0.24999 0.26191 0.30282 0.30782 0.32091 Eigenvalues --- 0.32286 0.35488 0.35576 0.35623 0.35891 Eigenvalues --- 0.37981 0.42325 0.43232 0.45932 0.46271 Eigenvalues --- 0.46719 0.47196 0.47887 0.48641 0.52523 Eigenvalues --- 0.97604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.33662561D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.69299 -0.54344 -0.10717 -0.04238 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01204404 RMS(Int)= 0.00017616 Iteration 2 RMS(Cart)= 0.00018504 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86813 -0.00003 -0.00012 0.00002 -0.00010 2.86803 R2 2.06048 0.00005 0.00056 0.00002 0.00058 2.06106 R3 2.06252 -0.00005 -0.00053 -0.00002 -0.00054 2.06197 R4 2.06172 -0.00001 -0.00019 0.00005 -0.00013 2.06159 R5 2.60394 -0.00001 0.00000 -0.00006 -0.00005 2.60389 R6 2.29793 -0.00000 -0.00001 0.00000 -0.00000 2.29793 R7 2.66141 -0.00001 0.00006 -0.00007 -0.00001 2.66141 R8 1.90445 0.00001 -0.00006 0.00004 -0.00001 1.90443 R9 2.64179 0.00001 0.00003 -0.00001 0.00002 2.64181 R10 2.64713 -0.00001 -0.00001 -0.00002 -0.00003 2.64709 R11 2.62645 -0.00002 -0.00002 -0.00003 -0.00005 2.62640 R12 2.03646 0.00000 -0.00001 0.00002 0.00002 2.03648 R13 2.62739 0.00002 0.00003 0.00003 0.00006 2.62745 R14 2.04737 -0.00000 -0.00000 0.00000 -0.00000 2.04737 R15 2.62133 -0.00002 -0.00003 -0.00002 -0.00004 2.62129 R16 2.04266 0.00000 0.00000 -0.00000 0.00000 2.04266 R17 2.61347 0.00001 0.00001 0.00002 0.00003 2.61351 R18 3.62651 0.00000 0.00001 -0.00000 0.00001 3.62652 R19 2.04692 0.00000 0.00001 -0.00000 0.00001 2.04692 A1 1.89310 -0.00002 -0.00055 0.00023 -0.00032 1.89278 A2 1.89278 0.00001 -0.00062 0.00036 -0.00027 1.89251 A3 1.99276 -0.00005 0.00109 -0.00067 0.00042 1.99318 A4 1.87621 0.00002 -0.00068 0.00038 -0.00030 1.87591 A5 1.90509 -0.00001 -0.00098 -0.00008 -0.00107 1.90402 A6 1.90053 0.00004 0.00163 -0.00014 0.00149 1.90202 A7 2.00062 -0.00005 0.00047 -0.00024 0.00023 2.00084 A8 2.12099 0.00006 -0.00045 0.00031 -0.00014 2.12085 A9 2.16156 -0.00000 0.00000 -0.00007 -0.00007 2.16149 A10 2.25463 -0.00002 -0.00006 -0.00012 -0.00019 2.25444 A11 2.02216 0.00001 0.00016 -0.00000 0.00015 2.02231 A12 2.00639 0.00001 -0.00009 0.00013 0.00003 2.00642 A13 2.15771 -0.00001 0.00009 -0.00016 -0.00006 2.15765 A14 2.03817 0.00001 -0.00007 0.00012 0.00005 2.03822 A15 2.08731 -0.00000 -0.00003 0.00004 0.00001 2.08731 A16 2.07959 0.00000 0.00001 -0.00001 -0.00000 2.07958 A17 2.08888 -0.00000 -0.00001 -0.00001 -0.00003 2.08885 A18 2.11472 0.00000 0.00000 0.00003 0.00003 2.11475 A19 2.12700 0.00000 -0.00000 0.00000 -0.00000 2.12700 A20 2.07631 0.00000 0.00002 0.00001 0.00002 2.07633 A21 2.07987 -0.00000 -0.00001 -0.00001 -0.00002 2.07985 A22 2.06007 -0.00000 0.00000 -0.00000 0.00000 2.06007 A23 2.11450 -0.00000 -0.00001 -0.00003 -0.00004 2.11446 A24 2.10861 0.00001 0.00001 0.00003 0.00004 2.10865 A25 2.12324 -0.00000 -0.00001 0.00000 -0.00001 2.12323 A26 2.08603 0.00001 0.00000 0.00002 0.00003 2.08606 A27 2.07392 -0.00001 0.00001 -0.00003 -0.00002 2.07390 A28 2.08917 0.00000 0.00003 -0.00003 0.00000 2.08917 A29 2.09950 0.00000 -0.00003 0.00004 0.00001 2.09951 A30 2.09452 -0.00000 -0.00000 -0.00001 -0.00002 2.09450 D1 2.20314 -0.00005 -0.03748 -0.00097 -0.03845 2.16469 D2 -0.94516 -0.00000 -0.03557 0.00020 -0.03537 -0.98053 D3 -2.04742 -0.00003 -0.03891 -0.00021 -0.03912 -2.08654 D4 1.08747 0.00002 -0.03701 0.00097 -0.03604 1.05143 D5 0.07482 0.00000 -0.03655 -0.00058 -0.03712 0.03769 D6 -3.07348 0.00005 -0.03464 0.00060 -0.03404 -3.10752 D7 3.13288 0.00002 0.00402 0.00071 0.00473 3.13761 D8 -0.01107 0.00005 0.00032 0.00256 0.00288 -0.00819 D9 -0.00183 -0.00003 0.00207 -0.00050 0.00157 -0.00026 D10 3.13741 -0.00001 -0.00164 0.00135 -0.00029 3.13712 D11 -0.00620 0.00002 0.00175 0.00137 0.00312 -0.00308 D12 3.13610 0.00002 0.00174 0.00125 0.00299 3.13909 D13 3.13774 0.00000 0.00542 -0.00046 0.00496 -3.14049 D14 -0.00315 0.00000 0.00542 -0.00059 0.00483 0.00168 D15 -3.14106 0.00000 0.00003 -0.00007 -0.00005 -3.14110 D16 0.00113 0.00000 -0.00013 -0.00016 -0.00030 0.00083 D17 -0.00019 0.00000 0.00003 0.00006 0.00009 -0.00010 D18 -3.14119 0.00000 -0.00013 -0.00004 -0.00017 -3.14135 D19 3.14096 -0.00000 0.00015 0.00006 0.00021 3.14117 D20 -0.00049 -0.00000 0.00012 0.00006 0.00018 -0.00031 D21 0.00004 -0.00000 0.00015 -0.00006 0.00009 0.00013 D22 -3.14140 -0.00000 0.00011 -0.00006 0.00005 -3.14135 D23 0.00019 -0.00000 -0.00012 -0.00004 -0.00016 0.00003 D24 -3.14139 -0.00000 -0.00010 -0.00003 -0.00013 -3.14152 D25 3.14117 -0.00000 0.00004 0.00006 0.00010 3.14127 D26 -0.00040 -0.00000 0.00006 0.00007 0.00013 -0.00028 D27 -0.00002 -0.00000 0.00002 0.00002 0.00004 0.00002 D28 -3.14149 -0.00000 -0.00003 -0.00003 -0.00006 -3.14154 D29 3.14155 -0.00000 0.00001 0.00001 0.00002 3.14157 D30 0.00009 -0.00000 -0.00004 -0.00004 -0.00008 0.00001 D31 -0.00013 0.00000 0.00016 -0.00002 0.00014 0.00001 D32 3.14148 0.00000 0.00007 0.00000 0.00008 3.14155 D33 3.14133 0.00000 0.00021 0.00003 0.00024 3.14157 D34 -0.00025 0.00000 0.00012 0.00006 0.00017 -0.00007 D35 0.00012 0.00000 -0.00025 0.00004 -0.00021 -0.00008 D36 3.14157 0.00000 -0.00021 0.00004 -0.00017 3.14139 D37 -3.14148 -0.00000 -0.00016 0.00002 -0.00014 3.14156 D38 -0.00004 0.00000 -0.00012 0.00001 -0.00011 -0.00015 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.057218 0.001800 NO RMS Displacement 0.012045 0.001200 NO Predicted change in Energy=-6.686914D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002623 0.011157 -0.003281 2 6 0 0.021349 0.056279 1.513556 3 7 0 1.281243 0.011992 2.069763 4 6 0 1.655872 0.039552 3.427098 5 6 0 0.741351 0.125094 4.480996 6 6 0 1.214281 0.146248 5.787718 7 6 0 2.572669 0.084747 6.077855 8 6 0 3.462672 0.000322 5.017247 9 6 0 3.027444 -0.022995 3.704714 10 1 0 3.745962 -0.089260 2.896858 11 35 0 5.347253 -0.086729 5.368841 12 1 0 2.927726 0.101985 7.098661 13 1 0 0.502883 0.212532 6.602163 14 1 0 -0.314169 0.173064 4.269050 15 1 0 2.047474 -0.052584 1.418345 16 8 0 -1.003719 0.129721 2.163578 17 1 0 -0.627906 -0.826783 -0.313805 18 1 0 -0.474219 0.924952 -0.368222 19 1 0 0.981557 -0.088298 -0.463351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517697 0.000000 3 N 2.438405 1.377919 0.000000 4 C 3.810369 2.516663 1.408356 0.000000 5 C 4.547000 3.054315 2.473524 1.397987 0.000000 6 C 5.919018 4.438429 3.720982 2.403937 1.389833 7 C 6.604374 5.229041 4.211636 2.805186 2.430085 8 C 6.100335 4.911384 3.666938 2.407205 2.776458 9 C 4.788705 3.720762 2.392385 1.400782 2.418835 10 H 4.740546 3.975858 2.601764 2.160144 3.403400 11 Br 7.582245 6.576392 5.236993 4.172841 4.695474 12 H 7.683279 6.296231 5.292336 3.886114 3.410710 13 H 6.627818 5.113728 4.603120 3.382357 2.136320 14 H 4.286733 2.778301 2.721791 2.146571 1.077657 15 H 2.495592 2.031280 1.007782 2.048641 3.334270 16 O 2.389880 1.216013 2.289916 2.945852 2.900985 17 H 1.090664 2.130863 3.166985 4.467722 5.076520 18 H 1.091149 2.131025 3.139890 4.441360 5.062835 19 H 1.090947 2.202512 2.552750 3.950524 4.954775 6 7 8 9 10 6 C 0.000000 7 C 1.390388 0.000000 8 C 2.381214 1.387127 0.000000 9 C 2.766787 2.418724 1.383007 0.000000 10 H 3.849928 3.394943 2.141105 1.083186 0.000000 11 Br 4.160672 2.868871 1.919074 2.855678 2.945308 12 H 2.157874 1.080929 2.151462 3.397711 4.285002 13 H 1.083421 2.138981 3.364126 3.850206 4.933348 14 H 2.154816 3.407845 3.854110 3.394597 4.293761 15 H 4.452547 4.691026 3.867517 2.487710 2.252156 16 O 4.249023 5.302277 5.301775 4.318414 4.810938 17 H 6.447405 7.206101 6.770307 5.491462 5.475675 18 H 6.430631 7.179232 6.734785 5.454269 5.431325 19 H 6.259795 6.734163 6.016705 4.643563 4.351199 11 12 13 14 15 11 Br 0.000000 12 H 2.980269 0.000000 13 H 5.007850 2.477619 0.000000 14 H 5.773104 4.303677 2.472357 0.000000 15 H 5.147439 5.750194 5.415535 3.708745 0.000000 16 O 7.117262 6.309681 4.688042 2.215935 3.146170 17 H 8.279051 8.273439 7.084453 4.701137 3.279845 18 H 8.235710 8.246505 7.074499 4.700557 3.241347 19 H 7.285174 7.810749 7.088096 4.913535 2.162922 16 17 18 19 16 O 0.000000 17 H 2.682082 0.000000 18 H 2.706063 1.759305 0.000000 19 H 3.299941 1.777103 1.776234 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 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 4.485687 -1.522727 0.003519 2 6 0 3.527771 -0.345543 -0.002538 3 7 0 2.193718 -0.690449 -0.000195 4 6 0 1.059179 0.143989 0.000019 5 6 0 1.125273 1.540412 0.001311 6 6 0 -0.055153 2.274053 0.002008 7 6 0 -1.301934 1.658655 0.001491 8 6 0 -1.344610 0.272185 0.000266 9 6 0 -0.190207 -0.489434 -0.000422 10 1 0 -0.254614 -1.570703 -0.001191 11 35 0 -3.042823 -0.621636 -0.000418 12 1 0 -2.212770 2.240708 0.001995 13 1 0 -0.000415 3.356090 0.002941 14 1 0 2.085706 2.029197 0.001429 15 1 0 1.994964 -1.678436 -0.002188 16 8 0 3.930644 0.801790 -0.005154 17 1 0 5.152296 -1.429672 -0.854689 18 1 0 5.099755 -1.463223 0.903511 19 1 0 3.996669 -2.497407 -0.028515 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0999136 0.3190530 0.2774456 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 793.2948156966 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 371 RedAO= T EigKep= 1.69D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163644/Gau-439157.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000207 -0.000057 0.000000 Ang= 0.02 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) = -3013.94067249 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0015 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 -0.000092743 0.000014952 -0.000001219 2 6 0.000005028 0.000085059 -0.000012355 3 7 -0.000011248 -0.000118873 -0.000000184 4 6 0.000016977 0.000024020 -0.000006201 5 6 -0.000007394 -0.000006227 0.000020544 6 6 -0.000004722 -0.000001531 -0.000007334 7 6 0.000012764 -0.000001487 -0.000002768 8 6 -0.000005949 0.000002049 0.000014815 9 6 -0.000009123 -0.000001804 -0.000011175 10 1 0.000000247 -0.000002603 0.000001315 11 35 0.000000676 -0.000000097 -0.000001502 12 1 -0.000001625 0.000000827 0.000000602 13 1 0.000001130 -0.000000320 0.000001456 14 1 0.000008375 0.000003348 0.000003440 15 1 0.000010578 0.000053577 -0.000015077 16 8 -0.000009539 -0.000012303 0.000008034 17 1 0.000023689 -0.000024558 -0.000003593 18 1 0.000029012 -0.000004793 -0.000009936 19 1 0.000033866 -0.000009236 0.000021137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118873 RMS 0.000026519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067507 RMS 0.000017566 Search for a local minimum. Step number 15 out of a maximum of 97 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 8 9 10 11 12 13 14 15 DE= -8.23D-07 DEPred=-6.69D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 9.06D-02 DXMaxT set to 1.04D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00009 0.00595 0.01468 0.01952 0.02107 Eigenvalues --- 0.02166 0.02193 0.02211 0.02218 0.02235 Eigenvalues --- 0.02258 0.02283 0.02288 0.04497 0.06309 Eigenvalues --- 0.08134 0.15604 0.15998 0.16000 0.16000 Eigenvalues --- 0.16012 0.16079 0.16825 0.17124 0.17359 Eigenvalues --- 0.22000 0.23210 0.23505 0.23559 0.24714 Eigenvalues --- 0.24999 0.26237 0.30314 0.30962 0.32266 Eigenvalues --- 0.32493 0.35428 0.35576 0.35624 0.35890 Eigenvalues --- 0.38041 0.42330 0.43234 0.45929 0.46268 Eigenvalues --- 0.46717 0.47048 0.47952 0.48689 0.52864 Eigenvalues --- 0.97650 Eigenvalue 1 is 8.59D-05 Eigenvector: D3 D1 D5 D4 D2 1 -0.42651 -0.41939 -0.41181 -0.40120 -0.39408 D6 D7 D13 D14 D8 1 -0.38650 0.04778 0.03429 0.03279 0.03107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.24003822D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.25309 -2.00000 0.49749 0.24942 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00685719 RMS(Int)= 0.00005685 Iteration 2 RMS(Cart)= 0.00005994 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86803 -0.00001 0.00000 -0.00000 0.00000 2.86803 R2 2.06106 0.00001 0.00016 0.00012 0.00028 2.06134 R3 2.06197 -0.00001 -0.00012 -0.00019 -0.00031 2.06166 R4 2.06159 0.00002 -0.00000 0.00007 0.00006 2.06165 R5 2.60389 0.00001 -0.00010 0.00014 0.00004 2.60393 R6 2.29793 0.00001 0.00001 -0.00000 0.00001 2.29794 R7 2.66141 0.00002 -0.00006 0.00009 0.00003 2.66144 R8 1.90443 0.00001 0.00002 0.00001 0.00003 1.90446 R9 2.64181 0.00002 -0.00002 0.00008 0.00006 2.64187 R10 2.64709 -0.00001 -0.00003 -0.00001 -0.00004 2.64705 R11 2.62640 -0.00000 -0.00003 -0.00000 -0.00004 2.62636 R12 2.03648 -0.00001 0.00003 -0.00005 -0.00002 2.03646 R13 2.62745 0.00000 0.00003 0.00001 0.00004 2.62750 R14 2.04737 0.00000 0.00000 -0.00000 0.00000 2.04737 R15 2.62129 -0.00001 -0.00002 -0.00004 -0.00005 2.62124 R16 2.04266 0.00000 -0.00000 0.00000 -0.00000 2.04266 R17 2.61351 0.00001 0.00003 0.00001 0.00004 2.61355 R18 3.62652 0.00000 -0.00001 0.00002 0.00001 3.62653 R19 2.04692 -0.00000 -0.00000 0.00000 -0.00000 2.04692 A1 1.89278 0.00001 0.00019 -0.00018 0.00000 1.89278 A2 1.89251 0.00004 0.00004 0.00025 0.00029 1.89280 A3 1.99318 -0.00007 -0.00014 -0.00033 -0.00047 1.99271 A4 1.87591 0.00002 0.00007 0.00020 0.00027 1.87618 A5 1.90402 0.00000 -0.00028 -0.00045 -0.00073 1.90329 A6 1.90202 0.00000 0.00013 0.00055 0.00068 1.90270 A7 2.00084 -0.00007 0.00005 -0.00031 -0.00025 2.00059 A8 2.12085 0.00004 0.00004 0.00015 0.00019 2.12104 A9 2.16149 0.00003 -0.00009 0.00016 0.00007 2.16156 A10 2.25444 0.00005 -0.00022 0.00038 0.00017 2.25461 A11 2.02231 -0.00003 0.00006 -0.00015 -0.00009 2.02223 A12 2.00642 -0.00002 0.00015 -0.00023 -0.00007 2.00635 A13 2.15765 0.00003 -0.00018 0.00026 0.00008 2.15773 A14 2.03822 -0.00002 0.00013 -0.00018 -0.00005 2.03818 A15 2.08731 -0.00001 0.00005 -0.00008 -0.00003 2.08728 A16 2.07958 0.00000 -0.00002 0.00003 0.00001 2.07959 A17 2.08885 0.00000 -0.00002 0.00001 -0.00001 2.08884 A18 2.11475 -0.00000 0.00004 -0.00004 0.00000 2.11475 A19 2.12700 0.00000 -0.00000 0.00001 0.00001 2.12702 A20 2.07633 0.00000 0.00001 0.00001 0.00002 2.07636 A21 2.07985 -0.00000 -0.00001 -0.00002 -0.00004 2.07981 A22 2.06007 -0.00000 0.00001 -0.00002 -0.00002 2.06006 A23 2.11446 -0.00000 -0.00004 0.00001 -0.00003 2.11443 A24 2.10865 0.00000 0.00003 0.00002 0.00005 2.10870 A25 2.12323 0.00000 -0.00000 0.00001 0.00001 2.12323 A26 2.08606 0.00000 0.00003 0.00000 0.00003 2.08609 A27 2.07390 -0.00000 -0.00003 -0.00001 -0.00003 2.07387 A28 2.08917 0.00001 -0.00003 0.00006 0.00002 2.08919 A29 2.09951 -0.00000 0.00005 -0.00004 0.00001 2.09952 A30 2.09450 -0.00000 -0.00001 -0.00002 -0.00003 2.09447 D1 2.16469 -0.00004 -0.01427 -0.00871 -0.02298 2.14171 D2 -0.98053 -0.00001 -0.01248 -0.00822 -0.02070 -1.00123 D3 -2.08654 0.00001 -0.01406 -0.00844 -0.02250 -2.10904 D4 1.05143 0.00003 -0.01227 -0.00795 -0.02022 1.03121 D5 0.03769 -0.00001 -0.01395 -0.00777 -0.02173 0.01597 D6 -3.10752 0.00002 -0.01217 -0.00728 -0.01945 -3.12697 D7 3.13761 0.00002 0.00183 0.00046 0.00230 3.13991 D8 -0.00819 0.00004 0.00351 0.00123 0.00473 -0.00346 D9 -0.00026 -0.00001 -0.00000 -0.00004 -0.00004 -0.00030 D10 3.13712 0.00002 0.00167 0.00072 0.00240 3.13952 D11 -0.00308 0.00001 0.00149 0.00153 0.00302 -0.00006 D12 3.13909 0.00001 0.00134 0.00124 0.00258 -3.14151 D13 -3.14049 -0.00001 -0.00017 0.00078 0.00060 -3.13989 D14 0.00168 -0.00002 -0.00032 0.00048 0.00016 0.00184 D15 -3.14110 -0.00000 -0.00008 -0.00024 -0.00032 -3.14142 D16 0.00083 -0.00000 -0.00022 -0.00032 -0.00054 0.00029 D17 -0.00010 0.00000 0.00008 0.00006 0.00013 0.00003 D18 -3.14135 -0.00000 -0.00007 -0.00002 -0.00009 -3.14144 D19 3.14117 0.00000 0.00008 0.00025 0.00033 3.14150 D20 -0.00031 0.00000 0.00008 0.00016 0.00024 -0.00007 D21 0.00013 -0.00000 -0.00006 -0.00003 -0.00010 0.00003 D22 -3.14135 -0.00000 -0.00007 -0.00012 -0.00019 -3.14153 D23 0.00003 0.00000 -0.00006 -0.00000 -0.00006 -0.00003 D24 -3.14152 -0.00000 -0.00005 -0.00003 -0.00008 3.14158 D25 3.14127 0.00000 0.00009 0.00008 0.00016 3.14144 D26 -0.00028 0.00000 0.00010 0.00004 0.00014 -0.00014 D27 0.00002 -0.00000 0.00003 -0.00008 -0.00005 -0.00003 D28 -3.14154 -0.00000 -0.00004 -0.00003 -0.00007 3.14158 D29 3.14157 -0.00000 0.00002 -0.00004 -0.00002 3.14154 D30 0.00001 -0.00000 -0.00005 0.00001 -0.00004 -0.00003 D31 0.00001 0.00000 -0.00002 0.00010 0.00009 0.00010 D32 3.14155 0.00000 0.00001 0.00009 0.00010 -3.14153 D33 3.14157 -0.00000 0.00005 0.00005 0.00010 -3.14151 D34 -0.00007 0.00000 0.00008 0.00004 0.00012 0.00005 D35 -0.00008 0.00000 0.00003 -0.00005 -0.00001 -0.00010 D36 3.14139 0.00000 0.00004 0.00004 0.00007 3.14147 D37 3.14156 0.00000 0.00001 -0.00004 -0.00003 3.14153 D38 -0.00015 0.00000 0.00001 0.00005 0.00006 -0.00009 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.030386 0.001800 NO RMS Displacement 0.006857 0.001200 NO Predicted change in Energy=-1.118001D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002430 0.011108 -0.003323 2 6 0 0.021247 0.060765 1.513377 3 7 0 1.280897 0.012365 2.069841 4 6 0 1.655636 0.039821 3.427166 5 6 0 0.741308 0.126221 4.481202 6 6 0 1.214401 0.146790 5.787854 7 6 0 2.572772 0.083804 6.077857 8 6 0 3.462540 -0.001582 5.017166 9 6 0 3.027137 -0.024312 3.704656 10 1 0 3.745515 -0.091426 2.896745 11 35 0 5.347071 -0.090867 5.368489 12 1 0 2.927919 0.100665 7.098638 13 1 0 0.503187 0.213820 6.602399 14 1 0 -0.314165 0.175494 4.269372 15 1 0 2.047067 -0.053449 1.418452 16 8 0 -1.003699 0.138560 2.163094 17 1 0 -0.612414 -0.839125 -0.311380 18 1 0 -0.490298 0.915096 -0.370796 19 1 0 0.983408 -0.072747 -0.463026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517697 0.000000 3 N 2.438225 1.377939 0.000000 4 C 3.810283 2.516795 1.408372 0.000000 5 C 4.547237 3.054630 2.473617 1.398018 0.000000 6 C 5.919191 4.438713 3.721037 2.403951 1.389812 7 C 6.604370 5.229273 4.211678 2.805216 2.430096 8 C 6.100122 4.911509 3.666944 2.407221 2.776453 9 C 4.788386 3.720796 2.392346 1.400760 2.418822 10 H 4.740042 3.975807 2.601707 2.160130 3.403400 11 Br 7.581815 6.576419 5.236936 4.172829 4.695472 12 H 7.683281 6.296466 5.292379 3.886144 3.410702 13 H 6.628144 5.114083 4.603205 3.382384 2.136317 14 H 4.287204 2.778700 2.721906 2.146588 1.077648 15 H 2.495205 2.031256 1.007797 2.048621 3.334325 16 O 2.390009 1.216018 2.289979 2.946132 2.901522 17 H 1.090814 2.130978 3.159095 4.460193 5.072801 18 H 1.090984 2.131119 3.147820 4.449231 5.067649 19 H 1.090980 2.202214 2.551698 3.949450 4.954150 6 7 8 9 10 6 C 0.000000 7 C 1.390411 0.000000 8 C 2.381198 1.387098 0.000000 9 C 2.766768 2.418722 1.383030 0.000000 10 H 3.849909 3.394923 2.141105 1.083186 0.000000 11 Br 4.160686 2.868875 1.919077 2.855672 2.945251 12 H 2.157875 1.080929 2.151465 3.397731 4.285005 13 H 1.083421 2.138979 3.364094 3.850188 4.933329 14 H 2.154792 3.407849 3.854096 3.394574 4.293758 15 H 4.452539 4.690976 3.867427 2.487593 2.252003 16 O 4.249579 5.302784 5.302137 4.318632 4.811047 17 H 6.442821 7.198580 6.760187 5.480767 5.462844 18 H 6.436246 7.187390 6.745025 5.464811 5.443530 19 H 6.258998 6.733033 6.015286 4.642063 4.349442 11 12 13 14 15 11 Br 0.000000 12 H 2.980335 0.000000 13 H 5.007852 2.477576 0.000000 14 H 5.773093 4.303656 2.472357 0.000000 15 H 5.147254 5.750145 5.415561 3.708851 0.000000 16 O 7.117547 6.310202 4.688688 2.216580 3.146193 17 H 8.266575 8.265926 7.081921 4.701244 3.268401 18 H 8.247802 8.254693 7.078436 4.702042 3.252339 19 H 7.283436 7.809607 7.087522 4.913340 2.161412 16 17 18 19 16 O 0.000000 17 H 2.689237 0.000000 18 H 2.699480 1.759469 0.000000 19 H 3.299963 1.776790 1.776556 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 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 4.485310 -1.523104 0.001247 2 6 0 3.527878 -0.345512 -0.000718 3 7 0 2.193752 -0.690218 -0.000688 4 6 0 1.059190 0.144216 -0.000393 5 6 0 1.125160 1.540677 0.000001 6 6 0 -0.055310 2.274210 0.000473 7 6 0 -1.302068 1.658713 0.000527 8 6 0 -1.344623 0.272268 0.000057 9 6 0 -0.190140 -0.489270 -0.000342 10 1 0 -0.254494 -1.570542 -0.000588 11 35 0 -3.042737 -0.621751 0.000010 12 1 0 -2.212925 2.240732 0.000910 13 1 0 -0.000688 3.356253 0.000789 14 1 0 2.085546 2.029536 -0.000181 15 1 0 1.994933 -1.678207 -0.002516 16 8 0 3.931011 0.801739 -0.000784 17 1 0 5.137240 -1.439395 -0.869302 18 1 0 5.114457 -1.455082 0.889950 19 1 0 3.994986 -2.497580 -0.013451 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0995267 0.3190611 0.2774448 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 793.2888392101 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 371 RedAO= T EigKep= 1.69D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163644/Gau-439157.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000114 -0.000033 0.000002 Ang= 0.01 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) = -3013.94067294 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0015 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 -0.000037030 -0.000026449 0.000007185 2 6 0.000002278 0.000015686 0.000007184 3 7 0.000001912 -0.000050542 0.000014205 4 6 -0.000004440 0.000007826 -0.000001657 5 6 0.000001353 -0.000003117 -0.000015090 6 6 0.000006479 0.000001755 0.000005970 7 6 -0.000009977 -0.000000196 0.000002746 8 6 0.000003000 0.000001272 -0.000007850 9 6 0.000006061 -0.000004833 0.000003846 10 1 -0.000000256 0.000000524 0.000000347 11 35 -0.000000596 0.000001030 0.000000429 12 1 0.000001057 -0.000001716 -0.000000481 13 1 -0.000001129 -0.000000580 -0.000000633 14 1 -0.000003681 0.000005231 -0.000001498 15 1 -0.000001454 0.000031675 0.000001066 16 8 0.000012222 0.000004974 0.000002474 17 1 0.000009349 0.000003288 -0.000002791 18 1 0.000013571 0.000003649 -0.000012063 19 1 0.000001283 0.000010522 -0.000003387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050542 RMS 0.000011588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018514 RMS 0.000006700 Search for a local minimum. Step number 16 out of a maximum of 97 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 9 10 11 12 13 14 15 16 DE= -4.50D-07 DEPred=-1.12D-07 R= 4.03D+00 Trust test= 4.03D+00 RLast= 5.27D-02 DXMaxT set to 1.04D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00007 0.00588 0.01086 0.01926 0.02043 Eigenvalues --- 0.02138 0.02175 0.02195 0.02213 0.02218 Eigenvalues --- 0.02238 0.02260 0.02285 0.04542 0.06597 Eigenvalues --- 0.07508 0.15654 0.15997 0.16000 0.16000 Eigenvalues --- 0.16012 0.16088 0.16406 0.16995 0.17352 Eigenvalues --- 0.22001 0.23099 0.23499 0.23554 0.24722 Eigenvalues --- 0.24998 0.26074 0.30374 0.30823 0.32255 Eigenvalues --- 0.32681 0.35576 0.35607 0.35624 0.35892 Eigenvalues --- 0.38179 0.42327 0.43234 0.45935 0.46259 Eigenvalues --- 0.46724 0.47257 0.47955 0.49004 0.52706 Eigenvalues --- 0.97664 Eigenvalue 1 is 6.79D-05 Eigenvector: D3 D1 D5 D4 D2 1 -0.42570 -0.42226 -0.41371 -0.39771 -0.39427 D6 D8 D7 D11 D10 1 -0.38573 0.04896 0.04588 0.02132 0.02024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.44576390D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.80436 -1.18980 0.60655 -0.22111 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00531293 RMS(Int)= 0.00003474 Iteration 2 RMS(Cart)= 0.00003631 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86803 0.00001 -0.00001 0.00002 0.00001 2.86805 R2 2.06134 -0.00001 0.00019 -0.00002 0.00017 2.06151 R3 2.06166 0.00000 -0.00020 0.00001 -0.00019 2.06147 R4 2.06165 0.00000 0.00002 -0.00004 -0.00001 2.06164 R5 2.60393 -0.00000 0.00005 -0.00007 -0.00002 2.60391 R6 2.29794 -0.00001 0.00001 -0.00001 -0.00000 2.29794 R7 2.66144 -0.00001 0.00006 -0.00008 -0.00002 2.66142 R8 1.90446 -0.00000 -0.00000 -0.00001 -0.00001 1.90445 R9 2.64187 -0.00001 0.00005 -0.00006 -0.00001 2.64186 R10 2.64705 0.00000 -0.00003 0.00003 -0.00001 2.64705 R11 2.62636 0.00000 -0.00002 0.00002 -0.00000 2.62636 R12 2.03646 0.00000 -0.00002 0.00003 0.00001 2.03647 R13 2.62750 -0.00000 0.00003 -0.00002 0.00001 2.62750 R14 2.04737 0.00000 -0.00000 0.00000 0.00000 2.04737 R15 2.62124 0.00001 -0.00004 0.00004 0.00000 2.62124 R16 2.04266 -0.00000 0.00000 -0.00000 0.00000 2.04266 R17 2.61355 -0.00000 0.00003 -0.00002 0.00001 2.61355 R18 3.62653 -0.00000 0.00001 -0.00001 -0.00000 3.62653 R19 2.04692 -0.00000 -0.00000 -0.00000 -0.00000 2.04692 A1 1.89278 0.00001 -0.00006 0.00012 0.00006 1.89284 A2 1.89280 0.00002 0.00001 -0.00000 0.00001 1.89281 A3 1.99271 -0.00000 0.00001 0.00006 0.00007 1.99278 A4 1.87618 -0.00000 0.00000 -0.00001 -0.00001 1.87617 A5 1.90329 -0.00000 -0.00048 0.00008 -0.00040 1.90289 A6 1.90270 -0.00002 0.00051 -0.00025 0.00026 1.90296 A7 2.00059 0.00001 -0.00003 0.00015 0.00012 2.00071 A8 2.12104 0.00000 -0.00004 -0.00001 -0.00006 2.12098 A9 2.16156 -0.00002 0.00008 -0.00014 -0.00006 2.16150 A10 2.25461 -0.00002 0.00017 -0.00026 -0.00009 2.25452 A11 2.02223 0.00001 -0.00006 0.00011 0.00005 2.02228 A12 2.00635 0.00001 -0.00010 0.00015 0.00004 2.00639 A13 2.15773 -0.00002 0.00012 -0.00019 -0.00007 2.15765 A14 2.03818 0.00001 -0.00009 0.00014 0.00005 2.03823 A15 2.08728 0.00001 -0.00003 0.00006 0.00002 2.08731 A16 2.07959 -0.00000 0.00001 -0.00002 -0.00001 2.07958 A17 2.08884 -0.00000 -0.00000 -0.00001 -0.00001 2.08884 A18 2.11475 0.00000 -0.00001 0.00002 0.00001 2.11477 A19 2.12702 -0.00000 0.00001 -0.00001 -0.00001 2.12701 A20 2.07636 -0.00000 0.00002 -0.00002 0.00000 2.07636 A21 2.07981 0.00000 -0.00003 0.00003 0.00000 2.07981 A22 2.06006 0.00000 -0.00001 0.00002 0.00001 2.06007 A23 2.11443 0.00000 -0.00002 0.00001 -0.00001 2.11442 A24 2.10870 -0.00000 0.00003 -0.00003 -0.00000 2.10870 A25 2.12323 -0.00000 0.00000 -0.00000 -0.00000 2.12323 A26 2.08609 -0.00000 0.00002 -0.00001 0.00001 2.08609 A27 2.07387 0.00000 -0.00002 0.00002 -0.00000 2.07387 A28 2.08919 -0.00000 0.00003 -0.00004 -0.00002 2.08918 A29 2.09952 0.00000 -0.00000 0.00002 0.00002 2.09954 A30 2.09447 0.00000 -0.00002 0.00002 0.00000 2.09447 D1 2.14171 -0.00001 -0.01676 -0.00001 -0.01677 2.12494 D2 -1.00123 -0.00000 -0.01548 0.00013 -0.01535 -1.01658 D3 -2.10904 0.00001 -0.01678 0.00004 -0.01674 -2.12578 D4 1.03121 0.00001 -0.01551 0.00018 -0.01533 1.01588 D5 0.01597 -0.00001 -0.01611 -0.00024 -0.01635 -0.00038 D6 -3.12697 -0.00000 -0.01483 -0.00010 -0.01493 3.14128 D7 3.13991 0.00000 0.00102 0.00047 0.00148 3.14139 D8 -0.00346 0.00002 0.00299 0.00033 0.00332 -0.00014 D9 -0.00030 -0.00000 -0.00029 0.00032 0.00003 -0.00027 D10 3.13952 0.00001 0.00168 0.00019 0.00187 3.14138 D11 -0.00006 0.00000 0.00147 -0.00044 0.00103 0.00097 D12 -3.14151 0.00000 0.00118 -0.00029 0.00089 -3.14063 D13 -3.13989 -0.00001 -0.00049 -0.00030 -0.00079 -3.14068 D14 0.00184 -0.00001 -0.00078 -0.00016 -0.00094 0.00090 D15 -3.14142 -0.00000 -0.00017 0.00002 -0.00015 -3.14158 D16 0.00029 -0.00000 -0.00026 -0.00007 -0.00032 -0.00003 D17 0.00003 -0.00000 0.00012 -0.00013 -0.00001 0.00002 D18 -3.14144 -0.00000 0.00004 -0.00021 -0.00017 3.14157 D19 3.14150 0.00000 0.00015 -0.00003 0.00013 -3.14156 D20 -0.00007 0.00000 0.00007 0.00003 0.00010 0.00003 D21 0.00003 0.00000 -0.00012 0.00011 -0.00001 0.00002 D22 -3.14153 0.00000 -0.00021 0.00017 -0.00003 -3.14157 D23 -0.00003 0.00000 -0.00003 0.00001 -0.00002 -0.00005 D24 3.14158 0.00000 -0.00006 0.00004 -0.00001 3.14157 D25 3.14144 0.00000 0.00006 0.00010 0.00015 3.14159 D26 -0.00014 0.00000 0.00003 0.00013 0.00016 0.00002 D27 -0.00003 0.00000 -0.00007 0.00012 0.00006 0.00003 D28 3.14158 0.00000 -0.00005 0.00006 0.00000 3.14158 D29 3.14154 0.00000 -0.00004 0.00009 0.00005 -3.14159 D30 -0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00003 D31 0.00010 -0.00000 0.00007 -0.00015 -0.00008 0.00002 D32 -3.14153 -0.00000 0.00009 -0.00015 -0.00005 -3.14158 D33 -3.14151 -0.00000 0.00005 -0.00008 -0.00002 -3.14154 D34 0.00005 -0.00000 0.00008 -0.00008 -0.00000 0.00005 D35 -0.00010 0.00000 0.00002 0.00003 0.00005 -0.00004 D36 3.14147 0.00000 0.00011 -0.00003 0.00008 3.14155 D37 3.14153 0.00000 -0.00000 0.00003 0.00003 3.14156 D38 -0.00009 0.00000 0.00008 -0.00003 0.00005 -0.00004 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.024819 0.001800 NO RMS Displacement 0.005313 0.001200 NO Predicted change in Energy=-8.511816D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002589 0.011065 -0.003271 2 6 0 0.021522 0.063352 1.513341 3 7 0 1.281083 0.012703 2.069783 4 6 0 1.655790 0.040004 3.427108 5 6 0 0.741430 0.127466 4.481023 6 6 0 1.214393 0.147595 5.787726 7 6 0 2.572665 0.083122 6.077882 8 6 0 3.462466 -0.003249 5.017299 9 6 0 3.027189 -0.025603 3.704738 10 1 0 3.745583 -0.093582 2.896915 11 35 0 5.346862 -0.094509 5.368837 12 1 0 2.927712 0.099651 7.098704 13 1 0 0.503163 0.215463 6.602188 14 1 0 -0.313958 0.178035 4.269046 15 1 0 2.047221 -0.053239 1.418382 16 8 0 -1.003207 0.143476 2.163114 17 1 0 -0.600726 -0.848252 -0.309665 18 1 0 -0.503432 0.907415 -0.371705 19 1 0 0.983930 -0.059918 -0.463664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517704 0.000000 3 N 2.438313 1.377928 0.000000 4 C 3.810323 2.516720 1.408361 0.000000 5 C 4.547088 3.054426 2.473555 1.398013 0.000000 6 C 5.919066 4.438515 3.720987 2.403940 1.389810 7 C 6.604359 5.229126 4.211651 2.805196 2.430092 8 C 6.100241 4.911441 3.666952 2.407210 2.776457 9 C 4.788553 3.720775 2.392370 1.400757 2.418831 10 H 4.740340 3.975869 2.601770 2.160136 3.403409 11 Br 7.582039 6.576398 5.236966 4.172819 4.695475 12 H 7.683265 6.296311 5.292352 3.886124 3.410697 13 H 6.627945 5.113852 4.603147 3.382376 2.136318 14 H 4.286901 2.778419 2.721810 2.146583 1.077653 15 H 2.495387 2.031272 1.007789 2.048632 3.334294 16 O 2.389978 1.216016 2.289933 2.945955 2.901159 17 H 1.090904 2.131095 3.153446 4.454698 5.069921 18 H 1.090885 2.131060 3.153707 4.454842 5.070204 19 H 1.090972 2.202265 2.551848 3.949619 4.954176 6 7 8 9 10 6 C 0.000000 7 C 1.390414 0.000000 8 C 2.381207 1.387099 0.000000 9 C 2.766779 2.418724 1.383033 0.000000 10 H 3.849919 3.394924 2.141108 1.083185 0.000000 11 Br 4.160695 2.868879 1.919077 2.855670 2.945249 12 H 2.157874 1.080929 2.151464 3.397733 4.285007 13 H 1.083421 2.138984 3.364102 3.850199 4.933340 14 H 2.154803 3.407858 3.854106 3.394581 4.293763 15 H 4.452539 4.691015 3.867508 2.487675 2.252137 16 O 4.249187 5.302445 5.301900 4.318482 4.810995 17 H 6.439297 7.192957 6.752785 5.473020 5.453630 18 H 6.439476 7.192983 6.752705 5.472951 5.453439 19 H 6.259078 6.733229 6.015589 4.642377 4.349869 11 12 13 14 15 11 Br 0.000000 12 H 2.980341 0.000000 13 H 5.007860 2.477575 0.000000 14 H 5.773102 4.303665 2.472375 0.000000 15 H 5.147370 5.750191 5.415548 3.708765 0.000000 16 O 7.117351 6.309841 4.688253 2.216125 3.146178 17 H 8.257561 8.260286 7.079814 4.701074 3.260340 18 H 8.257337 8.260281 7.080057 4.701539 3.260843 19 H 7.283848 7.809812 7.087541 4.913215 2.161650 16 17 18 19 16 O 0.000000 17 H 2.694467 0.000000 18 H 2.694195 1.759455 0.000000 19 H 3.300007 1.776603 1.776636 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 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 4.485509 -1.522904 -0.000025 2 6 0 3.527818 -0.345511 0.000221 3 7 0 2.193737 -0.690349 -0.000594 4 6 0 1.059177 0.144070 -0.000408 5 6 0 1.125236 1.540521 -0.000424 6 6 0 -0.055189 2.274120 -0.000214 7 6 0 -1.301981 1.658685 -0.000045 8 6 0 -1.344618 0.272242 -0.000058 9 6 0 -0.190176 -0.489364 -0.000209 10 1 0 -0.254591 -1.570632 -0.000171 11 35 0 -3.042779 -0.621686 0.000158 12 1 0 -2.212805 2.240756 0.000128 13 1 0 -0.000511 3.356161 -0.000202 14 1 0 2.085662 2.029314 -0.000556 15 1 0 1.994969 -1.678342 -0.001391 16 8 0 3.930769 0.801801 0.001006 17 1 0 5.126230 -1.446638 -0.879645 18 1 0 5.125966 -1.447174 0.879811 19 1 0 3.995366 -2.497573 -0.000440 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0997316 0.3190588 0.2774467 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 793.2930819834 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 371 RedAO= T EigKep= 1.68D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163644/Gau-439157.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000097 -0.000025 0.000001 Ang= 0.01 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) = -3013.94067303 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0015 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 -0.000023360 -0.000009123 0.000003260 2 6 -0.000006700 -0.000010687 0.000000621 3 7 0.000004444 -0.000002589 0.000000741 4 6 -0.000007598 0.000001897 -0.000000429 5 6 -0.000000919 0.000001050 -0.000002402 6 6 0.000010084 -0.000001655 0.000006773 7 6 -0.000010598 0.000003646 0.000004284 8 6 0.000001334 -0.000001481 -0.000009168 9 6 0.000006133 -0.000003988 0.000005191 10 1 -0.000000659 0.000000518 -0.000000717 11 35 -0.000000414 0.000000488 0.000000873 12 1 0.000001562 -0.000001476 -0.000000579 13 1 -0.000000657 -0.000000257 -0.000000627 14 1 0.000003846 0.000001093 0.000002607 15 1 0.000002088 0.000007365 -0.000004101 16 8 -0.000002337 0.000005700 -0.000003231 17 1 0.000006450 0.000000454 0.000000384 18 1 0.000005894 0.000006336 -0.000005402 19 1 0.000011406 0.000002707 0.000001922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023360 RMS 0.000005619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021260 RMS 0.000005662 Search for a local minimum. Step number 17 out of a maximum of 97 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 9 10 11 12 13 14 15 16 17 DE= -8.98D-08 DEPred=-8.51D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 3.93D-02 DXMaxT set to 1.04D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00458 0.01044 0.01911 0.02012 Eigenvalues --- 0.02132 0.02173 0.02194 0.02213 0.02218 Eigenvalues --- 0.02237 0.02260 0.02285 0.04623 0.06393 Eigenvalues --- 0.07503 0.15566 0.16000 0.16000 0.16003 Eigenvalues --- 0.16014 0.16091 0.16434 0.16993 0.17351 Eigenvalues --- 0.22001 0.23104 0.23496 0.23533 0.24625 Eigenvalues --- 0.25004 0.25951 0.30370 0.30885 0.32244 Eigenvalues --- 0.32563 0.35576 0.35623 0.35648 0.35892 Eigenvalues --- 0.38479 0.42345 0.43248 0.45981 0.46267 Eigenvalues --- 0.46749 0.47290 0.48066 0.49203 0.53144 Eigenvalues --- 0.97652 Eigenvalue 1 is 6.48D-05 Eigenvector: D3 D1 D5 D4 D2 1 0.42479 0.42258 0.41258 0.39768 0.39547 D6 D7 D8 D13 D11 1 0.38548 -0.04907 -0.04578 -0.02534 -0.02207 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-8.90393648D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.06593 0.00954 -0.19128 0.11580 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00053850 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86805 -0.00000 0.00001 -0.00000 0.00001 2.86805 R2 2.06151 -0.00000 -0.00003 -0.00000 -0.00004 2.06147 R3 2.06147 0.00000 0.00003 0.00000 0.00003 2.06150 R4 2.06164 0.00001 0.00002 0.00002 0.00003 2.06167 R5 2.60391 0.00001 0.00001 0.00001 0.00002 2.60393 R6 2.29794 0.00000 0.00000 -0.00000 -0.00000 2.29794 R7 2.66142 0.00001 0.00000 -0.00000 0.00000 2.66142 R8 1.90445 0.00000 0.00000 0.00000 0.00001 1.90445 R9 2.64186 0.00000 0.00000 -0.00000 -0.00000 2.64186 R10 2.64705 0.00000 0.00000 0.00001 0.00001 2.64706 R11 2.62636 0.00001 0.00000 0.00001 0.00001 2.62637 R12 2.03647 -0.00000 -0.00000 -0.00000 -0.00001 2.03646 R13 2.62750 -0.00001 -0.00000 -0.00001 -0.00001 2.62749 R14 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R15 2.62124 0.00000 0.00000 0.00001 0.00001 2.62125 R16 2.04266 -0.00000 -0.00000 -0.00000 -0.00000 2.04266 R17 2.61355 -0.00000 0.00000 -0.00001 -0.00001 2.61355 R18 3.62653 -0.00000 -0.00000 -0.00000 -0.00000 3.62653 R19 2.04692 0.00000 -0.00000 0.00000 0.00000 2.04692 A1 1.89284 0.00000 0.00004 0.00001 0.00005 1.89289 A2 1.89281 0.00001 0.00005 0.00002 0.00008 1.89289 A3 1.99278 -0.00001 -0.00008 -0.00006 -0.00013 1.99265 A4 1.87617 0.00000 0.00005 0.00004 0.00010 1.87627 A5 1.90289 0.00000 0.00004 -0.00002 0.00003 1.90292 A6 1.90296 -0.00000 -0.00010 0.00000 -0.00010 1.90286 A7 2.00071 -0.00002 -0.00004 -0.00005 -0.00009 2.00062 A8 2.12098 0.00001 0.00003 0.00003 0.00006 2.12104 A9 2.16150 0.00002 0.00001 0.00002 0.00003 2.16152 A10 2.25452 0.00002 0.00003 0.00003 0.00005 2.25457 A11 2.02228 -0.00001 -0.00002 -0.00002 -0.00004 2.02224 A12 2.00639 -0.00001 -0.00001 -0.00001 -0.00002 2.00637 A13 2.15765 0.00002 0.00001 0.00002 0.00003 2.15768 A14 2.03823 -0.00001 -0.00001 -0.00002 -0.00002 2.03820 A15 2.08731 -0.00000 -0.00000 -0.00001 -0.00001 2.08730 A16 2.07958 0.00000 0.00000 0.00000 0.00000 2.07959 A17 2.08884 0.00000 0.00000 0.00000 0.00001 2.08884 A18 2.11477 -0.00000 -0.00000 -0.00001 -0.00001 2.11476 A19 2.12701 0.00000 0.00000 0.00000 0.00000 2.12701 A20 2.07636 -0.00000 -0.00000 -0.00001 -0.00001 2.07636 A21 2.07981 0.00000 0.00000 0.00001 0.00001 2.07982 A22 2.06007 -0.00000 -0.00000 -0.00000 -0.00000 2.06006 A23 2.11442 0.00000 0.00000 0.00001 0.00001 2.11443 A24 2.10870 -0.00000 -0.00000 -0.00001 -0.00001 2.10869 A25 2.12323 0.00000 0.00000 0.00000 0.00000 2.12323 A26 2.08609 -0.00000 -0.00000 -0.00001 -0.00001 2.08608 A27 2.07387 0.00000 -0.00000 0.00001 0.00000 2.07387 A28 2.08918 0.00000 0.00000 0.00000 0.00000 2.08918 A29 2.09954 -0.00000 0.00000 -0.00001 -0.00001 2.09953 A30 2.09447 -0.00000 -0.00000 0.00000 0.00000 2.09447 D1 2.12494 -0.00000 0.00161 -0.00003 0.00159 2.12653 D2 -1.01658 -0.00001 0.00152 -0.00005 0.00147 -1.01512 D3 -2.12578 0.00001 0.00173 0.00004 0.00177 -2.12401 D4 1.01588 0.00000 0.00164 0.00001 0.00165 1.01753 D5 -0.00038 -0.00000 0.00158 0.00002 0.00161 0.00123 D6 3.14128 -0.00000 0.00149 -0.00000 0.00149 -3.14042 D7 3.14139 0.00000 -0.00028 0.00006 -0.00022 3.14117 D8 -0.00014 0.00000 0.00024 -0.00000 0.00024 0.00010 D9 -0.00027 0.00000 -0.00018 0.00009 -0.00009 -0.00037 D10 3.14138 0.00000 0.00034 0.00003 0.00036 -3.14144 D11 0.00097 -0.00000 -0.00007 -0.00005 -0.00012 0.00085 D12 -3.14063 -0.00000 -0.00009 -0.00009 -0.00018 -3.14081 D13 -3.14068 -0.00000 -0.00058 0.00001 -0.00057 -3.14125 D14 0.00090 -0.00000 -0.00061 -0.00003 -0.00064 0.00027 D15 -3.14158 -0.00000 -0.00003 -0.00004 -0.00007 3.14154 D16 -0.00003 -0.00000 -0.00003 -0.00003 -0.00006 -0.00009 D17 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00002 D18 3.14157 -0.00000 0.00000 0.00001 0.00001 3.14158 D19 -3.14156 0.00000 0.00001 0.00003 0.00003 -3.14153 D20 0.00003 0.00000 0.00000 0.00004 0.00004 0.00007 D21 0.00002 -0.00000 -0.00002 -0.00001 -0.00003 -0.00001 D22 -3.14157 0.00000 -0.00002 -0.00000 -0.00002 -3.14159 D23 -0.00005 0.00000 0.00001 0.00001 0.00003 -0.00002 D24 3.14157 0.00000 0.00001 0.00001 0.00002 3.14158 D25 3.14159 0.00000 0.00001 0.00001 0.00002 -3.14158 D26 0.00002 0.00000 0.00001 0.00000 0.00001 0.00003 D27 0.00003 -0.00000 -0.00000 -0.00002 -0.00003 0.00000 D28 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D29 -3.14159 -0.00000 -0.00000 -0.00001 -0.00002 3.14158 D30 -0.00003 0.00000 0.00001 0.00002 0.00002 -0.00001 D31 0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00002 D32 -3.14158 -0.00000 -0.00000 0.00000 -0.00000 -3.14159 D33 -3.14154 -0.00000 -0.00002 -0.00002 -0.00004 -3.14158 D34 0.00005 -0.00000 -0.00001 -0.00003 -0.00004 0.00000 D35 -0.00004 0.00000 0.00003 0.00000 0.00003 -0.00001 D36 3.14155 0.00000 0.00003 -0.00001 0.00003 3.14157 D37 3.14156 0.00000 0.00002 0.00001 0.00003 3.14159 D38 -0.00004 0.00000 0.00002 0.00000 0.00002 -0.00001 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002709 0.001800 NO RMS Displacement 0.000538 0.001200 YES Predicted change in Energy=-8.975069D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002534 0.011009 -0.003280 2 6 0 0.021385 0.063012 1.513349 3 7 0 1.280954 0.012638 2.069824 4 6 0 1.655698 0.040019 3.427137 5 6 0 0.741395 0.127417 4.481105 6 6 0 1.214428 0.147551 5.787789 7 6 0 2.572712 0.083175 6.077872 8 6 0 3.462463 -0.003134 5.017235 9 6 0 3.027120 -0.025524 3.704702 10 1 0 3.745472 -0.093476 2.896840 11 35 0 5.346882 -0.094256 5.368682 12 1 0 2.927821 0.099694 7.098672 13 1 0 0.503230 0.215355 6.602284 14 1 0 -0.314008 0.177927 4.269196 15 1 0 2.047122 -0.052725 1.418395 16 8 0 -1.003398 0.142819 2.163075 17 1 0 -0.601696 -0.847465 -0.309967 18 1 0 -0.501998 0.908137 -0.371739 19 1 0 0.984050 -0.061177 -0.463390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517709 0.000000 3 N 2.438258 1.377939 0.000000 4 C 3.810294 2.516763 1.408361 0.000000 5 C 4.547163 3.054527 2.473575 1.398012 0.000000 6 C 5.919132 4.438618 3.721006 2.403947 1.389816 7 C 6.604355 5.229201 4.211658 2.805204 2.430092 8 C 6.100162 4.911478 3.666942 2.407213 2.776454 9 C 4.788451 3.720794 2.392358 1.400762 2.418829 10 H 4.740164 3.975847 2.601743 2.160137 3.403406 11 Br 7.581906 6.576416 5.236951 4.172824 4.695471 12 H 7.683265 6.296391 5.292359 3.886132 3.410702 13 H 6.628049 5.113965 4.603166 3.382378 2.136319 14 H 4.287065 2.778558 2.721848 2.146584 1.077651 15 H 2.495258 2.031262 1.007793 2.048624 3.334302 16 O 2.390020 1.216015 2.289958 2.946051 2.901345 17 H 1.090885 2.131122 3.153974 4.455267 5.070370 18 H 1.090901 2.131132 3.153104 4.454295 5.070073 19 H 1.090990 2.202192 2.551622 3.949374 4.954037 6 7 8 9 10 6 C 0.000000 7 C 1.390406 0.000000 8 C 2.381202 1.387104 0.000000 9 C 2.766778 2.418726 1.383029 0.000000 10 H 3.849918 3.394928 2.141106 1.083185 0.000000 11 Br 4.160685 2.868876 1.919076 2.855670 2.945254 12 H 2.157874 1.080929 2.151463 3.397730 4.285004 13 H 1.083421 2.138980 3.364101 3.850198 4.933338 14 H 2.154800 3.407850 3.854099 3.394581 4.293763 15 H 4.452538 4.690995 3.867467 2.487636 2.252077 16 O 4.249391 5.302618 5.302024 4.318568 4.811030 17 H 6.439797 7.193570 6.753471 5.473706 5.454354 18 H 6.439285 7.192488 6.751919 5.472090 5.452324 19 H 6.258904 6.732964 6.015244 4.642025 4.349441 11 12 13 14 15 11 Br 0.000000 12 H 2.980325 0.000000 13 H 5.007853 2.477584 0.000000 14 H 5.773095 4.303662 2.472363 0.000000 15 H 5.147320 5.750166 5.415549 3.708801 0.000000 16 O 7.117456 6.310029 4.688472 2.216357 3.146182 17 H 8.258326 8.260904 7.080230 4.701375 3.261148 18 H 8.256308 8.259799 7.080073 4.701790 3.259732 19 H 7.283438 7.809540 7.087412 4.913196 2.161322 16 17 18 19 16 O 0.000000 17 H 2.694061 0.000000 18 H 2.694883 1.759515 0.000000 19 H 3.299982 1.776620 1.776600 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 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 4.485391 -1.523020 0.000110 2 6 0 3.527859 -0.345492 0.000083 3 7 0 2.193749 -0.690265 -0.000584 4 6 0 1.059186 0.144150 -0.000334 5 6 0 1.125197 1.540602 -0.000297 6 6 0 -0.055257 2.274168 -0.000107 7 6 0 -1.302024 1.658699 0.000022 8 6 0 -1.344616 0.272250 -0.000042 9 6 0 -0.190155 -0.489319 -0.000209 10 1 0 -0.254534 -1.570589 -0.000235 11 35 0 -3.042753 -0.621720 0.000121 12 1 0 -2.212872 2.240733 0.000167 13 1 0 -0.000604 3.356210 -0.000069 14 1 0 2.085600 2.029434 -0.000383 15 1 0 1.994967 -1.678259 -0.000893 16 8 0 3.930898 0.801788 0.000670 17 1 0 5.127183 -1.446242 -0.878661 18 1 0 5.124735 -1.448196 0.880851 19 1 0 3.994976 -2.497571 -0.001624 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0996148 0.3190607 0.2774461 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 793.2909724480 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 371 RedAO= T EigKep= 1.69D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163644/Gau-439157.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000009 0.000002 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) = -3013.94067304 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0015 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 -0.000000326 0.000000255 0.000000049 2 6 -0.000003088 -0.000003218 0.000000873 3 7 0.000003406 0.000005544 0.000001593 4 6 -0.000005308 -0.000003500 0.000000328 5 6 0.000001012 0.000001283 -0.000004304 6 6 0.000003783 -0.000000010 0.000003111 7 6 -0.000005063 0.000000238 0.000001954 8 6 0.000001174 0.000000116 -0.000005300 9 6 0.000003558 -0.000000759 0.000003699 10 1 -0.000000356 -0.000000017 -0.000000323 11 35 -0.000000026 0.000000085 0.000000530 12 1 0.000000703 -0.000000294 -0.000000241 13 1 -0.000000467 0.000000120 -0.000000374 14 1 -0.000000135 0.000000054 0.000000444 15 1 -0.000000644 -0.000000031 0.000000488 16 8 0.000002438 0.000000346 -0.000001355 17 1 0.000000011 0.000000342 -0.000000270 18 1 0.000000287 -0.000000729 -0.000000537 19 1 -0.000000958 0.000000177 -0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005544 RMS 0.000002093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002816 RMS 0.000000976 Search for a local minimum. Step number 18 out of a maximum of 97 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 9 10 11 12 13 14 15 16 17 18 DE= -9.67D-09 DEPred=-8.98D-09 R= 1.08D+00 Trust test= 1.08D+00 RLast= 4.05D-03 DXMaxT set to 1.04D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00451 0.01215 0.01607 0.01971 Eigenvalues --- 0.02128 0.02173 0.02194 0.02214 0.02218 Eigenvalues --- 0.02236 0.02260 0.02284 0.04623 0.06258 Eigenvalues --- 0.07064 0.15628 0.15711 0.16000 0.16000 Eigenvalues --- 0.16010 0.16076 0.16099 0.17031 0.17353 Eigenvalues --- 0.22000 0.23155 0.23493 0.23525 0.24594 Eigenvalues --- 0.24972 0.26133 0.30364 0.30902 0.32253 Eigenvalues --- 0.32269 0.35576 0.35623 0.35714 0.35892 Eigenvalues --- 0.38674 0.42290 0.43257 0.45753 0.46237 Eigenvalues --- 0.46633 0.47101 0.47933 0.49796 0.53462 Eigenvalues --- 0.97743 Eigenvalue 1 is 6.49D-05 Eigenvector: D3 D1 D5 D4 D2 1 0.42506 0.42338 0.41290 0.39703 0.39534 D6 D8 D7 D11 D13 1 0.38487 -0.04891 -0.04797 -0.02276 -0.02183 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.35835600D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.09090 -0.09334 0.00245 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006969 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86805 0.00000 0.00000 0.00000 0.00000 2.86806 R2 2.06147 -0.00000 -0.00000 -0.00000 -0.00001 2.06147 R3 2.06150 -0.00000 0.00000 0.00000 0.00000 2.06151 R4 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R5 2.60393 0.00000 0.00000 0.00000 0.00000 2.60393 R6 2.29794 -0.00000 -0.00000 -0.00000 -0.00000 2.29793 R7 2.66142 -0.00000 0.00000 -0.00000 -0.00000 2.66142 R8 1.90445 -0.00000 0.00000 -0.00000 -0.00000 1.90445 R9 2.64186 -0.00000 -0.00000 -0.00001 -0.00001 2.64185 R10 2.64706 0.00000 0.00000 0.00001 0.00001 2.64706 R11 2.62637 0.00000 0.00000 0.00000 0.00001 2.62638 R12 2.03646 0.00000 -0.00000 0.00000 -0.00000 2.03646 R13 2.62749 -0.00000 -0.00000 -0.00001 -0.00001 2.62748 R14 2.04737 0.00000 -0.00000 0.00000 0.00000 2.04737 R15 2.62125 0.00000 0.00000 0.00001 0.00001 2.62125 R16 2.04266 -0.00000 -0.00000 0.00000 -0.00000 2.04266 R17 2.61355 -0.00000 -0.00000 -0.00001 -0.00001 2.61354 R18 3.62653 0.00000 -0.00000 0.00000 0.00000 3.62653 R19 2.04692 0.00000 0.00000 -0.00000 -0.00000 2.04692 A1 1.89289 0.00000 0.00000 0.00000 0.00001 1.89290 A2 1.89289 0.00000 0.00001 -0.00001 -0.00000 1.89289 A3 1.99265 0.00000 -0.00001 0.00003 0.00001 1.99266 A4 1.87627 -0.00000 0.00001 -0.00002 -0.00001 1.87626 A5 1.90292 -0.00000 0.00000 0.00001 0.00001 1.90293 A6 1.90286 -0.00000 -0.00001 -0.00001 -0.00002 1.90285 A7 2.00062 0.00000 -0.00001 0.00002 0.00001 2.00063 A8 2.12104 -0.00000 0.00001 -0.00001 -0.00001 2.12103 A9 2.16152 -0.00000 0.00000 -0.00001 -0.00000 2.16152 A10 2.25457 -0.00000 0.00001 -0.00001 -0.00000 2.25457 A11 2.02224 0.00000 -0.00000 0.00000 0.00000 2.02224 A12 2.00637 0.00000 -0.00000 0.00000 0.00000 2.00638 A13 2.15768 0.00000 0.00000 -0.00000 0.00000 2.15769 A14 2.03820 -0.00000 -0.00000 0.00000 -0.00000 2.03820 A15 2.08730 -0.00000 -0.00000 0.00000 -0.00000 2.08730 A16 2.07959 0.00000 0.00000 0.00000 0.00000 2.07959 A17 2.08884 0.00000 0.00000 0.00000 0.00000 2.08885 A18 2.11476 -0.00000 -0.00000 -0.00000 -0.00000 2.11475 A19 2.12701 -0.00000 0.00000 -0.00000 -0.00000 2.12701 A20 2.07636 -0.00000 -0.00000 -0.00000 -0.00000 2.07635 A21 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A22 2.06006 0.00000 -0.00000 0.00000 0.00000 2.06006 A23 2.11443 0.00000 0.00000 0.00000 0.00001 2.11444 A24 2.10869 -0.00000 -0.00000 -0.00000 -0.00001 2.10868 A25 2.12323 -0.00000 0.00000 -0.00000 -0.00000 2.12323 A26 2.08608 -0.00000 -0.00000 -0.00000 -0.00000 2.08608 A27 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 A28 2.08918 0.00000 0.00000 -0.00000 0.00000 2.08918 A29 2.09953 -0.00000 -0.00000 -0.00000 -0.00000 2.09953 A30 2.09447 0.00000 0.00000 0.00000 0.00000 2.09448 D1 2.12653 0.00000 0.00019 0.00002 0.00021 2.12674 D2 -1.01512 0.00000 0.00017 0.00000 0.00017 -1.01494 D3 -2.12401 -0.00000 0.00020 -0.00000 0.00020 -2.12381 D4 1.01753 -0.00000 0.00019 -0.00002 0.00016 1.01769 D5 0.00123 0.00000 0.00019 -0.00000 0.00018 0.00141 D6 -3.14042 -0.00000 0.00017 -0.00003 0.00015 -3.14027 D7 3.14117 0.00000 -0.00002 0.00004 0.00002 3.14119 D8 0.00010 -0.00000 0.00001 -0.00007 -0.00006 0.00004 D9 -0.00037 0.00000 -0.00001 0.00006 0.00005 -0.00031 D10 -3.14144 -0.00000 0.00003 -0.00005 -0.00002 -3.14147 D11 0.00085 -0.00000 -0.00001 -0.00018 -0.00019 0.00066 D12 -3.14081 -0.00000 -0.00002 -0.00015 -0.00017 -3.14099 D13 -3.14125 -0.00000 -0.00005 -0.00007 -0.00012 -3.14137 D14 0.00027 -0.00000 -0.00006 -0.00004 -0.00010 0.00017 D15 3.14154 0.00000 -0.00001 0.00002 0.00001 3.14155 D16 -0.00009 0.00000 -0.00000 0.00002 0.00002 -0.00007 D17 0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00001 D18 3.14158 -0.00000 0.00000 -0.00001 -0.00000 3.14158 D19 -3.14153 -0.00000 0.00000 -0.00002 -0.00002 -3.14154 D20 0.00007 -0.00000 0.00000 -0.00002 -0.00001 0.00006 D21 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 D22 -3.14159 0.00000 -0.00000 0.00001 0.00001 -3.14158 D23 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 D24 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D25 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D26 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00002 D27 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 D28 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D29 3.14158 0.00000 -0.00000 0.00001 0.00001 3.14159 D30 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 D31 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 D32 -3.14159 -0.00000 -0.00000 -0.00001 -0.00001 3.14159 D33 -3.14158 -0.00000 -0.00000 -0.00001 -0.00001 -3.14159 D34 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 D35 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 D36 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 D37 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D38 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000432 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-5.569104D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5177 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0909 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0909 -DE/DX = 0.0 ! ! R4 R(1,19) 1.091 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3779 -DE/DX = 0.0 ! ! R6 R(2,16) 1.216 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4084 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0078 -DE/DX = 0.0 ! ! R9 R(4,5) 1.398 -DE/DX = 0.0 ! ! R10 R(4,9) 1.4008 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3898 -DE/DX = 0.0 ! ! R12 R(5,14) 1.0777 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3904 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0834 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3871 -DE/DX = 0.0 ! ! R16 R(7,12) 1.0809 -DE/DX = 0.0 ! ! R17 R(8,9) 1.383 -DE/DX = 0.0 ! ! R18 R(8,11) 1.9191 -DE/DX = 0.0 ! ! R19 R(9,10) 1.0832 -DE/DX = 0.0 ! ! A1 A(2,1,17) 108.4548 -DE/DX = 0.0 ! ! A2 A(2,1,18) 108.4546 -DE/DX = 0.0 ! ! A3 A(2,1,19) 114.1704 -DE/DX = 0.0 ! ! A4 A(17,1,18) 107.5023 -DE/DX = 0.0 ! ! A5 A(17,1,19) 109.0291 -DE/DX = 0.0 ! ! A6 A(18,1,19) 109.0261 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.6271 -DE/DX = 0.0 ! ! A8 A(1,2,16) 121.5266 -DE/DX = 0.0 ! ! A9 A(3,2,16) 123.8462 -DE/DX = 0.0 ! ! A10 A(2,3,4) 129.1775 -DE/DX = 0.0 ! ! A11 A(2,3,15) 115.8658 -DE/DX = 0.0 ! ! A12 A(4,3,15) 114.9567 -DE/DX = 0.0 ! ! A13 A(3,4,5) 123.6262 -DE/DX = 0.0 ! ! A14 A(3,4,9) 116.7804 -DE/DX = 0.0 ! ! A15 A(5,4,9) 119.5933 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.1515 -DE/DX = 0.0 ! ! A17 A(4,5,14) 119.6819 -DE/DX = 0.0 ! ! A18 A(6,5,14) 121.1666 -DE/DX = 0.0 ! ! A19 A(5,6,7) 121.8688 -DE/DX = 0.0 ! ! A20 A(5,6,13) 118.9664 -DE/DX = 0.0 ! ! A21 A(7,6,13) 119.1648 -DE/DX = 0.0 ! ! A22 A(6,7,8) 118.0329 -DE/DX = 0.0 ! ! A23 A(6,7,12) 121.148 -DE/DX = 0.0 ! ! A24 A(8,7,12) 120.819 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.6522 -DE/DX = 0.0 ! ! A26 A(7,8,11) 119.5238 -DE/DX = 0.0 ! ! A27 A(9,8,11) 118.824 -DE/DX = 0.0 ! ! A28 A(4,9,8) 119.7012 -DE/DX = 0.0 ! ! A29 A(4,9,10) 120.2944 -DE/DX = 0.0 ! ! A30 A(8,9,10) 120.0044 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 121.8412 -DE/DX = 0.0 ! ! D2 D(17,1,2,16) -58.1618 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) -121.6968 -DE/DX = 0.0 ! ! D4 D(18,1,2,16) 58.3001 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) 0.0702 -DE/DX = 0.0 ! ! D6 D(19,1,2,16) -179.9328 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 179.9759 -DE/DX = 0.0 ! ! D8 D(1,2,3,15) 0.0055 -DE/DX = 0.0 ! ! D9 D(16,2,3,4) -0.021 -DE/DX = 0.0 ! ! D10 D(16,2,3,15) -179.9913 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.049 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) -179.9553 -DE/DX = 0.0 ! ! D13 D(15,3,4,5) -179.9804 -DE/DX = 0.0 ! ! D14 D(15,3,4,9) 0.0153 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 179.997 -DE/DX = 0.0 ! ! D16 D(3,4,5,14) -0.0051 -DE/DX = 0.0 ! ! D17 D(9,4,5,6) 0.0014 -DE/DX = 0.0 ! ! D18 D(9,4,5,14) 179.9993 -DE/DX = 0.0 ! ! D19 D(3,4,9,8) -179.9963 -DE/DX = 0.0 ! ! D20 D(3,4,9,10) 0.0042 -DE/DX = 0.0 ! ! D21 D(5,4,9,8) -0.0004 -DE/DX = 0.0 ! ! D22 D(5,4,9,10) -179.9999 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.0012 -DE/DX = 0.0 ! ! D24 D(4,5,6,13) 179.9994 -DE/DX = 0.0 ! ! D25 D(14,5,6,7) -179.9992 -DE/DX = 0.0 ! ! D26 D(14,5,6,13) 0.0015 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0001 -DE/DX = 0.0 ! ! D28 D(5,6,7,12) -179.9998 -DE/DX = 0.0 ! ! D29 D(13,6,7,8) 179.9994 -DE/DX = 0.0 ! ! D30 D(13,6,7,12) -0.0005 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 0.001 -DE/DX = 0.0 ! ! D32 D(6,7,8,11) 180.0004 -DE/DX = 0.0 ! ! D33 D(12,7,8,9) -179.9991 -DE/DX = 0.0 ! ! D34 D(12,7,8,11) 0.0003 -DE/DX = 0.0 ! ! D35 D(7,8,9,4) -0.0008 -DE/DX = 0.0 ! ! D36 D(7,8,9,10) 179.9987 -DE/DX = 0.0 ! ! D37 D(11,8,9,4) 179.9998 -DE/DX = 0.0 ! ! D38 D(11,8,9,10) -0.0007 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002534 0.011009 -0.003280 2 6 0 0.021385 0.063012 1.513349 3 7 0 1.280954 0.012638 2.069824 4 6 0 1.655698 0.040019 3.427137 5 6 0 0.741395 0.127417 4.481105 6 6 0 1.214428 0.147551 5.787789 7 6 0 2.572712 0.083175 6.077872 8 6 0 3.462463 -0.003134 5.017235 9 6 0 3.027120 -0.025524 3.704702 10 1 0 3.745472 -0.093476 2.896840 11 35 0 5.346882 -0.094256 5.368682 12 1 0 2.927821 0.099694 7.098672 13 1 0 0.503230 0.215355 6.602284 14 1 0 -0.314008 0.177927 4.269196 15 1 0 2.047122 -0.052725 1.418395 16 8 0 -1.003398 0.142819 2.163075 17 1 0 -0.601696 -0.847465 -0.309967 18 1 0 -0.501998 0.908137 -0.371739 19 1 0 0.984050 -0.061177 -0.463390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517709 0.000000 3 N 2.438258 1.377939 0.000000 4 C 3.810294 2.516763 1.408361 0.000000 5 C 4.547163 3.054527 2.473575 1.398012 0.000000 6 C 5.919132 4.438618 3.721006 2.403947 1.389816 7 C 6.604355 5.229201 4.211658 2.805204 2.430092 8 C 6.100162 4.911478 3.666942 2.407213 2.776454 9 C 4.788451 3.720794 2.392358 1.400762 2.418829 10 H 4.740164 3.975847 2.601743 2.160137 3.403406 11 Br 7.581906 6.576416 5.236951 4.172824 4.695471 12 H 7.683265 6.296391 5.292359 3.886132 3.410702 13 H 6.628049 5.113965 4.603166 3.382378 2.136319 14 H 4.287065 2.778558 2.721848 2.146584 1.077651 15 H 2.495258 2.031262 1.007793 2.048624 3.334302 16 O 2.390020 1.216015 2.289958 2.946051 2.901345 17 H 1.090885 2.131122 3.153974 4.455267 5.070370 18 H 1.090901 2.131132 3.153104 4.454295 5.070073 19 H 1.090990 2.202192 2.551622 3.949374 4.954037 6 7 8 9 10 6 C 0.000000 7 C 1.390406 0.000000 8 C 2.381202 1.387104 0.000000 9 C 2.766778 2.418726 1.383029 0.000000 10 H 3.849918 3.394928 2.141106 1.083185 0.000000 11 Br 4.160685 2.868876 1.919076 2.855670 2.945254 12 H 2.157874 1.080929 2.151463 3.397730 4.285004 13 H 1.083421 2.138980 3.364101 3.850198 4.933338 14 H 2.154800 3.407850 3.854099 3.394581 4.293763 15 H 4.452538 4.690995 3.867467 2.487636 2.252077 16 O 4.249391 5.302618 5.302024 4.318568 4.811030 17 H 6.439797 7.193570 6.753471 5.473706 5.454354 18 H 6.439285 7.192488 6.751919 5.472090 5.452324 19 H 6.258904 6.732964 6.015244 4.642025 4.349441 11 12 13 14 15 11 Br 0.000000 12 H 2.980325 0.000000 13 H 5.007853 2.477584 0.000000 14 H 5.773095 4.303662 2.472363 0.000000 15 H 5.147320 5.750166 5.415549 3.708801 0.000000 16 O 7.117456 6.310029 4.688472 2.216357 3.146182 17 H 8.258326 8.260904 7.080230 4.701375 3.261148 18 H 8.256308 8.259799 7.080073 4.701790 3.259732 19 H 7.283438 7.809540 7.087412 4.913196 2.161322 16 17 18 19 16 O 0.000000 17 H 2.694061 0.000000 18 H 2.694883 1.759515 0.000000 19 H 3.299982 1.776620 1.776600 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 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 4.485391 -1.523020 0.000110 2 6 0 3.527859 -0.345492 0.000083 3 7 0 2.193749 -0.690265 -0.000584 4 6 0 1.059186 0.144150 -0.000334 5 6 0 1.125197 1.540602 -0.000297 6 6 0 -0.055257 2.274168 -0.000107 7 6 0 -1.302024 1.658699 0.000022 8 6 0 -1.344616 0.272250 -0.000042 9 6 0 -0.190155 -0.489319 -0.000209 10 1 0 -0.254534 -1.570589 -0.000235 11 35 0 -3.042753 -0.621720 0.000121 12 1 0 -2.212872 2.240733 0.000167 13 1 0 -0.000604 3.356210 -0.000069 14 1 0 2.085600 2.029434 -0.000383 15 1 0 1.994967 -1.678259 -0.000893 16 8 0 3.930898 0.801788 0.000670 17 1 0 5.127183 -1.446242 -0.878661 18 1 0 5.124735 -1.448196 0.880851 19 1 0 3.994976 -2.497571 -0.001624 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0996148 0.3190607 0.2774461 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -482.82303 -62.47725 -56.29710 -56.29318 -56.29310 Alpha occ. eigenvalues -- -19.10610 -14.37314 -10.29475 -10.24201 -10.24151 Alpha occ. eigenvalues -- -10.19741 -10.19121 -10.19088 -10.18886 -10.18189 Alpha occ. eigenvalues -- -8.69570 -6.52677 -6.51423 -6.51402 -2.63715 Alpha occ. eigenvalues -- -2.63345 -2.63336 -2.62333 -2.62331 -1.06110 Alpha occ. eigenvalues -- -0.96449 -0.88329 -0.81456 -0.78291 -0.75013 Alpha occ. eigenvalues -- -0.73460 -0.65176 -0.63739 -0.57877 -0.55449 Alpha occ. eigenvalues -- -0.51530 -0.49921 -0.47251 -0.47194 -0.45536 Alpha occ. eigenvalues -- -0.43074 -0.42775 -0.42031 -0.42021 -0.38789 Alpha occ. eigenvalues -- -0.38536 -0.36692 -0.33968 -0.31136 -0.29871 Alpha occ. eigenvalues -- -0.27439 -0.26073 -0.24250 Alpha virt. eigenvalues -- -0.03958 -0.03266 -0.02453 -0.01468 0.00597 Alpha virt. eigenvalues -- 0.01561 0.01637 0.02950 0.03530 0.03659 Alpha virt. eigenvalues -- 0.04261 0.05047 0.05231 0.05991 0.07301 Alpha virt. eigenvalues -- 0.07403 0.08201 0.08405 0.08519 0.09447 Alpha virt. eigenvalues -- 0.10290 0.11136 0.12146 0.12524 0.12774 Alpha virt. eigenvalues -- 0.13416 0.13722 0.13932 0.14732 0.15087 Alpha virt. eigenvalues -- 0.15383 0.16495 0.17296 0.17315 0.17750 Alpha virt. eigenvalues -- 0.19058 0.19522 0.19618 0.19968 0.20272 Alpha virt. eigenvalues -- 0.21623 0.22007 0.22744 0.22776 0.23275 Alpha virt. eigenvalues -- 0.24000 0.24613 0.25604 0.25914 0.27010 Alpha virt. eigenvalues -- 0.27055 0.27577 0.28315 0.28947 0.29541 Alpha virt. eigenvalues -- 0.29880 0.30517 0.31519 0.33129 0.33524 Alpha virt. eigenvalues -- 0.33967 0.34754 0.35806 0.36066 0.38780 Alpha virt. eigenvalues -- 0.39833 0.40038 0.42389 0.43481 0.44052 Alpha virt. eigenvalues -- 0.45434 0.46424 0.46647 0.47601 0.49071 Alpha virt. eigenvalues -- 0.50621 0.50760 0.52164 0.52545 0.53086 Alpha virt. eigenvalues -- 0.53176 0.55093 0.55605 0.55936 0.57720 Alpha virt. eigenvalues -- 0.58175 0.59713 0.60217 0.60487 0.61624 Alpha virt. eigenvalues -- 0.62628 0.62891 0.63943 0.65003 0.65198 Alpha virt. eigenvalues -- 0.65912 0.67447 0.68817 0.69772 0.69992 Alpha virt. eigenvalues -- 0.70836 0.71332 0.72906 0.74712 0.75612 Alpha virt. eigenvalues -- 0.76845 0.77451 0.78701 0.79374 0.79740 Alpha virt. eigenvalues -- 0.80286 0.81365 0.82588 0.82733 0.84543 Alpha virt. eigenvalues -- 0.85378 0.87116 0.88990 0.89150 0.91124 Alpha virt. eigenvalues -- 0.91215 0.92346 0.95584 0.96371 0.98321 Alpha virt. eigenvalues -- 1.02681 1.02842 1.07389 1.08511 1.10043 Alpha virt. eigenvalues -- 1.12014 1.12313 1.12799 1.13496 1.14595 Alpha virt. eigenvalues -- 1.16823 1.19145 1.21046 1.21368 1.22996 Alpha virt. eigenvalues -- 1.23365 1.27717 1.27879 1.28556 1.29142 Alpha virt. eigenvalues -- 1.31116 1.31603 1.34143 1.34591 1.35723 Alpha virt. eigenvalues -- 1.38527 1.41401 1.43463 1.43931 1.46332 Alpha virt. eigenvalues -- 1.51143 1.51717 1.53359 1.54607 1.56946 Alpha virt. eigenvalues -- 1.59412 1.60509 1.60644 1.67659 1.69285 Alpha virt. eigenvalues -- 1.72363 1.74343 1.75012 1.76387 1.77882 Alpha virt. eigenvalues -- 1.81373 1.81895 1.84413 1.85371 1.89003 Alpha virt. eigenvalues -- 1.90243 1.91222 1.92052 1.92702 1.95923 Alpha virt. eigenvalues -- 1.97776 2.01687 2.01805 2.09217 2.10374 Alpha virt. eigenvalues -- 2.14931 2.15238 2.18591 2.22458 2.24085 Alpha virt. eigenvalues -- 2.26466 2.28466 2.30665 2.31976 2.33444 Alpha virt. eigenvalues -- 2.34028 2.41072 2.46302 2.50500 2.53631 Alpha virt. eigenvalues -- 2.55466 2.61970 2.63576 2.64266 2.65941 Alpha virt. eigenvalues -- 2.69031 2.72225 2.73364 2.78104 2.78986 Alpha virt. eigenvalues -- 2.80041 2.80682 2.82248 2.83671 2.84091 Alpha virt. eigenvalues -- 2.84743 2.87112 2.89960 2.98594 3.00516 Alpha virt. eigenvalues -- 3.05016 3.08327 3.10384 3.14150 3.14341 Alpha virt. eigenvalues -- 3.16223 3.17349 3.20826 3.21501 3.25991 Alpha virt. eigenvalues -- 3.27045 3.27166 3.27712 3.31762 3.33604 Alpha virt. eigenvalues -- 3.35646 3.36916 3.37326 3.38921 3.42119 Alpha virt. eigenvalues -- 3.42411 3.45331 3.45921 3.47157 3.48700 Alpha virt. eigenvalues -- 3.53663 3.55854 3.56554 3.57568 3.58279 Alpha virt. eigenvalues -- 3.58478 3.59684 3.61950 3.64375 3.65404 Alpha virt. eigenvalues -- 3.70636 3.73800 3.74617 3.79034 3.81159 Alpha virt. eigenvalues -- 3.84212 3.87342 3.90079 3.91668 3.91933 Alpha virt. eigenvalues -- 3.92389 3.94875 4.00198 4.08201 4.15549 Alpha virt. eigenvalues -- 4.19316 4.25741 4.33991 4.36688 4.47390 Alpha virt. eigenvalues -- 4.59701 4.74565 4.77998 4.96299 5.03490 Alpha virt. eigenvalues -- 5.05585 5.07707 5.11671 5.27215 5.32669 Alpha virt. eigenvalues -- 5.41740 5.54960 5.72325 6.13050 6.19056 Alpha virt. eigenvalues -- 6.24224 6.24313 6.41000 6.42455 6.82545 Alpha virt. eigenvalues -- 6.91450 6.98324 7.06052 7.23997 7.29848 Alpha virt. eigenvalues -- 7.56165 7.68724 7.86737 23.63634 23.95412 Alpha virt. eigenvalues -- 23.99434 24.00612 24.07692 24.08570 24.11439 Alpha virt. eigenvalues -- 24.17210 35.68993 48.11695 50.04811 289.76937 Alpha virt. eigenvalues -- 289.89720 290.097001020.95745 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.799746 -0.184126 -0.068224 -0.200636 0.060632 0.007360 2 C -0.184126 4.965746 0.416591 -0.071555 -0.093871 -0.069135 3 N -0.068224 0.416591 6.689440 -0.093562 -0.053763 0.017800 4 C -0.200636 -0.071555 -0.093562 8.324369 -0.022393 -0.532089 5 C 0.060632 -0.093871 -0.053763 -0.022393 8.101567 -0.813954 6 C 0.007360 -0.069135 0.017800 -0.532089 -0.813954 7.929461 7 C 0.015308 0.059119 0.046591 -0.636278 -0.065316 -0.093989 8 C -0.003378 -0.014678 0.083606 -0.383312 -0.539610 0.425224 9 C -0.007040 0.004176 -0.043117 -0.511612 -1.536975 -1.014997 10 H -0.001840 0.004936 -0.007418 0.021336 0.027840 0.016616 11 Br -0.000020 -0.000786 -0.001603 0.052817 0.006362 0.038919 12 H -0.000026 -0.000295 0.000151 -0.007076 0.038164 -0.053891 13 H 0.000242 0.001731 -0.000491 0.026435 -0.075222 0.429086 14 H 0.001860 0.009361 -0.002509 -0.108293 0.498674 -0.069687 15 H 0.037787 -0.051511 0.351489 -0.101856 0.036514 0.004149 16 O -0.014993 0.456302 0.027643 -0.473591 0.290863 0.104387 17 H 0.401438 -0.021551 -0.000400 -0.006452 -0.001957 0.000287 18 H 0.401378 -0.021542 -0.000406 -0.006427 -0.001981 0.000279 19 H 0.391447 -0.061488 0.001704 0.038373 0.009024 0.001178 7 8 9 10 11 12 1 C 0.015308 -0.003378 -0.007040 -0.001840 -0.000020 -0.000026 2 C 0.059119 -0.014678 0.004176 0.004936 -0.000786 -0.000295 3 N 0.046591 0.083606 -0.043117 -0.007418 -0.001603 0.000151 4 C -0.636278 -0.383312 -0.511612 0.021336 0.052817 -0.007076 5 C -0.065316 -0.539610 -1.536975 0.027840 0.006362 0.038164 6 C -0.093989 0.425224 -1.014997 0.016616 0.038919 -0.053891 7 C 6.915675 0.132933 -0.376408 -0.031855 0.099975 0.467734 8 C 0.132933 5.886838 0.094638 -0.036767 -0.183897 -0.098589 9 C -0.376408 0.094638 9.871160 0.330010 0.122014 -0.006424 10 H -0.031855 -0.036767 0.330010 0.570772 -0.004100 0.000010 11 Br 0.099975 -0.183897 0.122014 -0.004100 34.940765 -0.005557 12 H 0.467734 -0.098589 -0.006424 0.000010 -0.005557 0.557390 13 H -0.063816 0.025214 -0.007309 0.000059 -0.000494 -0.005634 14 H 0.036041 -0.011701 -0.002789 -0.000382 -0.000196 -0.000341 15 H 0.001593 -0.002342 0.013120 0.013022 0.000477 -0.000001 16 O 0.008214 0.003476 -0.075452 0.000047 0.000089 0.000010 17 H 0.000015 -0.000090 0.003728 0.000001 0.000004 0.000000 18 H 0.000015 -0.000092 0.003729 0.000001 0.000004 0.000000 19 H -0.000402 -0.001956 -0.024913 0.000007 -0.000048 0.000000 13 14 15 16 17 18 1 C 0.000242 0.001860 0.037787 -0.014993 0.401438 0.401378 2 C 0.001731 0.009361 -0.051511 0.456302 -0.021551 -0.021542 3 N -0.000491 -0.002509 0.351489 0.027643 -0.000400 -0.000406 4 C 0.026435 -0.108293 -0.101856 -0.473591 -0.006452 -0.006427 5 C -0.075222 0.498674 0.036514 0.290863 -0.001957 -0.001981 6 C 0.429086 -0.069687 0.004149 0.104387 0.000287 0.000279 7 C -0.063816 0.036041 0.001593 0.008214 0.000015 0.000015 8 C 0.025214 -0.011701 -0.002342 0.003476 -0.000090 -0.000092 9 C -0.007309 -0.002789 0.013120 -0.075452 0.003728 0.003729 10 H 0.000059 -0.000382 0.013022 0.000047 0.000001 0.000001 11 Br -0.000494 -0.000196 0.000477 0.000089 0.000004 0.000004 12 H -0.005634 -0.000341 -0.000001 0.000010 0.000000 0.000000 13 H 0.580933 -0.004775 0.000033 -0.000058 0.000000 0.000000 14 H -0.004775 0.503528 -0.000207 -0.003888 0.000003 0.000004 15 H 0.000033 -0.000207 0.469854 0.006353 -0.000690 -0.000693 16 O -0.000058 -0.003888 0.006353 8.139516 0.000099 0.000103 17 H 0.000000 0.000003 -0.000690 0.000099 0.525046 -0.023758 18 H 0.000000 0.000004 -0.000693 0.000103 -0.023758 0.525116 19 H -0.000000 0.000028 0.005613 0.005905 -0.027681 -0.027684 19 1 C 0.391447 2 C -0.061488 3 N 0.001704 4 C 0.038373 5 C 0.009024 6 C 0.001178 7 C -0.000402 8 C -0.001956 9 C -0.024913 10 H 0.000007 11 Br -0.000048 12 H 0.000000 13 H -0.000000 14 H 0.000028 15 H 0.005613 16 O 0.005905 17 H -0.027681 18 H -0.027684 19 H 0.579890 Mulliken charges: 1 1 C -0.636915 2 C 0.672575 3 N -0.363522 4 C 0.691804 5 C 0.135401 6 C -0.327005 7 C -0.515147 8 C 0.624483 9 C -0.835542 10 H 0.097705 11 Br -0.064727 12 H 0.114374 13 H 0.094066 14 H 0.155269 15 H 0.217294 16 O -0.475024 17 H 0.151956 18 H 0.151952 19 H 0.111004 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.222003 2 C 0.672575 3 N -0.146227 4 C 0.691804 5 C 0.290670 6 C -0.232939 7 C -0.400774 8 C 0.624483 9 C -0.737837 11 Br -0.064727 16 O -0.475024 Electronic spatial extent (au): = 3502.0284 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5895 Y= -2.4705 Z= -0.0014 Tot= 2.5399 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.3115 YY= -69.1928 ZZ= -80.2732 XY= -13.7228 XZ= -0.0055 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7190 YY= 8.3997 ZZ= -2.6807 XY= -13.7228 XZ= -0.0055 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -93.6581 YYY= -14.1664 ZZZ= 0.0116 XYY= -23.9261 XXY= -53.9518 XXZ= -0.0194 XZZ= -21.6108 YZZ= -10.3103 YYZ= -0.0029 XYZ= -0.0090 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3373.8545 YYYY= -656.2967 ZZZZ= -98.4529 XXXY= -133.8250 XXXZ= -0.1285 YYYX= 41.7858 YYYZ= 0.0148 ZZZX= 0.0173 ZZZY= -0.0072 XXYY= -657.2098 XXZZ= -565.9543 YYZZ= -148.3886 XXYZ= -0.0447 YYXZ= -0.0136 ZZXY= 18.1304 N-N= 7.932909724480D+02 E-N=-8.763840379968D+03 KE= 3.009332704793D+03 B after Tr= -0.029527 -0.060361 0.004484 Rot= 0.999607 -0.006807 -0.001913 -0.027112 Ang= -3.21 deg. Final structure in terms of initial Z-matrix: C C,1,B1 N,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 C,4,B8,5,A7,6,D6,0 H,9,B9,4,A8,5,D7,0 Br,8,B10,9,A9,4,D8,0 H,7,B11,8,A10,9,D9,0 H,6,B12,7,A11,8,D10,0 H,5,B13,4,A12,9,D11,0 H,3,B14,4,A13,5,D12,0 O,2,B15,3,A14,4,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 Variables: B1=1.51770931 B2=1.37793898 B3=1.40836146 B4=1.39801189 B5=1.38981618 B6=1.39040625 B7=1.38710351 B8=1.40076237 B9=1.08318478 B10=1.91907571 B11=1.08092906 B12=1.08342131 B13=1.07765053 B14=1.00779311 B15=1.21601486 B16=1.09088516 B17=1.09090086 B18=1.09099028 A1=114.6271449 A2=129.17749283 A3=123.62622249 A4=119.15153312 A5=121.86875849 A6=118.03291437 A7=119.59334212 A8=120.29435493 A9=118.82400301 A10=120.81904806 A11=119.16483003 A12=119.68185153 A13=114.95669141 A14=123.84624297 A15=108.45476894 A16=108.45463291 A17=114.17042214 D1=179.97589742 D2=0.04897003 D3=179.99695459 D4=-0.00123879 D5=0.00008081 D6=0.00137383 D7=-179.99992845 D8=179.99978303 D9=-179.99912151 D10=179.99941593 D11=179.99934628 D12=-179.9804455 D13=-0.02097292 D14=121.84121838 D15=-121.69683699 D16=0.07022394 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\FOpt\RB3LYP\6-311+G(2d,p)\C8H8Br1N1O1\BESSELMAN\ 24-Sep-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C8H8 ONBr meta-bromoacetanilide 2 Cs\\0,1\C,-0.0025336148,0.0110090432,-0.0 032800589\C,0.0213846504,0.0630122486,1.513349468\N,1.2809536452,0.012 6384088,2.0698243179\C,1.65569828,0.0400187548,3.42713739\C,0.74139451 83,0.127416717,4.4811048868\C,1.21442763,0.1475508156,5.7877889802\C,2 .5727122681,0.0831752457,6.0778720181\C,3.462463185,-0.0031340774,5.01 72353461\C,3.0271198621,-0.025523607,3.7047022637\H,3.745471833,-0.093 4762294,2.8968395539\Br,5.3468818118,-0.0942561335,5.3686820705\H,2.92 78212717,0.099694431,7.0986718744\H,0.5032300748,0.2153550035,6.602284 1403\H,-0.3140078081,0.1779265631,4.2691960524\H,2.0471224988,-0.05272 50792,1.4183952272\O,-1.0033982795,0.1428193518,2.1630747211\H,-0.6016 957281,-0.8474653858,-0.3099669411\H,-0.501998025,0.9081366781,-0.3717 390122\H,0.9840501821,-0.0611765056,-0.4633903163\\Version=ES64L-G16Re vC.01\State=1-A\HF=-3013.940673\RMSD=5.089e-09\RMSF=2.093e-06\Dipole=0 .4183522,-0.0554104,-0.9057825\Quadrupole=-10.1279803,-1.9899208,12.11 79011,0.355364,-2.7171197,0.6479856\PG=C01 [X(C8H8Br1N1O1)]\\@ The archive entry for this job was punched. KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR Job cpu time: 0 days 2 hours 19 minutes 6.6 seconds. Elapsed time: 0 days 2 hours 19 minutes 34.2 seconds. File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Tue Sep 24 09:25:46 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=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-1704971/163644/Gau-439157.chk" ----------------------------------- C8H8ONBr meta-bromoacetanilide 2 Cs ----------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0025336148,0.0110090432,-0.0032800589 C,0,0.0213846504,0.0630122486,1.513349468 N,0,1.2809536452,0.0126384088,2.0698243179 C,0,1.65569828,0.0400187548,3.42713739 C,0,0.7413945183,0.127416717,4.4811048868 C,0,1.21442763,0.1475508156,5.7877889802 C,0,2.5727122681,0.0831752457,6.0778720181 C,0,3.462463185,-0.0031340774,5.0172353461 C,0,3.0271198621,-0.025523607,3.7047022637 H,0,3.745471833,-0.0934762294,2.8968395539 Br,0,5.3468818118,-0.0942561335,5.3686820705 H,0,2.9278212717,0.099694431,7.0986718744 H,0,0.5032300748,0.2153550035,6.6022841403 H,0,-0.3140078081,0.1779265631,4.2691960524 H,0,2.0471224988,-0.0527250792,1.4183952272 O,0,-1.0033982795,0.1428193518,2.1630747211 H,0,-0.6016957281,-0.8474653858,-0.3099669411 H,0,-0.501998025,0.9081366781,-0.3717390122 H,0,0.9840501821,-0.0611765056,-0.4633903163 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5177 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.0909 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0909 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.091 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3779 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.216 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4084 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.0078 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.398 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.4008 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3898 calculate D2E/DX2 analytically ! ! R12 R(5,14) 1.0777 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3904 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0834 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3871 calculate D2E/DX2 analytically ! ! R16 R(7,12) 1.0809 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.383 calculate D2E/DX2 analytically ! ! R18 R(8,11) 1.9191 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.0832 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 108.4548 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 108.4546 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 114.1704 calculate D2E/DX2 analytically ! ! A4 A(17,1,18) 107.5023 calculate D2E/DX2 analytically ! ! A5 A(17,1,19) 109.0291 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 109.0261 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.6271 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 121.5266 calculate D2E/DX2 analytically ! ! A9 A(3,2,16) 123.8462 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 129.1775 calculate D2E/DX2 analytically ! ! A11 A(2,3,15) 115.8658 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 114.9567 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 123.6262 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 116.7804 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 119.5933 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.1515 calculate D2E/DX2 analytically ! ! A17 A(4,5,14) 119.6819 calculate D2E/DX2 analytically ! ! A18 A(6,5,14) 121.1666 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 121.8688 calculate D2E/DX2 analytically ! ! A20 A(5,6,13) 118.9664 calculate D2E/DX2 analytically ! ! A21 A(7,6,13) 119.1648 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 118.0329 calculate D2E/DX2 analytically ! ! A23 A(6,7,12) 121.148 calculate D2E/DX2 analytically ! ! A24 A(8,7,12) 120.819 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 121.6522 calculate D2E/DX2 analytically ! ! A26 A(7,8,11) 119.5238 calculate D2E/DX2 analytically ! ! A27 A(9,8,11) 118.824 calculate D2E/DX2 analytically ! ! A28 A(4,9,8) 119.7012 calculate D2E/DX2 analytically ! ! A29 A(4,9,10) 120.2944 calculate D2E/DX2 analytically ! ! A30 A(8,9,10) 120.0044 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) 121.8412 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,16) -58.1618 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) -121.6968 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,16) 58.3001 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) 0.0702 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,16) -179.9328 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 179.9759 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,15) 0.0055 calculate D2E/DX2 analytically ! ! D9 D(16,2,3,4) -0.021 calculate D2E/DX2 analytically ! ! D10 D(16,2,3,15) -179.9913 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.049 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,9) -179.9553 calculate D2E/DX2 analytically ! ! D13 D(15,3,4,5) -179.9804 calculate D2E/DX2 analytically ! ! D14 D(15,3,4,9) 0.0153 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,6) 179.997 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,14) -0.0051 calculate D2E/DX2 analytically ! ! D17 D(9,4,5,6) 0.0014 calculate D2E/DX2 analytically ! ! D18 D(9,4,5,14) 179.9993 calculate D2E/DX2 analytically ! ! D19 D(3,4,9,8) -179.9963 calculate D2E/DX2 analytically ! ! D20 D(3,4,9,10) 0.0042 calculate D2E/DX2 analytically ! ! D21 D(5,4,9,8) -0.0004 calculate D2E/DX2 analytically ! ! D22 D(5,4,9,10) -179.9999 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) -0.0012 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,13) 179.9994 calculate D2E/DX2 analytically ! ! D25 D(14,5,6,7) -179.9992 calculate D2E/DX2 analytically ! ! D26 D(14,5,6,13) 0.0015 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) 0.0001 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,12) -179.9998 calculate D2E/DX2 analytically ! ! D29 D(13,6,7,8) 179.9994 calculate D2E/DX2 analytically ! ! D30 D(13,6,7,12) -0.0005 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,9) 0.001 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,11) -179.9996 calculate D2E/DX2 analytically ! ! D33 D(12,7,8,9) -179.9991 calculate D2E/DX2 analytically ! ! D34 D(12,7,8,11) 0.0003 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,4) -0.0008 calculate D2E/DX2 analytically ! ! D36 D(7,8,9,10) 179.9987 calculate D2E/DX2 analytically ! ! D37 D(11,8,9,4) 179.9998 calculate D2E/DX2 analytically ! ! D38 D(11,8,9,10) -0.0007 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 -0.002534 0.011009 -0.003280 2 6 0 0.021385 0.063012 1.513349 3 7 0 1.280954 0.012638 2.069824 4 6 0 1.655698 0.040019 3.427137 5 6 0 0.741395 0.127417 4.481105 6 6 0 1.214428 0.147551 5.787789 7 6 0 2.572712 0.083175 6.077872 8 6 0 3.462463 -0.003134 5.017235 9 6 0 3.027120 -0.025524 3.704702 10 1 0 3.745472 -0.093476 2.896840 11 35 0 5.346882 -0.094256 5.368682 12 1 0 2.927821 0.099694 7.098672 13 1 0 0.503230 0.215355 6.602284 14 1 0 -0.314008 0.177927 4.269196 15 1 0 2.047122 -0.052725 1.418395 16 8 0 -1.003398 0.142819 2.163075 17 1 0 -0.601696 -0.847465 -0.309967 18 1 0 -0.501998 0.908137 -0.371739 19 1 0 0.984050 -0.061177 -0.463390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517709 0.000000 3 N 2.438258 1.377939 0.000000 4 C 3.810294 2.516763 1.408361 0.000000 5 C 4.547163 3.054527 2.473575 1.398012 0.000000 6 C 5.919132 4.438618 3.721006 2.403947 1.389816 7 C 6.604355 5.229201 4.211658 2.805204 2.430092 8 C 6.100162 4.911478 3.666942 2.407213 2.776454 9 C 4.788451 3.720794 2.392358 1.400762 2.418829 10 H 4.740164 3.975847 2.601743 2.160137 3.403406 11 Br 7.581906 6.576416 5.236951 4.172824 4.695471 12 H 7.683265 6.296391 5.292359 3.886132 3.410702 13 H 6.628049 5.113965 4.603166 3.382378 2.136319 14 H 4.287065 2.778558 2.721848 2.146584 1.077651 15 H 2.495258 2.031262 1.007793 2.048624 3.334302 16 O 2.390020 1.216015 2.289958 2.946051 2.901345 17 H 1.090885 2.131122 3.153974 4.455267 5.070370 18 H 1.090901 2.131132 3.153104 4.454295 5.070073 19 H 1.090990 2.202192 2.551622 3.949374 4.954037 6 7 8 9 10 6 C 0.000000 7 C 1.390406 0.000000 8 C 2.381202 1.387104 0.000000 9 C 2.766778 2.418726 1.383029 0.000000 10 H 3.849918 3.394928 2.141106 1.083185 0.000000 11 Br 4.160685 2.868876 1.919076 2.855670 2.945254 12 H 2.157874 1.080929 2.151463 3.397730 4.285004 13 H 1.083421 2.138980 3.364101 3.850198 4.933338 14 H 2.154800 3.407850 3.854099 3.394581 4.293763 15 H 4.452538 4.690995 3.867467 2.487636 2.252077 16 O 4.249391 5.302618 5.302024 4.318568 4.811030 17 H 6.439797 7.193570 6.753471 5.473706 5.454354 18 H 6.439285 7.192488 6.751919 5.472090 5.452324 19 H 6.258904 6.732964 6.015244 4.642025 4.349441 11 12 13 14 15 11 Br 0.000000 12 H 2.980325 0.000000 13 H 5.007853 2.477584 0.000000 14 H 5.773095 4.303662 2.472363 0.000000 15 H 5.147320 5.750166 5.415549 3.708801 0.000000 16 O 7.117456 6.310029 4.688472 2.216357 3.146182 17 H 8.258326 8.260904 7.080230 4.701375 3.261148 18 H 8.256308 8.259799 7.080073 4.701790 3.259732 19 H 7.283438 7.809540 7.087412 4.913196 2.161322 16 17 18 19 16 O 0.000000 17 H 2.694061 0.000000 18 H 2.694883 1.759515 0.000000 19 H 3.299982 1.776620 1.776600 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 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 4.485391 -1.523020 0.000110 2 6 0 3.527859 -0.345492 0.000083 3 7 0 2.193749 -0.690265 -0.000584 4 6 0 1.059186 0.144150 -0.000334 5 6 0 1.125197 1.540602 -0.000297 6 6 0 -0.055257 2.274168 -0.000107 7 6 0 -1.302024 1.658699 0.000022 8 6 0 -1.344616 0.272250 -0.000042 9 6 0 -0.190155 -0.489319 -0.000209 10 1 0 -0.254534 -1.570589 -0.000235 11 35 0 -3.042753 -0.621720 0.000121 12 1 0 -2.212872 2.240733 0.000167 13 1 0 -0.000604 3.356210 -0.000069 14 1 0 2.085600 2.029434 -0.000383 15 1 0 1.994967 -1.678259 -0.000893 16 8 0 3.930898 0.801788 0.000670 17 1 0 5.127183 -1.446242 -0.878661 18 1 0 5.124735 -1.448196 0.880851 19 1 0 3.994976 -2.497571 -0.001624 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0996148 0.3190607 0.2774461 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 793.2909724480 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 371 RedAO= T EigKep= 1.69D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163644/Gau-439157.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) = -3013.94067304 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 371 NBasis= 371 NAE= 53 NBE= 53 NFC= 0 NFV= 0 NROrb= 371 NOA= 53 NOB= 53 NVA= 318 NVB= 318 **** Warning!!: The largest alpha MO coefficient is 0.18780020D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 2.81D-14 1.67D-09 XBig12= 2.11D+02 8.45D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 2.81D-14 1.67D-09 XBig12= 4.57D+01 1.35D+00. 57 vectors produced by pass 2 Test12= 2.81D-14 1.67D-09 XBig12= 6.08D-01 9.25D-02. 57 vectors produced by pass 3 Test12= 2.81D-14 1.67D-09 XBig12= 4.74D-03 7.43D-03. 57 vectors produced by pass 4 Test12= 2.81D-14 1.67D-09 XBig12= 1.89D-05 4.60D-04. 54 vectors produced by pass 5 Test12= 2.81D-14 1.67D-09 XBig12= 3.49D-08 2.61D-05. 28 vectors produced by pass 6 Test12= 2.81D-14 1.67D-09 XBig12= 4.70D-11 7.06D-07. 3 vectors produced by pass 7 Test12= 2.81D-14 1.67D-09 XBig12= 7.48D-14 2.61D-08. InvSVY: IOpt=1 It= 1 EMax= 4.93D-15 Solved reduced A of dimension 370 with 60 vectors. Isotropic polarizability for W= 0.000000 132.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -482.82303 -62.47725 -56.29710 -56.29318 -56.29310 Alpha occ. eigenvalues -- -19.10610 -14.37314 -10.29475 -10.24201 -10.24151 Alpha occ. eigenvalues -- -10.19741 -10.19121 -10.19088 -10.18886 -10.18189 Alpha occ. eigenvalues -- -8.69570 -6.52677 -6.51423 -6.51402 -2.63715 Alpha occ. eigenvalues -- -2.63345 -2.63336 -2.62333 -2.62331 -1.06110 Alpha occ. eigenvalues -- -0.96449 -0.88329 -0.81456 -0.78291 -0.75013 Alpha occ. eigenvalues -- -0.73460 -0.65176 -0.63739 -0.57877 -0.55449 Alpha occ. eigenvalues -- -0.51530 -0.49921 -0.47251 -0.47194 -0.45536 Alpha occ. eigenvalues -- -0.43074 -0.42775 -0.42031 -0.42021 -0.38789 Alpha occ. eigenvalues -- -0.38536 -0.36692 -0.33968 -0.31136 -0.29871 Alpha occ. eigenvalues -- -0.27439 -0.26073 -0.24250 Alpha virt. eigenvalues -- -0.03958 -0.03266 -0.02453 -0.01468 0.00597 Alpha virt. eigenvalues -- 0.01561 0.01637 0.02950 0.03530 0.03659 Alpha virt. eigenvalues -- 0.04261 0.05047 0.05231 0.05991 0.07301 Alpha virt. eigenvalues -- 0.07403 0.08201 0.08405 0.08519 0.09447 Alpha virt. eigenvalues -- 0.10290 0.11136 0.12146 0.12524 0.12774 Alpha virt. eigenvalues -- 0.13416 0.13722 0.13932 0.14732 0.15087 Alpha virt. eigenvalues -- 0.15383 0.16495 0.17296 0.17315 0.17750 Alpha virt. eigenvalues -- 0.19058 0.19522 0.19618 0.19968 0.20272 Alpha virt. eigenvalues -- 0.21623 0.22007 0.22744 0.22776 0.23275 Alpha virt. eigenvalues -- 0.24000 0.24613 0.25604 0.25914 0.27010 Alpha virt. eigenvalues -- 0.27055 0.27577 0.28315 0.28947 0.29541 Alpha virt. eigenvalues -- 0.29880 0.30517 0.31519 0.33129 0.33524 Alpha virt. eigenvalues -- 0.33967 0.34754 0.35806 0.36066 0.38780 Alpha virt. eigenvalues -- 0.39833 0.40038 0.42389 0.43481 0.44052 Alpha virt. eigenvalues -- 0.45434 0.46424 0.46647 0.47601 0.49071 Alpha virt. eigenvalues -- 0.50621 0.50760 0.52164 0.52545 0.53086 Alpha virt. eigenvalues -- 0.53176 0.55093 0.55605 0.55936 0.57720 Alpha virt. eigenvalues -- 0.58175 0.59713 0.60217 0.60487 0.61624 Alpha virt. eigenvalues -- 0.62628 0.62891 0.63943 0.65003 0.65198 Alpha virt. eigenvalues -- 0.65912 0.67447 0.68817 0.69772 0.69992 Alpha virt. eigenvalues -- 0.70836 0.71332 0.72906 0.74712 0.75612 Alpha virt. eigenvalues -- 0.76845 0.77451 0.78701 0.79374 0.79740 Alpha virt. eigenvalues -- 0.80286 0.81365 0.82588 0.82733 0.84543 Alpha virt. eigenvalues -- 0.85378 0.87116 0.88990 0.89150 0.91124 Alpha virt. eigenvalues -- 0.91215 0.92346 0.95584 0.96371 0.98321 Alpha virt. eigenvalues -- 1.02681 1.02842 1.07389 1.08511 1.10043 Alpha virt. eigenvalues -- 1.12014 1.12313 1.12799 1.13496 1.14595 Alpha virt. eigenvalues -- 1.16823 1.19145 1.21046 1.21368 1.22996 Alpha virt. eigenvalues -- 1.23365 1.27717 1.27879 1.28556 1.29142 Alpha virt. eigenvalues -- 1.31116 1.31603 1.34143 1.34591 1.35723 Alpha virt. eigenvalues -- 1.38527 1.41401 1.43463 1.43931 1.46332 Alpha virt. eigenvalues -- 1.51143 1.51717 1.53359 1.54607 1.56946 Alpha virt. eigenvalues -- 1.59412 1.60509 1.60644 1.67659 1.69285 Alpha virt. eigenvalues -- 1.72363 1.74343 1.75012 1.76387 1.77882 Alpha virt. eigenvalues -- 1.81373 1.81895 1.84413 1.85371 1.89003 Alpha virt. eigenvalues -- 1.90243 1.91222 1.92052 1.92702 1.95923 Alpha virt. eigenvalues -- 1.97776 2.01687 2.01805 2.09217 2.10374 Alpha virt. eigenvalues -- 2.14931 2.15238 2.18591 2.22458 2.24085 Alpha virt. eigenvalues -- 2.26466 2.28466 2.30665 2.31976 2.33444 Alpha virt. eigenvalues -- 2.34028 2.41072 2.46302 2.50500 2.53631 Alpha virt. eigenvalues -- 2.55466 2.61970 2.63576 2.64266 2.65941 Alpha virt. eigenvalues -- 2.69031 2.72225 2.73364 2.78104 2.78986 Alpha virt. eigenvalues -- 2.80041 2.80682 2.82248 2.83671 2.84091 Alpha virt. eigenvalues -- 2.84743 2.87112 2.89960 2.98594 3.00516 Alpha virt. eigenvalues -- 3.05016 3.08327 3.10384 3.14150 3.14341 Alpha virt. eigenvalues -- 3.16223 3.17349 3.20826 3.21501 3.25991 Alpha virt. eigenvalues -- 3.27045 3.27166 3.27712 3.31762 3.33604 Alpha virt. eigenvalues -- 3.35646 3.36916 3.37326 3.38921 3.42119 Alpha virt. eigenvalues -- 3.42411 3.45331 3.45921 3.47157 3.48700 Alpha virt. eigenvalues -- 3.53663 3.55854 3.56554 3.57568 3.58279 Alpha virt. eigenvalues -- 3.58478 3.59684 3.61950 3.64375 3.65404 Alpha virt. eigenvalues -- 3.70636 3.73800 3.74617 3.79034 3.81159 Alpha virt. eigenvalues -- 3.84212 3.87342 3.90079 3.91668 3.91933 Alpha virt. eigenvalues -- 3.92389 3.94875 4.00198 4.08201 4.15549 Alpha virt. eigenvalues -- 4.19316 4.25741 4.33991 4.36688 4.47390 Alpha virt. eigenvalues -- 4.59701 4.74565 4.77998 4.96299 5.03490 Alpha virt. eigenvalues -- 5.05585 5.07707 5.11671 5.27215 5.32669 Alpha virt. eigenvalues -- 5.41740 5.54960 5.72325 6.13050 6.19056 Alpha virt. eigenvalues -- 6.24224 6.24313 6.41000 6.42455 6.82545 Alpha virt. eigenvalues -- 6.91449 6.98324 7.06052 7.23997 7.29848 Alpha virt. eigenvalues -- 7.56165 7.68724 7.86737 23.63634 23.95412 Alpha virt. eigenvalues -- 23.99434 24.00612 24.07692 24.08570 24.11439 Alpha virt. eigenvalues -- 24.17210 35.68993 48.11695 50.04810 289.76937 Alpha virt. eigenvalues -- 289.89720 290.097001020.95745 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.799746 -0.184126 -0.068224 -0.200636 0.060632 0.007360 2 C -0.184126 4.965746 0.416591 -0.071555 -0.093871 -0.069135 3 N -0.068224 0.416591 6.689440 -0.093562 -0.053763 0.017800 4 C -0.200636 -0.071555 -0.093562 8.324368 -0.022393 -0.532089 5 C 0.060632 -0.093871 -0.053763 -0.022393 8.101567 -0.813954 6 C 0.007360 -0.069135 0.017800 -0.532089 -0.813954 7.929462 7 C 0.015308 0.059119 0.046591 -0.636278 -0.065316 -0.093989 8 C -0.003378 -0.014678 0.083606 -0.383312 -0.539610 0.425224 9 C -0.007040 0.004176 -0.043117 -0.511612 -1.536974 -1.014997 10 H -0.001840 0.004936 -0.007418 0.021336 0.027840 0.016616 11 Br -0.000020 -0.000786 -0.001603 0.052817 0.006362 0.038919 12 H -0.000026 -0.000295 0.000151 -0.007076 0.038164 -0.053891 13 H 0.000242 0.001731 -0.000491 0.026435 -0.075222 0.429086 14 H 0.001860 0.009361 -0.002509 -0.108293 0.498674 -0.069687 15 H 0.037787 -0.051511 0.351489 -0.101856 0.036514 0.004149 16 O -0.014993 0.456301 0.027643 -0.473591 0.290863 0.104387 17 H 0.401438 -0.021551 -0.000400 -0.006452 -0.001957 0.000287 18 H 0.401378 -0.021542 -0.000406 -0.006427 -0.001981 0.000279 19 H 0.391447 -0.061488 0.001704 0.038373 0.009024 0.001178 7 8 9 10 11 12 1 C 0.015308 -0.003378 -0.007040 -0.001840 -0.000020 -0.000026 2 C 0.059119 -0.014678 0.004176 0.004936 -0.000786 -0.000295 3 N 0.046591 0.083606 -0.043117 -0.007418 -0.001603 0.000151 4 C -0.636278 -0.383312 -0.511612 0.021336 0.052817 -0.007076 5 C -0.065316 -0.539610 -1.536974 0.027840 0.006362 0.038164 6 C -0.093989 0.425224 -1.014997 0.016616 0.038919 -0.053891 7 C 6.915675 0.132933 -0.376408 -0.031855 0.099975 0.467733 8 C 0.132933 5.886837 0.094638 -0.036767 -0.183897 -0.098589 9 C -0.376408 0.094638 9.871159 0.330010 0.122014 -0.006424 10 H -0.031855 -0.036767 0.330010 0.570772 -0.004100 0.000010 11 Br 0.099975 -0.183897 0.122014 -0.004100 34.940765 -0.005557 12 H 0.467733 -0.098589 -0.006424 0.000010 -0.005557 0.557390 13 H -0.063816 0.025214 -0.007309 0.000059 -0.000494 -0.005634 14 H 0.036041 -0.011701 -0.002789 -0.000382 -0.000196 -0.000341 15 H 0.001593 -0.002342 0.013120 0.013022 0.000477 -0.000001 16 O 0.008214 0.003476 -0.075452 0.000047 0.000089 0.000010 17 H 0.000015 -0.000090 0.003728 0.000001 0.000004 0.000000 18 H 0.000015 -0.000092 0.003729 0.000001 0.000004 0.000000 19 H -0.000402 -0.001956 -0.024913 0.000007 -0.000048 0.000000 13 14 15 16 17 18 1 C 0.000242 0.001860 0.037787 -0.014993 0.401438 0.401378 2 C 0.001731 0.009361 -0.051511 0.456301 -0.021551 -0.021542 3 N -0.000491 -0.002509 0.351489 0.027643 -0.000400 -0.000406 4 C 0.026435 -0.108293 -0.101856 -0.473591 -0.006452 -0.006427 5 C -0.075222 0.498674 0.036514 0.290863 -0.001957 -0.001981 6 C 0.429086 -0.069687 0.004149 0.104387 0.000287 0.000279 7 C -0.063816 0.036041 0.001593 0.008214 0.000015 0.000015 8 C 0.025214 -0.011701 -0.002342 0.003476 -0.000090 -0.000092 9 C -0.007309 -0.002789 0.013120 -0.075452 0.003728 0.003729 10 H 0.000059 -0.000382 0.013022 0.000047 0.000001 0.000001 11 Br -0.000494 -0.000196 0.000477 0.000089 0.000004 0.000004 12 H -0.005634 -0.000341 -0.000001 0.000010 0.000000 0.000000 13 H 0.580933 -0.004775 0.000033 -0.000058 0.000000 0.000000 14 H -0.004775 0.503528 -0.000207 -0.003888 0.000003 0.000004 15 H 0.000033 -0.000207 0.469854 0.006353 -0.000690 -0.000693 16 O -0.000058 -0.003888 0.006353 8.139516 0.000099 0.000103 17 H 0.000000 0.000003 -0.000690 0.000099 0.525046 -0.023758 18 H 0.000000 0.000004 -0.000693 0.000103 -0.023758 0.525116 19 H -0.000000 0.000028 0.005613 0.005905 -0.027681 -0.027684 19 1 C 0.391447 2 C -0.061488 3 N 0.001704 4 C 0.038373 5 C 0.009024 6 C 0.001178 7 C -0.000402 8 C -0.001956 9 C -0.024913 10 H 0.000007 11 Br -0.000048 12 H 0.000000 13 H -0.000000 14 H 0.000028 15 H 0.005613 16 O 0.005905 17 H -0.027681 18 H -0.027684 19 H 0.579890 Mulliken charges: 1 1 C -0.636915 2 C 0.672575 3 N -0.363522 4 C 0.691804 5 C 0.135401 6 C -0.327005 7 C -0.515148 8 C 0.624483 9 C -0.835541 10 H 0.097705 11 Br -0.064727 12 H 0.114374 13 H 0.094066 14 H 0.155269 15 H 0.217294 16 O -0.475024 17 H 0.151956 18 H 0.151952 19 H 0.111004 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.222003 2 C 0.672575 3 N -0.146227 4 C 0.691804 5 C 0.290670 6 C -0.232940 7 C -0.400774 8 C 0.624483 9 C -0.737836 11 Br -0.064727 16 O -0.475024 APT charges: 1 1 C -0.079212 2 C 1.210146 3 N -0.924313 4 C 0.522934 5 C -0.195356 6 C 0.093897 7 C -0.250527 8 C 0.441693 9 C -0.262044 10 H 0.056028 11 Br -0.257352 12 H 0.066233 13 H 0.029351 14 H 0.122565 15 H 0.170253 16 O -0.778919 17 H 0.021267 18 H 0.021232 19 H -0.007876 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.044589 2 C 1.210146 3 N -0.754060 4 C 0.522934 5 C -0.072791 6 C 0.123248 7 C -0.184294 8 C 0.441693 9 C -0.206016 11 Br -0.257352 16 O -0.778919 Electronic spatial extent (au): = 3502.0284 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5895 Y= -2.4705 Z= -0.0014 Tot= 2.5399 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.3115 YY= -69.1928 ZZ= -80.2732 XY= -13.7228 XZ= -0.0055 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7190 YY= 8.3997 ZZ= -2.6807 XY= -13.7228 XZ= -0.0055 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -93.6581 YYY= -14.1664 ZZZ= 0.0116 XYY= -23.9261 XXY= -53.9518 XXZ= -0.0194 XZZ= -21.6108 YZZ= -10.3104 YYZ= -0.0029 XYZ= -0.0090 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3373.8547 YYYY= -656.2967 ZZZZ= -98.4529 XXXY= -133.8251 XXXZ= -0.1285 YYYX= 41.7858 YYYZ= 0.0148 ZZZX= 0.0173 ZZZY= -0.0072 XXYY= -657.2098 XXZZ= -565.9543 YYZZ= -148.3886 XXYZ= -0.0447 YYXZ= -0.0136 ZZXY= 18.1304 N-N= 7.932909724480D+02 E-N=-8.763840379349D+03 KE= 3.009332705623D+03 Exact polarizability: 190.678 -1.213 131.182 0.002 0.003 75.635 Approx polarizability: 262.335 9.331 219.184 0.001 0.010 120.895 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 --- -5.1988 -1.6757 -1.1169 -0.0122 -0.0104 -0.0081 Low frequencies --- 24.5040 37.0811 86.5663 Diagonal vibrational polarizability: 28.5575286 4.4685651 203.1818213 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 -- 24.4957 37.0810 86.5662 Red. masses -- 1.1208 7.6654 2.9172 Frc consts -- 0.0004 0.0062 0.0129 IR Inten -- 0.0603 9.3733 1.9363 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.00 0.00 -0.14 -0.00 -0.00 0.24 2 6 -0.00 -0.00 0.02 -0.00 -0.00 0.11 -0.00 -0.00 -0.00 3 7 -0.00 -0.00 0.06 0.00 0.00 -0.23 -0.00 0.00 -0.17 4 6 -0.00 -0.00 0.03 0.00 0.00 -0.16 -0.00 0.00 -0.15 5 6 0.00 -0.00 0.02 -0.00 0.00 -0.18 -0.00 0.00 -0.04 6 6 0.00 -0.00 -0.00 0.00 0.00 -0.14 0.00 0.00 0.10 7 6 0.00 -0.00 -0.01 0.00 0.00 -0.08 0.00 0.00 0.12 8 6 -0.00 -0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 9 6 -0.00 -0.00 0.03 0.00 0.00 -0.10 0.00 0.00 -0.17 10 1 -0.00 -0.00 0.04 0.00 0.00 -0.07 0.00 0.00 -0.26 11 35 -0.00 0.00 -0.01 0.00 0.00 0.07 0.00 -0.00 0.02 12 1 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 0.24 13 1 0.00 -0.00 -0.01 -0.00 0.00 -0.16 0.00 0.00 0.20 14 1 0.00 -0.00 0.03 -0.00 0.00 -0.21 -0.00 0.00 -0.04 15 1 -0.00 -0.00 0.07 0.00 0.00 -0.47 -0.00 0.00 -0.10 16 8 0.00 -0.00 -0.00 -0.00 -0.00 0.53 -0.00 -0.00 -0.06 17 1 -0.40 -0.28 -0.38 -0.19 0.02 -0.28 -0.12 -0.30 0.12 18 1 0.40 0.28 -0.38 0.19 -0.02 -0.28 0.12 0.30 0.13 19 1 -0.00 -0.00 0.46 -0.00 0.00 -0.07 -0.00 -0.00 0.64 4 5 6 A A A Frequencies -- 122.5880 167.6003 208.7844 Red. masses -- 5.8633 5.2243 9.5669 Frc consts -- 0.0519 0.0865 0.2457 IR Inten -- 4.0003 0.3436 3.7033 Atom AN X Y Z X Y Z X Y Z 1 6 -0.24 -0.22 -0.00 -0.00 0.00 0.03 0.02 -0.15 0.00 2 6 -0.06 -0.06 0.00 -0.00 -0.00 -0.02 0.25 0.06 -0.00 3 7 -0.09 0.10 0.00 -0.00 -0.00 -0.12 0.18 0.21 -0.00 4 6 -0.03 0.17 0.00 -0.00 -0.00 0.00 0.08 0.10 -0.00 5 6 -0.04 0.17 0.00 -0.00 -0.00 -0.26 -0.04 0.10 -0.00 6 6 -0.07 0.15 -0.00 0.00 0.00 -0.05 -0.12 -0.02 -0.00 7 6 -0.06 0.13 -0.00 0.00 0.00 0.25 -0.07 -0.13 -0.00 8 6 -0.03 0.12 0.00 0.00 0.00 0.31 0.01 -0.14 0.00 9 6 -0.01 0.17 0.00 0.00 -0.00 0.32 0.10 -0.03 0.00 10 1 0.01 0.17 0.00 0.00 -0.00 0.42 0.22 -0.04 0.00 11 35 0.10 -0.09 -0.00 0.00 -0.00 -0.07 -0.16 0.00 0.00 12 1 -0.07 0.11 -0.00 0.00 0.00 0.30 -0.11 -0.20 -0.00 13 1 -0.09 0.15 -0.00 0.00 0.00 -0.19 -0.24 -0.01 -0.00 14 1 -0.04 0.19 0.00 -0.00 0.00 -0.57 -0.08 0.18 -0.00 15 1 -0.19 0.12 0.00 -0.00 -0.00 -0.08 0.19 0.21 -0.00 16 8 0.09 -0.12 0.00 -0.00 -0.00 0.01 0.48 -0.02 0.00 17 1 -0.23 -0.33 -0.00 -0.00 -0.05 0.02 0.03 -0.29 -0.00 18 1 -0.23 -0.33 0.00 0.00 0.05 0.02 0.03 -0.29 0.00 19 1 -0.41 -0.14 0.00 -0.00 -0.00 0.09 -0.18 -0.05 0.00 7 8 9 A A A Frequencies -- 253.8914 299.3014 351.7354 Red. masses -- 4.1975 6.5721 4.0664 Frc consts -- 0.1594 0.3469 0.2964 IR Inten -- 0.2531 3.8096 1.1693 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.07 -0.20 -0.05 -0.00 0.29 0.00 0.00 2 6 0.00 -0.00 0.10 -0.05 0.07 0.00 0.05 -0.16 -0.00 3 7 -0.00 -0.00 0.31 -0.02 0.06 0.00 -0.00 -0.07 -0.00 4 6 -0.00 0.00 -0.09 -0.04 -0.03 0.00 -0.01 0.03 -0.00 5 6 -0.00 0.00 -0.23 -0.17 -0.03 -0.00 -0.15 0.06 0.00 6 6 0.00 0.00 -0.03 -0.21 -0.11 -0.00 -0.20 0.03 0.00 7 6 0.00 0.00 0.22 -0.11 -0.24 0.00 -0.18 0.02 0.00 8 6 -0.00 0.00 -0.02 0.06 -0.22 -0.00 -0.05 0.02 0.00 9 6 -0.00 0.00 -0.23 0.06 -0.19 -0.00 -0.03 0.06 0.00 10 1 -0.00 0.00 -0.33 0.14 -0.19 -0.00 -0.05 0.06 0.00 11 35 -0.00 -0.00 -0.00 0.12 0.11 -0.00 0.04 0.03 -0.00 12 1 0.00 0.00 0.51 -0.20 -0.39 0.00 -0.23 -0.05 0.00 13 1 0.00 0.00 0.00 -0.31 -0.10 -0.00 -0.22 0.03 -0.00 14 1 -0.00 0.00 -0.29 -0.20 0.04 -0.00 -0.20 0.15 0.00 15 1 -0.00 -0.00 0.38 0.02 0.05 0.00 -0.09 -0.06 -0.00 16 8 0.00 0.00 -0.00 -0.03 0.06 0.00 0.02 -0.16 -0.00 17 1 -0.03 0.16 -0.08 -0.19 -0.17 -0.00 0.27 0.20 0.00 18 1 0.03 -0.16 -0.08 -0.19 -0.17 0.00 0.27 0.20 -0.00 19 1 -0.00 0.00 -0.23 -0.37 0.04 -0.00 0.56 -0.14 -0.00 10 11 12 A A A Frequencies -- 396.4307 446.0033 520.9026 Red. masses -- 6.2233 3.0258 1.2781 Frc consts -- 0.5762 0.3546 0.2043 IR Inten -- 0.9626 3.0244 53.1540 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 2 6 0.06 0.12 -0.00 -0.00 -0.00 0.03 0.00 0.00 0.09 3 7 0.01 0.03 -0.00 -0.00 -0.00 0.05 0.00 -0.00 -0.11 4 6 -0.19 -0.22 -0.00 -0.00 0.00 -0.11 0.00 -0.00 -0.03 5 6 -0.13 -0.25 -0.00 -0.00 0.00 -0.18 -0.00 -0.00 0.01 6 6 0.02 -0.04 0.00 0.00 -0.00 0.25 -0.00 -0.00 0.02 7 6 -0.08 0.16 -0.00 -0.00 -0.00 -0.09 -0.00 0.00 -0.03 8 6 -0.15 0.16 0.00 -0.00 0.00 -0.21 -0.00 0.00 0.03 9 6 -0.27 -0.06 0.00 0.00 -0.00 0.15 0.00 0.00 0.01 10 1 -0.50 -0.05 0.00 0.00 -0.00 0.58 -0.00 0.00 -0.05 11 35 0.06 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 12 1 -0.02 0.25 -0.00 -0.00 -0.00 -0.05 -0.00 0.00 -0.07 13 1 0.24 -0.05 -0.00 0.00 -0.00 0.65 0.00 -0.00 0.05 14 1 -0.06 -0.38 -0.00 -0.00 0.00 -0.22 -0.00 0.00 0.03 15 1 0.21 -0.01 -0.00 0.00 0.00 -0.04 -0.00 -0.00 0.94 16 8 0.29 0.04 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.01 17 1 -0.02 0.03 0.00 -0.02 0.04 -0.02 -0.10 0.13 -0.07 18 1 -0.02 0.03 -0.00 0.02 -0.04 -0.02 0.10 -0.13 -0.07 19 1 -0.06 0.08 0.00 -0.00 0.00 -0.04 -0.00 0.00 -0.14 13 14 15 A A A Frequencies -- 538.8096 569.1323 626.9023 Red. masses -- 4.0127 4.6283 2.3449 Frc consts -- 0.6864 0.8833 0.5430 IR Inten -- 22.4331 2.7186 1.6254 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.20 0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 2 6 -0.18 -0.04 0.00 0.00 0.00 -0.09 -0.00 -0.00 0.29 3 7 -0.18 0.08 -0.00 0.00 0.00 -0.12 -0.00 0.00 -0.08 4 6 -0.11 0.08 -0.00 0.00 -0.00 0.38 -0.00 0.00 0.04 5 6 0.06 0.06 -0.00 -0.00 -0.00 -0.05 -0.00 0.00 0.03 6 6 0.07 0.03 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 7 6 0.13 -0.10 -0.00 0.00 -0.00 0.15 0.00 -0.00 0.04 8 6 0.01 -0.10 0.00 -0.00 0.00 -0.36 0.00 -0.00 -0.06 9 6 -0.02 -0.07 0.00 0.00 -0.00 0.04 -0.00 -0.00 0.01 10 1 0.11 -0.08 -0.00 -0.00 -0.00 -0.13 -0.00 -0.00 0.05 11 35 0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 12 1 0.12 -0.11 -0.00 0.00 -0.00 0.50 0.00 -0.00 0.09 13 1 -0.04 0.03 0.00 0.00 0.00 -0.18 0.00 0.00 -0.14 14 1 0.12 -0.06 0.00 -0.00 -0.00 -0.43 0.00 -0.00 -0.07 15 1 -0.21 0.08 0.00 -0.00 -0.00 0.38 0.00 0.00 -0.61 16 8 0.18 -0.17 0.00 -0.00 -0.00 0.04 -0.00 0.00 -0.12 17 1 -0.07 0.50 0.01 0.08 -0.11 0.05 -0.27 0.34 -0.15 18 1 -0.07 0.50 -0.01 -0.08 0.11 0.05 0.27 -0.34 -0.15 19 1 0.35 -0.00 -0.00 0.00 -0.00 0.08 -0.00 0.00 -0.23 16 17 18 A A A Frequencies -- 660.6350 691.0153 711.3733 Red. masses -- 6.3433 2.3150 6.3321 Frc consts -- 1.6311 0.6513 1.8880 IR Inten -- 3.9679 18.8147 8.5765 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.15 -0.00 0.00 -0.00 0.00 -0.22 0.21 -0.00 2 6 0.05 -0.01 -0.00 -0.00 -0.00 0.02 -0.05 -0.02 0.00 3 7 -0.01 0.12 0.00 -0.00 0.00 -0.01 0.08 -0.22 -0.00 4 6 -0.19 -0.02 0.00 0.00 0.00 0.19 0.17 -0.13 0.00 5 6 -0.19 0.04 -0.00 0.00 0.00 -0.13 -0.17 -0.05 -0.00 6 6 0.04 0.39 0.00 0.00 -0.00 0.16 -0.10 0.18 0.00 7 6 0.20 0.06 -0.00 -0.00 -0.00 -0.12 -0.08 0.16 -0.00 8 6 0.17 -0.03 0.00 -0.00 -0.00 0.13 0.29 0.11 0.00 9 6 -0.04 -0.32 -0.00 -0.00 0.00 -0.09 0.22 -0.07 -0.00 10 1 -0.07 -0.32 -0.00 -0.00 0.00 -0.59 0.06 -0.06 -0.00 11 35 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 12 1 0.06 -0.17 -0.00 0.00 0.00 -0.49 -0.23 -0.08 -0.00 13 1 0.06 0.39 0.00 -0.00 -0.00 0.02 0.12 0.17 -0.00 14 1 -0.04 -0.25 -0.00 0.00 0.00 -0.52 -0.22 0.04 -0.00 15 1 -0.01 0.11 0.00 -0.00 0.00 -0.16 0.13 -0.22 -0.00 16 8 -0.09 0.04 0.00 -0.00 0.00 -0.01 0.09 -0.08 -0.00 17 1 0.15 -0.20 -0.00 -0.02 0.02 -0.01 -0.22 0.28 0.01 18 1 0.15 -0.20 0.01 0.02 -0.02 -0.01 -0.22 0.28 -0.01 19 1 0.10 -0.13 0.00 0.00 -0.00 -0.01 -0.15 0.18 -0.00 19 20 21 A A A Frequencies -- 794.5195 863.9396 867.1785 Red. masses -- 1.3312 4.8204 1.5580 Frc consts -- 0.4951 2.1198 0.6903 IR Inten -- 35.3766 17.3786 20.0668 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.02 -0.09 -0.00 -0.00 0.00 -0.00 2 6 -0.00 -0.00 0.01 -0.08 -0.03 -0.00 0.00 0.00 0.00 3 7 0.00 0.00 -0.02 -0.03 0.34 0.00 0.00 -0.00 -0.02 4 6 0.00 -0.00 0.07 0.03 0.02 0.00 -0.00 -0.00 0.09 5 6 -0.00 -0.00 -0.06 -0.08 -0.20 -0.00 0.00 0.00 -0.01 6 6 -0.00 -0.00 -0.07 0.02 -0.21 0.00 -0.00 0.00 0.01 7 6 -0.00 0.00 -0.10 -0.09 0.11 -0.00 0.00 -0.00 -0.02 8 6 0.00 0.00 0.06 0.20 0.10 0.00 -0.00 -0.00 0.06 9 6 0.00 0.00 0.00 0.14 -0.01 -0.00 -0.00 0.00 -0.19 10 1 -0.00 0.00 -0.17 0.11 -0.00 0.01 -0.00 -0.00 0.97 11 35 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 12 1 0.00 -0.00 0.61 -0.07 0.14 0.00 0.00 -0.00 0.06 13 1 0.00 -0.00 0.65 0.37 -0.23 -0.00 -0.00 0.00 -0.02 14 1 0.00 -0.00 0.37 -0.10 -0.18 0.00 0.00 0.00 -0.03 15 1 0.00 0.00 -0.07 -0.09 0.36 0.00 0.00 -0.00 0.04 16 8 -0.00 -0.00 -0.01 -0.08 -0.06 -0.00 0.00 0.00 -0.00 17 1 -0.01 0.01 -0.00 0.02 0.19 0.02 0.01 -0.01 0.00 18 1 0.01 -0.01 -0.00 0.02 0.19 -0.02 -0.01 0.01 0.00 19 1 -0.00 0.00 -0.00 0.37 -0.26 0.00 -0.00 0.00 0.01 22 23 24 A A A Frequencies -- 918.4543 971.1151 993.8527 Red. masses -- 1.3717 6.6125 1.3055 Frc consts -- 0.6817 3.6741 0.7598 IR Inten -- 1.7952 8.6588 1.1445 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.17 0.18 -0.00 -0.00 0.00 0.00 2 6 0.00 -0.00 0.01 0.17 -0.21 0.00 0.00 -0.00 -0.00 3 7 0.00 0.00 -0.01 0.35 0.22 0.00 0.00 0.00 0.01 4 6 0.00 -0.00 0.06 0.06 -0.01 -0.00 0.00 0.00 -0.01 5 6 -0.00 0.00 -0.11 0.00 0.02 0.00 -0.00 -0.00 0.09 6 6 -0.00 0.00 -0.04 0.02 0.06 0.00 -0.00 0.00 -0.12 7 6 0.00 -0.00 0.12 0.03 0.00 -0.00 0.00 -0.00 0.05 8 6 -0.00 -0.00 -0.03 -0.21 -0.06 0.00 -0.00 -0.00 0.00 9 6 -0.00 -0.00 -0.01 -0.12 -0.09 0.00 -0.00 0.00 -0.02 10 1 -0.00 -0.00 0.01 -0.21 -0.09 -0.00 0.00 0.00 0.04 11 35 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 12 1 -0.00 0.00 -0.67 0.12 0.16 0.00 0.00 0.00 -0.33 13 1 -0.00 0.00 0.24 -0.05 0.07 -0.00 0.00 -0.00 0.72 14 1 0.00 -0.00 0.68 0.04 -0.04 -0.00 -0.00 0.00 -0.58 15 1 0.00 0.00 -0.03 0.30 0.23 0.00 -0.00 0.00 0.01 16 8 -0.00 -0.00 -0.00 -0.17 -0.20 -0.00 -0.00 -0.00 0.00 17 1 0.00 -0.00 0.00 -0.19 0.27 0.00 -0.01 0.00 -0.00 18 1 -0.00 0.00 0.00 -0.19 0.27 -0.00 0.01 -0.00 -0.00 19 1 -0.00 0.00 0.00 -0.20 0.21 0.00 -0.00 0.00 -0.01 25 26 27 A A A Frequencies -- 1011.7802 1017.1993 1051.9273 Red. masses -- 5.3855 1.6649 1.6972 Frc consts -- 3.2482 1.0150 1.1065 IR Inten -- 5.8062 53.5280 5.8841 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.00 -0.09 -0.14 -0.00 0.00 0.00 -0.17 2 6 0.03 -0.02 0.00 -0.06 0.04 -0.00 -0.00 -0.00 0.18 3 7 -0.01 0.01 -0.00 0.08 -0.02 0.00 -0.00 0.00 -0.02 4 6 -0.00 0.01 -0.00 0.03 -0.04 0.00 -0.00 0.00 -0.01 5 6 -0.33 -0.20 0.00 -0.02 -0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.06 0.00 -0.00 0.06 -0.00 0.00 -0.00 -0.00 7 6 0.28 -0.16 -0.00 0.03 -0.03 -0.00 -0.00 0.00 0.00 8 6 -0.06 -0.05 0.00 -0.06 -0.02 0.00 0.00 0.00 0.00 9 6 0.07 0.35 0.00 -0.00 0.04 -0.00 0.00 -0.00 0.00 10 1 0.25 0.35 -0.00 -0.00 0.04 0.00 -0.00 -0.00 -0.01 11 35 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 12 1 0.30 -0.14 0.00 0.02 -0.03 -0.00 -0.00 -0.00 -0.00 13 1 0.14 0.04 -0.00 -0.04 0.06 0.00 -0.00 -0.00 0.01 14 1 -0.32 -0.28 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.02 15 1 -0.11 0.03 0.00 0.25 -0.06 0.00 -0.00 -0.00 0.01 16 8 -0.01 -0.03 -0.00 0.01 0.06 0.00 0.00 0.00 -0.03 17 1 0.01 -0.11 -0.02 -0.04 0.37 0.07 0.47 -0.38 0.17 18 1 0.00 -0.11 0.02 -0.04 0.37 -0.07 -0.48 0.38 0.17 19 1 -0.20 0.17 0.00 0.59 -0.48 -0.00 0.00 -0.00 0.37 28 29 30 A A A Frequencies -- 1092.4604 1122.4241 1194.7601 Red. masses -- 2.0426 1.5830 1.1371 Frc consts -- 1.4363 1.1750 0.9564 IR Inten -- 14.6009 14.6110 5.7973 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 2 6 0.02 -0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 3 7 0.01 -0.01 -0.00 -0.02 -0.03 -0.00 -0.01 0.01 0.00 4 6 0.00 -0.00 0.00 0.02 0.03 0.00 0.02 -0.02 -0.00 5 6 -0.06 0.08 -0.00 -0.09 0.03 0.00 -0.02 0.04 -0.00 6 6 -0.05 -0.14 0.00 0.02 -0.05 -0.00 0.07 0.00 -0.00 7 6 0.16 -0.04 -0.00 0.03 0.09 0.00 -0.02 -0.04 0.00 8 6 0.12 0.12 -0.00 -0.11 -0.06 0.00 -0.01 0.00 0.00 9 6 -0.08 -0.02 0.00 0.05 -0.10 -0.00 -0.03 0.00 0.00 10 1 -0.54 0.01 0.00 0.43 -0.13 -0.00 -0.21 0.01 0.00 11 35 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 1 0.30 0.15 -0.00 0.32 0.57 -0.00 -0.26 -0.42 0.00 13 1 -0.41 -0.13 0.00 0.28 -0.06 -0.00 0.65 -0.03 -0.00 14 1 -0.27 0.48 0.00 -0.28 0.39 0.00 -0.24 0.46 0.00 15 1 0.02 -0.01 -0.00 -0.05 -0.03 -0.00 -0.03 0.01 -0.00 16 8 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 17 1 -0.01 0.06 0.01 0.01 -0.01 0.00 0.00 0.01 0.00 18 1 -0.01 0.06 -0.01 0.01 -0.01 -0.00 0.00 0.01 -0.00 19 1 0.05 -0.04 -0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 31 32 33 A A A Frequencies -- 1233.4493 1253.4161 1324.4608 Red. masses -- 3.3296 2.2568 2.7465 Frc consts -- 2.9846 2.0890 2.8387 IR Inten -- 72.3369 80.9529 137.3079 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.02 -0.00 0.03 0.02 0.00 0.01 0.01 0.00 2 6 0.30 -0.10 0.00 -0.11 0.02 -0.00 -0.11 0.02 -0.00 3 7 -0.01 -0.10 -0.00 0.11 -0.01 0.00 0.12 -0.07 -0.00 4 6 -0.20 0.13 0.00 -0.20 -0.03 0.00 -0.03 0.24 0.00 5 6 -0.03 0.03 0.00 -0.03 0.10 0.00 -0.01 -0.02 0.00 6 6 0.03 -0.09 -0.00 0.07 -0.06 -0.00 -0.10 -0.05 0.00 7 6 -0.02 0.00 0.00 -0.02 -0.06 -0.00 0.03 0.06 -0.00 8 6 0.08 0.05 -0.00 0.01 0.13 0.00 0.11 -0.14 -0.00 9 6 -0.02 0.00 0.00 0.05 0.02 -0.00 -0.10 0.02 0.00 10 1 0.45 -0.02 -0.00 0.54 -0.00 -0.00 -0.39 0.04 0.00 11 35 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 1 -0.08 -0.10 0.00 -0.06 -0.13 -0.00 0.07 0.13 -0.00 13 1 0.22 -0.11 -0.00 -0.01 -0.06 0.00 0.62 -0.09 -0.00 14 1 0.10 -0.24 -0.00 -0.00 0.04 -0.00 0.14 -0.33 -0.00 15 1 -0.34 -0.04 -0.00 0.71 -0.13 0.00 0.32 -0.11 0.00 16 8 -0.02 0.08 0.00 -0.01 -0.06 -0.00 0.01 -0.01 0.00 17 1 -0.05 0.39 0.08 -0.01 -0.16 -0.04 -0.01 -0.14 -0.02 18 1 -0.05 0.39 -0.08 -0.01 -0.16 0.04 -0.01 -0.14 0.02 19 1 0.07 -0.09 -0.00 -0.02 0.03 0.00 0.06 -0.02 0.00 34 35 36 A A A Frequencies -- 1340.8989 1401.5211 1428.9107 Red. masses -- 1.8545 1.2328 2.5540 Frc consts -- 1.9646 1.4268 3.0725 IR Inten -- 0.8426 35.1299 94.4130 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.11 0.09 -0.00 0.02 0.00 -0.00 2 6 -0.01 0.01 0.00 0.03 -0.00 -0.00 -0.10 -0.01 -0.00 3 7 0.01 0.01 -0.00 -0.01 0.00 0.00 0.08 -0.04 0.00 4 6 0.03 0.04 0.00 0.00 -0.00 -0.00 0.12 0.11 -0.00 5 6 0.08 -0.12 -0.00 -0.00 0.00 -0.00 -0.10 0.05 0.00 6 6 -0.08 -0.01 0.00 0.01 0.00 -0.00 0.03 -0.08 -0.00 7 6 0.10 0.12 -0.00 -0.00 -0.00 0.00 0.07 0.01 -0.00 8 6 0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.14 0.17 0.00 9 6 -0.14 -0.00 0.00 0.00 -0.00 -0.00 0.02 -0.13 -0.00 10 1 0.63 -0.05 -0.00 -0.00 -0.00 0.00 0.04 -0.15 -0.00 11 35 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 12 1 -0.27 -0.46 0.00 0.00 0.00 -0.00 -0.23 -0.47 0.00 13 1 -0.25 0.00 0.00 -0.01 0.00 0.00 -0.07 -0.09 0.00 14 1 -0.18 0.37 0.00 0.00 -0.01 0.00 0.16 -0.48 -0.00 15 1 0.09 -0.01 0.00 -0.03 0.01 0.00 -0.52 0.08 -0.00 16 8 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 0.03 0.03 0.00 17 1 0.00 -0.02 -0.00 0.40 -0.36 0.31 -0.02 -0.07 -0.03 18 1 0.00 -0.02 -0.00 0.40 -0.36 -0.31 -0.02 -0.07 0.03 19 1 0.02 -0.01 0.00 0.42 -0.18 0.00 0.04 -0.02 0.00 37 38 39 A A A Frequencies -- 1471.2953 1489.5096 1512.6233 Red. masses -- 1.0442 1.0903 2.3580 Frc consts -- 1.3317 1.4252 3.1787 IR Inten -- 7.2728 8.7274 185.1525 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.07 0.00 -0.00 -0.01 -0.00 2 6 0.00 -0.00 -0.03 0.04 -0.02 0.00 -0.03 -0.00 -0.00 3 7 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.06 -0.03 0.00 4 6 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.12 0.10 0.00 5 6 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.04 -0.08 0.00 6 6 0.00 0.00 0.00 0.02 0.00 -0.00 0.19 -0.02 -0.00 7 6 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.04 0.12 0.00 8 6 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.03 -0.12 -0.00 9 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.12 0.01 -0.00 10 1 0.00 0.00 0.00 -0.01 0.01 -0.00 -0.47 0.05 0.00 11 35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 12 1 0.00 0.00 -0.00 -0.00 0.02 0.00 -0.26 -0.18 0.00 13 1 -0.00 0.00 -0.00 -0.04 0.01 0.00 -0.63 0.02 0.00 14 1 -0.00 0.00 -0.00 -0.02 0.04 0.00 -0.25 0.29 0.00 15 1 -0.00 0.00 0.02 -0.07 0.01 0.00 -0.08 -0.00 -0.00 16 8 0.00 0.00 0.00 -0.00 0.02 -0.00 0.01 0.01 0.00 17 1 0.06 0.49 0.05 -0.41 -0.29 -0.32 0.05 0.02 0.04 18 1 -0.06 -0.49 0.05 -0.41 -0.28 0.32 0.05 0.02 -0.04 19 1 -0.00 -0.00 0.71 0.49 -0.21 -0.00 -0.05 0.02 -0.00 40 41 42 A A A Frequencies -- 1550.3382 1617.6454 1631.4133 Red. masses -- 2.1065 4.2048 5.6579 Frc consts -- 2.9831 6.4828 8.8723 IR Inten -- 210.5738 186.1586 71.3979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 -0.00 2 6 0.11 0.01 0.00 0.06 0.04 0.00 0.03 -0.03 0.00 3 7 -0.16 0.02 -0.00 -0.11 -0.02 -0.00 -0.03 -0.02 -0.00 4 6 0.05 -0.00 0.00 0.19 0.24 0.00 -0.13 0.18 0.00 5 6 -0.05 0.08 0.00 -0.09 -0.13 0.00 0.20 -0.27 -0.00 6 6 -0.03 -0.07 -0.00 0.21 0.07 -0.00 -0.23 0.11 0.00 7 6 0.09 0.12 -0.00 -0.16 -0.18 0.00 0.07 -0.13 -0.00 8 6 -0.08 -0.04 0.00 0.05 0.10 -0.00 -0.18 0.22 0.00 9 6 0.09 -0.02 -0.00 -0.15 -0.08 0.00 0.27 -0.11 -0.00 10 1 -0.24 -0.00 0.00 0.15 -0.10 -0.00 -0.41 -0.08 0.00 11 35 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 12 1 -0.18 -0.30 0.00 0.11 0.24 -0.00 0.17 0.00 -0.00 13 1 -0.01 -0.08 -0.00 -0.29 0.10 0.00 0.29 0.09 -0.00 14 1 0.13 -0.26 -0.00 -0.16 -0.04 0.00 -0.16 0.43 0.00 15 1 0.77 -0.17 0.00 0.67 -0.18 0.00 0.26 -0.07 0.00 16 8 -0.02 -0.02 -0.00 -0.01 -0.03 -0.00 -0.00 0.01 0.00 17 1 -0.04 0.03 -0.02 -0.01 0.04 -0.00 -0.01 0.01 0.00 18 1 -0.04 0.03 0.02 -0.01 0.04 0.00 -0.01 0.01 -0.00 19 1 0.02 -0.01 0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1747.5509 3042.8990 3114.1855 Red. masses -- 8.0015 1.0351 1.1032 Frc consts -- 14.3972 5.6468 6.3038 IR Inten -- 239.8213 8.0962 14.1209 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.00 0.03 -0.04 0.00 -0.07 -0.06 -0.02 2 6 0.17 0.62 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 3 7 0.05 -0.08 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 4 6 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 5 6 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 6 6 -0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 7 6 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 8 6 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 9 6 0.03 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 10 1 -0.04 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 11 35 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 12 1 0.00 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 13 1 0.04 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 14 1 0.05 -0.09 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 15 1 -0.57 0.06 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 16 8 -0.12 -0.37 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.08 0.04 -0.05 -0.31 -0.05 0.43 0.19 0.01 -0.28 18 1 -0.08 0.04 0.05 -0.31 -0.05 -0.43 0.33 0.03 0.47 19 1 0.18 -0.13 0.00 0.31 0.58 0.00 0.34 0.66 -0.00 46 47 48 A A A Frequencies -- 3114.5479 3175.1147 3176.4291 Red. masses -- 1.1008 1.0899 1.0903 Frc consts -- 6.2912 6.4735 6.4814 IR Inten -- 3.1497 9.0475 1.8425 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.09 -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 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 6 -0.00 -0.00 -0.00 -0.00 -0.06 -0.00 0.00 0.05 0.00 7 6 -0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.00 8 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 9 6 0.00 -0.00 0.00 -0.00 -0.06 -0.00 -0.00 -0.07 -0.00 10 1 0.00 0.00 -0.00 0.04 0.64 0.00 0.05 0.76 0.00 11 35 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 1 0.00 -0.00 0.00 0.14 -0.10 -0.00 -0.14 0.09 0.00 13 1 0.00 0.00 -0.00 0.04 0.74 0.00 -0.03 -0.61 -0.00 14 1 0.00 -0.00 -0.00 -0.06 -0.03 0.00 0.04 0.02 -0.00 15 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 16 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 17 1 -0.46 -0.06 0.62 0.00 0.00 -0.00 -0.00 0.00 -0.00 18 1 0.37 0.05 0.49 0.00 0.00 0.00 -0.00 0.00 0.00 19 1 -0.06 -0.11 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3206.6316 3247.1280 3623.3587 Red. masses -- 1.0935 1.0923 1.0766 Frc consts -- 6.6248 6.7859 8.3276 IR Inten -- 1.0841 8.9074 20.9239 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 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.07 -0.00 4 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 5 6 -0.00 -0.00 0.00 -0.08 -0.04 0.00 -0.00 0.00 0.00 6 6 0.00 0.02 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 7 6 -0.07 0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 9 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 10 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 11 35 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 12 1 0.82 -0.52 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 13 1 -0.02 -0.23 -0.00 0.00 0.08 0.00 0.00 0.00 -0.00 14 1 0.02 0.01 -0.00 0.88 0.46 -0.00 -0.00 -0.00 0.00 15 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.19 0.98 0.00 16 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 17 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 35 and mass 78.91834 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 212.97893 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 859.558221 5656.419461 6504.835408 X 0.999458 -0.032925 0.000002 Y 0.032925 0.999458 0.000004 Z -0.000002 -0.000004 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10077 0.01531 0.01332 Rotational constants (GHZ): 2.09961 0.31906 0.27745 Zero-point vibrational energy 378714.9 (Joules/Mol) 90.51503 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 35.24 53.35 124.55 176.38 241.14 (Kelvin) 300.39 365.29 430.63 506.07 570.38 641.70 749.46 775.23 818.85 901.97 950.51 994.22 1023.51 1143.14 1243.02 1247.68 1321.45 1397.22 1429.93 1455.73 1463.52 1513.49 1571.81 1614.92 1718.99 1774.66 1803.39 1905.60 1929.25 2016.48 2055.88 2116.87 2143.07 2176.33 2230.59 2327.43 2347.24 2514.34 4378.05 4480.62 4481.14 4568.28 4570.17 4613.63 4671.89 5213.21 Zero-point correction= 0.144245 (Hartree/Particle) Thermal correction to Energy= 0.154954 Thermal correction to Enthalpy= 0.155898 Thermal correction to Gibbs Free Energy= 0.104886 Sum of electronic and zero-point Energies= -3013.796428 Sum of electronic and thermal Energies= -3013.785719 Sum of electronic and thermal Enthalpies= -3013.784775 Sum of electronic and thermal Free Energies= -3013.835787 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 97.235 38.455 107.363 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.972 Rotational 0.889 2.981 31.825 Vibrational 95.458 32.493 33.566 Vibration 1 0.593 1.985 6.232 Vibration 2 0.594 1.982 5.409 Vibration 3 0.601 1.959 3.736 Vibration 4 0.610 1.930 3.059 Vibration 5 0.624 1.882 2.462 Vibration 6 0.642 1.827 2.054 Vibration 7 0.665 1.756 1.703 Vibration 8 0.692 1.675 1.421 Vibration 9 0.728 1.572 1.158 Vibration 10 0.763 1.478 0.976 Vibration 11 0.805 1.370 0.808 Vibration 12 0.876 1.204 0.608 Vibration 13 0.894 1.164 0.568 Vibration 14 0.925 1.098 0.506 Q Log10(Q) Ln(Q) Total Bot 0.569688D-48 -48.244363 -111.086751 Total V=0 0.126946D+19 18.103620 41.685126 Vib (Bot) 0.231636D-62 -62.635194 -144.222864 Vib (Bot) 1 0.845471D+01 0.927099 2.134724 Vib (Bot) 2 0.558099D+01 0.746711 1.719366 Vib (Bot) 3 0.237651D+01 0.375940 0.865634 Vib (Bot) 4 0.166602D+01 0.221679 0.510435 Vib (Bot) 5 0.120335D+01 0.080393 0.185113 Vib (Bot) 6 0.951760D+00 -0.021473 -0.049443 Vib (Bot) 7 0.767294D+00 -0.115038 -0.264886 Vib (Bot) 8 0.635651D+00 -0.196781 -0.453106 Vib (Bot) 9 0.523948D+00 -0.280712 -0.646362 Vib (Bot) 10 0.450774D+00 -0.346042 -0.796790 Vib (Bot) 11 0.385742D+00 -0.413704 -0.952588 Vib (Bot) 12 0.309616D+00 -0.509176 -1.172421 Vib (Bot) 13 0.294377D+00 -0.531097 -1.222895 Vib (Bot) 14 0.270652D+00 -0.567588 -1.306920 Vib (V=0) 0.516166D+04 3.712789 8.549013 Vib (V=0) 1 0.896948D+01 0.952767 2.193828 Vib (V=0) 2 0.610334D+01 0.785567 1.808836 Vib (V=0) 3 0.292854D+01 0.466651 1.074504 Vib (V=0) 4 0.223943D+01 0.350137 0.806220 Vib (V=0) 5 0.180310D+01 0.256019 0.589506 Vib (V=0) 6 0.157510D+01 0.197309 0.454321 Vib (V=0) 7 0.141583D+01 0.151010 0.347714 Vib (V=0) 8 0.130873D+01 0.116852 0.269061 Vib (V=0) 9 0.122424D+01 0.087866 0.202319 Vib (V=0) 10 0.117320D+01 0.069372 0.159734 Vib (V=0) 11 0.113150D+01 0.053656 0.123547 Vib (V=0) 12 0.108810D+01 0.036669 0.084434 Vib (V=0) 13 0.108022D+01 0.033513 0.077167 Vib (V=0) 14 0.106855D+01 0.028796 0.066306 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.122168D+09 8.086959 18.620911 Rotational 0.201313D+07 6.303872 14.515202 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000327 0.000000239 0.000000030 2 6 -0.000003055 -0.000003216 0.000000851 3 7 0.000003436 0.000005547 0.000001601 4 6 -0.000005224 -0.000003504 0.000000357 5 6 0.000001038 0.000001279 -0.000004394 6 6 0.000003737 -0.000000008 0.000003124 7 6 -0.000004988 0.000000233 0.000001904 8 6 0.000001087 0.000000116 -0.000005448 9 6 0.000003597 -0.000000758 0.000003797 10 1 -0.000000407 -0.000000013 -0.000000273 11 35 -0.000000038 0.000000084 0.000000546 12 1 0.000000705 -0.000000292 -0.000000208 13 1 -0.000000497 0.000000123 -0.000000338 14 1 -0.000000147 0.000000055 0.000000448 15 1 -0.000000663 -0.000000030 0.000000498 16 8 0.000002407 0.000000342 -0.000001331 17 1 0.000000017 0.000000352 -0.000000265 18 1 0.000000285 -0.000000726 -0.000000538 19 1 -0.000000962 0.000000178 -0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005547 RMS 0.000002098 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002796 RMS 0.000000981 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 --- 0.00005 0.00230 0.00571 0.01295 0.01583 Eigenvalues --- 0.01700 0.01869 0.02250 0.02325 0.02367 Eigenvalues --- 0.02612 0.02822 0.02964 0.03889 0.05274 Eigenvalues --- 0.05747 0.10907 0.11642 0.11798 0.12120 Eigenvalues --- 0.12445 0.12737 0.13849 0.14334 0.14443 Eigenvalues --- 0.17570 0.17807 0.19341 0.20273 0.22308 Eigenvalues --- 0.22445 0.23117 0.27568 0.30607 0.33754 Eigenvalues --- 0.33756 0.34384 0.34511 0.35606 0.35748 Eigenvalues --- 0.36133 0.36329 0.38900 0.40840 0.41840 Eigenvalues --- 0.45643 0.46156 0.46959 0.49994 0.53807 Eigenvalues --- 0.80759 Angle between quadratic step and forces= 80.94 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00065202 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86805 0.00000 0.00000 0.00000 0.00000 2.86806 R2 2.06147 -0.00000 0.00000 0.00001 0.00001 2.06149 R3 2.06150 -0.00000 0.00000 -0.00002 -0.00002 2.06149 R4 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R5 2.60393 0.00000 0.00000 0.00001 0.00001 2.60393 R6 2.29794 -0.00000 0.00000 -0.00000 -0.00000 2.29793 R7 2.66142 -0.00000 0.00000 -0.00000 -0.00000 2.66141 R8 1.90445 -0.00000 0.00000 -0.00000 -0.00000 1.90445 R9 2.64186 -0.00000 0.00000 -0.00001 -0.00001 2.64185 R10 2.64706 0.00000 0.00000 0.00001 0.00001 2.64707 R11 2.62637 0.00000 0.00000 0.00001 0.00001 2.62638 R12 2.03646 0.00000 0.00000 -0.00000 -0.00000 2.03646 R13 2.62749 -0.00000 0.00000 -0.00001 -0.00001 2.62748 R14 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R15 2.62125 0.00000 0.00000 0.00001 0.00001 2.62126 R16 2.04266 0.00000 0.00000 0.00000 0.00000 2.04266 R17 2.61355 -0.00000 0.00000 -0.00001 -0.00001 2.61353 R18 3.62653 0.00000 0.00000 0.00000 0.00000 3.62653 R19 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 A1 1.89289 0.00000 0.00000 0.00000 0.00000 1.89289 A2 1.89289 0.00000 0.00000 0.00000 0.00000 1.89289 A3 1.99265 0.00000 0.00000 0.00001 0.00001 1.99266 A4 1.87627 -0.00000 0.00000 -0.00001 -0.00001 1.87626 A5 1.90292 -0.00000 0.00000 -0.00003 -0.00003 1.90289 A6 1.90286 -0.00000 0.00000 0.00002 0.00002 1.90289 A7 2.00062 0.00000 0.00000 0.00001 0.00001 2.00063 A8 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A9 2.16152 -0.00000 0.00000 -0.00000 -0.00000 2.16152 A10 2.25457 -0.00000 0.00000 -0.00000 -0.00000 2.25457 A11 2.02224 0.00000 0.00000 0.00000 0.00000 2.02224 A12 2.00637 0.00000 0.00000 0.00000 0.00000 2.00638 A13 2.15768 0.00000 0.00000 0.00001 0.00001 2.15769 A14 2.03820 -0.00000 0.00000 -0.00000 -0.00000 2.03820 A15 2.08730 -0.00000 0.00000 -0.00000 -0.00000 2.08730 A16 2.07959 0.00000 0.00000 0.00000 0.00000 2.07959 A17 2.08884 0.00000 0.00000 0.00001 0.00001 2.08885 A18 2.11476 -0.00000 0.00000 -0.00001 -0.00001 2.11475 A19 2.12701 -0.00000 0.00000 -0.00000 -0.00000 2.12701 A20 2.07636 -0.00000 0.00000 -0.00001 -0.00001 2.07635 A21 2.07982 0.00000 0.00000 0.00001 0.00001 2.07983 A22 2.06006 0.00000 0.00000 -0.00000 -0.00000 2.06006 A23 2.11443 0.00000 0.00000 0.00001 0.00001 2.11444 A24 2.10869 -0.00000 0.00000 -0.00001 -0.00001 2.10868 A25 2.12323 0.00000 0.00000 0.00000 0.00000 2.12323 A26 2.08608 -0.00000 0.00000 -0.00001 -0.00001 2.08608 A27 2.07387 0.00000 0.00000 0.00001 0.00001 2.07388 A28 2.08918 0.00000 0.00000 0.00000 0.00000 2.08918 A29 2.09953 -0.00000 0.00000 -0.00001 -0.00001 2.09953 A30 2.09447 0.00000 0.00000 0.00001 0.00001 2.09448 D1 2.12653 0.00000 0.00000 -0.00124 -0.00124 2.12529 D2 -1.01512 0.00000 0.00000 -0.00119 -0.00119 -1.01631 D3 -2.12401 -0.00000 0.00000 -0.00125 -0.00125 -2.12526 D4 1.01753 -0.00000 0.00000 -0.00119 -0.00119 1.01633 D5 0.00123 0.00000 0.00000 -0.00121 -0.00121 0.00001 D6 -3.14042 -0.00000 0.00000 -0.00116 -0.00116 -3.14158 D7 3.14117 0.00000 0.00000 0.00042 0.00042 3.14159 D8 0.00010 -0.00000 0.00000 -0.00010 -0.00010 -0.00000 D9 -0.00037 0.00000 0.00000 0.00036 0.00036 -0.00000 D10 -3.14144 -0.00000 0.00000 -0.00015 -0.00015 3.14159 D11 0.00085 -0.00000 0.00000 -0.00085 -0.00085 0.00000 D12 -3.14081 -0.00000 0.00000 -0.00078 -0.00078 -3.14159 D13 -3.14125 -0.00000 0.00000 -0.00034 -0.00034 -3.14159 D14 0.00027 -0.00000 0.00000 -0.00026 -0.00026 0.00000 D15 3.14154 0.00000 0.00000 0.00005 0.00005 3.14159 D16 -0.00009 0.00000 0.00000 0.00009 0.00009 -0.00000 D17 0.00002 -0.00000 0.00000 -0.00002 -0.00002 -0.00000 D18 3.14158 -0.00000 0.00000 0.00001 0.00001 3.14159 D19 -3.14153 -0.00000 0.00000 -0.00007 -0.00007 -3.14159 D20 0.00007 -0.00000 0.00000 -0.00007 -0.00007 0.00000 D21 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D22 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D23 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D24 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D25 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D26 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D27 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D28 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D29 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D30 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D31 0.00002 -0.00000 0.00000 -0.00002 -0.00002 -0.00000 D32 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 -3.14159 D33 -3.14158 -0.00000 0.00000 -0.00002 -0.00002 -3.14159 D34 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D35 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 D36 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D37 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002746 0.001800 NO RMS Displacement 0.000652 0.001200 YES Predicted change in Energy=-2.348943D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5177 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0909 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0909 -DE/DX = 0.0 ! ! R4 R(1,19) 1.091 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3779 -DE/DX = 0.0 ! ! R6 R(2,16) 1.216 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4084 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0078 -DE/DX = 0.0 ! ! R9 R(4,5) 1.398 -DE/DX = 0.0 ! ! R10 R(4,9) 1.4008 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3898 -DE/DX = 0.0 ! ! R12 R(5,14) 1.0777 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3904 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0834 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3871 -DE/DX = 0.0 ! ! R16 R(7,12) 1.0809 -DE/DX = 0.0 ! ! R17 R(8,9) 1.383 -DE/DX = 0.0 ! ! R18 R(8,11) 1.9191 -DE/DX = 0.0 ! ! R19 R(9,10) 1.0832 -DE/DX = 0.0 ! ! A1 A(2,1,17) 108.4548 -DE/DX = 0.0 ! ! A2 A(2,1,18) 108.4546 -DE/DX = 0.0 ! ! A3 A(2,1,19) 114.1704 -DE/DX = 0.0 ! ! A4 A(17,1,18) 107.5023 -DE/DX = 0.0 ! ! A5 A(17,1,19) 109.0291 -DE/DX = 0.0 ! ! A6 A(18,1,19) 109.0261 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.6271 -DE/DX = 0.0 ! ! A8 A(1,2,16) 121.5266 -DE/DX = 0.0 ! ! A9 A(3,2,16) 123.8462 -DE/DX = 0.0 ! ! A10 A(2,3,4) 129.1775 -DE/DX = 0.0 ! ! A11 A(2,3,15) 115.8658 -DE/DX = 0.0 ! ! A12 A(4,3,15) 114.9567 -DE/DX = 0.0 ! ! A13 A(3,4,5) 123.6262 -DE/DX = 0.0 ! ! A14 A(3,4,9) 116.7804 -DE/DX = 0.0 ! ! A15 A(5,4,9) 119.5933 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.1515 -DE/DX = 0.0 ! ! A17 A(4,5,14) 119.6819 -DE/DX = 0.0 ! ! A18 A(6,5,14) 121.1666 -DE/DX = 0.0 ! ! A19 A(5,6,7) 121.8688 -DE/DX = 0.0 ! ! A20 A(5,6,13) 118.9664 -DE/DX = 0.0 ! ! A21 A(7,6,13) 119.1648 -DE/DX = 0.0 ! ! A22 A(6,7,8) 118.0329 -DE/DX = 0.0 ! ! A23 A(6,7,12) 121.148 -DE/DX = 0.0 ! ! A24 A(8,7,12) 120.819 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.6522 -DE/DX = 0.0 ! ! A26 A(7,8,11) 119.5238 -DE/DX = 0.0 ! ! A27 A(9,8,11) 118.824 -DE/DX = 0.0 ! ! A28 A(4,9,8) 119.7012 -DE/DX = 0.0 ! ! A29 A(4,9,10) 120.2944 -DE/DX = 0.0 ! ! A30 A(8,9,10) 120.0044 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 121.8412 -DE/DX = 0.0 ! ! D2 D(17,1,2,16) -58.1618 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) -121.6968 -DE/DX = 0.0 ! ! D4 D(18,1,2,16) 58.3001 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) 0.0702 -DE/DX = 0.0 ! ! D6 D(19,1,2,16) -179.9328 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 179.9759 -DE/DX = 0.0 ! ! D8 D(1,2,3,15) 0.0055 -DE/DX = 0.0 ! ! D9 D(16,2,3,4) -0.021 -DE/DX = 0.0 ! ! D10 D(16,2,3,15) 180.0087 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.049 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) -179.9553 -DE/DX = 0.0 ! ! D13 D(15,3,4,5) -179.9804 -DE/DX = 0.0 ! ! D14 D(15,3,4,9) 0.0153 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 179.997 -DE/DX = 0.0 ! ! D16 D(3,4,5,14) -0.0051 -DE/DX = 0.0 ! ! D17 D(9,4,5,6) 0.0014 -DE/DX = 0.0 ! ! D18 D(9,4,5,14) 179.9993 -DE/DX = 0.0 ! ! D19 D(3,4,9,8) -179.9963 -DE/DX = 0.0 ! ! D20 D(3,4,9,10) 0.0042 -DE/DX = 0.0 ! ! D21 D(5,4,9,8) -0.0004 -DE/DX = 0.0 ! ! D22 D(5,4,9,10) -179.9999 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.0012 -DE/DX = 0.0 ! ! D24 D(4,5,6,13) -180.0006 -DE/DX = 0.0 ! ! D25 D(14,5,6,7) -179.9992 -DE/DX = 0.0 ! ! D26 D(14,5,6,13) 0.0015 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0001 -DE/DX = 0.0 ! ! D28 D(5,6,7,12) 180.0002 -DE/DX = 0.0 ! ! D29 D(13,6,7,8) -180.0006 -DE/DX = 0.0 ! ! D30 D(13,6,7,12) -0.0005 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 0.001 -DE/DX = 0.0 ! ! D32 D(6,7,8,11) -179.9996 -DE/DX = 0.0 ! ! D33 D(12,7,8,9) -179.9991 -DE/DX = 0.0 ! ! D34 D(12,7,8,11) 0.0003 -DE/DX = 0.0 ! ! D35 D(7,8,9,4) -0.0008 -DE/DX = 0.0 ! ! D36 D(7,8,9,10) 179.9987 -DE/DX = 0.0 ! ! D37 D(11,8,9,4) 179.9998 -DE/DX = 0.0 ! ! D38 D(11,8,9,10) -0.0007 -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 0.999268D+00 0.253988D+01 0.847214D+01 x 0.418354D+00 0.106335D+01 0.354695D+01 y -0.554107D-01 -0.140840D+00 -0.469791D+00 z -0.905785D+00 -0.230227D+01 -0.767956D+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 0.132498D+03 0.196342D+02 0.218460D+02 aniso 0.996716D+02 0.147698D+02 0.164336D+02 xx 0.166458D+03 0.246665D+02 0.274452D+02 yx -0.396725D+01 -0.587886D+00 -0.654111D+00 yy 0.758951D+02 0.112465D+02 0.125134D+02 zx 0.293154D+02 0.434409D+01 0.483345D+01 zy 0.118529D+01 0.175642D+00 0.195428D+00 zz 0.155141D+03 0.229896D+02 0.255793D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00668934 -0.02105593 0.00246045 6 1.23543687 0.03920452 -2.58196022 7 3.83593876 0.16357078 -2.53337745 6 5.55346823 0.24551915 -4.56476116 6 4.82039545 0.21210978 -7.10265601 6 6.66636467 0.30016242 -8.96879481 6 9.22518244 0.42075924 -8.38433263 6 9.91087156 0.45198085 -5.85455302 6 8.12489820 0.36670327 -3.94834053 1 8.71687423 0.39372347 -1.98907374 35 13.42046112 0.61736265 -4.95614789 1 10.64253402 0.48838852 -9.85368629 1 6.09190939 0.27395264 -10.93374678 1 2.84284854 0.11889502 -7.57994663 1 4.63379048 0.20099809 -0.80451280 8 -0.00720891 -0.01970066 -4.51402313 1 -1.29723502 1.58025977 0.14372512 1 -1.13462696 -1.74076362 0.14444752 1 1.32059709 0.04421818 1.57870437 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.999268D+00 0.253988D+01 0.847214D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.999268D+00 0.253988D+01 0.847214D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.132498D+03 0.196342D+02 0.218460D+02 aniso 0.996716D+02 0.147698D+02 0.164336D+02 xx 0.186675D+03 0.276624D+02 0.307785D+02 yx 0.526763D+01 0.780582D+00 0.868514D+00 yy 0.758849D+02 0.112450D+02 0.125117D+02 zx -0.144968D+02 -0.214821D+01 -0.239021D+01 zy -0.716162D+00 -0.106124D+00 -0.118079D+00 zz 0.134935D+03 0.199952D+02 0.222477D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\Freq\RB3LYP\6-311+G(2d,p)\C8H8Br1N1O1\BESSELMAN\ 24-Sep-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-311+G(2d,p) Freq\\C8H8ONBr meta-bromoacetanilide 2 Cs\\0,1\C,-0.0025 336148,0.0110090432,-0.0032800589\C,0.0213846504,0.0630122486,1.513349 468\N,1.2809536452,0.0126384088,2.0698243179\C,1.65569828,0.0400187548 ,3.42713739\C,0.7413945183,0.127416717,4.4811048868\C,1.21442763,0.147 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I HAVE NOT FAILED, I HAVE ONLY DISCOVERED 10,000 WAYS THAT DIDN'T WORK. -- THOMAS A. EDISON Job cpu time: 0 days 1 hours 8 minutes 19.7 seconds. Elapsed time: 0 days 1 hours 8 minutes 32.9 seconds. File lengths (MBytes): RWF= 257 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Tue Sep 24 10:34:19 2024.