Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/147297/Gau-2843647.inp" -scrdir="/scratch/webmo-1704971/147297/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2843649. 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 8-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; ---------------------------------------------------- C8H9ONBr(+1) meta #2 bromination arenium acetanilide ---------------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 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 8 B11 9 A10 4 D9 0 H 7 B12 6 A11 5 D10 0 H 6 B13 7 A12 8 D11 0 H 5 B14 6 A13 7 D12 0 H 3 B15 4 A14 5 D13 0 O 2 B16 3 A15 4 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.50533 B2 1.40696 B3 1.38634 B4 1.41607 B5 1.40311 B6 1.36451 B7 1.46374 B8 1.38384 B9 1.07964 B10 2.03082 B11 1.0932 B12 1.0825 B13 1.08202 B14 1.0865 B15 1.01 B16 1.20874 B17 1.08669 B18 1.09234 B19 1.09361 A1 114.31916 A2 126.20649 A3 118.34498 A4 124.15387 A5 119.63243 A6 119.53577 A7 117.29648 A8 120.57029 A9 105.34973 A10 112.29377 A11 122.00763 A12 121.04974 A13 117.66186 A14 116.85048 A15 121.03151 A16 108.63513 A17 111.48417 A18 110.12199 D1 -176.74738 D2 -5.1055 D3 -179.97834 D4 0.40314 D5 -1.31287 D6 0.89032 D7 178.70841 D8 115.75421 D9 -134.2694 D10 178.88371 D11 179.00746 D12 -179.8782 D13 -179.06498 D14 2.64697 D15 -171.21872 D16 -50.38405 D17 69.67191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5053 estimate D2E/DX2 ! ! R2 R(1,18) 1.0867 estimate D2E/DX2 ! ! R3 R(1,19) 1.0923 estimate D2E/DX2 ! ! R4 R(1,20) 1.0936 estimate D2E/DX2 ! ! R5 R(2,3) 1.407 estimate D2E/DX2 ! ! R6 R(2,17) 1.2087 estimate D2E/DX2 ! ! R7 R(3,4) 1.3863 estimate D2E/DX2 ! ! R8 R(3,16) 1.01 estimate D2E/DX2 ! ! R9 R(4,5) 1.4161 estimate D2E/DX2 ! ! R10 R(4,9) 1.3838 estimate D2E/DX2 ! ! R11 R(5,6) 1.4031 estimate D2E/DX2 ! ! R12 R(5,15) 1.0865 estimate D2E/DX2 ! ! R13 R(6,7) 1.3645 estimate D2E/DX2 ! ! R14 R(6,14) 1.082 estimate D2E/DX2 ! ! R15 R(7,8) 1.4637 estimate D2E/DX2 ! ! R16 R(7,13) 1.0825 estimate D2E/DX2 ! ! R17 R(8,9) 1.4627 estimate D2E/DX2 ! ! R18 R(8,11) 2.0308 estimate D2E/DX2 ! ! R19 R(8,12) 1.0932 estimate D2E/DX2 ! ! R20 R(9,10) 1.0796 estimate D2E/DX2 ! ! A1 A(2,1,18) 108.6351 estimate D2E/DX2 ! ! A2 A(2,1,19) 111.4842 estimate D2E/DX2 ! ! A3 A(2,1,20) 110.122 estimate D2E/DX2 ! ! A4 A(18,1,19) 109.5673 estimate D2E/DX2 ! ! A5 A(18,1,20) 108.8389 estimate D2E/DX2 ! ! A6 A(19,1,20) 108.156 estimate D2E/DX2 ! ! A7 A(1,2,3) 114.3192 estimate D2E/DX2 ! ! A8 A(1,2,17) 124.6463 estimate D2E/DX2 ! ! A9 A(3,2,17) 121.0315 estimate D2E/DX2 ! ! A10 A(2,3,4) 126.2065 estimate D2E/DX2 ! ! A11 A(2,3,16) 116.6864 estimate D2E/DX2 ! ! A12 A(4,3,16) 116.8505 estimate D2E/DX2 ! ! A13 A(3,4,5) 118.345 estimate D2E/DX2 ! ! A14 A(3,4,9) 124.3523 estimate D2E/DX2 ! ! A15 A(5,4,9) 117.2965 estimate D2E/DX2 ! ! A16 A(4,5,6) 124.1539 estimate D2E/DX2 ! ! A17 A(4,5,15) 118.1837 estimate D2E/DX2 ! ! A18 A(6,5,15) 117.6619 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.6324 estimate D2E/DX2 ! ! A20 A(5,6,14) 119.3171 estimate D2E/DX2 ! ! A21 A(7,6,14) 121.0497 estimate D2E/DX2 ! ! A22 A(6,7,8) 119.5358 estimate D2E/DX2 ! ! A23 A(6,7,13) 122.0076 estimate D2E/DX2 ! ! A24 A(8,7,13) 118.4563 estimate D2E/DX2 ! ! A25 A(7,8,9) 118.645 estimate D2E/DX2 ! ! A26 A(7,8,11) 103.6752 estimate D2E/DX2 ! ! A27 A(7,8,12) 112.849 estimate D2E/DX2 ! ! A28 A(9,8,11) 105.3497 estimate D2E/DX2 ! ! A29 A(9,8,12) 112.2938 estimate D2E/DX2 ! ! A30 A(11,8,12) 101.7944 estimate D2E/DX2 ! ! A31 A(4,9,8) 120.7166 estimate D2E/DX2 ! ! A32 A(4,9,10) 120.5703 estimate D2E/DX2 ! ! A33 A(8,9,10) 118.713 estimate D2E/DX2 ! ! D1 D(18,1,2,3) -171.2187 estimate D2E/DX2 ! ! D2 D(18,1,2,17) 9.4121 estimate D2E/DX2 ! ! D3 D(19,1,2,3) -50.3841 estimate D2E/DX2 ! ! D4 D(19,1,2,17) 130.2468 estimate D2E/DX2 ! ! D5 D(20,1,2,3) 69.6719 estimate D2E/DX2 ! ! D6 D(20,1,2,17) -109.6973 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -176.7474 estimate D2E/DX2 ! ! D8 D(1,2,3,16) -2.7791 estimate D2E/DX2 ! ! D9 D(17,2,3,4) 2.647 estimate D2E/DX2 ! ! D10 D(17,2,3,16) 176.6152 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -5.1055 estimate D2E/DX2 ! ! D12 D(2,3,4,9) 173.9595 estimate D2E/DX2 ! ! D13 D(16,3,4,5) -179.065 estimate D2E/DX2 ! ! D14 D(16,3,4,9) 0.0 estimate D2E/DX2 ! ! D15 D(3,4,5,6) -179.9783 estimate D2E/DX2 ! ! D16 D(3,4,5,15) 0.3044 estimate D2E/DX2 ! ! D17 D(9,4,5,6) 0.8903 estimate D2E/DX2 ! ! D18 D(9,4,5,15) -178.827 estimate D2E/DX2 ! ! D19 D(3,4,9,8) 179.7232 estimate D2E/DX2 ! ! D20 D(3,4,9,10) -0.3656 estimate D2E/DX2 ! ! D21 D(5,4,9,8) -1.2028 estimate D2E/DX2 ! ! D22 D(5,4,9,10) 178.7084 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.4031 estimate D2E/DX2 ! ! D24 D(4,5,6,14) -179.9116 estimate D2E/DX2 ! ! D25 D(15,5,6,7) -179.8782 estimate D2E/DX2 ! ! D26 D(15,5,6,14) -0.1929 estimate D2E/DX2 ! ! D27 D(5,6,7,8) -1.3129 estimate D2E/DX2 ! ! D28 D(5,6,7,13) 178.8837 estimate D2E/DX2 ! ! D29 D(14,6,7,8) 179.0075 estimate D2E/DX2 ! ! D30 D(14,6,7,13) -0.796 estimate D2E/DX2 ! ! D31 D(6,7,8,9) 0.971 estimate D2E/DX2 ! ! D32 D(6,7,8,11) -115.3458 estimate D2E/DX2 ! ! D33 D(6,7,8,12) 135.3367 estimate D2E/DX2 ! ! D34 D(13,7,8,9) -179.2186 estimate D2E/DX2 ! ! D35 D(13,7,8,11) 64.4645 estimate D2E/DX2 ! ! D36 D(13,7,8,12) -44.853 estimate D2E/DX2 ! ! D37 D(7,8,9,4) 0.3312 estimate D2E/DX2 ! ! D38 D(7,8,9,10) -179.5816 estimate D2E/DX2 ! ! D39 D(11,8,9,4) 115.7542 estimate D2E/DX2 ! ! D40 D(11,8,9,10) -64.1586 estimate D2E/DX2 ! ! D41 D(12,8,9,4) -134.2694 estimate D2E/DX2 ! ! D42 D(12,8,9,10) 45.8178 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= 105 maximum allowed number of steps= 120. 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 1.505328 3 7 0 1.282113 0.000000 2.084740 4 6 0 1.568425 -0.063469 3.439711 5 6 0 0.490446 -0.025125 4.357176 6 6 0 0.640108 -0.080718 5.751175 7 6 0 1.889451 -0.169814 6.292562 8 6 0 3.055333 -0.235297 5.409973 9 6 0 2.843821 -0.181172 3.963651 10 1 0 3.702449 -0.236278 3.311460 11 35 0 3.828391 -2.078071 5.771626 12 1 0 3.870607 0.416670 5.734554 13 1 0 2.050430 -0.197180 7.362674 14 1 0 -0.239615 -0.046931 6.380239 15 1 0 -0.518520 0.047502 3.960687 16 1 0 2.066657 -0.043755 1.450169 17 8 0 -0.994340 -0.010948 2.192505 18 1 0 -1.017647 0.157200 -0.347241 19 1 0 0.648121 0.783000 -0.400062 20 1 0 0.356728 -0.962909 -0.376225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505328 0.000000 3 N 2.447439 1.406959 0.000000 4 C 3.780952 2.491149 1.386343 0.000000 5 C 4.384764 2.893822 2.406518 1.416068 0.000000 6 C 5.787250 4.294586 3.723093 2.490970 1.403111 7 C 6.572305 5.149414 4.254816 2.872825 2.392460 8 C 6.217574 4.963535 3.775824 2.474339 2.780503 9 C 4.881667 3.763442 2.449911 1.383837 2.391147 10 H 4.972899 4.126266 2.723728 2.144847 3.384534 11 Br 7.230949 6.097234 4.939133 3.821504 4.166189 12 H 6.931113 5.748179 4.493891 3.285861 3.676661 13 H 7.645398 6.208997 5.337206 3.954725 3.390600 14 H 6.384909 4.881022 4.557320 3.451954 2.150872 15 H 3.994766 2.509961 2.600714 2.153850 1.086505 16 H 2.525070 2.067856 1.010002 2.051073 3.306883 17 O 2.407470 1.208737 2.279029 2.850622 2.624994 18 H 1.086689 2.119511 3.350842 4.591020 4.943594 19 H 1.092337 2.159551 2.681283 4.038233 4.827964 20 H 1.093615 2.143523 2.799979 4.103483 4.827257 6 7 8 9 10 6 C 0.000000 7 C 1.364513 0.000000 8 C 2.444100 1.463739 0.000000 9 C 2.839310 2.516898 1.462707 0.000000 10 H 3.918461 3.489749 2.196023 1.079645 0.000000 11 Br 3.762311 2.769893 2.030819 2.799353 3.075790 12 H 3.268607 2.140167 1.093200 2.132557 2.515155 13 H 2.144645 1.082499 2.196435 3.490427 4.375275 14 H 1.082024 2.134411 3.439998 3.919885 4.999313 15 H 2.136518 3.359046 3.866890 3.370110 4.280024 16 H 4.531562 4.847273 4.085855 2.634475 2.485414 17 O 3.916684 5.015172 5.177092 4.230534 4.833494 18 H 6.324194 7.255697 7.063196 5.797346 5.985000 19 H 6.211585 6.873134 6.370879 4.979229 4.913577 20 H 6.197064 6.888466 6.425884 5.062734 5.031984 11 12 13 14 15 11 Br 0.000000 12 H 2.495373 0.000000 13 H 3.038145 2.518060 0.000000 14 H 4.587441 4.186378 2.496410 0.000000 15 H 5.166546 4.748403 4.269999 2.437404 0.000000 16 H 5.090888 4.671421 5.914517 5.442838 3.604742 17 O 6.351523 6.032966 6.002995 4.255351 1.832017 18 H 8.119178 7.807085 8.305508 6.775396 4.338133 19 H 7.509300 6.939173 7.949044 6.888348 4.573635 20 H 7.147875 7.182772 7.958991 6.844300 4.538259 16 17 18 19 20 16 H 0.000000 17 O 3.149896 0.000000 18 H 3.575471 2.545413 0.000000 19 H 2.473686 3.170085 1.780225 0.000000 20 H 2.665412 3.054503 1.773242 1.770219 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.486590 -1.235675 -0.123558 2 6 0 3.363715 -0.234631 -0.179031 3 7 0 2.161601 -0.679607 0.401013 4 6 0 0.960669 0.012423 0.429375 5 6 0 0.934675 1.334892 -0.076243 6 6 0 -0.211042 2.144300 -0.106467 7 6 0 -1.390778 1.662114 0.380989 8 6 0 -1.451403 0.295815 0.902607 9 6 0 -0.229939 -0.508880 0.904452 10 1 0 -0.274928 -1.519128 1.282615 11 35 0 -2.716233 -0.649862 -0.374157 12 1 0 -1.995283 0.226243 1.848355 13 1 0 -2.293562 2.259309 0.392917 14 1 0 -0.142273 3.144899 -0.512483 15 1 0 1.857237 1.751644 -0.470818 16 1 0 2.151225 -1.625939 0.753791 17 8 0 3.445076 0.862195 -0.680426 18 1 0 5.401990 -0.749089 -0.449393 19 1 0 4.621366 -1.630141 0.886111 20 1 0 4.275633 -2.075101 -0.792030 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8969756 0.3558033 0.3194830 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 827.6041503731 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 377 RedAO= T EigKep= 1.24D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 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. EnCoef did 1 forward-backward iterations SCF Done: E(RB3LYP) = -3014.22631645 A.U. after 18 cycles NFock= 18 Conv=0.26D-08 -V/T= 2.0015 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.99048 -62.64417 -56.46505 -56.45963 -56.45961 Alpha occ. eigenvalues -- -19.25351 -14.52244 -10.43967 -10.42987 -10.42522 Alpha occ. eigenvalues -- -10.40414 -10.40337 -10.39976 -10.37360 -10.30825 Alpha occ. eigenvalues -- -8.86212 -6.69605 -6.67898 -6.67884 -2.80554 Alpha occ. eigenvalues -- -2.80090 -2.80076 -2.78724 -2.78724 -1.21436 Alpha occ. eigenvalues -- -1.12297 -1.06559 -0.98665 -0.96158 -0.91230 Alpha occ. eigenvalues -- -0.88642 -0.82767 -0.81353 -0.75811 -0.72975 Alpha occ. eigenvalues -- -0.69667 -0.66869 -0.65244 -0.63742 -0.62717 Alpha occ. eigenvalues -- -0.61262 -0.59237 -0.58250 -0.56437 -0.55562 Alpha occ. eigenvalues -- -0.54589 -0.53768 -0.50971 -0.49566 -0.45881 Alpha occ. eigenvalues -- -0.45221 -0.41670 -0.41451 Alpha virt. eigenvalues -- -0.32362 -0.20563 -0.19349 -0.14285 -0.13415 Alpha virt. eigenvalues -- -0.12133 -0.10382 -0.09579 -0.09211 -0.08765 Alpha virt. eigenvalues -- -0.07874 -0.07305 -0.05805 -0.05729 -0.05428 Alpha virt. eigenvalues -- -0.05142 -0.03875 -0.03667 -0.03310 -0.02812 Alpha virt. eigenvalues -- -0.02574 -0.02117 -0.01533 -0.00837 -0.00378 Alpha virt. eigenvalues -- -0.00033 0.00721 0.01421 0.02125 0.02665 Alpha virt. eigenvalues -- 0.02968 0.03206 0.04072 0.04135 0.05176 Alpha virt. eigenvalues -- 0.05756 0.06523 0.06805 0.06940 0.07388 Alpha virt. eigenvalues -- 0.07537 0.08200 0.08784 0.09171 0.10444 Alpha virt. eigenvalues -- 0.11256 0.11620 0.12011 0.12415 0.13334 Alpha virt. eigenvalues -- 0.13841 0.13996 0.14998 0.15450 0.15658 Alpha virt. eigenvalues -- 0.16447 0.16759 0.17231 0.17959 0.18640 Alpha virt. eigenvalues -- 0.19767 0.20215 0.21609 0.22604 0.23145 Alpha virt. eigenvalues -- 0.24015 0.24799 0.25811 0.25868 0.27305 Alpha virt. eigenvalues -- 0.29606 0.29905 0.30609 0.31149 0.32298 Alpha virt. eigenvalues -- 0.33341 0.33803 0.34725 0.34928 0.35991 Alpha virt. eigenvalues -- 0.37065 0.37514 0.39051 0.39736 0.40158 Alpha virt. eigenvalues -- 0.40748 0.41694 0.42612 0.43231 0.44866 Alpha virt. eigenvalues -- 0.45972 0.47554 0.47974 0.49016 0.49505 Alpha virt. eigenvalues -- 0.50004 0.50759 0.51302 0.52315 0.53149 Alpha virt. eigenvalues -- 0.53903 0.54871 0.55612 0.56781 0.57166 Alpha virt. eigenvalues -- 0.58541 0.59956 0.60756 0.61751 0.62196 Alpha virt. eigenvalues -- 0.62751 0.63262 0.63873 0.64902 0.66130 Alpha virt. eigenvalues -- 0.66851 0.67357 0.70289 0.70739 0.72346 Alpha virt. eigenvalues -- 0.72679 0.73828 0.76481 0.79533 0.81314 Alpha virt. eigenvalues -- 0.84846 0.86764 0.88416 0.89942 0.91519 Alpha virt. eigenvalues -- 0.93432 0.94381 0.95642 0.96649 0.97157 Alpha virt. eigenvalues -- 0.98210 0.98682 0.99552 1.01558 1.04226 Alpha virt. eigenvalues -- 1.04826 1.07139 1.08224 1.08968 1.11034 Alpha virt. eigenvalues -- 1.11897 1.13761 1.14923 1.17198 1.17652 Alpha virt. eigenvalues -- 1.18460 1.19236 1.20622 1.25432 1.26598 Alpha virt. eigenvalues -- 1.30939 1.32938 1.34066 1.35620 1.36429 Alpha virt. eigenvalues -- 1.38397 1.40420 1.40788 1.43007 1.45088 Alpha virt. eigenvalues -- 1.46401 1.52425 1.54860 1.56343 1.59229 Alpha virt. eigenvalues -- 1.61769 1.65075 1.66764 1.68364 1.69995 Alpha virt. eigenvalues -- 1.71350 1.71972 1.72740 1.73901 1.77554 Alpha virt. eigenvalues -- 1.78609 1.81296 1.82785 1.84300 1.86153 Alpha virt. eigenvalues -- 1.88728 1.89589 1.91885 1.93859 1.95276 Alpha virt. eigenvalues -- 1.95936 2.01601 2.03255 2.05017 2.09030 Alpha virt. eigenvalues -- 2.11117 2.13352 2.13686 2.18030 2.22488 Alpha virt. eigenvalues -- 2.24776 2.26841 2.32445 2.35518 2.37625 Alpha virt. eigenvalues -- 2.41026 2.45428 2.47122 2.51656 2.51997 Alpha virt. eigenvalues -- 2.52659 2.55561 2.57723 2.59478 2.64172 Alpha virt. eigenvalues -- 2.64269 2.65343 2.67237 2.68589 2.70259 Alpha virt. eigenvalues -- 2.72973 2.75269 2.76005 2.78424 2.79386 Alpha virt. eigenvalues -- 2.82631 2.89123 2.93465 2.95305 2.96935 Alpha virt. eigenvalues -- 2.98586 3.02500 3.04084 3.06808 3.07064 Alpha virt. eigenvalues -- 3.10950 3.11807 3.13736 3.16703 3.17741 Alpha virt. eigenvalues -- 3.19049 3.20883 3.23627 3.24148 3.25514 Alpha virt. eigenvalues -- 3.27566 3.28340 3.30842 3.32122 3.33086 Alpha virt. eigenvalues -- 3.33717 3.36309 3.36879 3.38899 3.40537 Alpha virt. eigenvalues -- 3.41502 3.43555 3.43915 3.44788 3.47196 Alpha virt. eigenvalues -- 3.51524 3.54177 3.55243 3.55893 3.60980 Alpha virt. eigenvalues -- 3.63331 3.64261 3.67070 3.70756 3.73515 Alpha virt. eigenvalues -- 3.75187 3.76565 3.79531 3.80265 3.90882 Alpha virt. eigenvalues -- 3.93811 4.07089 4.13284 4.16182 4.24092 Alpha virt. eigenvalues -- 4.27125 4.35982 4.48213 4.61963 4.81750 Alpha virt. eigenvalues -- 4.86448 4.88354 4.94461 4.96569 4.99830 Alpha virt. eigenvalues -- 5.21258 5.27695 5.37114 5.58689 5.97207 Alpha virt. eigenvalues -- 6.05999 6.07058 6.14361 6.16458 6.21506 Alpha virt. eigenvalues -- 6.68625 6.72254 6.83731 6.92010 7.11512 Alpha virt. eigenvalues -- 7.17084 7.41570 7.43461 7.58706 23.51936 Alpha virt. eigenvalues -- 23.71278 23.77830 23.82702 23.85220 23.87749 Alpha virt. eigenvalues -- 23.94381 24.04958 35.55270 47.92639 49.89831 Alpha virt. eigenvalues -- 289.61703 289.63496 289.813871020.76046 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.762830 -0.098085 -0.084310 -0.271159 0.265351 0.004931 2 C -0.098085 4.855144 0.363009 0.060360 0.024056 -0.156907 3 N -0.084310 0.363009 6.701593 -0.072676 0.144190 0.126119 4 C -0.271159 0.060360 -0.072676 9.078687 -0.541517 -0.447325 5 C 0.265351 0.024056 0.144190 -0.541517 8.972281 -2.652649 6 C 0.004931 -0.156907 0.126119 -0.447325 -2.652649 11.396853 7 C 0.013401 0.038675 0.004422 -0.514978 0.788370 -0.766791 8 C -0.022713 -0.046435 0.026010 -0.026157 -1.170047 1.422486 9 C -0.179054 -0.051937 -0.210480 -1.252613 -1.167274 -2.944318 10 H -0.000204 0.003923 0.000651 -0.047664 -0.002650 0.006436 11 Br 0.000376 0.000169 0.000787 0.004121 0.026921 0.011114 12 H -0.000037 -0.000450 -0.000256 -0.033251 -0.003050 0.000508 13 H -0.000006 -0.000103 0.000151 0.002850 0.001831 -0.026558 14 H 0.000386 0.002656 -0.000161 0.014721 -0.057896 0.438277 15 H 0.011846 0.006154 0.003552 -0.126974 0.507393 -0.048939 16 H 0.026631 -0.027151 0.371156 -0.096296 0.049551 0.010482 17 O 0.048611 0.416391 0.013773 -0.486703 0.287985 0.187733 18 H 0.434787 -0.055776 0.001048 0.000816 -0.001491 0.000138 19 H 0.389924 -0.036775 0.011763 0.009836 -0.006945 -0.001420 20 H 0.356303 0.013378 0.004778 -0.011564 0.009682 0.001097 7 8 9 10 11 12 1 C 0.013401 -0.022713 -0.179054 -0.000204 0.000376 -0.000037 2 C 0.038675 -0.046435 -0.051937 0.003923 0.000169 -0.000450 3 N 0.004422 0.026010 -0.210480 0.000651 0.000787 -0.000256 4 C -0.514978 -0.026157 -1.252613 -0.047664 0.004121 -0.033251 5 C 0.788370 -1.170047 -1.167274 -0.002650 0.026921 -0.003050 6 C -0.766791 1.422486 -2.944318 0.006436 0.011114 0.000508 7 C 5.639740 -0.306302 0.660831 -0.001581 0.030319 -0.032291 8 C -0.306302 6.045024 -0.244073 -0.011173 0.099013 0.408277 9 C 0.660831 -0.244073 11.826546 0.399304 0.020155 0.005739 10 H -0.001581 -0.011173 0.399304 0.493941 -0.001595 -0.005477 11 Br 0.030319 0.099013 0.020155 -0.001595 34.724055 -0.036032 12 H -0.032291 0.408277 0.005739 -0.005477 -0.036032 0.488568 13 H 0.410842 -0.033132 0.002246 -0.000083 -0.003979 -0.004683 14 H -0.050219 0.013940 -0.009052 0.000053 -0.000551 -0.000255 15 H 0.027284 -0.005838 -0.033118 -0.000140 -0.000583 0.000041 16 H -0.001099 0.002177 -0.026460 0.006858 0.000246 -0.000016 17 O -0.001969 0.009498 -0.142596 0.000100 0.000176 -0.000014 18 H -0.000056 0.000094 0.001021 -0.000000 0.000001 0.000000 19 H 0.000155 -0.000411 0.001641 0.000002 -0.000024 -0.000000 20 H -0.000048 -0.000131 -0.004251 -0.000003 0.000007 0.000000 13 14 15 16 17 18 1 C -0.000006 0.000386 0.011846 0.026631 0.048611 0.434787 2 C -0.000103 0.002656 0.006154 -0.027151 0.416391 -0.055776 3 N 0.000151 -0.000161 0.003552 0.371156 0.013773 0.001048 4 C 0.002850 0.014721 -0.126974 -0.096296 -0.486703 0.000816 5 C 0.001831 -0.057896 0.507393 0.049551 0.287985 -0.001491 6 C -0.026558 0.438277 -0.048939 0.010482 0.187733 0.000138 7 C 0.410842 -0.050219 0.027284 -0.001099 -0.001969 -0.000056 8 C -0.033132 0.013940 -0.005838 0.002177 0.009498 0.000094 9 C 0.002246 -0.009052 -0.033118 -0.026460 -0.142596 0.001021 10 H -0.000083 0.000053 -0.000140 0.006858 0.000100 -0.000000 11 Br -0.003979 -0.000551 -0.000583 0.000246 0.000176 0.000001 12 H -0.004683 -0.000255 0.000041 -0.000016 -0.000014 0.000000 13 H 0.478469 -0.003777 -0.000179 -0.000004 0.000022 -0.000000 14 H -0.003777 0.501282 -0.003203 0.000023 0.000229 -0.000000 15 H -0.000179 -0.003203 0.429066 0.000028 0.008591 0.000065 16 H -0.000004 0.000023 0.000028 0.420753 0.005855 -0.000355 17 O 0.000022 0.000229 0.008591 0.005855 8.063014 0.005136 18 H -0.000000 -0.000000 0.000065 -0.000355 0.005136 0.468426 19 H -0.000000 -0.000000 -0.000020 -0.000031 0.001107 -0.018667 20 H -0.000000 -0.000000 -0.000018 0.000609 -0.002067 -0.016760 19 20 1 C 0.389924 0.356303 2 C -0.036775 0.013378 3 N 0.011763 0.004778 4 C 0.009836 -0.011564 5 C -0.006945 0.009682 6 C -0.001420 0.001097 7 C 0.000155 -0.000048 8 C -0.000411 -0.000131 9 C 0.001641 -0.004251 10 H 0.000002 -0.000003 11 Br -0.000024 0.000007 12 H -0.000000 0.000000 13 H -0.000000 -0.000000 14 H -0.000000 -0.000000 15 H -0.000020 -0.000018 16 H -0.000031 0.000609 17 O 0.001107 -0.002067 18 H -0.018667 -0.016760 19 H 0.521235 -0.028862 20 H -0.028862 0.506832 Mulliken charges: 1 1 C -0.659809 2 C 0.689704 3 N -0.405120 4 C 0.757484 5 C 0.525909 6 C -0.561269 7 C 0.061294 8 C -0.160107 9 C -0.652258 10 H 0.159301 11 Br 0.125307 12 H 0.212679 13 H 0.176091 14 H 0.153548 15 H 0.224993 16 H 0.257041 17 O -0.414872 18 H 0.181573 19 H 0.157492 20 H 0.171018 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.149726 2 C 0.689704 3 N -0.148079 4 C 0.757484 5 C 0.750903 6 C -0.407720 7 C 0.237385 8 C 0.052572 9 C -0.492957 11 Br 0.125307 17 O -0.414872 Electronic spatial extent (au): = 3157.2316 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6691 Y= -0.2182 Z= 3.0464 Tot= 3.1267 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.3412 YY= -58.0112 ZZ= -71.2401 XY= -14.2086 XZ= 0.7302 YZ= -1.2617 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.8563 YY= 1.1863 ZZ= -12.0426 XY= -14.2086 XZ= 0.7302 YZ= -1.2617 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.6723 YYY= -1.4586 ZZZ= -7.0579 XYY= -21.7476 XXY= -51.1611 XXZ= 5.3801 XZZ= -31.4708 YZZ= -12.0355 YYZ= -4.4494 XYZ= -3.6563 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2404.8937 YYYY= -507.7923 ZZZZ= -195.6950 XXXY= -129.9162 XXXZ= 64.7384 YYYX= 16.4508 YYYZ= -15.3623 ZZZX= 19.0364 ZZZY= 3.0283 XXYY= -517.7775 XXZZ= -492.9191 YYZZ= -128.4231 XXYZ= 31.8674 YYXZ= 13.4069 ZZXY= 12.0243 N-N= 8.276041503731D+02 E-N=-8.815366551447D+03 KE= 3.009684437081D+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 -0.000128238 0.000368646 0.000370544 2 6 0.003218691 -0.000594330 -0.001759904 3 7 0.008599479 -0.001381500 -0.000985351 4 6 0.000411729 -0.001766807 0.001746167 5 6 -0.010551685 0.001965822 0.017817150 6 6 0.006883904 0.000013508 0.000835319 7 6 -0.002586481 0.000315843 -0.000008882 8 6 0.004558709 -0.001230415 -0.000979007 9 6 -0.013176044 0.002770725 -0.007595682 10 1 0.003736023 -0.000129193 0.000386075 11 35 0.000662603 -0.000494825 0.000654315 12 1 -0.000409110 -0.000047425 0.000201072 13 1 0.000997087 -0.000366089 0.000021257 14 1 -0.000122546 0.000032722 -0.000312123 15 1 0.005905290 -0.000192747 0.000475936 16 1 0.000129422 0.000680256 -0.000642598 17 8 -0.008211072 0.000164748 -0.010505045 18 1 -0.000053757 0.000000358 0.000050117 19 1 0.000059157 -0.000077924 0.000061223 20 1 0.000076840 -0.000031371 0.000169418 ------------------------------------------------------------------- Cartesian Forces: Max 0.017817150 RMS 0.004237942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037183443 RMS 0.007635564 Search for a local minimum. Step number 1 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00695 0.01040 0.01335 0.01600 0.01652 Eigenvalues --- 0.01756 0.01787 0.01872 0.01940 0.01960 Eigenvalues --- 0.02083 0.02122 0.02328 0.04714 0.07240 Eigenvalues --- 0.07508 0.07577 0.12481 0.13105 0.15960 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17311 0.21999 0.22014 Eigenvalues --- 0.22392 0.23474 0.24997 0.24999 0.25000 Eigenvalues --- 0.31825 0.34398 0.34445 0.34544 0.34981 Eigenvalues --- 0.35198 0.35220 0.35694 0.35751 0.36007 Eigenvalues --- 0.36037 0.41866 0.43743 0.44486 0.45972 Eigenvalues --- 0.46875 0.47961 0.51052 1.00553 RFO step: Lambda=-2.07387905D-02 EMin= 6.95469649D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.19684332 RMS(Int)= 0.01004224 Iteration 2 RMS(Cart)= 0.03729414 RMS(Int)= 0.00042979 Iteration 3 RMS(Cart)= 0.00070518 RMS(Int)= 0.00028854 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00028854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84466 -0.00065 0.00000 -0.00192 -0.00192 2.84274 R2 2.05354 0.00003 0.00000 0.00009 0.00009 2.05364 R3 2.06422 -0.00004 0.00000 -0.00012 -0.00012 2.06410 R4 2.06663 -0.00001 0.00000 -0.00001 -0.00001 2.06662 R5 2.65877 0.00937 0.00000 0.02013 0.02013 2.67890 R6 2.28418 0.00078 0.00000 0.00076 0.00076 2.28494 R7 2.61981 0.01214 0.00000 0.02426 0.02426 2.64407 R8 1.90863 0.00047 0.00000 0.00099 0.00099 1.90962 R9 2.67598 0.01345 0.00000 0.03056 0.03056 2.70655 R10 2.61507 -0.00682 0.00000 -0.01369 -0.01366 2.60141 R11 2.65150 0.00238 0.00000 0.00596 0.00594 2.65743 R12 2.05320 -0.00567 0.00000 -0.01520 -0.01520 2.03799 R13 2.57856 -0.00172 0.00000 -0.00299 -0.00302 2.57554 R14 2.04473 -0.00008 0.00000 -0.00021 -0.00021 2.04452 R15 2.76607 -0.00156 0.00000 -0.00490 -0.00491 2.76116 R16 2.04563 0.00018 0.00000 0.00047 0.00047 2.04610 R17 2.76412 -0.00062 0.00000 -0.00269 -0.00266 2.76145 R18 3.83769 0.00082 0.00000 0.00538 0.00538 3.84307 R19 2.06585 -0.00027 0.00000 -0.00075 -0.00075 2.06510 R20 2.04023 0.00274 0.00000 0.00720 0.00720 2.04743 A1 1.89604 -0.00001 0.00000 0.00013 0.00013 1.89617 A2 1.94577 -0.00002 0.00000 -0.00011 -0.00011 1.94565 A3 1.92199 -0.00027 0.00000 -0.00165 -0.00165 1.92034 A4 1.91231 0.00010 0.00000 0.00088 0.00088 1.91319 A5 1.89960 0.00014 0.00000 0.00078 0.00078 1.90038 A6 1.88768 0.00007 0.00000 0.00001 0.00001 1.88769 A7 1.99525 -0.01016 0.00000 -0.03750 -0.03751 1.95774 A8 2.17549 -0.01012 0.00000 -0.03737 -0.03738 2.13811 A9 2.11240 0.02028 0.00000 0.07492 0.07492 2.18732 A10 2.20272 0.03512 0.00000 0.14593 0.14591 2.34862 A11 2.03656 -0.01795 0.00000 -0.07495 -0.07497 1.96159 A12 2.03943 -0.01702 0.00000 -0.06979 -0.06981 1.96962 A13 2.06551 0.03718 0.00000 0.13718 0.13711 2.20262 A14 2.17036 -0.03167 0.00000 -0.11716 -0.11721 2.05314 A15 2.04721 -0.00551 0.00000 -0.01976 -0.01979 2.02742 A16 2.16689 -0.00284 0.00000 -0.00913 -0.00916 2.15773 A17 2.06269 -0.00034 0.00000 -0.00520 -0.00519 2.05751 A18 2.05359 0.00318 0.00000 0.01432 0.01434 2.06792 A19 2.08798 0.00287 0.00000 0.01368 0.01361 2.10159 A20 2.08248 -0.00177 0.00000 -0.00868 -0.00864 2.07383 A21 2.11272 -0.00110 0.00000 -0.00499 -0.00495 2.10776 A22 2.08629 -0.00060 0.00000 -0.00383 -0.00388 2.08242 A23 2.12943 0.00133 0.00000 0.00760 0.00762 2.13705 A24 2.06745 -0.00073 0.00000 -0.00376 -0.00374 2.06372 A25 2.07075 -0.00145 0.00000 -0.00934 -0.00934 2.06141 A26 1.80947 0.00038 0.00000 0.00395 0.00384 1.81331 A27 1.96959 -0.00002 0.00000 -0.00183 -0.00174 1.96785 A28 1.83870 0.00107 0.00000 0.00793 0.00786 1.84656 A29 1.95990 0.00075 0.00000 0.00336 0.00337 1.96327 A30 1.77665 -0.00049 0.00000 -0.00165 -0.00166 1.77499 A31 2.10690 0.00755 0.00000 0.02877 0.02881 2.13571 A32 2.10435 -0.00116 0.00000 0.00007 0.00004 2.10439 A33 2.07193 -0.00639 0.00000 -0.02884 -0.02887 2.04307 D1 -2.98833 0.00010 0.00000 0.00276 0.00268 -2.98565 D2 0.16427 -0.00015 0.00000 -0.00293 -0.00286 0.16142 D3 -0.87937 0.00020 0.00000 0.00386 0.00379 -0.87558 D4 2.27324 -0.00005 0.00000 -0.00182 -0.00175 2.27149 D5 1.21600 0.00009 0.00000 0.00271 0.00263 1.21864 D6 -1.91458 -0.00015 0.00000 -0.00298 -0.00291 -1.91748 D7 -3.08482 -0.00033 0.00000 -0.00796 -0.00805 -3.09287 D8 -0.04851 0.00019 0.00000 0.00045 0.00033 -0.04818 D9 0.04620 -0.00030 0.00000 -0.00325 -0.00313 0.04307 D10 3.08252 0.00023 0.00000 0.00516 0.00525 3.08776 D11 -0.08911 -0.00103 0.00000 -0.02802 -0.02802 -0.11713 D12 3.03617 -0.00025 0.00000 -0.00847 -0.00843 3.02773 D13 -3.12527 -0.00151 0.00000 -0.03620 -0.03623 3.12168 D14 -0.00000 -0.00073 0.00000 -0.01664 -0.01664 -0.01664 D15 -3.14121 -0.00011 0.00000 0.00237 0.00370 -3.13751 D16 0.00531 -0.00002 0.00000 0.00487 0.00593 0.01124 D17 0.01554 -0.00055 0.00000 -0.01474 -0.01468 0.00086 D18 -3.12112 -0.00046 0.00000 -0.01224 -0.01246 -3.13358 D19 3.13676 -0.00032 0.00000 -0.00267 -0.00118 3.13558 D20 -0.00638 -0.00047 0.00000 -0.00700 -0.00582 -0.01220 D21 -0.02099 0.00082 0.00000 0.01806 0.01792 -0.00307 D22 3.11905 0.00067 0.00000 0.01373 0.01328 3.13233 D23 0.00704 -0.00004 0.00000 0.00152 0.00185 0.00888 D24 -3.14005 0.00008 0.00000 0.00398 0.00399 -3.13606 D25 -3.13947 -0.00014 0.00000 -0.00102 -0.00044 -3.13991 D26 -0.00337 -0.00003 0.00000 0.00144 0.00170 -0.00167 D27 -0.02291 0.00023 0.00000 0.00738 0.00723 -0.01568 D28 3.12211 0.00008 0.00000 0.00272 0.00251 3.12462 D29 3.12427 0.00011 0.00000 0.00489 0.00506 3.12933 D30 -0.01389 -0.00004 0.00000 0.00023 0.00033 -0.01356 D31 0.01695 0.00011 0.00000 -0.00348 -0.00370 0.01325 D32 -2.01316 -0.00073 0.00000 -0.01130 -0.01132 -2.02448 D33 2.36207 -0.00035 0.00000 -0.01075 -0.01073 2.35134 D34 -3.12795 0.00026 0.00000 0.00103 0.00085 -3.12711 D35 1.12512 -0.00057 0.00000 -0.00679 -0.00677 1.11835 D36 -0.78283 -0.00020 0.00000 -0.00624 -0.00619 -0.78902 D37 0.00578 -0.00060 0.00000 -0.00967 -0.00950 -0.00372 D38 -3.13429 -0.00045 0.00000 -0.00545 -0.00504 -3.13933 D39 2.02029 -0.00015 0.00000 -0.00408 -0.00416 2.01613 D40 -1.11978 -0.00001 0.00000 0.00014 0.00030 -1.11948 D41 -2.34344 0.00018 0.00000 -0.00028 -0.00034 -2.34378 D42 0.79967 0.00032 0.00000 0.00394 0.00412 0.80379 Item Value Threshold Converged? Maximum Force 0.037183 0.000450 NO RMS Force 0.007636 0.000300 NO Maximum Displacement 0.718333 0.001800 NO RMS Displacement 0.227066 0.001200 NO Predicted change in Energy=-1.122198D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191300 -0.006601 -0.097331 2 6 0 -0.106265 -0.015185 1.377233 3 7 0 1.074763 -0.012867 2.161317 4 6 0 1.342330 -0.066606 3.533627 5 6 0 0.373711 -0.010297 4.587157 6 6 0 0.704458 -0.064338 5.952892 7 6 0 2.006075 -0.165984 6.344046 8 6 0 3.054534 -0.238261 5.328939 9 6 0 2.657540 -0.180857 3.923774 10 1 0 3.448402 -0.238032 3.185436 11 35 0 3.869707 -2.081699 5.599182 12 1 0 3.902967 0.413870 5.550541 13 1 0 2.298933 -0.194554 7.386046 14 1 0 -0.091461 -0.020625 6.684421 15 1 0 -0.665992 0.071652 4.312612 16 1 0 1.911849 -0.050858 1.596514 17 8 0 -1.234309 -0.028642 1.812380 18 1 0 -0.737916 0.151147 -0.638322 19 1 0 0.904600 0.778854 -0.356810 20 1 0 0.617734 -0.967410 -0.398952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504312 0.000000 3 N 2.425291 1.417611 0.000000 4 C 3.809504 2.598289 1.399183 0.000000 5 C 4.688039 3.245615 2.525109 1.432242 0.000000 6 C 6.072220 4.647187 3.809962 2.501945 1.406252 7 C 6.694038 5.399440 4.287891 2.889445 2.403229 8 C 6.139722 5.065215 3.742209 2.486816 2.790881 9 C 4.720380 3.761773 2.374796 1.376606 2.384332 10 H 4.630209 3.994361 2.594934 2.141533 3.386799 11 Br 7.091330 6.156597 4.889856 3.835981 4.187706 12 H 6.771390 5.802976 4.434826 3.294793 3.682888 13 H 7.776784 6.474796 5.369301 3.971472 3.402089 14 H 6.787659 5.307212 4.671040 3.461990 2.148258 15 H 4.493181 2.989530 2.768653 2.158539 1.078459 16 H 2.414821 2.030306 1.010525 2.019160 3.363251 17 O 2.383242 1.209140 2.335341 3.098903 3.207094 18 H 1.086737 2.118752 3.339264 4.666904 5.344849 19 H 1.092275 2.158529 2.645135 4.005235 5.034621 20 H 1.093607 2.141434 2.770380 4.098983 5.083000 6 7 8 9 10 6 C 0.000000 7 C 1.362916 0.000000 8 C 2.437709 1.461141 0.000000 9 C 2.818763 2.506461 1.461297 0.000000 10 H 3.901052 3.473085 2.179389 1.083455 0.000000 11 Br 3.770100 2.774511 2.033667 2.808832 3.066394 12 H 3.258992 2.136371 1.092804 2.133345 2.495060 13 H 2.147845 1.082749 2.191924 3.480821 4.355260 14 H 1.081912 2.129939 3.432489 3.899212 4.982047 15 H 2.141761 3.364987 3.869274 3.355714 4.277227 16 H 4.520620 4.749863 3.907921 2.447263 2.218266 17 O 4.572081 5.572697 5.550163 4.430310 4.884354 18 H 6.750628 7.508897 7.081139 5.696672 5.683120 19 H 6.368937 6.856197 6.163155 4.724113 4.478001 20 H 6.416305 6.930931 6.267247 4.844113 4.625204 11 12 13 14 15 11 Br 0.000000 12 H 2.496264 0.000000 13 H 3.036697 2.512406 0.000000 14 H 4.595283 4.174916 2.497301 0.000000 15 H 5.183121 4.746047 4.278743 2.442146 0.000000 16 H 4.896823 4.451388 5.804237 5.468178 3.746661 17 O 6.678764 6.368773 6.601294 5.004294 2.565971 18 H 8.069835 7.740080 8.586760 7.353229 4.952095 19 H 7.242131 6.634773 7.927390 7.156133 4.976987 20 H 6.913362 6.935211 8.001870 7.181472 4.992639 16 17 18 19 20 16 H 0.000000 17 O 3.153634 0.000000 18 H 3.472255 2.506925 0.000000 19 H 2.349137 3.151566 1.780765 0.000000 20 H 2.548859 3.033371 1.773769 1.770171 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.372104 -1.420340 0.064479 2 6 0 3.456704 -0.251205 -0.176607 3 7 0 2.155726 -0.474967 0.340121 4 6 0 0.959223 0.250340 0.335396 5 6 0 0.783338 1.588899 -0.142767 6 6 0 -0.446872 2.269690 -0.117209 7 6 0 -1.558733 1.666593 0.390314 8 6 0 -1.464474 0.296855 0.890179 9 6 0 -0.163692 -0.366978 0.838414 10 1 0 -0.113642 -1.382961 1.211440 11 35 0 -2.676150 -0.761479 -0.353836 12 1 0 -1.964016 0.163006 1.852864 13 1 0 -2.518488 2.165314 0.440240 14 1 0 -0.492543 3.279057 -0.504024 15 1 0 1.643552 2.096231 -0.549856 16 1 0 2.054171 -1.396898 0.741233 17 8 0 3.817438 0.748297 -0.753569 18 1 0 5.383878 -1.131088 -0.206899 19 1 0 4.349144 -1.737411 1.109468 20 1 0 4.068000 -2.268223 -0.555674 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7239012 0.3508784 0.3093428 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 818.3898177352 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 377 RedAO= T EigKep= 1.91D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147297/Gau-2843649.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999680 0.024266 0.003225 -0.006401 Ang= 2.90 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) = -3014.22294722 A.U. after 15 cycles NFock= 15 Conv=0.68D-08 -V/T= 2.0016 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 0.002472641 -0.000082016 -0.002324504 2 6 -0.010862785 0.000305172 0.000236659 3 7 0.000291862 -0.000826222 0.007258315 4 6 -0.002847784 -0.000582604 -0.004112164 5 6 0.000297773 -0.000071991 -0.009579269 6 6 -0.001074049 0.000668140 -0.001921462 7 6 -0.000048407 0.000141626 0.000030270 8 6 0.002202527 -0.000948786 -0.001202123 9 6 0.000901552 0.000026483 0.002257999 10 1 0.000949518 -0.000001803 0.000452253 11 35 -0.000072350 0.000540532 -0.000097491 12 1 0.000124127 0.000170114 -0.000012658 13 1 -0.000553188 -0.000382282 -0.000084201 14 1 -0.000483167 0.000091250 -0.000266378 15 1 -0.004524168 0.000082301 -0.002843275 16 1 0.000116870 0.000655673 0.000166436 17 8 0.012809911 0.000229003 0.013032573 18 1 0.000244354 -0.000046563 0.000364023 19 1 0.000006966 0.000115488 -0.000814285 20 1 0.000047795 -0.000083514 -0.000540716 ------------------------------------------------------------------- Cartesian Forces: Max 0.013032573 RMS 0.003379324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032935868 RMS 0.006693384 Search for a local minimum. Step number 2 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 DE= 3.37D-03 DEPred=-1.12D-02 R=-3.00D-01 Trust test=-3.00D-01 RLast= 2.87D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00695 0.01072 0.01337 0.01600 0.01661 Eigenvalues --- 0.01749 0.01790 0.01878 0.01936 0.01957 Eigenvalues --- 0.02070 0.02121 0.02329 0.04760 0.07247 Eigenvalues --- 0.07514 0.07581 0.12379 0.13106 0.15897 Eigenvalues --- 0.15977 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.17227 0.21913 0.22299 Eigenvalues --- 0.23115 0.23549 0.24601 0.25000 0.31753 Eigenvalues --- 0.34398 0.34445 0.34543 0.34765 0.35117 Eigenvalues --- 0.35198 0.35694 0.35751 0.35921 0.36021 Eigenvalues --- 0.39469 0.42964 0.43723 0.45478 0.45972 Eigenvalues --- 0.46817 0.50986 0.56743 1.00869 RFO step: Lambda=-1.17954161D-03 EMin= 6.95471496D-03 Quartic linear search produced a step of -0.64890. Iteration 1 RMS(Cart)= 0.14443965 RMS(Int)= 0.00626691 Iteration 2 RMS(Cart)= 0.01243788 RMS(Int)= 0.00045741 Iteration 3 RMS(Cart)= 0.00006917 RMS(Int)= 0.00045688 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00045688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84274 0.00380 0.00125 0.00337 0.00461 2.84735 R2 2.05364 -0.00040 -0.00006 -0.00035 -0.00041 2.05322 R3 2.06410 0.00028 0.00008 0.00023 0.00031 2.06441 R4 2.06662 0.00024 0.00001 0.00024 0.00025 2.06687 R5 2.67890 -0.00944 -0.01306 0.00248 -0.01058 2.66831 R6 2.28494 -0.00726 -0.00049 -0.00209 -0.00258 2.28236 R7 2.64407 -0.01802 -0.01574 -0.00091 -0.01666 2.62742 R8 1.90962 -0.00002 -0.00064 0.00048 -0.00017 1.90945 R9 2.70655 -0.00918 -0.01983 0.00704 -0.01278 2.69376 R10 2.60141 0.00146 0.00887 -0.00585 0.00303 2.60444 R11 2.65743 -0.00267 -0.00385 0.00050 -0.00333 2.65411 R12 2.03799 0.00509 0.00987 -0.00172 0.00814 2.04614 R13 2.57554 0.00230 0.00196 -0.00005 0.00193 2.57747 R14 2.04452 0.00018 0.00014 0.00008 0.00022 2.04473 R15 2.76116 0.00284 0.00319 0.00091 0.00406 2.76522 R16 2.04610 -0.00022 -0.00031 -0.00000 -0.00031 2.04579 R17 2.76145 -0.00080 0.00173 -0.00153 0.00017 2.76162 R18 3.84307 -0.00053 -0.00349 -0.00101 -0.00451 3.83857 R19 2.06510 0.00020 0.00049 -0.00013 0.00036 2.06545 R20 2.04743 0.00038 -0.00467 0.00362 -0.00105 2.04639 A1 1.89617 -0.00068 -0.00008 -0.00207 -0.00215 1.89402 A2 1.94565 0.00110 0.00007 0.00260 0.00267 1.94833 A3 1.92034 0.00063 0.00107 0.00147 0.00254 1.92288 A4 1.91319 -0.00035 -0.00057 -0.00133 -0.00190 1.91129 A5 1.90038 -0.00019 -0.00051 -0.00074 -0.00125 1.89913 A6 1.88769 -0.00053 -0.00001 0.00001 -0.00000 1.88769 A7 1.95774 0.01013 0.02434 0.00076 0.02490 1.98264 A8 2.13811 0.01409 0.02425 0.00635 0.03038 2.16849 A9 2.18732 -0.02422 -0.04862 -0.00728 -0.05607 2.13125 A10 2.34862 -0.03294 -0.09468 -0.00682 -0.10160 2.24703 A11 1.96159 0.01663 0.04865 0.00280 0.05135 2.01294 A12 1.96962 0.01621 0.04530 0.00281 0.04801 2.01763 A13 2.20262 -0.02594 -0.08897 0.01272 -0.07673 2.12588 A14 2.05314 0.01879 0.07606 -0.01524 0.06004 2.11318 A15 2.02742 0.00715 0.01284 0.00268 0.01462 2.04205 A16 2.15773 -0.00208 0.00594 -0.00734 -0.00157 2.15617 A17 2.05751 -0.00058 0.00337 -0.00162 0.00182 2.05932 A18 2.06792 0.00266 -0.00930 0.00900 -0.00023 2.06769 A19 2.10159 -0.00049 -0.00883 0.00287 -0.00612 2.09547 A20 2.07383 -0.00029 0.00561 -0.00296 0.00272 2.07655 A21 2.10776 0.00079 0.00321 0.00007 0.00334 2.11111 A22 2.08242 0.00143 0.00252 0.00191 0.00419 2.08661 A23 2.13705 -0.00121 -0.00494 -0.00099 -0.00589 2.13116 A24 2.06372 -0.00022 0.00242 -0.00090 0.00156 2.06528 A25 2.06141 -0.00203 0.00606 -0.00438 0.00144 2.06284 A26 1.81331 0.00069 -0.00249 -0.00075 -0.00339 1.80992 A27 1.96785 0.00072 0.00113 0.00358 0.00493 1.97278 A28 1.84656 0.00037 -0.00510 -0.00147 -0.00661 1.83995 A29 1.96327 0.00076 -0.00219 0.00485 0.00280 1.96606 A30 1.77499 -0.00027 0.00107 -0.00279 -0.00171 1.77328 A31 2.13571 -0.00397 -0.01869 0.00385 -0.01501 2.12070 A32 2.10439 0.00298 -0.00003 0.00291 0.00291 2.10731 A33 2.04307 0.00099 0.01873 -0.00670 0.01208 2.05515 D1 -2.98565 -0.00011 -0.00174 -0.02013 -0.02224 -3.00789 D2 0.16142 -0.00001 0.00185 0.01255 0.01477 0.17619 D3 -0.87558 -0.00031 -0.00246 -0.02152 -0.02434 -0.89992 D4 2.27149 -0.00020 0.00114 0.01117 0.01266 2.28415 D5 1.21864 0.00016 -0.00171 -0.01884 -0.02091 1.19773 D6 -1.91748 0.00027 0.00189 0.01385 0.01610 -1.90139 D7 -3.09287 0.00005 0.00522 0.03512 0.03978 -3.05309 D8 -0.04818 0.00032 -0.00021 0.01783 0.01706 -0.03112 D9 0.04307 0.00009 0.00203 0.00138 0.00398 0.04704 D10 3.08776 0.00035 -0.00340 -0.01590 -0.01875 3.06902 D11 -0.11713 0.00062 0.01818 0.10352 0.12144 0.00431 D12 3.02773 0.00054 0.00547 0.04117 0.04691 3.07465 D13 3.12168 0.00036 0.02351 0.12087 0.14410 -3.01740 D14 -0.01664 0.00028 0.01080 0.05852 0.06958 0.05294 D15 -3.13751 -0.00008 -0.00240 -0.01227 -0.01287 3.13280 D16 0.01124 0.00003 -0.00385 -0.02041 -0.02278 -0.01154 D17 0.00086 0.00002 0.00953 0.04924 0.05884 0.05970 D18 -3.13358 0.00013 0.00808 0.04111 0.04893 -3.08464 D19 3.13558 0.00010 0.00077 0.00591 0.00879 -3.13882 D20 -0.01220 0.00009 0.00378 0.01881 0.02432 0.01212 D21 -0.00307 0.00009 -0.01163 -0.05018 -0.06211 -0.06519 D22 3.13233 0.00008 -0.00862 -0.03727 -0.04658 3.08575 D23 0.00888 -0.00016 -0.00120 -0.01148 -0.01220 -0.00332 D24 -3.13606 0.00003 -0.00259 -0.01822 -0.02075 3.12637 D25 -3.13991 -0.00029 0.00029 -0.00334 -0.00224 3.14104 D26 -0.00167 -0.00010 -0.00110 -0.01009 -0.01079 -0.01245 D27 -0.01568 0.00017 -0.00469 -0.02540 -0.03023 -0.04591 D28 3.12462 0.00023 -0.00163 -0.00868 -0.01056 3.11406 D29 3.12933 -0.00002 -0.00328 -0.01851 -0.02151 3.10782 D30 -0.01356 0.00004 -0.00022 -0.00179 -0.00184 -0.01540 D31 0.01325 -0.00008 0.00240 0.02329 0.02545 0.03870 D32 -2.02448 0.00006 0.00734 0.02808 0.03542 -1.98906 D33 2.35134 -0.00029 0.00696 0.03025 0.03721 2.38855 D34 -3.12711 -0.00014 -0.00055 0.00727 0.00653 -3.12058 D35 1.11835 0.00000 0.00439 0.01206 0.01650 1.13485 D36 -0.78902 -0.00035 0.00401 0.01423 0.01829 -0.77073 D37 -0.00372 -0.00007 0.00616 0.01648 0.02285 0.01914 D38 -3.13933 -0.00007 0.00327 0.00397 0.00779 -3.13153 D39 2.01613 -0.00008 0.00270 0.01195 0.01456 2.03069 D40 -1.11948 -0.00007 -0.00019 -0.00056 -0.00050 -1.11998 D41 -2.34378 0.00015 0.00022 0.01008 0.01021 -2.33357 D42 0.80379 0.00016 -0.00267 -0.00243 -0.00485 0.79894 Item Value Threshold Converged? Maximum Force 0.032936 0.000450 NO RMS Force 0.006693 0.000300 NO Maximum Displacement 0.475806 0.001800 NO RMS Displacement 0.150521 0.001200 NO Predicted change in Energy=-7.207140D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071116 -0.015585 -0.043946 2 6 0 -0.033205 0.061594 1.457209 3 7 0 1.215764 0.011008 2.113934 4 6 0 1.480274 -0.038424 3.478015 5 6 0 0.434108 -0.049262 4.446214 6 6 0 0.659206 -0.108895 5.831268 7 6 0 1.933419 -0.164279 6.314625 8 6 0 3.058086 -0.219440 5.380121 9 6 0 2.769645 -0.163120 3.948590 10 1 0 3.606505 -0.214083 3.263214 11 35 0 3.857932 -2.059362 5.697991 12 1 0 3.886154 0.433036 5.668582 13 1 0 2.145785 -0.185852 7.375956 14 1 0 -0.190323 -0.098758 6.501329 15 1 0 -0.587751 -0.006611 4.090725 16 1 0 2.018008 -0.098115 1.509384 17 8 0 -1.075999 0.115462 2.064166 18 1 0 -0.912519 0.166404 -0.468050 19 1 0 0.779118 0.717854 -0.436656 20 1 0 0.407636 -1.010867 -0.347972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506753 0.000000 3 N 2.442821 1.412009 0.000000 4 C 3.793476 2.526713 1.390369 0.000000 5 C 4.504934 3.027346 2.460518 1.425479 0.000000 6 C 5.905310 4.431804 3.760678 2.493374 1.404492 7 C 6.627345 5.245295 4.265156 2.875332 2.398358 8 C 6.195486 5.002429 3.757025 2.477956 2.790413 9 C 4.821221 3.756787 2.410566 1.378212 2.390675 10 H 4.845171 4.072486 2.662171 2.144261 3.389803 11 Br 7.175433 6.133811 4.910493 3.829587 4.162934 12 H 6.883949 5.764981 4.465939 3.287722 3.693700 13 H 7.706373 6.311957 5.347202 3.957093 3.395863 14 H 6.551022 5.049113 4.608509 3.454701 2.148455 15 H 4.186847 2.692133 2.675945 2.157117 1.082768 16 H 2.491993 2.058082 1.010437 2.041625 3.337080 17 O 2.403576 1.207774 2.294683 2.925267 2.825193 18 H 1.086519 2.119151 3.349684 4.619399 5.099991 19 H 1.092439 2.162699 2.682499 4.048238 4.954788 20 H 1.093739 2.145505 2.785369 4.090767 4.889745 6 7 8 9 10 6 C 0.000000 7 C 1.363936 0.000000 8 C 2.443436 1.463289 0.000000 9 C 2.828669 2.509461 1.461387 0.000000 10 H 3.910568 3.480346 2.186799 1.082900 0.000000 11 Br 3.748857 2.770438 2.031282 2.800090 3.065356 12 H 3.276179 2.141805 1.092992 2.135501 2.506544 13 H 2.145205 1.082584 2.194716 3.483756 4.364533 14 H 1.082027 2.132939 3.438579 3.909223 4.991452 15 H 2.143561 3.365544 3.872979 3.364046 4.280141 16 H 4.530468 4.806441 4.009874 2.553216 2.369113 17 O 4.153593 5.215483 5.310215 4.291579 4.844809 18 H 6.498270 7.362975 7.079243 5.759655 5.872707 19 H 6.323350 6.905821 6.317207 4.895784 4.748859 20 H 6.249788 6.887302 6.360998 4.975762 4.889611 11 12 13 14 15 11 Br 0.000000 12 H 2.492731 0.000000 13 H 3.042541 2.515360 0.000000 14 H 4.569210 4.194512 2.495988 0.000000 15 H 5.153755 4.764320 4.277510 2.444882 0.000000 16 H 4.977574 4.590318 5.868620 5.458593 3.669016 17 O 6.502171 6.141306 6.219791 4.529761 2.088117 18 H 8.107484 7.794653 8.426490 7.011713 4.573602 19 H 7.404453 6.856291 7.982567 7.052822 4.784387 20 H 7.039713 7.098160 7.959955 6.935591 4.658471 16 17 18 19 20 16 H 0.000000 17 O 3.150600 0.000000 18 H 3.545166 2.537998 0.000000 19 H 2.446983 3.171505 1.779528 0.000000 20 H 2.622248 3.047655 1.772906 1.770408 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.437875 -1.333953 -0.101203 2 6 0 3.409045 -0.233965 -0.144069 3 7 0 2.151342 -0.615973 0.371706 4 6 0 0.964608 0.108030 0.396345 5 6 0 0.875853 1.423673 -0.145130 6 6 0 -0.305541 2.183208 -0.148884 7 6 0 -1.451222 1.667223 0.381677 8 6 0 -1.453990 0.299004 0.900505 9 6 0 -0.200729 -0.452166 0.873461 10 1 0 -0.213057 -1.467284 1.250365 11 35 0 -2.704008 -0.690363 -0.358350 12 1 0 -1.981118 0.204015 1.853262 13 1 0 -2.373673 2.232639 0.418821 14 1 0 -0.285944 3.180951 -0.567104 15 1 0 1.770272 1.858306 -0.573494 16 1 0 2.083211 -1.576542 0.677730 17 8 0 3.605016 0.862083 -0.612037 18 1 0 5.400242 -0.917657 -0.385931 19 1 0 4.512302 -1.777155 0.894515 20 1 0 4.173146 -2.125745 -0.807778 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8398971 0.3541127 0.3150819 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 824.2111971610 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 377 RedAO= T EigKep= 1.55D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/147297/Gau-2843649.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999967 0.007793 0.001053 -0.001945 Ang= 0.93 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999861 -0.015993 -0.001787 0.004303 Ang= -1.91 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) = -3014.22945124 A.U. after 14 cycles NFock= 14 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 0.000151879 0.001691607 -0.000024909 2 6 0.000567124 -0.004780171 0.000283874 3 7 0.002804484 -0.000051614 0.001791977 4 6 -0.002641934 -0.005258632 -0.002040431 5 6 -0.003666570 0.001993209 0.003064879 6 6 0.002127342 0.002124178 -0.000943265 7 6 -0.000963654 -0.001058909 0.000305623 8 6 0.002576233 -0.001114953 -0.000894043 9 6 -0.004033389 0.003982983 -0.002285520 10 1 0.001302497 -0.000092230 0.000600315 11 35 0.000459785 -0.000554003 0.000747481 12 1 -0.000488735 0.000270855 -0.000197473 13 1 0.000283803 -0.000340266 -0.000029296 14 1 -0.000126419 -0.000156037 -0.000128005 15 1 0.000553875 -0.000393363 -0.002194132 16 1 0.000346026 0.001476712 0.000028974 17 8 0.000815776 0.002203430 0.001630148 18 1 -0.000091665 0.000086271 -0.000053314 19 1 0.000008479 -0.000058548 -0.000086886 20 1 0.000015061 0.000029481 0.000424004 ------------------------------------------------------------------- Cartesian Forces: Max 0.005258632 RMS 0.001735138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004775191 RMS 0.001167998 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 DE= -3.13D-03 DEPred=-7.21D-04 R= 4.35D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 2.5227D-01 6.7649D-01 Trust test= 4.35D+00 RLast= 2.25D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00695 0.01035 0.01220 0.01353 0.01605 Eigenvalues --- 0.01659 0.01770 0.01789 0.01945 0.01997 Eigenvalues --- 0.02106 0.02123 0.02327 0.04723 0.07223 Eigenvalues --- 0.07516 0.07617 0.12451 0.13111 0.15645 Eigenvalues --- 0.15955 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16002 0.16039 0.17193 0.21207 0.22140 Eigenvalues --- 0.22822 0.23361 0.24662 0.25017 0.31896 Eigenvalues --- 0.34399 0.34445 0.34544 0.34852 0.35144 Eigenvalues --- 0.35200 0.35694 0.35751 0.35942 0.36001 Eigenvalues --- 0.40771 0.43614 0.43726 0.45969 0.46282 Eigenvalues --- 0.46487 0.50990 0.86384 1.01347 RFO step: Lambda=-1.40019627D-03 EMin= 6.95377798D-03 Quartic linear search produced a step of -0.08816. Iteration 1 RMS(Cart)= 0.04050272 RMS(Int)= 0.00119846 Iteration 2 RMS(Cart)= 0.00216368 RMS(Int)= 0.00042908 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00042908 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84735 -0.00034 -0.00024 -0.00016 -0.00039 2.84696 R2 2.05322 0.00012 0.00003 0.00019 0.00022 2.05344 R3 2.06441 -0.00000 -0.00002 0.00005 0.00003 2.06444 R4 2.06687 -0.00014 -0.00002 -0.00027 -0.00030 2.06657 R5 2.66831 -0.00234 -0.00084 -0.00281 -0.00366 2.66465 R6 2.28236 0.00021 0.00016 -0.00034 -0.00018 2.28218 R7 2.62742 -0.00478 -0.00067 -0.00742 -0.00809 2.61932 R8 1.90945 0.00010 -0.00007 0.00034 0.00026 1.90971 R9 2.69376 0.00068 -0.00157 0.00439 0.00288 2.69664 R10 2.60444 -0.00213 0.00094 -0.00576 -0.00479 2.59965 R11 2.65411 -0.00028 -0.00023 -0.00004 -0.00025 2.65386 R12 2.04614 0.00018 0.00062 -0.00084 -0.00021 2.04592 R13 2.57747 0.00055 0.00010 0.00088 0.00095 2.57841 R14 2.04473 0.00002 -0.00000 0.00005 0.00005 2.04479 R15 2.76522 0.00072 0.00008 0.00163 0.00166 2.76687 R16 2.04579 0.00003 -0.00001 0.00010 0.00009 2.04588 R17 2.76162 -0.00013 0.00022 -0.00094 -0.00074 2.76088 R18 3.83857 0.00080 -0.00008 0.00550 0.00542 3.84399 R19 2.06545 -0.00026 0.00003 -0.00069 -0.00066 2.06480 R20 2.04639 0.00063 -0.00054 0.00273 0.00219 2.04857 A1 1.89402 0.00010 0.00018 0.00031 0.00049 1.89451 A2 1.94833 0.00024 -0.00023 0.00192 0.00170 1.95002 A3 1.92288 -0.00065 -0.00008 -0.00350 -0.00358 1.91930 A4 1.91129 -0.00005 0.00009 0.00022 0.00031 1.91160 A5 1.89913 0.00023 0.00004 0.00092 0.00097 1.90009 A6 1.88769 0.00013 -0.00000 0.00011 0.00011 1.88780 A7 1.98264 0.00122 0.00111 0.00277 0.00176 1.98439 A8 2.16849 0.00152 0.00062 0.00508 0.00354 2.17203 A9 2.13125 -0.00268 -0.00166 -0.00340 -0.00716 2.12409 A10 2.24703 -0.00452 -0.00391 -0.00487 -0.00911 2.23792 A11 2.01294 0.00247 0.00208 0.00530 0.00705 2.01999 A12 2.01763 0.00213 0.00192 0.00422 0.00581 2.02343 A13 2.12588 0.00085 -0.00532 0.01751 0.01156 2.13745 A14 2.11318 -0.00233 0.00504 -0.01918 -0.01476 2.09842 A15 2.04205 0.00156 0.00046 0.00544 0.00527 2.04731 A16 2.15617 -0.00194 0.00095 -0.00927 -0.00837 2.14780 A17 2.05932 -0.00133 0.00030 -0.00949 -0.00920 2.05012 A18 2.06769 0.00326 -0.00124 0.01878 0.01753 2.08522 A19 2.09547 0.00071 -0.00066 0.00557 0.00474 2.10021 A20 2.07655 -0.00053 0.00052 -0.00414 -0.00364 2.07291 A21 2.11111 -0.00018 0.00014 -0.00120 -0.00109 2.11002 A22 2.08661 0.00036 -0.00003 0.00237 0.00212 2.08873 A23 2.13116 0.00013 -0.00015 0.00117 0.00105 2.13222 A24 2.06528 -0.00049 0.00019 -0.00326 -0.00304 2.06224 A25 2.06284 -0.00126 0.00070 -0.00624 -0.00574 2.05711 A26 1.80992 0.00004 -0.00004 0.00281 0.00272 1.81264 A27 1.97278 0.00012 -0.00028 -0.00302 -0.00319 1.96959 A28 1.83995 0.00116 -0.00011 0.00957 0.00950 1.84945 A29 1.96606 0.00040 -0.00054 -0.00100 -0.00152 1.96454 A30 1.77328 -0.00022 0.00030 0.00104 0.00133 1.77461 A31 2.12070 0.00063 -0.00122 0.00562 0.00429 2.12499 A32 2.10731 0.00101 -0.00026 0.00685 0.00659 2.11389 A33 2.05515 -0.00163 0.00148 -0.01234 -0.01086 2.04428 D1 -3.00789 0.00072 0.00172 0.06047 0.06232 -2.94557 D2 0.17619 -0.00082 -0.00105 -0.05654 -0.05772 0.11847 D3 -0.89992 0.00088 0.00181 0.06216 0.06410 -0.83582 D4 2.28415 -0.00066 -0.00096 -0.05485 -0.05594 2.22821 D5 1.19773 0.00077 0.00161 0.06122 0.06295 1.26067 D6 -1.90139 -0.00077 -0.00116 -0.05580 -0.05709 -1.95847 D7 -3.05309 -0.00115 -0.00280 -0.07535 -0.07790 -3.13099 D8 -0.03112 -0.00016 -0.00153 -0.02547 -0.02673 -0.05785 D9 0.04704 0.00047 -0.00007 0.03908 0.03873 0.08577 D10 3.06902 0.00146 0.00119 0.08896 0.08989 -3.12427 D11 0.00431 -0.00026 -0.00824 -0.02013 -0.02830 -0.02399 D12 3.07465 0.00119 -0.00339 0.04472 0.04126 3.11591 D13 -3.01740 -0.00127 -0.00951 -0.07018 -0.07962 -3.09701 D14 0.05294 0.00018 -0.00467 -0.00533 -0.01006 0.04288 D15 3.13280 0.00063 0.00081 0.02530 0.02687 -3.12351 D16 -0.01154 0.00083 0.00149 0.03787 0.03987 0.02833 D17 0.05970 -0.00062 -0.00389 -0.03605 -0.03997 0.01973 D18 -3.08464 -0.00041 -0.00322 -0.02348 -0.02697 -3.11161 D19 -3.13882 -0.00032 -0.00067 -0.01362 -0.01360 3.13077 D20 0.01212 -0.00073 -0.00163 -0.02932 -0.03046 -0.01835 D21 -0.06519 0.00104 0.00390 0.04877 0.05275 -0.01244 D22 3.08575 0.00064 0.00294 0.03307 0.03588 3.12164 D23 -0.00332 -0.00023 0.00091 -0.00606 -0.00501 -0.00833 D24 3.12637 0.00021 0.00148 0.01555 0.01703 -3.13978 D25 3.14104 -0.00043 0.00024 -0.01865 -0.01822 3.12281 D26 -0.01245 0.00001 0.00080 0.00297 0.00382 -0.00863 D27 -0.04591 0.00061 0.00203 0.03373 0.03568 -0.01023 D28 3.11406 0.00019 0.00071 0.01570 0.01633 3.13039 D29 3.10782 0.00017 0.00145 0.01170 0.01318 3.12100 D30 -0.01540 -0.00025 0.00013 -0.00633 -0.00617 -0.02157 D31 0.03870 -0.00014 -0.00192 -0.02012 -0.02210 0.01660 D32 -1.98906 -0.00096 -0.00213 -0.03081 -0.03287 -2.02193 D33 2.38855 -0.00077 -0.00233 -0.03229 -0.03457 2.35398 D34 -3.12058 0.00027 -0.00065 -0.00273 -0.00348 -3.12406 D35 1.13485 -0.00055 -0.00086 -0.01342 -0.01426 1.12059 D36 -0.77073 -0.00037 -0.00107 -0.01490 -0.01595 -0.78668 D37 0.01914 -0.00077 -0.00118 -0.02304 -0.02402 -0.00489 D38 -3.13153 -0.00037 -0.00024 -0.00770 -0.00771 -3.13924 D39 2.03069 -0.00057 -0.00092 -0.01604 -0.01694 2.01375 D40 -1.11998 -0.00017 0.00002 -0.00070 -0.00063 -1.12061 D41 -2.33357 -0.00002 -0.00087 -0.01006 -0.01088 -2.34446 D42 0.79894 0.00038 0.00006 0.00528 0.00543 0.80437 Item Value Threshold Converged? Maximum Force 0.004775 0.000450 NO RMS Force 0.001168 0.000300 NO Maximum Displacement 0.160310 0.001800 NO RMS Displacement 0.040609 0.001200 NO Predicted change in Energy=-6.898179D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075797 0.011739 -0.044397 2 6 0 -0.032530 -0.008676 1.458109 3 7 0 1.213857 -0.060174 2.115512 4 6 0 1.463593 -0.101696 3.478283 5 6 0 0.418972 -0.068225 4.449868 6 6 0 0.658668 -0.088350 5.833477 7 6 0 1.935306 -0.151972 6.310800 8 6 0 3.057804 -0.212358 5.372647 9 6 0 2.755814 -0.180153 3.943567 10 1 0 3.595579 -0.227770 3.259677 11 35 0 3.891771 -2.033465 5.727385 12 1 0 3.874156 0.461344 5.643873 13 1 0 2.154600 -0.158803 7.370967 14 1 0 -0.186348 -0.062139 6.508829 15 1 0 -0.600253 -0.035262 4.086227 16 1 0 2.023963 -0.129918 1.515403 17 8 0 -1.068909 0.092874 2.069742 18 1 0 -0.900054 0.251237 -0.458075 19 1 0 0.808017 0.746475 -0.387139 20 1 0 0.383157 -0.972003 -0.410053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506544 0.000000 3 N 2.442448 1.410075 0.000000 4 C 3.787890 2.515579 1.386087 0.000000 5 C 4.508057 3.026222 2.465994 1.427001 0.000000 6 C 5.907551 4.430344 3.759294 2.488980 1.404362 7 C 6.623678 5.238466 4.257859 2.871968 2.401948 8 C 6.187645 4.991519 3.745962 2.478381 2.799238 9 C 4.808656 3.739221 2.394539 1.375675 2.393679 10 H 4.833542 4.056701 2.647603 2.146870 3.396004 11 Br 7.215122 6.142201 4.910268 3.832264 4.189816 12 H 6.854640 5.744888 4.449552 3.289014 3.693831 13 H 7.703124 6.306185 5.339900 3.953953 3.399034 14 H 6.558883 5.053345 4.611054 3.450809 2.146106 15 H 4.185846 2.688870 2.678682 2.152550 1.082655 16 H 2.499678 2.060860 1.010577 2.041496 3.345278 17 O 2.405518 1.207678 2.288348 2.904377 2.811537 18 H 1.086635 2.119414 3.344988 4.605030 5.092130 19 H 1.092454 2.163727 2.660573 4.011316 4.920541 20 H 1.093582 2.142621 2.810688 4.128429 4.943372 6 7 8 9 10 6 C 0.000000 7 C 1.364438 0.000000 8 C 2.446139 1.464165 0.000000 9 C 2.824572 2.505558 1.460994 0.000000 10 H 3.907599 3.474422 2.180386 1.084057 0.000000 11 Br 3.774610 2.776354 2.034151 2.811969 3.072108 12 H 3.267640 2.140113 1.092643 2.133834 2.497374 13 H 2.146311 1.082631 2.193611 3.479796 4.357050 14 H 1.082054 2.132769 3.440640 3.905229 4.988728 15 H 2.154201 3.375116 3.881704 3.362222 4.280801 16 H 4.528964 4.796268 3.994240 2.536555 2.349903 17 O 4.145246 5.203060 5.294536 4.267818 4.824542 18 H 6.490652 7.349798 7.062357 5.738112 5.853362 19 H 6.278160 6.851305 6.257479 4.838137 4.692432 20 H 6.311768 6.946329 6.416418 5.021010 4.933604 11 12 13 14 15 11 Br 0.000000 12 H 2.496268 0.000000 13 H 3.038665 2.514817 0.000000 14 H 4.596503 4.184481 2.496530 0.000000 15 H 5.183098 4.763740 4.288822 2.457853 0.000000 16 H 4.985278 4.562573 5.857092 5.461170 3.674862 17 O 6.519817 6.110979 6.209455 4.528625 2.074191 18 H 8.151158 7.750549 8.413854 7.010374 4.563184 19 H 7.390874 6.771677 7.925971 7.014057 4.754508 20 H 7.148792 7.133833 8.021445 7.001651 4.696926 16 17 18 19 20 16 H 0.000000 17 O 3.150044 0.000000 18 H 3.548207 2.538395 0.000000 19 H 2.422035 3.160112 1.779832 0.000000 20 H 2.666220 3.064611 1.773486 1.770367 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.458374 -1.321023 -0.053218 2 6 0 3.402656 -0.254191 -0.183618 3 7 0 2.142246 -0.639950 0.317249 4 6 0 0.966694 0.094114 0.338793 5 6 0 0.889607 1.431531 -0.152843 6 6 0 -0.289308 2.193874 -0.117814 7 6 0 -1.437777 1.663732 0.393712 8 6 0 -1.440421 0.288402 0.895947 9 6 0 -0.186474 -0.459602 0.844838 10 1 0 -0.202478 -1.477406 1.217661 11 35 0 -2.722334 -0.682637 -0.349667 12 1 0 -1.948926 0.188983 1.857928 13 1 0 -2.360348 2.227970 0.444573 14 1 0 -0.269783 3.201509 -0.511681 15 1 0 1.788548 1.859887 -0.577764 16 1 0 2.075838 -1.590695 0.653315 17 8 0 3.606997 0.862303 -0.596137 18 1 0 5.426114 -0.878333 -0.272949 19 1 0 4.474124 -1.753977 0.949657 20 1 0 4.266786 -2.125454 -0.768835 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8569735 0.3525692 0.3133561 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 823.6930014251 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 377 RedAO= T EigKep= 1.41D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147297/Gau-2843649.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 -0.002238 -0.000392 0.000909 Ang= -0.28 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) = -3014.22968821 A.U. after 12 cycles NFock= 12 Conv=0.45D-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 -0.000648360 -0.003843485 0.000047411 2 6 0.002416083 0.011791663 -0.000382750 3 7 -0.000014110 -0.004318412 -0.000506738 4 6 -0.000398161 0.000679395 -0.000876449 5 6 -0.000917393 -0.000510574 0.000907786 6 6 0.000806195 0.000076085 -0.000486983 7 6 -0.000377539 0.000782288 0.000220825 8 6 0.000502012 -0.001616958 -0.000354222 9 6 0.000077367 0.000374395 0.000049944 10 1 0.000027690 0.000229786 0.000178490 11 35 -0.000105201 0.000594956 0.000120779 12 1 -0.000100093 0.000235709 0.000068035 13 1 -0.000152440 -0.000570440 0.000014399 14 1 -0.000005972 0.000209274 0.000124389 15 1 0.000094070 0.000124689 -0.000565456 16 1 0.000018084 0.000058858 0.000326124 17 8 -0.001189913 -0.004116195 0.001124875 18 1 -0.000073367 -0.000167682 0.000049346 19 1 -0.000032273 -0.000075419 0.000743450 20 1 0.000073321 0.000062064 -0.000803254 ------------------------------------------------------------------- Cartesian Forces: Max 0.011791663 RMS 0.001868829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002130455 RMS 0.000705130 Search for a local minimum. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 3 4 DE= -2.37D-04 DEPred=-6.90D-04 R= 3.44D-01 Trust test= 3.44D-01 RLast= 2.55D-01 DXMaxT set to 2.52D-01 ITU= 0 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00695 0.00883 0.01330 0.01386 0.01613 Eigenvalues --- 0.01663 0.01786 0.01813 0.01948 0.02064 Eigenvalues --- 0.02111 0.02323 0.03394 0.04715 0.07228 Eigenvalues --- 0.07542 0.07586 0.12267 0.13109 0.13397 Eigenvalues --- 0.15985 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16063 0.16375 0.17128 0.19338 0.22130 Eigenvalues --- 0.22735 0.23400 0.24629 0.25127 0.31972 Eigenvalues --- 0.34404 0.34447 0.34551 0.34833 0.35143 Eigenvalues --- 0.35201 0.35694 0.35751 0.35916 0.35996 Eigenvalues --- 0.40554 0.43050 0.43741 0.45922 0.45975 Eigenvalues --- 0.46371 0.50978 0.80026 1.01642 RFO step: Lambda=-6.33004104D-04 EMin= 6.94959115D-03 Quartic linear search produced a step of -0.39555. Iteration 1 RMS(Cart)= 0.01851083 RMS(Int)= 0.00039825 Iteration 2 RMS(Cart)= 0.00076701 RMS(Int)= 0.00018564 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00018564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84696 -0.00014 0.00016 -0.00063 -0.00047 2.84649 R2 2.05344 0.00001 -0.00009 0.00024 0.00015 2.05359 R3 2.06444 -0.00031 -0.00001 -0.00050 -0.00051 2.06393 R4 2.06657 0.00023 0.00012 0.00011 0.00022 2.06679 R5 2.66465 -0.00071 0.00145 -0.00327 -0.00182 2.66283 R6 2.28218 0.00124 0.00007 0.00053 0.00060 2.28278 R7 2.61932 -0.00071 0.00320 -0.00769 -0.00449 2.61484 R8 1.90971 -0.00018 -0.00010 0.00014 0.00003 1.90975 R9 2.69664 0.00028 -0.00114 0.00596 0.00481 2.70145 R10 2.59965 0.00032 0.00190 -0.00595 -0.00406 2.59559 R11 2.65386 -0.00027 0.00010 -0.00021 -0.00012 2.65374 R12 2.04592 0.00011 0.00008 -0.00108 -0.00099 2.04493 R13 2.57841 -0.00034 -0.00038 0.00033 -0.00003 2.57838 R14 2.04479 0.00009 -0.00002 0.00019 0.00017 2.04496 R15 2.76687 0.00028 -0.00065 0.00192 0.00128 2.76815 R16 2.04588 -0.00001 -0.00003 0.00010 0.00007 2.04594 R17 2.76088 0.00009 0.00029 -0.00082 -0.00053 2.76035 R18 3.84399 -0.00056 -0.00214 0.00305 0.00091 3.84490 R19 2.06480 0.00009 0.00026 -0.00060 -0.00034 2.06446 R20 2.04857 -0.00010 -0.00086 0.00278 0.00192 2.05049 A1 1.89451 -0.00009 -0.00019 0.00001 -0.00019 1.89432 A2 1.95002 -0.00123 -0.00067 -0.00308 -0.00375 1.94627 A3 1.91930 0.00137 0.00142 0.00188 0.00329 1.92259 A4 1.91160 0.00043 -0.00012 0.00095 0.00083 1.91243 A5 1.90009 -0.00037 -0.00038 0.00041 0.00003 1.90012 A6 1.88780 -0.00009 -0.00005 -0.00009 -0.00013 1.88767 A7 1.98439 0.00110 -0.00070 0.00488 0.00321 1.98760 A8 2.17203 0.00018 -0.00140 0.00476 0.00237 2.17440 A9 2.12409 -0.00105 0.00283 -0.00527 -0.00340 2.12069 A10 2.23792 -0.00213 0.00360 -0.01117 -0.00757 2.23035 A11 2.01999 0.00133 -0.00279 0.00864 0.00584 2.02583 A12 2.02343 0.00081 -0.00230 0.00536 0.00306 2.02649 A13 2.13745 -0.00091 -0.00457 0.01588 0.01150 2.14894 A14 2.09842 0.00084 0.00584 -0.02016 -0.01413 2.08429 A15 2.04731 0.00007 -0.00208 0.00435 0.00244 2.04976 A16 2.14780 -0.00021 0.00331 -0.01032 -0.00701 2.14079 A17 2.05012 -0.00047 0.00364 -0.01153 -0.00788 2.04224 A18 2.08522 0.00068 -0.00693 0.02178 0.01486 2.10008 A19 2.10021 0.00030 -0.00187 0.00600 0.00415 2.10435 A20 2.07291 -0.00006 0.00144 -0.00422 -0.00279 2.07012 A21 2.11002 -0.00024 0.00043 -0.00197 -0.00155 2.10847 A22 2.08873 0.00003 -0.00084 0.00193 0.00115 2.08988 A23 2.13222 -0.00014 -0.00042 0.00076 0.00034 2.13256 A24 2.06224 0.00011 0.00120 -0.00270 -0.00150 2.06074 A25 2.05711 -0.00011 0.00227 -0.00690 -0.00461 2.05250 A26 1.81264 0.00000 -0.00108 0.00318 0.00211 1.81475 A27 1.96959 -0.00019 0.00126 -0.00412 -0.00288 1.96671 A28 1.84945 0.00035 -0.00376 0.01148 0.00772 1.85717 A29 1.96454 0.00008 0.00060 -0.00092 -0.00034 1.96420 A30 1.77461 -0.00009 -0.00052 0.00064 0.00012 1.77472 A31 2.12499 -0.00009 -0.00170 0.00557 0.00389 2.12887 A32 2.11389 0.00019 -0.00261 0.00731 0.00471 2.11860 A33 2.04428 -0.00011 0.00430 -0.01297 -0.00867 2.03562 D1 -2.94557 -0.00150 -0.02465 -0.03259 -0.05737 -3.00294 D2 0.11847 0.00180 0.02283 0.03043 0.05340 0.17187 D3 -0.83582 -0.00180 -0.02535 -0.03333 -0.05882 -0.89464 D4 2.22821 0.00150 0.02213 0.02969 0.05195 2.28017 D5 1.26067 -0.00180 -0.02490 -0.03419 -0.05922 1.20145 D6 -1.95847 0.00150 0.02258 0.02884 0.05155 -1.90692 D7 -3.13099 0.00153 0.03081 0.01275 0.04332 -3.08766 D8 -0.05785 0.00170 0.01057 0.06547 0.07583 0.01798 D9 0.08577 -0.00172 -0.01532 -0.04882 -0.06392 0.02186 D10 -3.12427 -0.00156 -0.03556 0.00391 -0.03141 3.12750 D11 -0.02399 0.00028 0.01119 0.01069 0.02186 -0.00213 D12 3.11591 0.00019 -0.01632 0.06161 0.04530 -3.12198 D13 -3.09701 0.00009 0.03149 -0.04223 -0.01075 -3.10776 D14 0.04288 0.00000 0.00398 0.00869 0.01269 0.05558 D15 -3.12351 -0.00006 -0.01063 0.02329 0.01260 -3.11091 D16 0.02833 -0.00018 -0.01577 0.03127 0.01548 0.04381 D17 0.01973 0.00003 0.01581 -0.02620 -0.01039 0.00934 D18 -3.11161 -0.00009 0.01067 -0.01822 -0.00752 -3.11913 D19 3.13077 0.00025 0.00538 -0.00582 -0.00047 3.13030 D20 -0.01835 0.00021 0.01205 -0.02008 -0.00805 -0.02640 D21 -0.01244 0.00017 -0.02086 0.04255 0.02166 0.00923 D22 3.12164 0.00013 -0.01419 0.02828 0.01408 3.13571 D23 -0.00833 -0.00015 0.00198 -0.01180 -0.00981 -0.01815 D24 -3.13978 -0.00012 -0.00674 0.01008 0.00336 -3.13642 D25 3.12281 -0.00004 0.00721 -0.02012 -0.01291 3.10990 D26 -0.00863 -0.00001 -0.00151 0.00176 0.00026 -0.00838 D27 -0.01023 0.00007 -0.01411 0.03207 0.01797 0.00774 D28 3.13039 0.00021 -0.00646 0.02100 0.01456 -3.13824 D29 3.12100 0.00005 -0.00521 0.00971 0.00451 3.12550 D30 -0.02157 0.00018 0.00244 -0.00136 0.00109 -0.02048 D31 0.01660 0.00011 0.00874 -0.01553 -0.00679 0.00980 D32 -2.02193 -0.00027 0.01300 -0.02847 -0.01548 -2.03741 D33 2.35398 -0.00009 0.01367 -0.02922 -0.01555 2.33842 D34 -3.12406 -0.00002 0.00138 -0.00491 -0.00352 -3.12757 D35 1.12059 -0.00040 0.00564 -0.01784 -0.01220 1.10839 D36 -0.78668 -0.00022 0.00631 -0.01860 -0.01228 -0.79895 D37 -0.00489 -0.00024 0.00950 -0.02323 -0.01375 -0.01863 D38 -3.13924 -0.00020 0.00305 -0.00959 -0.00656 3.13738 D39 2.01375 -0.00004 0.00670 -0.01484 -0.00814 2.00561 D40 -1.12061 -0.00000 0.00025 -0.00119 -0.00095 -1.12156 D41 -2.34446 0.00008 0.00430 -0.00820 -0.00390 -2.34836 D42 0.80437 0.00012 -0.00215 0.00544 0.00329 0.80766 Item Value Threshold Converged? Maximum Force 0.002130 0.000450 NO RMS Force 0.000705 0.000300 NO Maximum Displacement 0.096419 0.001800 NO RMS Displacement 0.018352 0.001200 NO Predicted change in Energy=-5.071397D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079680 0.004606 -0.044108 2 6 0 -0.023500 0.042347 1.458175 3 7 0 1.218081 -0.052234 2.117816 4 6 0 1.452327 -0.105491 3.480516 5 6 0 0.407054 -0.067056 4.454954 6 6 0 0.657938 -0.085536 5.836538 7 6 0 1.935639 -0.163384 6.308831 8 6 0 3.056362 -0.218441 5.367179 9 6 0 2.744617 -0.173944 3.940811 10 1 0 3.586657 -0.211636 3.257490 11 35 0 3.901137 -2.036550 5.714409 12 1 0 3.869147 0.458820 5.639532 13 1 0 2.158787 -0.182476 7.368079 14 1 0 -0.183566 -0.058910 6.516391 15 1 0 -0.609202 -0.034802 4.084564 16 1 0 2.032890 -0.117632 1.523586 17 8 0 -1.061265 0.110619 2.072693 18 1 0 -0.898661 0.224026 -0.463218 19 1 0 0.807320 0.730294 -0.413954 20 1 0 0.391516 -0.989912 -0.375581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506296 0.000000 3 N 2.443993 1.409111 0.000000 4 C 3.784079 2.507943 1.383712 0.000000 5 C 4.511526 3.029525 2.473903 1.429546 0.000000 6 C 5.909696 4.432919 3.760819 2.486422 1.404300 7 C 6.620623 5.235400 4.253452 2.869897 2.404727 8 C 6.180001 4.983359 3.737012 2.478948 2.806048 9 C 4.797223 3.724611 2.380848 1.373525 2.395823 10 H 4.821431 4.041692 2.633328 2.148575 3.400691 11 Br 7.206273 6.151431 4.906299 3.836136 4.204016 12 H 6.846177 5.727992 4.437545 3.289501 3.696737 13 H 7.700533 6.303957 5.335461 3.951982 3.401204 14 H 6.566086 5.061761 4.616505 3.448892 2.144393 15 H 4.185934 2.692009 2.684653 2.149365 1.082130 16 H 2.507516 2.063640 1.010594 2.041268 3.352435 17 O 2.407040 1.207994 2.285602 2.889085 2.804050 18 H 1.086715 2.119119 3.349425 4.603125 5.096864 19 H 1.092185 2.160648 2.681591 4.035029 4.949973 20 H 1.093700 2.144868 2.789171 4.095974 4.917923 6 7 8 9 10 6 C 0.000000 7 C 1.364420 0.000000 8 C 2.447530 1.464842 0.000000 9 C 2.820608 2.502414 1.460716 0.000000 10 H 3.904457 3.469707 2.175326 1.085071 0.000000 11 Br 3.786781 2.779437 2.034633 2.820015 3.076630 12 H 3.262974 2.138587 1.092464 2.133216 2.490669 13 H 2.146523 1.082666 2.193293 3.476986 4.351620 14 H 1.082145 2.131906 3.441406 3.901423 4.985814 15 H 2.162783 3.382324 3.887825 3.359781 4.280252 16 H 4.526928 4.786452 3.978802 2.520457 2.330119 17 O 4.142543 5.196285 5.283632 4.249186 4.807367 18 H 6.496595 7.351461 7.059143 5.729513 5.843933 19 H 6.305279 6.875144 6.275331 4.851262 4.700154 20 H 6.283255 6.910053 6.377763 4.983385 4.900392 11 12 13 14 15 11 Br 0.000000 12 H 2.496697 0.000000 13 H 3.034468 2.514849 0.000000 14 H 4.608583 4.178685 2.495447 0.000000 15 H 5.196783 4.766256 4.297097 2.468913 0.000000 16 H 4.973488 4.543693 5.846208 5.462987 3.680505 17 O 6.519038 6.095289 6.204494 4.532720 2.067156 18 H 8.143177 7.747946 8.416795 7.021848 4.564328 19 H 7.401618 6.789195 7.951078 7.045167 4.777925 20 H 7.106396 7.097487 7.983700 6.978307 4.669750 16 17 18 19 20 16 H 0.000000 17 O 3.150780 0.000000 18 H 3.557824 2.543648 0.000000 19 H 2.444394 3.171596 1.780198 0.000000 20 H 2.657408 3.052177 1.773664 1.770162 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.447660 -1.336569 -0.069667 2 6 0 3.408584 -0.248595 -0.144238 3 7 0 2.137008 -0.641481 0.318718 4 6 0 0.969978 0.101931 0.324922 5 6 0 0.895821 1.443652 -0.162813 6 6 0 -0.285461 2.201744 -0.118870 7 6 0 -1.435534 1.666040 0.383120 8 6 0 -1.436328 0.291561 0.889647 9 6 0 -0.177429 -0.447786 0.842456 10 1 0 -0.194889 -1.462919 1.225312 11 35 0 -2.723942 -0.686552 -0.345293 12 1 0 -1.940881 0.198270 1.854117 13 1 0 -2.361366 2.225596 0.426669 14 1 0 -0.268899 3.210150 -0.511144 15 1 0 1.798249 1.862398 -0.588583 16 1 0 2.062288 -1.589452 0.660871 17 8 0 3.604887 0.857814 -0.587604 18 1 0 5.416192 -0.906363 -0.310123 19 1 0 4.484336 -1.787939 0.924208 20 1 0 4.221013 -2.124422 -0.793614 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8506150 0.3530274 0.3132109 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 823.5994012078 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 377 RedAO= T EigKep= 1.47D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147297/Gau-2843649.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.000976 -0.000197 0.000425 Ang= 0.12 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3014.22994283 A.U. after 11 cycles NFock= 11 Conv=0.78D-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 -0.000452878 0.001217297 0.000344698 2 6 0.001431440 -0.003600376 -0.000390470 3 7 -0.002859090 -0.001022859 -0.002095816 4 6 0.000824563 0.003543498 0.000050042 5 6 0.002134695 -0.001334518 -0.001550350 6 6 -0.000753198 -0.000816998 -0.000133205 7 6 0.000229786 0.001228525 0.000155347 8 6 -0.001053738 -0.001759857 0.000164465 9 6 0.003639485 -0.001314536 0.002058637 10 1 -0.000988731 0.000428704 -0.000088092 11 35 -0.000368632 0.001014046 -0.000227428 12 1 0.000130485 0.000296612 0.000057546 13 1 -0.000404397 -0.000469655 0.000030305 14 1 0.000061457 0.000328715 0.000240446 15 1 -0.000626843 0.000388581 0.000617809 16 1 -0.000137365 0.000220376 0.000337575 17 8 -0.000931583 0.001434588 0.000432456 18 1 0.000069697 0.000090276 -0.000132643 19 1 0.000054033 0.000075970 -0.000271079 20 1 0.000000812 0.000051613 0.000399758 ------------------------------------------------------------------- Cartesian Forces: Max 0.003639485 RMS 0.001199941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004010775 RMS 0.000761786 Search for a local minimum. Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 3 4 5 DE= -2.55D-04 DEPred=-5.07D-04 R= 5.02D-01 TightC=F SS= 1.41D+00 RLast= 1.96D-01 DXNew= 4.2426D-01 5.8785D-01 Trust test= 5.02D-01 RLast= 1.96D-01 DXMaxT set to 4.24D-01 ITU= 1 0 1 -1 0 Eigenvalues --- 0.00693 0.00749 0.01297 0.01410 0.01609 Eigenvalues --- 0.01670 0.01785 0.01905 0.01999 0.02100 Eigenvalues --- 0.02285 0.02429 0.03839 0.04700 0.07250 Eigenvalues --- 0.07542 0.07549 0.12222 0.13119 0.15010 Eigenvalues --- 0.15996 0.15997 0.15999 0.16000 0.16046 Eigenvalues --- 0.16161 0.16500 0.17122 0.20888 0.22221 Eigenvalues --- 0.22834 0.23701 0.24790 0.25724 0.32107 Eigenvalues --- 0.34411 0.34457 0.34559 0.34819 0.35142 Eigenvalues --- 0.35203 0.35694 0.35750 0.35981 0.36077 Eigenvalues --- 0.40406 0.43065 0.43904 0.45967 0.46286 Eigenvalues --- 0.47876 0.50964 0.75413 1.02108 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-2.84570392D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.73975 0.26025 Iteration 1 RMS(Cart)= 0.00930622 RMS(Int)= 0.00008757 Iteration 2 RMS(Cart)= 0.00012872 RMS(Int)= 0.00007235 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84649 -0.00040 0.00012 -0.00088 -0.00076 2.84573 R2 2.05359 0.00001 -0.00004 0.00002 -0.00002 2.05358 R3 2.06393 0.00018 0.00013 0.00010 0.00023 2.06417 R4 2.06679 -0.00017 -0.00006 -0.00013 -0.00019 2.06660 R5 2.66283 -0.00038 0.00047 -0.00029 0.00019 2.66302 R6 2.28278 0.00110 -0.00016 0.00087 0.00072 2.28350 R7 2.61484 0.00177 0.00117 0.00249 0.00366 2.61850 R8 1.90975 -0.00032 -0.00001 -0.00044 -0.00044 1.90930 R9 2.70145 -0.00098 -0.00125 -0.00108 -0.00232 2.69913 R10 2.59559 0.00246 0.00106 0.00307 0.00414 2.59972 R11 2.65374 -0.00036 0.00003 -0.00050 -0.00047 2.65327 R12 2.04493 0.00039 0.00026 0.00046 0.00072 2.04565 R13 2.57838 -0.00060 0.00001 -0.00085 -0.00085 2.57753 R14 2.04496 0.00011 -0.00004 0.00018 0.00014 2.04510 R15 2.76815 0.00003 -0.00033 -0.00006 -0.00040 2.76775 R16 2.04594 -0.00005 -0.00002 -0.00007 -0.00008 2.04586 R17 2.76035 0.00022 0.00014 0.00054 0.00068 2.76103 R18 3.84490 -0.00110 -0.00024 -0.00499 -0.00523 3.83967 R19 2.06446 0.00030 0.00009 0.00050 0.00059 2.06504 R20 2.05049 -0.00073 -0.00050 -0.00125 -0.00175 2.04874 A1 1.89432 0.00025 0.00005 0.00088 0.00093 1.89525 A2 1.94627 0.00039 0.00098 -0.00029 0.00068 1.94696 A3 1.92259 -0.00064 -0.00086 -0.00062 -0.00148 1.92111 A4 1.91243 -0.00022 -0.00022 -0.00010 -0.00032 1.91211 A5 1.90012 0.00015 -0.00001 0.00022 0.00021 1.90033 A6 1.88767 0.00007 0.00003 -0.00008 -0.00004 1.88763 A7 1.98760 0.00050 -0.00083 0.00083 0.00037 1.98797 A8 2.17440 -0.00038 -0.00062 -0.00184 -0.00208 2.17232 A9 2.12069 -0.00008 0.00088 0.00091 0.00217 2.12287 A10 2.23035 -0.00063 0.00197 0.00019 0.00220 2.23254 A11 2.02583 0.00049 -0.00152 0.00076 -0.00073 2.02510 A12 2.02649 0.00015 -0.00080 -0.00070 -0.00146 2.02503 A13 2.14894 -0.00322 -0.00299 -0.00611 -0.00920 2.13975 A14 2.08429 0.00401 0.00368 0.00844 0.01202 2.09632 A15 2.04976 -0.00078 -0.00064 -0.00197 -0.00264 2.04711 A16 2.14079 0.00122 0.00182 0.00306 0.00491 2.14570 A17 2.04224 0.00021 0.00205 0.00133 0.00337 2.04561 A18 2.10008 -0.00143 -0.00387 -0.00434 -0.00822 2.09185 A19 2.10435 -0.00015 -0.00108 -0.00079 -0.00186 2.10249 A20 2.07012 0.00029 0.00073 0.00131 0.00203 2.07215 A21 2.10847 -0.00014 0.00040 -0.00044 -0.00004 2.10843 A22 2.08988 -0.00017 -0.00030 -0.00092 -0.00123 2.08864 A23 2.13256 -0.00030 -0.00009 -0.00087 -0.00096 2.13159 A24 2.06074 0.00047 0.00039 0.00182 0.00220 2.06294 A25 2.05250 0.00062 0.00120 0.00201 0.00321 2.05572 A26 1.81475 0.00000 -0.00055 0.00071 0.00014 1.81489 A27 1.96671 -0.00029 0.00075 -0.00157 -0.00081 1.96591 A28 1.85717 -0.00018 -0.00201 0.00024 -0.00178 1.85539 A29 1.96420 -0.00026 0.00009 -0.00122 -0.00113 1.96308 A30 1.77472 0.00005 -0.00003 -0.00011 -0.00014 1.77458 A31 2.12887 -0.00074 -0.00101 -0.00139 -0.00238 2.12649 A32 2.11860 -0.00035 -0.00123 -0.00190 -0.00314 2.11546 A33 2.03562 0.00110 0.00226 0.00334 0.00558 2.04120 D1 -3.00294 0.00049 0.01493 -0.00211 0.01283 -2.99011 D2 0.17187 -0.00059 -0.01390 0.00141 -0.01249 0.15938 D3 -0.89464 0.00063 0.01531 -0.00184 0.01348 -0.88116 D4 2.28017 -0.00046 -0.01352 0.00168 -0.01185 2.26832 D5 1.20145 0.00054 0.01541 -0.00254 0.01288 1.21433 D6 -1.90692 -0.00054 -0.01342 0.00098 -0.01244 -1.91937 D7 -3.08766 -0.00067 -0.01127 -0.00340 -0.01466 -3.10232 D8 0.01798 -0.00038 -0.01973 0.00523 -0.01449 0.00349 D9 0.02186 0.00037 0.01663 -0.00685 0.00978 0.03163 D10 3.12750 0.00066 0.00818 0.00178 0.00994 3.13744 D11 -0.00213 0.00062 -0.00569 0.01618 0.01051 0.00838 D12 -3.12198 -0.00011 -0.01179 -0.00372 -0.01552 -3.13750 D13 -3.10776 0.00033 0.00280 0.00752 0.01033 -3.09743 D14 0.05558 -0.00041 -0.00330 -0.01238 -0.01570 0.03988 D15 -3.11091 -0.00055 -0.00328 -0.01431 -0.01747 -3.12838 D16 0.04381 -0.00071 -0.00403 -0.01893 -0.02288 0.02093 D17 0.00934 0.00023 0.00270 0.00535 0.00805 0.01739 D18 -3.11913 0.00007 0.00196 0.00073 0.00264 -3.11649 D19 3.13030 0.00048 0.00012 0.01361 0.01383 -3.13906 D20 -0.02640 0.00062 0.00210 0.01712 0.01929 -0.00711 D21 0.00923 -0.00018 -0.00564 -0.00512 -0.01075 -0.00153 D22 3.13571 -0.00004 -0.00366 -0.00160 -0.00529 3.13042 D23 -0.01815 -0.00007 0.00255 -0.00118 0.00140 -0.01675 D24 -3.13642 -0.00022 -0.00087 -0.00500 -0.00588 3.14089 D25 3.10990 0.00010 0.00336 0.00364 0.00703 3.11693 D26 -0.00838 -0.00005 -0.00007 -0.00018 -0.00024 -0.00862 D27 0.00774 -0.00014 -0.00468 -0.00321 -0.00790 -0.00016 D28 -3.13824 0.00014 -0.00379 0.00511 0.00130 -3.13694 D29 3.12550 0.00002 -0.00117 0.00072 -0.00045 3.12506 D30 -0.02048 0.00030 -0.00028 0.00904 0.00876 -0.01173 D31 0.00980 0.00018 0.00177 0.00331 0.00506 0.01487 D32 -2.03741 0.00006 0.00403 0.00140 0.00543 -2.03198 D33 2.33842 0.00012 0.00405 0.00180 0.00585 2.34428 D34 -3.12757 -0.00008 0.00091 -0.00467 -0.00377 -3.13135 D35 1.10839 -0.00020 0.00318 -0.00658 -0.00340 1.10499 D36 -0.79895 -0.00015 0.00319 -0.00618 -0.00298 -0.80194 D37 -0.01863 -0.00001 0.00358 0.00101 0.00460 -0.01403 D38 3.13738 -0.00013 0.00171 -0.00231 -0.00057 3.13682 D39 2.00561 0.00023 0.00212 0.00324 0.00536 2.01097 D40 -1.12156 0.00010 0.00025 -0.00007 0.00019 -1.12137 D41 -2.34836 0.00007 0.00102 0.00267 0.00368 -2.34468 D42 0.80766 -0.00005 -0.00086 -0.00065 -0.00149 0.80617 Item Value Threshold Converged? Maximum Force 0.004011 0.000450 NO RMS Force 0.000762 0.000300 NO Maximum Displacement 0.024114 0.001800 NO RMS Displacement 0.009291 0.001200 NO Predicted change in Energy=-1.429800D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071814 0.001847 -0.043059 2 6 0 -0.025117 0.031615 1.459418 3 7 0 1.220210 -0.051806 2.113693 4 6 0 1.464747 -0.092731 3.476979 5 6 0 0.417547 -0.062914 4.447840 6 6 0 0.657792 -0.088463 5.830950 7 6 0 1.932595 -0.163817 6.310123 8 6 0 3.057174 -0.218561 5.373391 9 6 0 2.756282 -0.170172 3.944453 10 1 0 3.598952 -0.206983 3.263333 11 35 0 3.895712 -2.036856 5.718555 12 1 0 3.870098 0.456391 5.652229 13 1 0 2.148515 -0.189450 7.370684 14 1 0 -0.187478 -0.062463 6.506256 15 1 0 -0.599195 -0.026112 4.078097 16 1 0 2.031751 -0.118345 1.515531 17 8 0 -1.061111 0.110529 2.076392 18 1 0 -0.907539 0.224833 -0.457878 19 1 0 0.799391 0.727899 -0.412678 20 1 0 0.380821 -0.991736 -0.379610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505895 0.000000 3 N 2.444027 1.409210 0.000000 4 C 3.786803 2.511117 1.385649 0.000000 5 C 4.504653 3.022508 2.468326 1.428316 0.000000 6 C 5.903856 4.426181 3.759742 2.488448 1.404053 7 C 6.622150 5.234517 4.257942 2.872392 2.402842 8 C 6.188610 4.988215 3.745381 2.479523 2.801518 9 C 4.810012 3.735277 2.392742 1.375715 2.394699 10 H 4.839065 4.055233 2.646539 2.147913 3.397816 11 Br 7.209348 6.147497 4.908540 3.835867 4.196283 12 H 6.860749 5.738710 4.449877 3.289218 3.693283 13 H 7.701485 6.302112 5.340099 3.954470 3.399306 14 H 6.554762 5.050326 4.612626 3.450693 2.145491 15 H 4.175520 2.681488 2.677645 2.150730 1.082511 16 H 2.506991 2.063091 1.010359 2.041918 3.347710 17 O 2.405703 1.208374 2.287394 2.895327 2.800050 18 H 1.086706 2.119440 3.349152 4.605615 5.089668 19 H 1.092309 2.160873 2.677233 4.030579 4.939214 20 H 1.093599 2.143375 2.793671 4.105653 4.916130 6 7 8 9 10 6 C 0.000000 7 C 1.363968 0.000000 8 C 2.446083 1.464630 0.000000 9 C 2.822978 2.504974 1.461075 0.000000 10 H 3.906037 3.472972 2.178532 1.084146 0.000000 11 Br 3.780608 2.777059 2.031866 2.816069 3.076461 12 H 3.263084 2.138083 1.092775 2.132994 2.494074 13 H 2.145515 1.082622 2.194468 3.479772 4.355962 14 H 1.082218 2.131537 3.440279 3.903865 4.987433 15 H 2.157869 3.377997 3.883795 3.361226 4.280304 16 H 4.528962 4.795833 3.993072 2.535211 2.349210 17 O 4.134118 5.192496 5.285714 4.259218 4.819319 18 H 6.488279 7.350051 7.065355 5.741092 5.860234 19 H 6.298364 6.875708 6.282672 4.860098 4.714298 20 H 6.282011 6.917078 6.392001 5.001530 4.923743 11 12 13 14 15 11 Br 0.000000 12 H 2.494261 0.000000 13 H 3.032348 2.516753 0.000000 14 H 4.603384 4.178815 2.494038 0.000000 15 H 5.190220 4.762907 4.291587 2.463085 0.000000 16 H 4.982012 4.563125 5.856749 5.462183 3.673844 17 O 6.515114 6.101069 6.198485 4.518502 2.058849 18 H 8.144616 7.759693 8.414124 7.007153 4.553363 19 H 7.404262 6.803385 7.952509 7.033509 4.763575 20 H 7.115781 7.117247 7.989710 6.971489 4.665192 16 17 18 19 20 16 H 0.000000 17 O 3.151626 0.000000 18 H 3.556900 2.541491 0.000000 19 H 2.439842 3.168294 1.780093 0.000000 20 H 2.660816 3.053867 1.773708 1.770153 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.452717 -1.328733 -0.074475 2 6 0 3.406389 -0.248643 -0.153995 3 7 0 2.140030 -0.644366 0.320990 4 6 0 0.969079 0.096204 0.342304 5 6 0 0.895033 1.433215 -0.154693 6 6 0 -0.283643 2.195484 -0.122546 7 6 0 -1.435853 1.666392 0.380326 8 6 0 -1.441252 0.293169 0.889611 9 6 0 -0.185231 -0.452286 0.851536 10 1 0 -0.203496 -1.465794 1.236038 11 35 0 -2.722582 -0.684424 -0.347718 12 1 0 -1.951309 0.203429 1.851871 13 1 0 -2.360657 2.228223 0.414273 14 1 0 -0.262550 3.202802 -0.517591 15 1 0 1.798183 1.854972 -0.576913 16 1 0 2.070787 -1.593130 0.661398 17 8 0 3.601763 0.862078 -0.587928 18 1 0 5.419290 -0.892912 -0.312646 19 1 0 4.489750 -1.779092 0.919982 20 1 0 4.232618 -2.118512 -0.798192 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8545009 0.3529088 0.3134140 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 823.7688228804 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 377 RedAO= T EigKep= 1.44D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147297/Gau-2843649.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000350 0.000132 -0.000117 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) = -3014.23010399 A.U. after 11 cycles NFock= 11 Conv=0.45D-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 -0.000162672 0.000014821 0.000182769 2 6 0.000798579 0.000180216 -0.000117593 3 7 -0.000814964 -0.001072310 -0.000404660 4 6 0.000305231 0.000766662 0.000001625 5 6 0.000391550 -0.000304647 -0.000252827 6 6 -0.000190040 -0.000055306 -0.000068658 7 6 0.000007012 0.000428892 0.000017320 8 6 -0.000108265 -0.001014671 0.000081123 9 6 0.000503854 -0.000042754 0.000250834 10 1 -0.000182590 0.000158369 -0.000032801 11 35 -0.000038506 0.000368530 -0.000073582 12 1 -0.000009622 0.000268378 -0.000011316 13 1 -0.000086566 -0.000228929 -0.000002820 14 1 0.000006373 0.000122405 0.000049512 15 1 -0.000142478 0.000045132 0.000070062 16 1 0.000022776 0.000197202 0.000087457 17 8 -0.000388201 0.000138587 0.000242403 18 1 0.000028633 0.000009346 0.000008604 19 1 0.000028076 0.000011618 -0.000048378 20 1 0.000031820 0.000008461 0.000020925 ------------------------------------------------------------------- Cartesian Forces: Max 0.001072310 RMS 0.000315386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000715379 RMS 0.000166776 Search for a local minimum. Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 3 4 5 6 DE= -1.61D-04 DEPred=-1.43D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 6.94D-02 DXNew= 7.1352D-01 2.0826D-01 Trust test= 1.13D+00 RLast= 6.94D-02 DXMaxT set to 4.24D-01 ITU= 1 1 0 1 -1 0 Eigenvalues --- 0.00617 0.00698 0.01180 0.01394 0.01608 Eigenvalues --- 0.01668 0.01786 0.01907 0.02001 0.02102 Eigenvalues --- 0.02303 0.02429 0.03855 0.04670 0.07251 Eigenvalues --- 0.07524 0.07543 0.12258 0.13053 0.14539 Eigenvalues --- 0.15982 0.15998 0.15998 0.16000 0.16026 Eigenvalues --- 0.16124 0.16481 0.17154 0.20320 0.22213 Eigenvalues --- 0.22811 0.23641 0.24817 0.25524 0.32066 Eigenvalues --- 0.34410 0.34433 0.34557 0.34844 0.35140 Eigenvalues --- 0.35205 0.35694 0.35750 0.35991 0.36060 Eigenvalues --- 0.40452 0.43394 0.43915 0.45972 0.46137 Eigenvalues --- 0.47290 0.50957 0.80593 1.02719 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-4.99152718D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.32243 -0.27587 -0.04657 Iteration 1 RMS(Cart)= 0.01531775 RMS(Int)= 0.00015671 Iteration 2 RMS(Cart)= 0.00022502 RMS(Int)= 0.00002722 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84573 -0.00017 -0.00027 -0.00054 -0.00081 2.84492 R2 2.05358 -0.00003 0.00000 -0.00010 -0.00010 2.05348 R3 2.06417 0.00004 0.00005 0.00012 0.00017 2.06434 R4 2.06660 -0.00000 -0.00005 0.00001 -0.00004 2.06657 R5 2.66302 -0.00041 -0.00002 -0.00104 -0.00106 2.66196 R6 2.28350 0.00047 0.00026 0.00048 0.00074 2.28424 R7 2.61850 0.00009 0.00097 -0.00052 0.00045 2.61895 R8 1.90930 -0.00005 -0.00014 -0.00001 -0.00015 1.90915 R9 2.69913 -0.00021 -0.00053 0.00136 0.00084 2.69996 R10 2.59972 0.00023 0.00114 -0.00120 -0.00005 2.59967 R11 2.65327 -0.00014 -0.00016 -0.00026 -0.00041 2.65286 R12 2.04565 0.00011 0.00019 -0.00018 0.00000 2.04565 R13 2.57753 -0.00007 -0.00028 -0.00012 -0.00041 2.57712 R14 2.04510 0.00003 0.00005 0.00011 0.00016 2.04526 R15 2.76775 0.00009 -0.00007 0.00059 0.00051 2.76826 R16 2.04586 -0.00001 -0.00002 -0.00002 -0.00005 2.04581 R17 2.76103 0.00005 0.00019 -0.00006 0.00013 2.76116 R18 3.83967 -0.00036 -0.00164 -0.00276 -0.00440 3.83527 R19 2.06504 0.00016 0.00017 0.00046 0.00063 2.06568 R20 2.04874 -0.00013 -0.00047 0.00042 -0.00006 2.04868 A1 1.89525 0.00001 0.00029 -0.00011 0.00018 1.89543 A2 1.94696 0.00005 0.00005 0.00034 0.00039 1.94734 A3 1.92111 -0.00004 -0.00032 -0.00011 -0.00043 1.92068 A4 1.91211 -0.00002 -0.00006 -0.00008 -0.00015 1.91197 A5 1.90033 0.00002 0.00007 0.00028 0.00035 1.90068 A6 1.88763 -0.00002 -0.00002 -0.00032 -0.00033 1.88729 A7 1.98797 0.00013 0.00027 0.00049 0.00068 1.98865 A8 2.17232 -0.00006 -0.00056 0.00020 -0.00044 2.17188 A9 2.12287 -0.00007 0.00054 -0.00070 -0.00023 2.12263 A10 2.23254 -0.00026 0.00036 -0.00162 -0.00138 2.23116 A11 2.02510 0.00021 0.00004 0.00192 0.00185 2.02695 A12 2.02503 0.00006 -0.00033 0.00045 0.00001 2.02504 A13 2.13975 -0.00070 -0.00243 0.00189 -0.00060 2.13915 A14 2.09632 0.00072 0.00322 -0.00248 0.00068 2.09700 A15 2.04711 -0.00002 -0.00074 0.00058 -0.00019 2.04692 A16 2.14570 0.00020 0.00126 -0.00125 0.00001 2.14571 A17 2.04561 0.00002 0.00072 -0.00125 -0.00054 2.04507 A18 2.09185 -0.00022 -0.00196 0.00250 0.00053 2.09239 A19 2.10249 -0.00008 -0.00041 0.00053 0.00012 2.10261 A20 2.07215 0.00008 0.00052 -0.00032 0.00020 2.07235 A21 2.10843 0.00000 -0.00008 -0.00023 -0.00032 2.10811 A22 2.08864 -0.00000 -0.00034 0.00039 0.00004 2.08868 A23 2.13159 -0.00007 -0.00030 -0.00041 -0.00071 2.13088 A24 2.06294 0.00008 0.00064 0.00001 0.00064 2.06358 A25 2.05572 0.00006 0.00082 -0.00091 -0.00009 2.05563 A26 1.81489 0.00016 0.00014 0.00277 0.00290 1.81779 A27 1.96591 -0.00011 -0.00039 -0.00211 -0.00250 1.96340 A28 1.85539 -0.00002 -0.00022 0.00248 0.00226 1.85765 A29 1.96308 -0.00007 -0.00038 -0.00145 -0.00183 1.96124 A30 1.77458 -0.00000 -0.00004 0.00032 0.00028 1.77486 A31 2.12649 -0.00017 -0.00059 0.00061 0.00003 2.12652 A32 2.11546 -0.00007 -0.00079 0.00041 -0.00039 2.11507 A33 2.04120 0.00023 0.00140 -0.00100 0.00039 2.04158 D1 -2.99011 0.00002 0.00147 -0.00194 -0.00048 -2.99059 D2 0.15938 -0.00003 -0.00154 -0.00032 -0.00186 0.15752 D3 -0.88116 0.00003 0.00161 -0.00190 -0.00030 -0.88147 D4 2.26832 -0.00001 -0.00140 -0.00028 -0.00168 2.26664 D5 1.21433 0.00001 0.00140 -0.00215 -0.00076 1.21357 D6 -1.91937 -0.00004 -0.00161 -0.00053 -0.00214 -1.92151 D7 -3.10232 -0.00012 -0.00271 -0.00633 -0.00906 -3.11138 D8 0.00349 0.00017 -0.00114 0.02013 0.01899 0.02248 D9 0.03163 -0.00008 0.00018 -0.00790 -0.00772 0.02391 D10 3.13744 0.00021 0.00174 0.01856 0.02032 -3.12542 D11 0.00838 0.00036 0.00441 0.03884 0.04325 0.05163 D12 -3.13750 0.00027 -0.00290 0.03389 0.03098 -3.10652 D13 -3.09743 0.00007 0.00283 0.01236 0.01520 -3.08223 D14 0.03988 -0.00002 -0.00447 0.00740 0.00293 0.04281 D15 -3.12838 -0.00006 -0.00505 -0.00232 -0.00732 -3.13570 D16 0.02093 -0.00010 -0.00666 -0.00270 -0.00932 0.01161 D17 0.01739 0.00002 0.00211 0.00251 0.00462 0.02200 D18 -3.11649 -0.00002 0.00050 0.00213 0.00261 -3.11388 D19 -3.13906 0.00013 0.00444 0.00472 0.00920 -3.12986 D20 -0.00711 0.00018 0.00585 0.00801 0.01389 0.00679 D21 -0.00153 0.00005 -0.00246 0.00002 -0.00244 -0.00396 D22 3.13042 0.00009 -0.00105 0.00332 0.00226 3.13268 D23 -0.01675 -0.00005 -0.00001 -0.00425 -0.00424 -0.02099 D24 3.14089 -0.00007 -0.00174 -0.00258 -0.00432 3.13657 D25 3.11693 -0.00001 0.00167 -0.00387 -0.00219 3.11474 D26 -0.00862 -0.00003 -0.00007 -0.00221 -0.00227 -0.01089 D27 -0.00016 0.00001 -0.00171 0.00327 0.00155 0.00139 D28 -3.13694 0.00006 0.00110 0.00589 0.00698 -3.12996 D29 3.12506 0.00003 0.00007 0.00157 0.00164 3.12669 D30 -0.01173 0.00009 0.00287 0.00419 0.00706 -0.00467 D31 0.01487 0.00006 0.00132 -0.00083 0.00049 0.01535 D32 -2.03198 -0.00006 0.00103 -0.00545 -0.00442 -2.03640 D33 2.34428 -0.00010 0.00116 -0.00642 -0.00525 2.33903 D34 -3.13135 0.00000 -0.00138 -0.00334 -0.00473 -3.13608 D35 1.10499 -0.00012 -0.00167 -0.00797 -0.00964 1.09535 D36 -0.80194 -0.00015 -0.00153 -0.00894 -0.01047 -0.81240 D37 -0.01403 -0.00009 0.00084 -0.00083 0.00002 -0.01401 D38 3.13682 -0.00013 -0.00049 -0.00400 -0.00448 3.13234 D39 2.01097 0.00013 0.00135 0.00397 0.00533 2.01630 D40 -1.12137 0.00009 0.00002 0.00080 0.00082 -1.12054 D41 -2.34468 0.00009 0.00100 0.00504 0.00604 -2.33863 D42 0.80617 0.00005 -0.00033 0.00187 0.00154 0.80771 Item Value Threshold Converged? Maximum Force 0.000715 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.080449 0.001800 NO RMS Displacement 0.015308 0.001200 NO Predicted change in Energy=-2.504968D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069883 0.002300 -0.042329 2 6 0 -0.022607 0.043333 1.459736 3 7 0 1.220900 -0.067131 2.112252 4 6 0 1.465717 -0.095975 3.476039 5 6 0 0.417102 -0.073927 4.446231 6 6 0 0.656250 -0.095912 5.829371 7 6 0 1.930699 -0.164935 6.309825 8 6 0 3.056751 -0.214641 5.374157 9 6 0 2.757074 -0.167621 3.944846 10 1 0 3.600535 -0.196302 3.264363 11 35 0 3.911891 -2.021977 5.722430 12 1 0 3.862691 0.469174 5.652981 13 1 0 2.144634 -0.194050 7.370673 14 1 0 -0.189622 -0.072215 6.504147 15 1 0 -0.599333 -0.044200 4.075006 16 1 0 2.032138 -0.140362 1.514594 17 8 0 -1.055296 0.153101 2.078299 18 1 0 -0.904620 0.246663 -0.456392 19 1 0 0.814181 0.707955 -0.418372 20 1 0 0.353990 -1.000572 -0.373157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505469 0.000000 3 N 2.443743 1.408648 0.000000 4 C 3.786413 2.509979 1.385887 0.000000 5 C 4.502615 3.020968 2.468521 1.428759 0.000000 6 C 5.901723 4.424245 3.759871 2.488656 1.403834 7 C 6.621214 5.232796 4.258287 2.872509 2.402549 8 C 6.189246 4.987152 3.745949 2.479581 2.801534 9 C 4.811178 3.734555 2.393393 1.375687 2.394918 10 H 4.841400 4.054782 2.647019 2.147631 3.397945 11 Br 7.217422 6.157625 4.908793 3.839209 4.199659 12 H 6.858566 5.732381 4.450107 3.286937 3.690974 13 H 7.700373 6.300196 5.340449 3.954583 3.398700 14 H 6.552041 5.048498 4.612845 3.451108 2.145492 15 H 4.171625 2.679536 2.676971 2.150784 1.082512 16 H 2.508946 2.063669 1.010280 2.042075 3.347723 17 O 2.405375 1.208766 2.287077 2.893306 2.797606 18 H 1.086655 2.119159 3.348766 4.604336 5.087774 19 H 1.092399 2.160839 2.677729 4.029546 4.943013 20 H 1.093580 2.142675 2.792866 4.107376 4.908070 6 7 8 9 10 6 C 0.000000 7 C 1.363753 0.000000 8 C 2.446164 1.464902 0.000000 9 C 2.823125 2.505200 1.461146 0.000000 10 H 3.906169 3.473352 2.178822 1.084115 0.000000 11 Br 3.784225 2.778266 2.029538 2.816389 3.077682 12 H 3.260629 2.136851 1.093109 2.132047 2.493407 13 H 2.144885 1.082596 2.195098 3.480240 4.356769 14 H 1.082305 2.131225 3.440363 3.904118 4.987673 15 H 2.157999 3.377878 3.883786 3.361196 4.280089 16 H 4.529055 4.796367 3.993942 2.536217 2.350465 17 O 4.130610 5.188751 5.282693 4.256880 4.817218 18 H 6.485714 7.347799 7.064033 5.740255 5.859749 19 H 6.301225 6.875841 6.279625 4.855835 4.705740 20 H 6.275438 6.917120 6.399548 5.011364 4.941503 11 12 13 14 15 11 Br 0.000000 12 H 2.492605 0.000000 13 H 3.030053 2.518343 0.000000 14 H 4.608152 4.175982 2.492882 0.000000 15 H 5.193915 4.760590 4.291065 2.463610 0.000000 16 H 4.977934 4.566038 5.857405 5.462279 3.672818 17 O 6.533269 6.088091 6.194296 4.515340 2.057588 18 H 8.156185 7.752497 8.411607 7.004428 4.550974 19 H 7.399850 6.797923 7.953172 7.038292 4.770137 20 H 7.131487 7.126393 7.988979 6.960939 4.648615 16 17 18 19 20 16 H 0.000000 17 O 3.152163 0.000000 18 H 3.557967 2.540888 0.000000 19 H 2.437092 3.167992 1.780032 0.000000 20 H 2.668285 3.053961 1.773873 1.769996 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.454149 -1.332154 -0.082990 2 6 0 3.410167 -0.249381 -0.147340 3 7 0 2.137435 -0.655164 0.299628 4 6 0 0.970335 0.091445 0.333335 5 6 0 0.897892 1.428231 -0.165770 6 6 0 -0.278137 2.193984 -0.129326 7 6 0 -1.430646 1.667782 0.375309 8 6 0 -1.438812 0.294076 0.884037 9 6 0 -0.184606 -0.454454 0.843848 10 1 0 -0.203387 -1.466639 1.231707 11 35 0 -2.729212 -0.681340 -0.341710 12 1 0 -1.943444 0.208794 1.849936 13 1 0 -2.354718 2.230934 0.406379 14 1 0 -0.255070 3.202086 -0.522493 15 1 0 1.801060 1.846732 -0.591184 16 1 0 2.064394 -1.607122 0.629940 17 8 0 3.613128 0.872987 -0.547606 18 1 0 5.424141 -0.891531 -0.296964 19 1 0 4.478094 -1.809176 0.899463 20 1 0 4.242232 -2.102092 -0.830119 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8643573 0.3522760 0.3125714 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 823.6666782838 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 377 RedAO= T EigKep= 1.49D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147297/Gau-2843649.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000972 -0.000041 0.000522 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) = -3014.23015086 A.U. after 12 cycles NFock= 12 Conv=0.46D-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 -0.000073790 -0.000101006 0.000006560 2 6 0.000381151 0.000606933 0.000031633 3 7 -0.000671933 -0.000639713 0.000030290 4 6 0.000085098 -0.000110805 0.000226788 5 6 0.000577909 -0.000206106 -0.000705129 6 6 -0.000359290 0.000344764 0.000105565 7 6 0.000103503 0.000039438 -0.000092293 8 6 -0.000167844 -0.000569508 0.000251368 9 6 0.000375443 0.000493662 0.000119962 10 1 -0.000139530 -0.000040769 -0.000008931 11 35 0.000085290 0.000033376 -0.000036829 12 1 -0.000056943 0.000225466 -0.000070937 13 1 0.000020420 -0.000046487 0.000002262 14 1 0.000018602 -0.000023346 -0.000007672 15 1 -0.000141287 -0.000072767 0.000156181 16 1 -0.000009366 0.000055699 -0.000029657 17 8 -0.000056079 0.000006920 0.000052888 18 1 0.000002201 0.000005654 0.000000266 19 1 0.000001765 -0.000007201 -0.000006350 20 1 0.000024679 0.000005797 -0.000025964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000705129 RMS 0.000244472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000563772 RMS 0.000136751 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 3 4 5 6 7 DE= -4.69D-05 DEPred=-2.50D-05 R= 1.87D+00 TightC=F SS= 1.41D+00 RLast= 7.09D-02 DXNew= 7.1352D-01 2.1257D-01 Trust test= 1.87D+00 RLast= 7.09D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 0 1 -1 0 Eigenvalues --- 0.00084 0.00696 0.00879 0.01383 0.01608 Eigenvalues --- 0.01675 0.01787 0.01905 0.01999 0.02112 Eigenvalues --- 0.02302 0.03661 0.04513 0.04793 0.07259 Eigenvalues --- 0.07513 0.07559 0.12226 0.13363 0.14421 Eigenvalues --- 0.15996 0.15999 0.16000 0.16022 0.16102 Eigenvalues --- 0.16382 0.16987 0.17205 0.19674 0.22247 Eigenvalues --- 0.22794 0.23798 0.24869 0.25742 0.32500 Eigenvalues --- 0.34416 0.34430 0.34574 0.34824 0.35150 Eigenvalues --- 0.35209 0.35697 0.35773 0.35992 0.36037 Eigenvalues --- 0.41355 0.43420 0.44522 0.45935 0.46341 Eigenvalues --- 0.47910 0.51276 0.75351 1.03885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-3.34188082D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -0.48071 -1.18137 -0.33792 Iteration 1 RMS(Cart)= 0.06336603 RMS(Int)= 0.00267049 Iteration 2 RMS(Cart)= 0.00386671 RMS(Int)= 0.00039924 Iteration 3 RMS(Cart)= 0.00001278 RMS(Int)= 0.00039921 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84492 0.00003 -0.00292 -0.00028 -0.00320 2.84172 R2 2.05348 -0.00000 -0.00017 -0.00016 -0.00033 2.05315 R3 2.06434 -0.00000 0.00053 0.00011 0.00063 2.06497 R4 2.06657 0.00001 -0.00029 0.00011 -0.00017 2.06639 R5 2.66196 -0.00023 -0.00246 -0.00168 -0.00413 2.65782 R6 2.28424 0.00008 0.00277 0.00021 0.00299 2.28723 R7 2.61895 0.00001 0.00494 -0.00315 0.00180 2.62074 R8 1.90915 0.00001 -0.00096 0.00035 -0.00061 1.90854 R9 2.69996 -0.00048 -0.00023 0.00418 0.00398 2.70394 R10 2.59967 0.00015 0.00481 -0.00526 -0.00039 2.59928 R11 2.65286 0.00002 -0.00158 0.00001 -0.00160 2.65127 R12 2.04565 0.00008 0.00076 -0.00097 -0.00021 2.04544 R13 2.57712 0.00010 -0.00212 0.00044 -0.00175 2.57537 R14 2.04526 -0.00002 0.00060 0.00007 0.00066 2.04592 R15 2.76826 -0.00004 0.00085 0.00122 0.00204 2.77030 R16 2.04581 0.00001 -0.00020 0.00003 -0.00017 2.04564 R17 2.76116 0.00006 0.00112 -0.00061 0.00054 2.76170 R18 3.83527 -0.00000 -0.01643 -0.00082 -0.01725 3.81802 R19 2.06568 0.00008 0.00204 0.00040 0.00244 2.06811 R20 2.04868 -0.00010 -0.00212 0.00206 -0.00006 2.04862 A1 1.89543 -0.00000 0.00170 -0.00083 0.00087 1.89629 A2 1.94734 -0.00000 0.00054 0.00079 0.00134 1.94868 A3 1.92068 0.00004 -0.00199 0.00022 -0.00178 1.91891 A4 1.91197 -0.00000 -0.00050 -0.00009 -0.00059 1.91138 A5 1.90068 -0.00000 0.00103 0.00042 0.00145 1.90213 A6 1.88729 -0.00003 -0.00078 -0.00050 -0.00128 1.88601 A7 1.98865 0.00009 0.00301 0.00040 0.00293 1.99159 A8 2.17188 -0.00002 -0.00325 0.00192 -0.00180 2.17008 A9 2.12263 -0.00006 0.00169 -0.00232 -0.00111 2.12152 A10 2.23116 -0.00001 -0.00198 -0.00390 -0.00792 2.22324 A11 2.02695 -0.00002 0.00456 0.00297 0.00546 2.03242 A12 2.02504 0.00004 -0.00117 0.00121 -0.00199 2.02305 A13 2.13915 -0.00056 -0.01128 0.01051 -0.00143 2.13772 A14 2.09700 0.00051 0.01485 -0.01331 0.00084 2.09783 A15 2.04692 0.00005 -0.00357 0.00290 -0.00104 2.04588 A16 2.14571 0.00016 0.00511 -0.00570 -0.00051 2.14520 A17 2.04507 0.00012 0.00138 -0.00412 -0.00280 2.04227 A18 2.09239 -0.00028 -0.00641 0.00980 0.00333 2.09571 A19 2.10261 -0.00013 -0.00119 0.00212 0.00093 2.10355 A20 2.07235 0.00007 0.00254 -0.00198 0.00055 2.07290 A21 2.10811 0.00006 -0.00123 -0.00026 -0.00150 2.10661 A22 2.08868 0.00001 -0.00141 0.00166 0.00013 2.08881 A23 2.13088 0.00002 -0.00277 0.00001 -0.00287 2.12801 A24 2.06358 -0.00003 0.00411 -0.00165 0.00235 2.06593 A25 2.05563 0.00001 0.00315 -0.00389 -0.00076 2.05487 A26 1.81779 0.00017 0.00673 0.00483 0.01146 1.82925 A27 1.96340 -0.00005 -0.00720 -0.00290 -0.01019 1.95321 A28 1.85765 -0.00003 0.00442 0.00530 0.00962 1.86728 A29 1.96124 -0.00009 -0.00549 -0.00177 -0.00739 1.95385 A30 1.77486 0.00002 0.00039 0.00063 0.00110 1.77596 A31 2.12652 -0.00011 -0.00225 0.00283 0.00072 2.12723 A32 2.11507 -0.00004 -0.00396 0.00279 -0.00133 2.11375 A33 2.04158 0.00015 0.00633 -0.00561 0.00056 2.04214 D1 -2.99059 -0.00002 -0.00085 -0.00221 -0.00308 -2.99367 D2 0.15752 0.00003 -0.00465 -0.00168 -0.00631 0.15121 D3 -0.88147 -0.00003 -0.00001 -0.00237 -0.00240 -0.88386 D4 2.26664 0.00002 -0.00381 -0.00184 -0.00562 2.26102 D5 1.21357 -0.00004 -0.00196 -0.00234 -0.00432 1.20925 D6 -1.92151 0.00001 -0.00576 -0.00181 -0.00755 -1.92905 D7 -3.11138 -0.00005 -0.02574 -0.00968 -0.03555 3.13626 D8 0.02248 0.00021 0.04159 0.03685 0.07849 0.10097 D9 0.02391 -0.00010 -0.02219 -0.01018 -0.03243 -0.00852 D10 -3.12542 0.00016 0.04513 0.03635 0.08161 -3.04381 D11 0.05163 0.00034 0.10985 0.06883 0.17854 0.23017 D12 -3.10652 0.00045 0.05368 0.07622 0.12970 -2.97682 D13 -3.08223 0.00008 0.04246 0.02233 0.06500 -3.01723 D14 0.04281 0.00019 -0.01371 0.02972 0.01616 0.05896 D15 -3.13570 0.00013 -0.03692 0.00899 -0.02761 3.11988 D16 0.01161 0.00010 -0.04817 0.01176 -0.03615 -0.02454 D17 0.02200 0.00001 0.01794 0.00195 0.01985 0.04185 D18 -3.11388 -0.00001 0.00669 0.00473 0.01130 -3.10257 D19 -3.12986 -0.00002 0.03926 -0.00264 0.03692 -3.09294 D20 0.00679 -0.00004 0.05438 -0.00023 0.05435 0.06113 D21 -0.00396 0.00008 -0.01389 0.00445 -0.00942 -0.01338 D22 3.13268 0.00006 0.00123 0.00685 0.00801 3.14069 D23 -0.02099 -0.00008 -0.00968 -0.00937 -0.01901 -0.04000 D24 3.13657 -0.00002 -0.01643 -0.00126 -0.01771 3.11885 D25 3.11474 -0.00005 0.00193 -0.01227 -0.01023 3.10450 D26 -0.01089 0.00001 -0.00482 -0.00415 -0.00894 -0.01982 D27 0.00139 0.00005 -0.00282 0.00991 0.00707 0.00847 D28 -3.12996 0.00003 0.02085 0.00805 0.02881 -3.10115 D29 3.12669 -0.00002 0.00411 0.00162 0.00577 3.13246 D30 -0.00467 -0.00004 0.02779 -0.00025 0.02751 0.02284 D31 0.01535 0.00004 0.00637 -0.00362 0.00272 0.01807 D32 -2.03640 -0.00005 -0.00581 -0.01163 -0.01747 -2.05386 D33 2.33903 -0.00014 -0.00686 -0.01371 -0.02048 2.31855 D34 -3.13608 0.00006 -0.01639 -0.00182 -0.01828 3.12882 D35 1.09535 -0.00003 -0.02857 -0.00983 -0.03846 1.05689 D36 -0.81240 -0.00012 -0.02961 -0.01190 -0.04148 -0.85389 D37 -0.01401 -0.00011 0.00240 -0.00373 -0.00127 -0.01528 D38 3.13234 -0.00009 -0.01203 -0.00607 -0.01802 3.11432 D39 2.01630 0.00009 0.01604 0.00402 0.02010 2.03640 D40 -1.12054 0.00011 0.00161 0.00168 0.00336 -1.11719 D41 -2.33863 0.00005 0.01636 0.00684 0.02316 -2.31547 D42 0.80771 0.00007 0.00193 0.00451 0.00642 0.81413 Item Value Threshold Converged? Maximum Force 0.000564 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.329525 0.001800 NO RMS Displacement 0.063303 0.001200 NO Predicted change in Energy=-9.933882D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065338 0.005235 -0.040580 2 6 0 -0.009156 0.092048 1.458836 3 7 0 1.218016 -0.130703 2.108883 4 6 0 1.463774 -0.110510 3.473622 5 6 0 0.412287 -0.121190 4.443999 6 6 0 0.650902 -0.126521 5.826539 7 6 0 1.924802 -0.168555 6.308939 8 6 0 3.054172 -0.197708 5.374716 9 6 0 2.755221 -0.156615 3.944780 10 1 0 3.599852 -0.152432 3.265209 11 35 0 3.976649 -1.958852 5.734520 12 1 0 3.831352 0.521591 5.650955 13 1 0 2.133949 -0.210693 7.370211 14 1 0 -0.195546 -0.113026 6.501436 15 1 0 -0.602993 -0.122423 4.068764 16 1 0 2.029051 -0.233451 1.515860 17 8 0 -1.021165 0.327478 2.079604 18 1 0 -0.882637 0.336571 -0.455305 19 1 0 0.874099 0.621754 -0.440432 20 1 0 0.244992 -1.029292 -0.345854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503774 0.000000 3 N 2.442813 1.406460 0.000000 4 C 3.783997 2.503980 1.386837 0.000000 5 C 4.499756 3.022297 2.470234 1.430863 0.000000 6 C 5.897739 4.422700 3.760665 2.489424 1.402990 7 C 6.618474 5.227963 4.259278 2.873140 2.401655 8 C 6.188679 4.980166 3.747216 2.480147 2.802079 9 C 4.810900 3.726061 2.394616 1.375482 2.395791 10 H 4.842095 4.043228 2.647773 2.146630 3.398690 11 Br 7.246225 6.194700 4.908913 3.852606 4.212734 12 H 6.844199 5.701567 4.449864 3.278072 3.682379 13 H 7.697116 6.295149 5.341058 3.955070 3.396299 14 H 6.548284 5.050209 4.614433 3.452681 2.145361 15 H 4.165294 2.685212 2.675309 2.150782 1.082403 16 H 2.517071 2.064822 1.009956 2.041442 3.346719 17 O 2.404061 1.210347 2.285764 2.882714 2.801152 18 H 1.086479 2.118182 3.347558 4.598042 5.088177 19 H 1.092735 2.160543 2.680201 4.025388 4.962147 20 H 1.093488 2.139837 2.789260 4.113148 4.878045 6 7 8 9 10 6 C 0.000000 7 C 1.362827 0.000000 8 C 2.446410 1.465981 0.000000 9 C 2.823133 2.505790 1.461431 0.000000 10 H 3.906070 3.474240 2.179412 1.084083 0.000000 11 Br 3.798223 2.783019 2.020408 2.818353 3.082633 12 H 3.250560 2.131708 1.094398 2.128158 2.489916 13 H 2.142297 1.082505 2.197494 3.481736 4.359278 14 H 1.082655 2.129792 3.440543 3.904538 4.987962 15 H 2.159176 3.377907 3.884075 3.360676 4.279078 16 H 4.526884 4.794651 3.992859 2.536311 2.352488 17 O 4.128128 5.178035 5.267064 4.239613 4.794765 18 H 6.482881 7.341107 7.055003 5.730444 5.845858 19 H 6.315430 6.876232 6.264199 4.834724 4.664855 20 H 6.251255 6.917289 6.427126 5.047014 5.006370 11 12 13 14 15 11 Br 0.000000 12 H 2.486099 0.000000 13 H 3.021107 2.524532 0.000000 14 H 4.626278 4.164368 2.488143 0.000000 15 H 5.207719 4.751999 4.289311 2.466575 0.000000 16 H 4.956535 4.573553 5.855335 5.460705 3.668420 17 O 6.600293 6.028196 6.183437 4.519767 2.081836 18 H 8.197290 7.716368 8.404641 7.005032 4.555884 19 H 7.376678 6.772029 7.955271 7.062122 4.802963 20 H 7.194463 7.157439 7.985983 6.922355 4.585885 16 17 18 19 20 16 H 0.000000 17 O 3.152184 0.000000 18 H 3.562070 2.538707 0.000000 19 H 2.427420 3.166892 1.779795 0.000000 20 H 2.698557 3.053984 1.774573 1.769371 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.458951 -1.344500 -0.113542 2 6 0 3.424141 -0.253408 -0.118256 3 7 0 2.127684 -0.689770 0.208729 4 6 0 0.976422 0.079012 0.291726 5 6 0 0.905312 1.413832 -0.218734 6 6 0 -0.261817 2.190368 -0.162336 7 6 0 -1.412893 1.673503 0.352615 8 6 0 -1.427498 0.298579 0.861012 9 6 0 -0.178305 -0.458268 0.811232 10 1 0 -0.196038 -1.464571 1.214066 11 35 0 -2.753255 -0.672523 -0.314309 12 1 0 -1.907893 0.230989 1.842012 13 1 0 -2.335447 2.239432 0.373472 14 1 0 -0.234573 3.200865 -0.550017 15 1 0 1.806177 1.819879 -0.660510 16 1 0 2.036909 -1.653114 0.498105 17 8 0 3.655271 0.905579 -0.379539 18 1 0 5.440605 -0.892814 -0.226560 19 1 0 4.428577 -1.924965 0.811773 20 1 0 4.283766 -2.028352 -0.948629 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8997692 0.3500076 0.3094954 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 823.2286426981 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 377 RedAO= T EigKep= 1.81D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147297/Gau-2843649.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999995 -0.002533 -0.000239 0.001754 Ang= -0.35 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) = -3014.23023093 A.U. after 14 cycles NFock= 14 Conv=0.38D-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 0.000173656 -0.000480619 -0.000692350 2 6 -0.001514656 0.002285078 0.000629580 3 7 -0.000196077 0.001180865 0.001462790 4 6 -0.000238900 -0.003808102 0.001778935 5 6 0.001506674 0.000692417 -0.003725371 6 6 -0.001582598 0.001693521 0.000841086 7 6 0.000605694 -0.001485684 -0.000664011 8 6 -0.000555029 0.001214064 0.000983304 9 6 -0.000116446 0.002510155 -0.000325298 10 1 -0.000043818 -0.000779874 0.000038076 11 35 0.000646144 -0.001277429 0.000110262 12 1 -0.000201046 0.000061709 -0.000303567 13 1 0.000376915 0.000710417 0.000040279 14 1 0.000084242 -0.000578186 -0.000209786 15 1 -0.000310715 -0.000549013 0.000695150 16 1 -0.000121760 -0.000506034 -0.000574666 17 8 0.001667770 -0.000808025 -0.000013053 18 1 -0.000086959 0.000000956 -0.000031509 19 1 -0.000094514 -0.000061322 0.000148916 20 1 0.000001423 -0.000014891 -0.000188766 ------------------------------------------------------------------- Cartesian Forces: Max 0.003808102 RMS 0.001108152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002127796 RMS 0.000593466 Search for a local minimum. Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 3 4 5 6 7 8 DE= -8.01D-05 DEPred=-9.93D-05 R= 8.06D-01 TightC=F SS= 1.41D+00 RLast= 2.91D-01 DXNew= 7.1352D-01 8.7246D-01 Trust test= 8.06D-01 RLast= 2.91D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 0 1 -1 0 Eigenvalues --- 0.00148 0.00697 0.00725 0.01382 0.01612 Eigenvalues --- 0.01678 0.01790 0.01908 0.01999 0.02121 Eigenvalues --- 0.02302 0.03192 0.03932 0.04578 0.07250 Eigenvalues --- 0.07403 0.07544 0.12132 0.13081 0.14496 Eigenvalues --- 0.15964 0.15995 0.15996 0.16004 0.16075 Eigenvalues --- 0.16139 0.16512 0.17212 0.19573 0.22244 Eigenvalues --- 0.22736 0.23504 0.24921 0.25605 0.31704 Eigenvalues --- 0.34382 0.34419 0.34557 0.34856 0.35133 Eigenvalues --- 0.35215 0.35692 0.35730 0.35995 0.36119 Eigenvalues --- 0.37873 0.43322 0.44235 0.45933 0.46871 Eigenvalues --- 0.47160 0.50752 0.74222 1.09806 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-1.44886458D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.68723 -0.48979 -1.03180 0.79893 0.03543 Iteration 1 RMS(Cart)= 0.05002813 RMS(Int)= 0.00155439 Iteration 2 RMS(Cart)= 0.00218500 RMS(Int)= 0.00046212 Iteration 3 RMS(Cart)= 0.00000387 RMS(Int)= 0.00046212 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84172 0.00079 -0.00171 0.00112 -0.00059 2.84113 R2 2.05315 0.00009 -0.00024 0.00024 0.00001 2.05315 R3 2.06497 -0.00016 0.00029 -0.00014 0.00015 2.06512 R4 2.06639 0.00007 0.00002 -0.00012 -0.00009 2.06630 R5 2.65782 0.00009 -0.00314 0.00091 -0.00223 2.65560 R6 2.28723 -0.00156 0.00158 -0.00038 0.00119 2.28842 R7 2.62074 -0.00072 -0.00157 0.00332 0.00174 2.62249 R8 1.90854 0.00029 -0.00008 -0.00005 -0.00012 1.90842 R9 2.70394 -0.00213 0.00467 -0.00450 0.00012 2.70406 R10 2.59928 -0.00033 -0.00359 0.00335 -0.00024 2.59904 R11 2.65127 0.00052 -0.00078 0.00046 -0.00037 2.65090 R12 2.04544 0.00005 -0.00071 0.00008 -0.00063 2.04482 R13 2.57537 0.00092 -0.00057 0.00021 -0.00035 2.57502 R14 2.04592 -0.00020 0.00037 -0.00020 0.00016 2.04608 R15 2.77030 -0.00040 0.00179 -0.00105 0.00079 2.77109 R16 2.04564 0.00008 -0.00006 0.00011 0.00005 2.04569 R17 2.76170 0.00016 -0.00015 0.00089 0.00077 2.76248 R18 3.81802 0.00143 -0.00839 0.00272 -0.00567 3.81235 R19 2.06811 -0.00018 0.00132 0.00012 0.00144 2.06955 R20 2.04862 -0.00006 0.00134 -0.00147 -0.00014 2.04848 A1 1.89629 -0.00002 -0.00014 0.00127 0.00114 1.89743 A2 1.94868 -0.00019 0.00056 -0.00057 -0.00001 1.94866 A3 1.91891 0.00030 -0.00019 -0.00044 -0.00063 1.91828 A4 1.91138 0.00005 -0.00020 -0.00022 -0.00041 1.91097 A5 1.90213 -0.00009 0.00089 0.00008 0.00096 1.90309 A6 1.88601 -0.00004 -0.00091 -0.00013 -0.00103 1.88498 A7 1.99159 0.00058 0.00173 0.00127 0.00312 1.99471 A8 2.17008 0.00073 0.00033 -0.00155 -0.00110 2.16897 A9 2.12152 -0.00131 -0.00251 0.00029 -0.00209 2.11943 A10 2.22324 -0.00147 -0.00728 0.00268 -0.00711 2.21614 A11 2.03242 0.00023 0.00452 -0.00388 -0.00191 2.03050 A12 2.02305 0.00123 -0.00026 0.00014 -0.00264 2.02041 A13 2.13772 -0.00208 0.00616 -0.00794 -0.00160 2.13612 A14 2.09783 0.00132 -0.00882 0.01042 0.00182 2.09966 A15 2.04588 0.00081 0.00136 -0.00148 -0.00004 2.04584 A16 2.14520 0.00007 -0.00419 0.00379 -0.00050 2.14470 A17 2.04227 0.00074 -0.00456 0.00568 0.00117 2.04344 A18 2.09571 -0.00082 0.00873 -0.00946 -0.00068 2.09504 A19 2.10355 -0.00059 0.00207 -0.00199 -0.00000 2.10355 A20 2.07290 0.00019 -0.00118 0.00146 0.00029 2.07319 A21 2.10661 0.00039 -0.00101 0.00043 -0.00056 2.10605 A22 2.08881 0.00019 0.00109 -0.00024 0.00089 2.08970 A23 2.12801 0.00026 -0.00132 0.00043 -0.00089 2.12713 A24 2.06593 -0.00044 -0.00004 -0.00004 -0.00008 2.06585 A25 2.05487 -0.00021 -0.00306 0.00137 -0.00181 2.05305 A26 1.82925 0.00023 0.00825 0.00208 0.01034 1.83960 A27 1.95321 0.00022 -0.00672 -0.00147 -0.00841 1.94480 A28 1.86728 -0.00010 0.00828 0.00055 0.00881 1.87609 A29 1.95385 -0.00018 -0.00449 -0.00318 -0.00788 1.94597 A30 1.77596 0.00010 0.00092 0.00129 0.00231 1.77827 A31 2.12723 -0.00028 0.00235 -0.00137 0.00097 2.12820 A32 2.11375 0.00017 0.00147 -0.00138 0.00008 2.11383 A33 2.04214 0.00011 -0.00389 0.00285 -0.00105 2.04109 D1 -2.99367 -0.00015 -0.01089 0.00244 -0.00843 -3.00210 D2 0.15121 0.00021 0.00383 -0.00214 0.00168 0.15289 D3 -0.88386 -0.00022 -0.01087 0.00265 -0.00820 -0.89207 D4 2.26102 0.00014 0.00385 -0.00193 0.00191 2.26293 D5 1.20925 -0.00020 -0.01177 0.00183 -0.00993 1.19933 D6 -1.92905 0.00017 0.00295 -0.00275 0.00019 -1.92886 D7 3.13626 0.00014 -0.01552 -0.01387 -0.02935 3.10691 D8 0.10097 0.00020 0.06710 -0.00136 0.06574 0.16671 D9 -0.00852 -0.00021 -0.02970 -0.00944 -0.03914 -0.04766 D10 -3.04381 -0.00014 0.05291 0.00308 0.05595 -2.98787 D11 0.23017 0.00007 0.12170 -0.00066 0.12081 0.35098 D12 -2.97682 0.00106 0.10660 0.01783 0.12428 -2.85254 D13 -3.01723 -0.00005 0.03943 -0.01333 0.02624 -2.99099 D14 0.05896 0.00095 0.02433 0.00516 0.02971 0.08868 D15 3.11988 0.00088 -0.00629 0.01171 0.00499 3.12487 D16 -0.02454 0.00097 -0.00814 0.01158 0.00313 -0.02141 D17 0.04185 -0.00011 0.00821 -0.00670 0.00155 0.04340 D18 -3.10257 -0.00002 0.00635 -0.00683 -0.00031 -3.10288 D19 -3.09294 -0.00061 0.01566 -0.00615 0.00911 -3.08383 D20 0.06113 -0.00087 0.02428 -0.01540 0.00860 0.06973 D21 -0.01338 0.00023 0.00125 0.01112 0.01235 -0.00103 D22 3.14069 -0.00004 0.00986 0.00187 0.01184 -3.13066 D23 -0.04000 -0.00009 -0.01472 -0.00220 -0.01698 -0.05699 D24 3.11885 0.00023 -0.00824 0.00444 -0.00377 3.11508 D25 3.10450 -0.00018 -0.01287 -0.00209 -0.01507 3.08943 D26 -0.01982 0.00014 -0.00640 0.00455 -0.00187 -0.02169 D27 0.00847 0.00018 0.01112 0.00639 0.01759 0.02606 D28 -3.10115 -0.00016 0.01958 0.00057 0.02023 -3.08092 D29 3.13246 -0.00015 0.00450 -0.00037 0.00414 3.13660 D30 0.02284 -0.00050 0.01295 -0.00619 0.00678 0.02962 D31 0.01807 -0.00008 -0.00202 -0.00211 -0.00410 0.01397 D32 -2.05386 0.00000 -0.01686 -0.00516 -0.02206 -2.07593 D33 2.31855 -0.00033 -0.01944 -0.00711 -0.02650 2.29205 D34 3.12882 0.00027 -0.01023 0.00352 -0.00666 3.12216 D35 1.05689 0.00034 -0.02506 0.00046 -0.02463 1.03226 D36 -0.85389 0.00002 -0.02765 -0.00149 -0.02906 -0.88295 D37 -0.01528 -0.00015 -0.00423 -0.00703 -0.01132 -0.02660 D38 3.11432 0.00010 -0.01256 0.00183 -0.01082 3.10350 D39 2.03640 -0.00006 0.01068 -0.00309 0.00762 2.04402 D40 -1.11719 0.00019 0.00235 0.00577 0.00812 -1.10907 D41 -2.31547 -0.00008 0.01418 -0.00280 0.01133 -2.30414 D42 0.81413 0.00018 0.00585 0.00607 0.01183 0.82596 Item Value Threshold Converged? Maximum Force 0.002128 0.000450 NO RMS Force 0.000593 0.000300 NO Maximum Displacement 0.216380 0.001800 NO RMS Displacement 0.050080 0.001200 NO Predicted change in Energy=-5.891968D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064976 0.020683 -0.041225 2 6 0 0.004581 0.125484 1.457363 3 7 0 1.208144 -0.194953 2.108186 4 6 0 1.456904 -0.149748 3.472720 5 6 0 0.406609 -0.167851 4.444370 6 6 0 0.646917 -0.142273 5.826193 7 6 0 1.921504 -0.165003 6.307549 8 6 0 3.051519 -0.183442 5.373179 9 6 0 2.749275 -0.158300 3.943147 10 1 0 3.593094 -0.135468 3.263056 11 35 0 4.034470 -1.903301 5.755048 12 1 0 3.801994 0.568902 5.638019 13 1 0 2.131153 -0.201796 7.368949 14 1 0 -0.198688 -0.133097 6.502356 15 1 0 -0.608789 -0.198368 4.071664 16 1 0 2.018945 -0.313498 1.517910 17 8 0 -0.984978 0.441981 2.079515 18 1 0 -0.856268 0.420288 -0.456036 19 1 0 0.917050 0.569597 -0.449766 20 1 0 0.164547 -1.027132 -0.337496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503461 0.000000 3 N 2.444034 1.405281 0.000000 4 C 3.783427 2.499332 1.387760 0.000000 5 C 4.502535 3.028182 2.470010 1.430927 0.000000 6 C 5.898457 4.423909 3.760495 2.488969 1.402796 7 C 6.617258 5.223341 4.259628 2.872689 2.401323 8 C 6.186830 4.971205 3.749445 2.481063 2.803298 9 C 4.807568 3.713893 2.396562 1.375354 2.395704 10 H 4.836349 4.025674 2.650519 2.146502 3.398565 11 Br 7.283912 6.231057 4.919977 3.863653 4.229780 12 H 6.820532 5.665232 4.446487 3.271762 3.673724 13 H 7.696055 6.290968 5.341125 3.954481 3.395345 14 H 6.550696 5.055704 4.614296 3.452529 2.145437 15 H 4.173463 2.704750 2.675164 2.151322 1.082070 16 H 2.522018 2.062531 1.009890 2.040585 3.344400 17 O 2.403629 1.210979 2.283920 2.872969 2.810863 18 H 1.086482 2.118741 3.348963 4.594652 5.094580 19 H 1.092814 2.160318 2.685590 4.024276 4.975635 20 H 1.093438 2.139073 2.786213 4.117978 4.864484 6 7 8 9 10 6 C 0.000000 7 C 1.362642 0.000000 8 C 2.447249 1.466398 0.000000 9 C 2.822415 2.505124 1.461839 0.000000 10 H 3.905083 3.473330 2.179042 1.084010 0.000000 11 Br 3.818612 2.791337 2.017407 2.824843 3.087081 12 H 3.239705 2.126765 1.095160 2.123589 2.486006 13 H 2.141634 1.082532 2.197842 3.481391 4.358902 14 H 1.082741 2.129362 3.441137 3.903930 4.987051 15 H 2.158314 3.376786 3.884845 3.360761 4.279442 16 H 4.524719 4.792931 3.993272 2.537566 2.356941 17 O 4.128200 5.166464 5.247160 4.216409 4.763713 18 H 6.484014 7.335167 7.043794 5.717299 5.825576 19 H 6.321977 6.870944 6.247376 4.815035 4.630699 20 H 6.245536 6.927251 6.454319 5.075391 5.051136 11 12 13 14 15 11 Br 0.000000 12 H 2.485865 0.000000 13 H 3.020333 2.526223 0.000000 14 H 4.648841 4.152750 2.486737 0.000000 15 H 5.224982 4.743120 4.287119 2.465910 0.000000 16 H 4.954104 4.575280 5.853181 5.458493 3.666047 17 O 6.648665 5.966084 6.172750 4.528851 2.126081 18 H 8.239899 7.671962 8.398932 7.011267 4.576466 19 H 7.371109 6.736766 7.949931 7.076062 4.833351 20 H 7.270700 7.175314 7.996126 6.907592 4.552537 16 17 18 19 20 16 H 0.000000 17 O 3.147968 0.000000 18 H 3.563952 2.538908 0.000000 19 H 2.421937 3.167216 1.779604 0.000000 20 H 2.718566 3.053137 1.775145 1.768731 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.472384 -1.346919 -0.117823 2 6 0 3.437032 -0.257056 -0.092553 3 7 0 2.124868 -0.711215 0.123736 4 6 0 0.980173 0.065624 0.233610 5 6 0 0.911314 1.404320 -0.267091 6 6 0 -0.246271 2.191774 -0.179052 7 6 0 -1.395725 1.676815 0.340917 8 6 0 -1.413718 0.298922 0.842324 9 6 0 -0.168348 -0.463582 0.774384 10 1 0 -0.184653 -1.468210 1.181241 11 35 0 -2.777532 -0.665214 -0.289217 12 1 0 -1.865653 0.241420 1.838227 13 1 0 -2.315973 2.246246 0.368639 14 1 0 -0.217145 3.205706 -0.557762 15 1 0 1.805699 1.805451 -0.725397 16 1 0 2.023991 -1.681111 0.386421 17 8 0 3.679776 0.918074 -0.255697 18 1 0 5.458049 -0.890778 -0.146845 19 1 0 4.396446 -1.995562 0.758384 20 1 0 4.339514 -1.966132 -1.009186 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9285065 0.3474508 0.3066862 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 822.3383868066 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 377 RedAO= T EigKep= 2.02D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147297/Gau-2843649.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 -0.001729 -0.000418 0.001312 Ang= -0.25 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3014.23036132 A.U. after 13 cycles NFock= 13 Conv=0.86D-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 0.000463549 -0.000238195 -0.000823600 2 6 -0.003261671 0.001763391 0.001112979 3 7 0.000948851 0.001717947 0.001568079 4 6 0.000245467 -0.002661671 0.002557659 5 6 0.001501000 0.000766573 -0.005444414 6 6 -0.001949824 0.001251921 0.001349755 7 6 0.000704084 -0.001619914 -0.000838910 8 6 -0.001061140 0.001794806 0.001046726 9 6 -0.000376406 0.001827171 -0.000660766 10 1 -0.000044609 -0.000853682 -0.000082376 11 35 0.000583216 -0.001184222 0.000029886 12 1 -0.000016044 -0.000172831 -0.000255293 13 1 0.000368707 0.000933202 0.000049237 14 1 0.000116008 -0.000582060 -0.000235552 15 1 -0.000464128 -0.000659724 0.000867529 16 1 -0.000080753 -0.001055931 -0.000739784 17 8 0.002522094 -0.000991962 0.000455745 18 1 -0.000082021 0.000019047 0.000041246 19 1 -0.000096720 -0.000036996 0.000104193 20 1 -0.000019658 -0.000016869 -0.000102338 ------------------------------------------------------------------- Cartesian Forces: Max 0.005444414 RMS 0.001313074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004443071 RMS 0.001003137 Search for a local minimum. Step number 9 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -1.30D-04 DEPred=-5.89D-05 R= 2.21D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-01 DXNew= 1.2000D+00 6.5250D-01 Trust test= 2.21D+00 RLast= 2.18D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 0 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00127 0.00691 0.00697 0.01379 0.01631 Eigenvalues --- 0.01671 0.01793 0.01922 0.02003 0.02121 Eigenvalues --- 0.02296 0.02484 0.03754 0.04577 0.07253 Eigenvalues --- 0.07346 0.07531 0.11997 0.12875 0.14241 Eigenvalues --- 0.15836 0.15964 0.15991 0.16009 0.16019 Eigenvalues --- 0.16137 0.16457 0.17333 0.20126 0.22244 Eigenvalues --- 0.23054 0.23494 0.24984 0.25742 0.32008 Eigenvalues --- 0.34387 0.34419 0.34558 0.34919 0.35203 Eigenvalues --- 0.35244 0.35693 0.35736 0.35996 0.36052 Eigenvalues --- 0.39162 0.43261 0.44317 0.45869 0.46300 Eigenvalues --- 0.47351 0.51108 0.87004 1.20110 RFO step: Lambda=-1.67703996D-04 EMin= 1.26505695D-03 Quartic linear search produced a step of 0.33183. Iteration 1 RMS(Cart)= 0.03767020 RMS(Int)= 0.00077801 Iteration 2 RMS(Cart)= 0.00126095 RMS(Int)= 0.00018133 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00018133 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84113 0.00081 -0.00020 0.00010 -0.00010 2.84103 R2 2.05315 0.00006 0.00000 0.00009 0.00010 2.05325 R3 2.06512 -0.00013 0.00005 -0.00007 -0.00002 2.06510 R4 2.06630 0.00004 -0.00003 -0.00008 -0.00012 2.06618 R5 2.65560 0.00016 -0.00074 -0.00007 -0.00081 2.65479 R6 2.28842 -0.00209 0.00040 0.00002 0.00042 2.28884 R7 2.62249 -0.00170 0.00058 0.00054 0.00112 2.62361 R8 1.90842 0.00049 -0.00004 0.00040 0.00036 1.90877 R9 2.70406 -0.00275 0.00004 -0.00188 -0.00184 2.70221 R10 2.59904 -0.00106 -0.00008 -0.00120 -0.00127 2.59777 R11 2.65090 0.00074 -0.00012 0.00074 0.00060 2.65150 R12 2.04482 0.00016 -0.00021 -0.00065 -0.00086 2.04396 R13 2.57502 0.00096 -0.00012 0.00018 0.00006 2.57509 R14 2.04608 -0.00024 0.00005 -0.00016 -0.00010 2.04598 R15 2.77109 -0.00032 0.00026 0.00002 0.00028 2.77137 R16 2.04569 0.00009 0.00002 0.00013 0.00014 2.04583 R17 2.76248 0.00016 0.00026 0.00060 0.00086 2.76334 R18 3.81235 0.00130 -0.00188 -0.00039 -0.00228 3.81007 R19 2.06955 -0.00019 0.00048 0.00050 0.00098 2.07053 R20 2.04848 -0.00000 -0.00005 -0.00012 -0.00017 2.04831 A1 1.89743 -0.00012 0.00038 0.00041 0.00078 1.89821 A2 1.94866 -0.00009 -0.00000 -0.00050 -0.00050 1.94816 A3 1.91828 0.00018 -0.00021 -0.00038 -0.00059 1.91769 A4 1.91097 0.00006 -0.00014 0.00008 -0.00006 1.91091 A5 1.90309 -0.00003 0.00032 0.00063 0.00095 1.90405 A6 1.88498 -0.00000 -0.00034 -0.00022 -0.00056 1.88442 A7 1.99471 0.00092 0.00104 0.00196 0.00298 1.99768 A8 2.16897 0.00156 -0.00037 0.00040 0.00002 2.16899 A9 2.11943 -0.00248 -0.00069 -0.00242 -0.00314 2.11629 A10 2.21614 -0.00444 -0.00236 -0.00935 -0.01271 2.20343 A11 2.03050 0.00168 -0.00063 0.00085 -0.00080 2.02970 A12 2.02041 0.00275 -0.00088 0.00296 0.00106 2.02148 A13 2.13612 -0.00409 -0.00053 -0.00484 -0.00539 2.13073 A14 2.09966 0.00255 0.00061 0.00371 0.00430 2.10396 A15 2.04584 0.00159 -0.00001 0.00171 0.00166 2.04750 A16 2.14470 -0.00003 -0.00017 -0.00010 -0.00030 2.14440 A17 2.04344 0.00101 0.00039 0.00333 0.00373 2.04717 A18 2.09504 -0.00098 -0.00022 -0.00322 -0.00343 2.09161 A19 2.10355 -0.00095 -0.00000 -0.00136 -0.00141 2.10213 A20 2.07319 0.00036 0.00010 0.00076 0.00083 2.07402 A21 2.10605 0.00058 -0.00019 0.00040 0.00020 2.10624 A22 2.08970 0.00027 0.00030 0.00095 0.00125 2.09095 A23 2.12713 0.00021 -0.00029 0.00008 -0.00022 2.12691 A24 2.06585 -0.00048 -0.00003 -0.00093 -0.00095 2.06490 A25 2.05305 -0.00005 -0.00060 -0.00041 -0.00108 2.05197 A26 1.83960 0.00012 0.00343 0.00454 0.00795 1.84755 A27 1.94480 0.00031 -0.00279 -0.00306 -0.00593 1.93887 A28 1.87609 -0.00024 0.00292 0.00345 0.00635 1.88243 A29 1.94597 -0.00021 -0.00262 -0.00400 -0.00669 1.93928 A30 1.77827 0.00008 0.00077 0.00070 0.00151 1.77979 A31 2.12820 -0.00082 0.00032 -0.00104 -0.00072 2.12748 A32 2.11383 0.00033 0.00003 0.00054 0.00056 2.11439 A33 2.04109 0.00049 -0.00035 0.00055 0.00020 2.04129 D1 -3.00210 -0.00006 -0.00280 -0.00388 -0.00669 -3.00879 D2 0.15289 0.00009 0.00056 0.00167 0.00223 0.15512 D3 -0.89207 -0.00012 -0.00272 -0.00383 -0.00656 -0.89863 D4 2.26293 0.00003 0.00063 0.00172 0.00236 2.26529 D5 1.19933 -0.00006 -0.00329 -0.00468 -0.00797 1.19135 D6 -1.92886 0.00009 0.00006 0.00088 0.00094 -1.92792 D7 3.10691 0.00010 -0.00974 -0.01557 -0.02525 3.08167 D8 0.16671 -0.00019 0.02181 0.01821 0.03996 0.20666 D9 -0.04766 -0.00002 -0.01299 -0.02093 -0.03384 -0.08150 D10 -2.98787 -0.00030 0.01856 0.01286 0.03136 -2.95651 D11 0.35098 -0.00009 0.04009 0.03960 0.07965 0.43064 D12 -2.85254 0.00070 0.04124 0.05115 0.09235 -2.76019 D13 -2.99099 0.00010 0.00871 0.00579 0.01454 -2.97644 D14 0.08868 0.00089 0.00986 0.01734 0.02723 0.11591 D15 3.12487 0.00080 0.00165 0.00928 0.01091 3.13577 D16 -0.02141 0.00096 0.00104 0.01264 0.01367 -0.00775 D17 0.04340 -0.00001 0.00051 -0.00201 -0.00150 0.04190 D18 -3.10288 0.00015 -0.00010 0.00135 0.00126 -3.10162 D19 -3.08383 -0.00055 0.00302 -0.00269 0.00030 -3.08353 D20 0.06973 -0.00077 0.00285 -0.00754 -0.00472 0.06501 D21 -0.00103 -0.00000 0.00410 0.00804 0.01215 0.01111 D22 -3.13066 -0.00022 0.00393 0.00319 0.00713 -3.12353 D23 -0.05699 0.00002 -0.00564 -0.00594 -0.01157 -0.06856 D24 3.11508 0.00025 -0.00125 0.00161 0.00036 3.11544 D25 3.08943 -0.00016 -0.00500 -0.00941 -0.01442 3.07501 D26 -0.02169 0.00008 -0.00062 -0.00187 -0.00248 -0.02418 D27 0.02606 0.00005 0.00584 0.00757 0.01341 0.03947 D28 -3.08092 -0.00027 0.00671 0.00403 0.01075 -3.07018 D29 3.13660 -0.00020 0.00137 -0.00012 0.00126 3.13786 D30 0.02962 -0.00051 0.00225 -0.00365 -0.00140 0.02822 D31 0.01397 -0.00009 -0.00136 -0.00172 -0.00309 0.01088 D32 -2.07593 0.00016 -0.00732 -0.00936 -0.01670 -2.09263 D33 2.29205 -0.00013 -0.00879 -0.01118 -0.01995 2.27210 D34 3.12216 0.00023 -0.00221 0.00171 -0.00051 3.12165 D35 1.03226 0.00048 -0.00817 -0.00593 -0.01412 1.01814 D36 -0.88295 0.00019 -0.00964 -0.00775 -0.01737 -0.90031 D37 -0.02660 0.00005 -0.00376 -0.00638 -0.01013 -0.03673 D38 3.10350 0.00026 -0.00359 -0.00172 -0.00531 3.09820 D39 2.04402 -0.00001 0.00253 0.00191 0.00445 2.04847 D40 -1.10907 0.00020 0.00269 0.00657 0.00928 -1.09979 D41 -2.30414 -0.00015 0.00376 0.00266 0.00639 -2.29775 D42 0.82596 0.00006 0.00393 0.00732 0.01121 0.83717 Item Value Threshold Converged? Maximum Force 0.004443 0.000450 NO RMS Force 0.001003 0.000300 NO Maximum Displacement 0.126875 0.001800 NO RMS Displacement 0.037769 0.001200 NO Predicted change in Energy=-1.056994D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061474 0.038985 -0.037445 2 6 0 0.019432 0.143763 1.461718 3 7 0 1.204862 -0.248272 2.105670 4 6 0 1.457086 -0.186980 3.469543 5 6 0 0.405150 -0.204496 4.437987 6 6 0 0.641514 -0.150212 5.819985 7 6 0 1.915552 -0.157470 6.303370 8 6 0 3.048397 -0.172243 5.372130 9 6 0 2.748195 -0.164476 3.941001 10 1 0 3.592510 -0.133601 3.261986 11 35 0 4.074376 -1.859415 5.779426 12 1 0 3.778049 0.604537 5.626553 13 1 0 2.123683 -0.182020 7.365500 14 1 0 -0.205257 -0.142776 6.494621 15 1 0 -0.609408 -0.260600 4.067294 16 1 0 2.013141 -0.379108 1.514208 17 8 0 -0.947567 0.508819 2.093111 18 1 0 -0.840612 0.487428 -0.444501 19 1 0 0.938103 0.542940 -0.451891 20 1 0 0.104279 -1.012094 -0.335563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503408 0.000000 3 N 2.445975 1.404852 0.000000 4 C 3.781238 2.491506 1.388353 0.000000 5 C 4.495207 3.021298 2.466000 1.429950 0.000000 6 C 5.889119 4.412244 3.758073 2.488189 1.403115 7 C 6.609247 5.208418 4.258405 2.870826 2.400663 8 C 6.183027 4.956391 3.751554 2.480388 2.803643 9 C 4.804987 3.699731 2.399446 1.374679 2.395508 10 H 4.835726 4.010584 2.655387 2.146152 3.398127 11 Br 7.317328 6.252831 4.932177 3.870762 4.242809 12 H 6.798063 5.628976 4.443557 3.265894 3.666561 13 H 7.687987 6.276038 5.339890 3.952576 3.394730 14 H 6.540036 5.046058 4.611123 3.452019 2.146195 15 H 4.169978 2.710715 2.672021 2.152469 1.081615 16 H 2.528128 2.061801 1.010079 2.041922 3.341348 17 O 2.403784 1.211202 2.281730 2.856756 2.799483 18 H 1.086533 2.119304 3.350908 4.588462 5.086194 19 H 1.092801 2.159907 2.690408 4.022408 4.975299 20 H 1.093377 2.138557 2.784659 4.121861 4.850724 6 7 8 9 10 6 C 0.000000 7 C 1.362676 0.000000 8 C 2.448294 1.466548 0.000000 9 C 2.822922 2.504822 1.462297 0.000000 10 H 3.905383 3.473151 2.179509 1.083920 0.000000 11 Br 3.835043 2.798509 2.016202 2.830438 3.090005 12 H 3.231859 2.123118 1.095678 2.119686 2.484039 13 H 2.141600 1.082608 2.197434 3.481022 4.358741 14 H 1.082687 2.129466 3.441964 3.904399 4.987289 15 H 2.156135 3.374329 3.884577 3.361353 4.280277 16 H 4.524761 4.795281 3.999764 2.544739 2.368419 17 O 4.104764 5.134947 5.213783 4.186488 4.731942 18 H 6.468930 7.317520 7.027997 5.704134 5.811737 19 H 6.317028 6.861453 6.235707 4.803579 4.614809 20 H 6.238769 6.934446 6.476955 5.098799 5.087423 11 12 13 14 15 11 Br 0.000000 12 H 2.486410 0.000000 13 H 3.022331 2.525774 0.000000 14 H 4.666220 4.144725 2.486751 0.000000 15 H 5.236930 4.735983 4.284171 2.463562 0.000000 16 H 4.963072 4.581904 5.855653 5.457257 3.661974 17 O 6.664635 5.901341 6.140677 4.510975 2.145636 18 H 8.270552 7.629118 8.380412 6.996588 4.579224 19 H 7.378131 6.709439 7.939947 7.073295 4.843913 20 H 7.339803 7.187275 8.004585 6.892238 4.523190 16 17 18 19 20 16 H 0.000000 17 O 3.144731 0.000000 18 H 3.568098 2.539955 0.000000 19 H 2.423102 3.167641 1.779596 0.000000 20 H 2.732413 3.052542 1.775740 1.768312 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.487614 -1.337682 -0.113675 2 6 0 3.440922 -0.259178 -0.074915 3 7 0 2.124376 -0.730867 0.058604 4 6 0 0.982320 0.048120 0.186707 5 6 0 0.920058 1.390719 -0.301464 6 6 0 -0.227358 2.190122 -0.186911 7 6 0 -1.376437 1.677684 0.336455 8 6 0 -1.400579 0.296499 0.828908 9 6 0 -0.160518 -0.473856 0.744564 10 1 0 -0.178177 -1.479302 1.149097 11 35 0 -2.796212 -0.656189 -0.270940 12 1 0 -1.829915 0.244329 1.835615 13 1 0 -2.292752 2.252886 0.375817 14 1 0 -0.194542 3.206799 -0.557724 15 1 0 1.807823 1.788120 -0.774577 16 1 0 2.020844 -1.706371 0.299297 17 8 0 3.677458 0.924703 -0.172308 18 1 0 5.469325 -0.873173 -0.081604 19 1 0 4.384109 -2.029612 0.725810 20 1 0 4.394288 -1.913192 -1.038636 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9545923 0.3458955 0.3052157 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 821.9887936900 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 377 RedAO= T EigKep= 2.12D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147297/Gau-2843649.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 -0.001716 -0.000380 0.000998 Ang= -0.23 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) = -3014.23052205 A.U. after 13 cycles NFock= 13 Conv=0.29D-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 0.000614842 0.000003403 -0.000744155 2 6 -0.003868788 0.000903313 0.001156282 3 7 0.001587646 0.001976935 0.001134751 4 6 0.000559221 -0.000995580 0.002617672 5 6 0.001079685 0.000336355 -0.005084100 6 6 -0.001605651 0.000714875 0.001445596 7 6 0.000592672 -0.001383615 -0.000770845 8 6 -0.001163287 0.002088857 0.000855804 9 6 -0.000467915 0.000694680 -0.000741044 10 1 -0.000031330 -0.000758726 -0.000141958 11 35 0.000386939 -0.000885400 -0.000047592 12 1 0.000149904 -0.000347553 -0.000118061 13 1 0.000292092 0.000899685 0.000032413 14 1 0.000102414 -0.000448634 -0.000220011 15 1 -0.000413884 -0.000721263 0.000803246 16 1 -0.000137768 -0.001347791 -0.000638616 17 8 0.002502770 -0.000691274 0.000374126 18 1 -0.000054039 -0.000000395 0.000078692 19 1 -0.000078803 -0.000013201 0.000050324 20 1 -0.000046720 -0.000024668 -0.000042524 ------------------------------------------------------------------- Cartesian Forces: Max 0.005084100 RMS 0.001225565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004478729 RMS 0.000958221 Search for a local minimum. Step number 10 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 10 DE= -1.61D-04 DEPred=-1.06D-04 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 1.2000D+00 4.6076D-01 Trust test= 1.52D+00 RLast= 1.54D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 1 0 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00082 0.00697 0.01097 0.01419 0.01630 Eigenvalues --- 0.01690 0.01732 0.01797 0.01989 0.02121 Eigenvalues --- 0.02135 0.02309 0.03907 0.04691 0.07259 Eigenvalues --- 0.07304 0.07531 0.11872 0.12804 0.13814 Eigenvalues --- 0.15671 0.15911 0.15985 0.16012 0.16016 Eigenvalues --- 0.16136 0.16459 0.17409 0.20195 0.22200 Eigenvalues --- 0.23118 0.23516 0.25036 0.25893 0.32090 Eigenvalues --- 0.34388 0.34418 0.34554 0.34938 0.35206 Eigenvalues --- 0.35215 0.35692 0.35735 0.35980 0.36001 Eigenvalues --- 0.39610 0.43232 0.44453 0.45416 0.45996 Eigenvalues --- 0.47363 0.51345 0.73584 1.06209 RFO step: Lambda=-3.57121342D-04 EMin= 8.15119227D-04 Quartic linear search produced a step of 1.64716. Iteration 1 RMS(Cart)= 0.10896887 RMS(Int)= 0.01453414 Iteration 2 RMS(Cart)= 0.03639407 RMS(Int)= 0.00105085 Iteration 3 RMS(Cart)= 0.00111897 RMS(Int)= 0.00086825 Iteration 4 RMS(Cart)= 0.00000136 RMS(Int)= 0.00086825 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84103 0.00067 -0.00016 0.00070 0.00054 2.84157 R2 2.05325 0.00002 0.00016 0.00012 0.00028 2.05353 R3 2.06510 -0.00009 -0.00004 -0.00018 -0.00022 2.06487 R4 2.06618 0.00003 -0.00019 -0.00010 -0.00029 2.06589 R5 2.65479 0.00044 -0.00133 0.00287 0.00153 2.65632 R6 2.28884 -0.00201 0.00069 -0.00036 0.00033 2.28917 R7 2.62361 -0.00148 0.00185 0.00360 0.00544 2.62905 R8 1.90877 0.00044 0.00059 0.00086 0.00145 1.91022 R9 2.70221 -0.00232 -0.00304 0.00123 -0.00188 2.70033 R10 2.59777 -0.00126 -0.00210 -0.00600 -0.00810 2.58966 R11 2.65150 0.00079 0.00099 0.00266 0.00358 2.65508 R12 2.04396 0.00015 -0.00142 -0.00305 -0.00447 2.03949 R13 2.57509 0.00072 0.00011 0.00002 0.00013 2.57521 R14 2.04598 -0.00022 -0.00017 -0.00041 -0.00057 2.04541 R15 2.77137 -0.00026 0.00047 -0.00026 0.00029 2.77166 R16 2.04583 0.00007 0.00024 0.00032 0.00055 2.04639 R17 2.76334 0.00013 0.00142 0.00087 0.00237 2.76571 R18 3.81007 0.00093 -0.00375 -0.00050 -0.00424 3.80583 R19 2.07053 -0.00017 0.00161 0.00072 0.00234 2.07287 R20 2.04831 0.00004 -0.00028 0.00132 0.00104 2.04935 A1 1.89821 -0.00015 0.00129 0.00034 0.00163 1.89985 A2 1.94816 -0.00000 -0.00083 -0.00044 -0.00127 1.94689 A3 1.91769 0.00008 -0.00097 -0.00067 -0.00164 1.91605 A4 1.91091 0.00006 -0.00010 -0.00008 -0.00018 1.91073 A5 1.90405 0.00000 0.00157 0.00090 0.00247 1.90652 A6 1.88442 0.00002 -0.00092 -0.00002 -0.00095 1.88347 A7 1.99768 0.00070 0.00490 0.00211 0.00697 2.00466 A8 2.16899 0.00157 0.00003 0.00065 0.00064 2.16964 A9 2.11629 -0.00227 -0.00517 -0.00272 -0.00792 2.10837 A10 2.20343 -0.00448 -0.02093 -0.01640 -0.04195 2.16148 A11 2.02970 0.00180 -0.00132 0.00042 -0.00570 2.02400 A12 2.02148 0.00269 0.00175 0.00470 0.00149 2.02297 A13 2.13073 -0.00392 -0.00888 0.00022 -0.00863 2.12210 A14 2.10396 0.00235 0.00709 -0.00414 0.00298 2.10694 A15 2.04750 0.00159 0.00274 0.00329 0.00585 2.05335 A16 2.14440 -0.00012 -0.00049 -0.00360 -0.00429 2.14011 A17 2.04717 0.00097 0.00615 0.00613 0.01236 2.05954 A18 2.09161 -0.00084 -0.00565 -0.00252 -0.00808 2.08352 A19 2.10213 -0.00091 -0.00233 -0.00152 -0.00416 2.09798 A20 2.07402 0.00034 0.00137 0.00028 0.00151 2.07553 A21 2.10624 0.00056 0.00033 0.00075 0.00095 2.10719 A22 2.09095 0.00025 0.00205 0.00258 0.00465 2.09560 A23 2.12691 0.00015 -0.00036 0.00002 -0.00036 2.12655 A24 2.06490 -0.00040 -0.00157 -0.00269 -0.00427 2.06063 A25 2.05197 0.00006 -0.00178 -0.00228 -0.00433 2.04764 A26 1.84755 0.00000 0.01310 0.00711 0.02011 1.86766 A27 1.93887 0.00033 -0.00976 -0.00320 -0.01336 1.92551 A28 1.88243 -0.00032 0.01046 0.00509 0.01540 1.89784 A29 1.93928 -0.00013 -0.01101 -0.00461 -0.01595 1.92333 A30 1.77979 0.00003 0.00249 -0.00072 0.00200 1.78178 A31 2.12748 -0.00086 -0.00119 0.00046 -0.00073 2.12676 A32 2.11439 0.00029 0.00092 0.00114 0.00205 2.11644 A33 2.04129 0.00057 0.00033 -0.00162 -0.00130 2.03999 D1 -3.00879 0.00006 -0.01101 -0.00305 -0.01408 -3.02288 D2 0.15512 -0.00007 0.00367 -0.00553 -0.00184 0.15329 D3 -0.89863 0.00002 -0.01081 -0.00321 -0.01403 -0.91266 D4 2.26529 -0.00010 0.00388 -0.00568 -0.00178 2.26351 D5 1.19135 0.00010 -0.01313 -0.00396 -0.01711 1.17424 D6 -1.92792 -0.00002 0.00155 -0.00643 -0.00486 -1.93278 D7 3.08167 0.00014 -0.04159 -0.01205 -0.05306 3.02861 D8 0.20666 -0.00040 0.06581 0.03860 0.10379 0.31045 D9 -0.08150 0.00031 -0.05574 -0.00961 -0.06472 -0.14623 D10 -2.95651 -0.00022 0.05166 0.04104 0.09212 -2.86439 D11 0.43064 0.00002 0.13120 0.16204 0.29302 0.72366 D12 -2.76019 0.00040 0.15211 0.14644 0.29825 -2.46194 D13 -2.97644 0.00044 0.02396 0.11105 0.13531 -2.84113 D14 0.11591 0.00082 0.04486 0.09545 0.14053 0.25644 D15 3.13577 0.00057 0.01796 0.02234 0.04024 -3.10718 D16 -0.00775 0.00077 0.02251 0.02553 0.04807 0.04032 D17 0.04190 0.00017 -0.00246 0.03766 0.03523 0.07713 D18 -3.10162 0.00037 0.00208 0.04085 0.04306 -3.05855 D19 -3.08353 -0.00051 0.00049 -0.01076 -0.01031 -3.09384 D20 0.06501 -0.00058 -0.00778 -0.00918 -0.01703 0.04798 D21 0.01111 -0.00030 0.02001 -0.02571 -0.00569 0.00543 D22 -3.12353 -0.00037 0.01174 -0.02413 -0.01241 -3.13594 D23 -0.06856 0.00005 -0.01906 -0.02365 -0.04264 -0.11120 D24 3.11544 0.00019 0.00060 -0.01060 -0.00995 3.10549 D25 3.07501 -0.00016 -0.02375 -0.02694 -0.05060 3.02441 D26 -0.02418 -0.00002 -0.00409 -0.01388 -0.01791 -0.04208 D27 0.03947 -0.00008 0.02209 -0.00253 0.01961 0.05908 D28 -3.07018 -0.00027 0.01770 0.00113 0.01882 -3.05135 D29 3.13786 -0.00022 0.00208 -0.01584 -0.01367 3.12419 D30 0.02822 -0.00042 -0.00231 -0.01218 -0.01446 0.01376 D31 0.01088 -0.00008 -0.00509 0.01330 0.00816 0.01904 D32 -2.09263 0.00029 -0.02751 0.00266 -0.02499 -2.11762 D33 2.27210 0.00011 -0.03286 0.00125 -0.03153 2.24057 D34 3.12165 0.00012 -0.00083 0.00982 0.00898 3.13064 D35 1.01814 0.00049 -0.02325 -0.00082 -0.02417 0.99397 D36 -0.90031 0.00031 -0.02861 -0.00223 -0.03071 -0.93102 D37 -0.03673 0.00026 -0.01669 0.00155 -0.01515 -0.05188 D38 3.09820 0.00033 -0.00874 0.00005 -0.00870 3.08950 D39 2.04847 0.00006 0.00734 0.01333 0.02072 2.06919 D40 -1.09979 0.00013 0.01528 0.01183 0.02717 -1.07262 D41 -2.29775 -0.00014 0.01052 0.01294 0.02329 -2.27446 D42 0.83717 -0.00007 0.01846 0.01144 0.02974 0.86692 Item Value Threshold Converged? Maximum Force 0.004479 0.000450 NO RMS Force 0.000958 0.000300 NO Maximum Displacement 0.512535 0.001800 NO RMS Displacement 0.139997 0.001200 NO Predicted change in Energy=-3.211141D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072386 0.097456 -0.029320 2 6 0 0.082090 0.223788 1.469026 3 7 0 1.167818 -0.400139 2.107617 4 6 0 1.432569 -0.291554 3.469102 5 6 0 0.387169 -0.347524 4.441684 6 6 0 0.624958 -0.199926 5.818535 7 6 0 1.901455 -0.123902 6.289543 8 6 0 3.031038 -0.121247 5.353997 9 6 0 2.719876 -0.177765 3.925025 10 1 0 3.557566 -0.125144 3.238308 11 35 0 4.190968 -1.698397 5.826417 12 1 0 3.697157 0.724721 5.563391 13 1 0 2.118206 -0.092857 7.350076 14 1 0 -0.215843 -0.218845 6.499893 15 1 0 -0.620428 -0.515665 4.093466 16 1 0 1.960197 -0.620079 1.519766 17 8 0 -0.780079 0.780041 2.112983 18 1 0 -0.731597 0.710156 -0.428180 19 1 0 1.022853 0.414866 -0.465004 20 1 0 -0.095400 -0.945277 -0.311624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503693 0.000000 3 N 2.452360 1.405663 0.000000 4 C 3.773643 2.467727 1.391232 0.000000 5 C 4.504106 3.042395 2.461717 1.428954 0.000000 6 C 5.881426 4.403688 3.755755 2.486054 1.405008 7 C 6.581984 5.164142 4.254766 2.864061 2.399511 8 C 6.146670 4.889616 3.753446 2.477284 2.805986 9 C 4.766738 3.626443 2.400272 1.370391 2.395261 10 H 4.782617 3.915488 2.658003 2.143961 3.398379 11 Br 7.380884 6.290034 4.965318 3.891645 4.267461 12 H 6.694090 5.484840 4.427781 3.247649 3.655674 13 H 7.660097 6.231596 5.336763 3.946079 3.394125 14 H 6.543220 5.059082 4.608630 3.450832 2.148582 15 H 4.225313 2.815672 2.674840 2.157511 1.079250 16 H 2.545261 2.059605 1.010845 2.046028 3.329611 17 O 2.404596 1.211377 2.277533 2.807701 2.838436 18 H 1.086682 2.120855 3.357200 4.569009 5.107435 19 H 1.092684 2.159170 2.702522 4.017970 5.006088 20 H 1.093224 2.137506 2.783095 4.129883 4.814989 6 7 8 9 10 6 C 0.000000 7 C 1.362744 0.000000 8 C 2.451776 1.466701 0.000000 9 C 2.823924 2.502730 1.463549 0.000000 10 H 3.906833 3.471705 2.180226 1.084469 0.000000 11 Br 3.868062 2.816982 2.013956 2.844595 3.094290 12 H 3.218458 2.114711 1.096915 2.110404 2.479469 13 H 2.141698 1.082901 2.195086 3.478533 4.356539 14 H 1.082383 2.129839 3.444538 3.905134 4.988519 15 H 2.150939 3.366917 3.883003 3.361574 4.282457 16 H 4.520930 4.795875 4.012089 2.560864 2.397902 17 O 4.082349 5.044937 5.083415 4.055931 4.571748 18 H 6.456774 7.263361 6.948541 5.625963 5.704189 19 H 6.326069 6.832724 6.179077 4.743780 4.520055 20 H 6.217178 6.945321 6.523258 5.144321 5.159340 11 12 13 14 15 11 Br 0.000000 12 H 2.486872 0.000000 13 H 3.032431 2.520667 0.000000 14 H 4.697087 4.132665 2.487261 0.000000 15 H 5.248953 4.726603 4.276025 2.458186 0.000000 16 H 4.968536 4.601785 5.856232 5.449569 3.646157 17 O 6.681583 5.652789 6.048897 4.534436 2.372057 18 H 8.315813 7.450704 8.322708 7.009082 4.686179 19 H 7.354237 6.602231 7.907784 7.102516 4.934158 20 H 7.524339 7.189449 8.020493 6.851202 4.457021 16 17 18 19 20 16 H 0.000000 17 O 3.133904 0.000000 18 H 3.579073 2.542586 0.000000 19 H 2.426733 3.167007 1.779507 0.000000 20 H 2.772223 3.053560 1.777298 1.767485 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.515863 -1.314075 -0.105329 2 6 0 3.441728 -0.266362 -0.007228 3 7 0 2.130123 -0.748823 -0.158263 4 6 0 0.992062 0.029713 0.026738 5 6 0 0.918280 1.373509 -0.453549 6 6 0 -0.204048 2.192273 -0.243663 7 6 0 -1.330521 1.678652 0.325831 8 6 0 -1.350549 0.287499 0.790057 9 6 0 -0.120307 -0.490036 0.635401 10 1 0 -0.127218 -1.501677 1.026053 11 35 0 -2.833878 -0.643978 -0.203978 12 1 0 -1.702463 0.237179 1.827770 13 1 0 -2.237502 2.261945 0.424979 14 1 0 -0.182505 3.212497 -0.604541 15 1 0 1.762087 1.762414 -1.002660 16 1 0 2.008266 -1.744964 -0.037175 17 8 0 3.653360 0.915731 0.151839 18 1 0 5.471819 -0.861312 0.143734 19 1 0 4.322522 -2.151475 0.569459 20 1 0 4.557926 -1.706505 -1.124823 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9995270 0.3434709 0.3030771 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 821.1289222279 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 377 RedAO= T EigKep= 2.28D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147297/Gau-2843649.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003537 -0.001210 0.001217 Ang= -0.45 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) = -3014.23039121 A.U. after 14 cycles NFock= 14 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 0.000775387 0.000280227 -0.000379249 2 6 -0.005104567 0.000248180 0.001607816 3 7 0.001565444 0.001726713 -0.001226460 4 6 0.001115323 0.000472182 0.002989012 5 6 0.002770009 0.003240098 -0.006346176 6 6 -0.001650310 -0.001306515 0.001043355 7 6 0.000470453 -0.001432173 -0.000452700 8 6 -0.001309018 0.002540084 0.000237189 9 6 0.001345797 -0.001075690 0.000441865 10 1 -0.000595634 -0.000293552 -0.000119265 11 35 -0.000332609 -0.000111519 -0.000107097 12 1 0.000537053 -0.000621252 0.000110011 13 1 -0.000163992 0.000811689 -0.000022457 14 1 0.000026621 0.000089561 -0.000013925 15 1 -0.001889876 -0.000605964 -0.000370475 16 1 -0.000428756 -0.001732102 -0.000162671 17 8 0.002901550 -0.002200279 0.002609953 18 1 0.000023058 -0.000057740 0.000130815 19 1 0.000010411 0.000019513 -0.000034596 20 1 -0.000066342 0.000008540 0.000065052 ------------------------------------------------------------------- Cartesian Forces: Max 0.006346176 RMS 0.001602356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011683957 RMS 0.002279964 Search for a local minimum. Step number 11 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 11 10 DE= 1.31D-04 DEPred=-3.21D-04 R=-4.07D-01 Trust test=-4.07D-01 RLast= 5.13D-01 DXMaxT set to 3.57D-01 ITU= -1 1 1 1 1 1 1 0 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00391 0.00698 0.00950 0.01342 0.01621 Eigenvalues --- 0.01686 0.01793 0.01948 0.02026 0.02131 Eigenvalues --- 0.02154 0.02333 0.03943 0.04803 0.07211 Eigenvalues --- 0.07278 0.07526 0.11647 0.12736 0.13605 Eigenvalues --- 0.15342 0.15863 0.15957 0.16010 0.16020 Eigenvalues --- 0.16142 0.16460 0.17557 0.20234 0.22153 Eigenvalues --- 0.23130 0.23664 0.25120 0.25765 0.32203 Eigenvalues --- 0.34395 0.34418 0.34547 0.34897 0.35074 Eigenvalues --- 0.35208 0.35691 0.35736 0.35965 0.36022 Eigenvalues --- 0.39960 0.43335 0.44005 0.45625 0.45978 Eigenvalues --- 0.47077 0.51251 0.64975 1.02758 RFO step: Lambda=-7.30225209D-04 EMin= 3.91427402D-03 Quartic linear search produced a step of -0.52775. Iteration 1 RMS(Cart)= 0.05308744 RMS(Int)= 0.00134810 Iteration 2 RMS(Cart)= 0.00174063 RMS(Int)= 0.00034946 Iteration 3 RMS(Cart)= 0.00000259 RMS(Int)= 0.00034946 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84157 0.00019 -0.00028 0.00229 0.00201 2.84358 R2 2.05353 -0.00010 -0.00015 0.00031 0.00016 2.05369 R3 2.06487 0.00003 0.00012 -0.00065 -0.00053 2.06434 R4 2.06589 -0.00002 0.00015 -0.00004 0.00011 2.06601 R5 2.65632 -0.00144 -0.00081 0.00351 0.00270 2.65902 R6 2.28917 -0.00169 -0.00017 -0.00200 -0.00217 2.28700 R7 2.62905 -0.00236 -0.00287 0.00441 0.00154 2.63059 R8 1.91022 0.00014 -0.00076 0.00126 0.00050 1.91072 R9 2.70033 -0.00441 0.00099 -0.01026 -0.00918 2.69115 R10 2.58966 -0.00039 0.00428 -0.00380 0.00053 2.59020 R11 2.65508 -0.00003 -0.00189 0.00399 0.00213 2.65721 R12 2.03949 0.00198 0.00236 -0.00084 0.00152 2.04100 R13 2.57521 0.00034 -0.00007 0.00130 0.00118 2.57640 R14 2.04541 -0.00003 0.00030 -0.00098 -0.00067 2.04473 R15 2.77166 0.00047 -0.00015 -0.00140 -0.00164 2.77002 R16 2.04639 -0.00003 -0.00029 0.00049 0.00020 2.04659 R17 2.76571 0.00028 -0.00125 0.00236 0.00108 2.76679 R18 3.80583 -0.00013 0.00224 0.00743 0.00967 3.81550 R19 2.07287 -0.00013 -0.00123 0.00020 -0.00104 2.07183 R20 2.04935 -0.00040 -0.00055 -0.00088 -0.00143 2.04792 A1 1.89985 -0.00016 -0.00086 0.00072 -0.00015 1.89970 A2 1.94689 0.00010 0.00067 -0.00264 -0.00197 1.94493 A3 1.91605 -0.00008 0.00087 0.00024 0.00111 1.91716 A4 1.91073 0.00005 0.00010 0.00089 0.00099 1.91172 A5 1.90652 0.00004 -0.00130 0.00061 -0.00070 1.90582 A6 1.88347 0.00005 0.00050 0.00023 0.00073 1.88420 A7 2.00466 0.00238 -0.00368 0.00419 0.00051 2.00517 A8 2.16964 0.00353 -0.00034 0.00260 0.00227 2.17190 A9 2.10837 -0.00591 0.00418 -0.00720 -0.00302 2.10535 A10 2.16148 -0.01168 0.02214 -0.02861 -0.00477 2.15671 A11 2.02400 0.00619 0.00301 0.00310 0.00784 2.03184 A12 2.02297 0.00536 -0.00079 0.01210 0.01313 2.03610 A13 2.12210 -0.01032 0.00456 -0.01967 -0.01576 2.10633 A14 2.10694 0.00788 -0.00157 0.01559 0.01335 2.12029 A15 2.05335 0.00246 -0.00309 0.00645 0.00308 2.05643 A16 2.14011 0.00045 0.00227 0.00104 0.00348 2.14359 A17 2.05954 0.00004 -0.00652 0.01346 0.00679 2.06632 A18 2.08352 -0.00048 0.00427 -0.01461 -0.01050 2.07303 A19 2.09798 -0.00121 0.00219 -0.00629 -0.00396 2.09401 A20 2.07553 0.00063 -0.00080 0.00240 0.00166 2.07719 A21 2.10719 0.00061 -0.00050 0.00266 0.00221 2.10940 A22 2.09560 0.00030 -0.00246 0.00348 0.00090 2.09651 A23 2.12655 -0.00028 0.00019 0.00172 0.00185 2.12840 A24 2.06063 -0.00001 0.00225 -0.00458 -0.00238 2.05825 A25 2.04764 0.00022 0.00229 -0.00066 0.00173 2.04937 A26 1.86766 -0.00048 -0.01062 0.00617 -0.00436 1.86331 A27 1.92551 0.00040 0.00705 -0.00195 0.00520 1.93070 A28 1.89784 -0.00029 -0.00813 0.00311 -0.00496 1.89288 A29 1.92333 0.00009 0.00842 -0.00658 0.00195 1.92528 A30 1.78178 -0.00003 -0.00105 0.00072 -0.00042 1.78137 A31 2.12676 -0.00216 0.00038 -0.00469 -0.00419 2.12257 A32 2.11644 0.00058 -0.00108 0.00142 0.00024 2.11668 A33 2.03999 0.00158 0.00069 0.00327 0.00388 2.04386 D1 -3.02288 -0.00005 0.00743 -0.00981 -0.00238 -3.02525 D2 0.15329 -0.00002 0.00097 0.00382 0.00478 0.15807 D3 -0.91266 -0.00003 0.00740 -0.00989 -0.00249 -0.91514 D4 2.26351 -0.00000 0.00094 0.00374 0.00468 2.26818 D5 1.17424 0.00005 0.00903 -0.01113 -0.00210 1.17214 D6 -1.93278 0.00007 0.00257 0.00250 0.00506 -1.92772 D7 3.02861 -0.00006 0.02800 -0.02259 0.00517 3.03378 D8 0.31045 -0.00132 -0.05477 0.01003 -0.04450 0.26595 D9 -0.14623 0.00011 0.03416 -0.03549 -0.00158 -0.14781 D10 -2.86439 -0.00115 -0.04862 -0.00287 -0.05125 -2.91564 D11 0.72366 -0.00242 -0.15464 0.03266 -0.12191 0.60175 D12 -2.46194 -0.00185 -0.15740 0.09778 -0.05962 -2.52157 D13 -2.84113 -0.00098 -0.07141 -0.00190 -0.07330 -2.91444 D14 0.25644 -0.00041 -0.07416 0.06322 -0.01102 0.24543 D15 -3.10718 0.00030 -0.02123 0.05727 0.03554 -3.07163 D16 0.04032 0.00067 -0.02537 0.07921 0.05348 0.09381 D17 0.07713 -0.00040 -0.01859 -0.00618 -0.02479 0.05234 D18 -3.05855 -0.00003 -0.02273 0.01576 -0.00685 -3.06541 D19 -3.09384 -0.00035 0.00544 -0.04775 -0.04281 -3.13665 D20 0.04798 -0.00033 0.00899 -0.06443 -0.05584 -0.00786 D21 0.00543 -0.00012 0.00300 0.01422 0.01728 0.02271 D22 -3.13594 -0.00010 0.00655 -0.00246 0.00425 -3.13169 D23 -0.11120 0.00063 0.02250 -0.00731 0.01504 -0.09617 D24 3.10549 0.00022 0.00525 0.01115 0.01634 3.12183 D25 3.02441 0.00025 0.02671 -0.02945 -0.00291 3.02149 D26 -0.04208 -0.00016 0.00945 -0.01099 -0.00161 -0.04369 D27 0.05908 -0.00018 -0.01035 0.01279 0.00249 0.06157 D28 -3.05135 -0.00047 -0.00993 -0.01112 -0.02102 -3.07237 D29 3.12419 0.00023 0.00722 -0.00602 0.00113 3.12532 D30 0.01376 -0.00006 0.00763 -0.02994 -0.02238 -0.00862 D31 0.01904 -0.00040 -0.00431 -0.00526 -0.00949 0.00955 D32 -2.11762 0.00021 0.01319 -0.01389 -0.00065 -2.11827 D33 2.24057 0.00030 0.01664 -0.01695 -0.00034 2.24023 D34 3.13064 -0.00012 -0.00474 0.01787 0.01316 -3.13939 D35 0.99397 0.00049 0.01275 0.00924 0.02200 1.01598 D36 -0.93102 0.00057 0.01621 0.00618 0.02231 -0.90871 D37 -0.05188 0.00054 0.00800 -0.00887 -0.00096 -0.05283 D38 3.08950 0.00052 0.00459 0.00711 0.01155 3.10105 D39 2.06919 -0.00017 -0.01094 0.00141 -0.00954 2.05965 D40 -1.07262 -0.00019 -0.01434 0.01740 0.00297 -1.06965 D41 -2.27446 -0.00031 -0.01229 0.00056 -0.01166 -2.28612 D42 0.86692 -0.00033 -0.01570 0.01655 0.00085 0.86777 Item Value Threshold Converged? Maximum Force 0.011684 0.000450 NO RMS Force 0.002280 0.000300 NO Maximum Displacement 0.228298 0.001800 NO RMS Displacement 0.053127 0.001200 NO Predicted change in Energy=-5.502315D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048413 0.111752 -0.014109 2 6 0 0.070985 0.186721 1.488608 3 7 0 1.202130 -0.391718 2.093442 4 6 0 1.469362 -0.315335 3.457460 5 6 0 0.408635 -0.327356 4.407598 6 6 0 0.620816 -0.170266 5.788728 7 6 0 1.891055 -0.109958 6.280293 8 6 0 3.035792 -0.130824 5.364974 9 6 0 2.751011 -0.205226 3.930745 10 1 0 3.599484 -0.181315 3.256979 11 35 0 4.161404 -1.727000 5.876718 12 1 0 3.713783 0.704656 5.575494 13 1 0 2.092217 -0.052920 7.342924 14 1 0 -0.232387 -0.170784 6.454180 15 1 0 -0.598493 -0.485570 4.050984 16 1 0 1.988461 -0.582314 1.487063 17 8 0 -0.815355 0.659231 2.163729 18 1 0 -0.798188 0.685626 -0.381530 19 1 0 0.971282 0.504154 -0.447322 20 1 0 -0.057449 -0.928847 -0.332257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504755 0.000000 3 N 2.454856 1.407091 0.000000 4 C 3.775353 2.466556 1.392046 0.000000 5 C 4.458034 2.983083 2.447262 1.424095 0.000000 6 C 5.837816 4.349803 3.747279 2.485133 1.406136 7 C 6.562316 5.134289 4.252497 2.861537 2.398295 8 C 6.157744 4.890515 3.759429 2.475148 2.803061 9 C 4.792326 3.646944 2.410289 1.370674 2.393539 10 H 4.836942 3.963949 2.673087 2.143729 3.395109 11 Br 7.416168 6.296775 4.985325 3.884932 4.266215 12 H 6.710450 5.499170 4.431154 3.250212 3.654180 13 H 7.637421 6.198051 5.335176 3.943811 3.394983 14 H 6.480543 4.987660 4.595942 3.449228 2.150331 15 H 4.159358 2.732389 2.661394 2.158072 1.080052 16 H 2.549320 2.065945 1.011108 2.055044 3.330221 17 O 2.405994 1.210228 2.275890 2.800616 2.739791 18 H 1.086768 2.121740 3.359677 4.569634 5.041656 19 H 1.092401 2.158500 2.703952 4.020816 4.957643 20 H 1.093284 2.139284 2.785510 4.131526 4.800547 6 7 8 9 10 6 C 0.000000 7 C 1.363371 0.000000 8 C 2.452189 1.465834 0.000000 9 C 2.826845 2.503793 1.464121 0.000000 10 H 3.909263 3.473363 2.182646 1.083715 0.000000 11 Br 3.868711 2.816413 2.019074 2.844612 3.093207 12 H 3.221397 2.117233 1.096366 2.111875 2.484657 13 H 2.143436 1.083007 2.192872 3.478530 4.356981 14 H 1.082027 2.131417 3.445135 3.907630 4.990535 15 H 2.146133 3.362849 3.880779 3.363366 4.283226 16 H 4.532610 4.817433 4.042145 2.587520 2.426685 17 O 3.986386 4.986222 5.069862 4.072910 4.625205 18 H 6.388912 7.228061 6.956171 5.655630 5.773202 19 H 6.282195 6.817912 6.200660 4.778925 4.593382 20 H 6.204993 6.942123 6.531725 5.155993 5.178280 11 12 13 14 15 11 Br 0.000000 12 H 2.490794 0.000000 13 H 3.038723 2.515394 0.000000 14 H 4.696878 4.136513 2.491494 0.000000 15 H 5.247006 4.726150 4.273638 2.451220 0.000000 16 H 5.030016 4.620422 5.880657 5.456534 3.643539 17 O 6.651956 5.670564 5.982074 4.408713 2.217956 18 H 8.341702 7.472910 8.280525 6.912344 4.588982 19 H 7.426197 6.620862 7.890168 7.038117 4.866056 20 H 7.548983 7.196669 8.018524 6.830885 4.438696 16 17 18 19 20 16 H 0.000000 17 O 3.140174 0.000000 18 H 3.586743 2.545453 0.000000 19 H 2.440678 3.167602 1.779968 0.000000 20 H 2.759667 3.053908 1.776976 1.767773 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.539902 -1.279869 -0.077794 2 6 0 3.437724 -0.256757 -0.025500 3 7 0 2.136016 -0.783581 -0.114482 4 6 0 0.983603 -0.017980 0.039118 5 6 0 0.942813 1.332357 -0.411405 6 6 0 -0.166973 2.171068 -0.206085 7 6 0 -1.307054 1.669005 0.347926 8 6 0 -1.352895 0.275783 0.801246 9 6 0 -0.137266 -0.524878 0.643647 10 1 0 -0.164506 -1.542375 1.015664 11 35 0 -2.845491 -0.620389 -0.221344 12 1 0 -1.715656 0.217574 1.834220 13 1 0 -2.201086 2.269404 0.462521 14 1 0 -0.124608 3.193251 -0.558404 15 1 0 1.793804 1.719169 -0.952426 16 1 0 2.042507 -1.779204 0.034946 17 8 0 3.615875 0.938358 0.042421 18 1 0 5.487738 -0.785000 0.116565 19 1 0 4.384120 -2.072455 0.657650 20 1 0 4.571633 -1.740917 -1.068601 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0402494 0.3426387 0.3032562 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 821.8149789740 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 377 RedAO= T EigKep= 2.27D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/147297/Gau-2843649.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999980 -0.005773 -0.001115 0.002216 Ang= -0.72 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001061 0.000255 0.001031 Ang= -0.17 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) = -3014.23098220 A.U. after 13 cycles NFock= 13 Conv=0.41D-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 0.000704367 0.000639423 0.000287308 2 6 -0.001344025 -0.003447292 0.000306205 3 7 0.001357913 0.001025322 -0.000921726 4 6 0.000754427 0.006012677 -0.001076434 5 6 -0.001589037 -0.001413516 -0.000033494 6 6 0.001047147 -0.001415171 0.000446503 7 6 -0.000592518 0.000789778 0.000160169 8 6 -0.000419556 0.000960411 -0.000851173 9 6 0.000550512 -0.002981256 0.000189053 10 1 -0.000077783 0.000239070 -0.000222169 11 35 -0.000698522 0.000567922 -0.000219089 12 1 0.000521001 -0.000631292 0.000286272 13 1 -0.000281997 -0.000145152 -0.000029003 14 1 -0.000102950 0.000391812 0.000019869 15 1 -0.000144674 -0.000640365 -0.000344678 16 1 -0.000445525 -0.001293942 0.000408069 17 8 0.000688162 0.001279847 0.001405433 18 1 0.000078319 -0.000043252 0.000124836 19 1 0.000058791 0.000097358 -0.000174941 20 1 -0.000064052 0.000007618 0.000238990 ------------------------------------------------------------------- Cartesian Forces: Max 0.006012677 RMS 0.001190676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004011248 RMS 0.000819650 Search for a local minimum. Step number 12 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 11 10 12 DE= -4.60D-04 DEPred=-5.50D-04 R= 8.36D-01 TightC=F SS= 1.41D+00 RLast= 4.02D-01 DXNew= 6.0000D-01 1.2058D+00 Trust test= 8.36D-01 RLast= 4.02D-01 DXMaxT set to 6.00D-01 ITU= 1 -1 1 1 1 1 1 1 0 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00272 0.00698 0.01013 0.01437 0.01648 Eigenvalues --- 0.01722 0.01794 0.01945 0.02017 0.02138 Eigenvalues --- 0.02324 0.03213 0.04413 0.05548 0.07232 Eigenvalues --- 0.07287 0.07547 0.11724 0.13078 0.13997 Eigenvalues --- 0.15456 0.15918 0.15960 0.16016 0.16021 Eigenvalues --- 0.16143 0.16516 0.17568 0.20278 0.22193 Eigenvalues --- 0.23142 0.23696 0.25112 0.25381 0.32018 Eigenvalues --- 0.33979 0.34400 0.34422 0.34575 0.34997 Eigenvalues --- 0.35211 0.35694 0.35746 0.35895 0.36002 Eigenvalues --- 0.37306 0.42860 0.43556 0.44716 0.46048 Eigenvalues --- 0.47061 0.51178 0.53566 1.03002 RFO step: Lambda=-4.06084599D-04 EMin= 2.71718139D-03 Quartic linear search produced a step of 0.00343. Iteration 1 RMS(Cart)= 0.04940981 RMS(Int)= 0.00121434 Iteration 2 RMS(Cart)= 0.00207218 RMS(Int)= 0.00005705 Iteration 3 RMS(Cart)= 0.00000357 RMS(Int)= 0.00005703 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84358 -0.00052 0.00001 -0.00188 -0.00187 2.84171 R2 2.05369 -0.00013 0.00000 -0.00002 -0.00002 2.05367 R3 2.06434 0.00015 -0.00000 0.00003 0.00003 2.06436 R4 2.06601 -0.00007 -0.00000 -0.00024 -0.00024 2.06577 R5 2.65902 -0.00164 0.00001 -0.00341 -0.00340 2.65562 R6 2.28700 0.00078 -0.00001 0.00143 0.00143 2.28843 R7 2.63059 -0.00174 0.00002 0.00078 0.00081 2.63139 R8 1.91072 -0.00035 0.00001 -0.00031 -0.00030 1.91041 R9 2.69115 0.00078 -0.00004 -0.00066 -0.00070 2.69045 R10 2.59020 -0.00057 -0.00003 -0.00269 -0.00272 2.58748 R11 2.65721 -0.00003 0.00002 0.00081 0.00082 2.65804 R12 2.04100 0.00034 -0.00001 -0.00013 -0.00014 2.04086 R13 2.57640 -0.00073 0.00000 -0.00114 -0.00114 2.57526 R14 2.04473 0.00009 -0.00000 0.00008 0.00007 2.04481 R15 2.77002 0.00060 -0.00000 0.00140 0.00140 2.77142 R16 2.04659 -0.00009 0.00000 0.00003 0.00003 2.04662 R17 2.76679 -0.00026 0.00001 0.00092 0.00094 2.76773 R18 3.81550 -0.00089 0.00002 -0.00553 -0.00551 3.80999 R19 2.07183 -0.00010 0.00000 0.00055 0.00056 2.07239 R20 2.04792 0.00008 -0.00000 -0.00020 -0.00020 2.04773 A1 1.89970 -0.00014 0.00001 0.00072 0.00072 1.90042 A2 1.94493 0.00029 -0.00001 -0.00103 -0.00104 1.94389 A3 1.91716 -0.00035 -0.00000 -0.00132 -0.00133 1.91584 A4 1.91172 -0.00003 0.00000 0.00033 0.00033 1.91205 A5 1.90582 0.00013 0.00001 0.00110 0.00111 1.90693 A6 1.88420 0.00011 -0.00000 0.00024 0.00024 1.88444 A7 2.00517 0.00041 0.00003 0.00528 0.00530 2.01047 A8 2.17190 0.00122 0.00001 0.00276 0.00277 2.17467 A9 2.10535 -0.00159 -0.00004 -0.00790 -0.00794 2.09741 A10 2.15671 -0.00401 -0.00016 -0.03004 -0.03046 2.12624 A11 2.03184 0.00224 0.00001 0.00947 0.00920 2.04103 A12 2.03610 0.00183 0.00005 0.00803 0.00781 2.04391 A13 2.10633 -0.00265 -0.00008 -0.01444 -0.01455 2.09178 A14 2.12029 0.00181 0.00006 0.01043 0.01046 2.13074 A15 2.05643 0.00087 0.00003 0.00427 0.00423 2.06066 A16 2.14359 -0.00044 -0.00000 -0.00154 -0.00159 2.14201 A17 2.06632 -0.00010 0.00007 0.00255 0.00262 2.06894 A18 2.07303 0.00054 -0.00006 -0.00120 -0.00126 2.07177 A19 2.09401 -0.00009 -0.00003 -0.00217 -0.00221 2.09180 A20 2.07719 0.00005 0.00001 0.00154 0.00156 2.07875 A21 2.10940 0.00005 0.00001 0.00032 0.00034 2.10974 A22 2.09651 0.00011 0.00002 0.00191 0.00190 2.09841 A23 2.12840 -0.00034 0.00001 -0.00172 -0.00173 2.12667 A24 2.05825 0.00022 -0.00002 -0.00026 -0.00029 2.05796 A25 2.04937 0.00046 -0.00001 0.00003 0.00001 2.04937 A26 1.86331 -0.00056 0.00005 0.00338 0.00341 1.86672 A27 1.93070 0.00017 -0.00003 -0.00274 -0.00276 1.92794 A28 1.89288 -0.00013 0.00004 0.00476 0.00478 1.89766 A29 1.92528 0.00003 -0.00005 -0.00391 -0.00397 1.92131 A30 1.78137 -0.00009 0.00001 -0.00111 -0.00109 1.78027 A31 2.12257 -0.00089 -0.00002 -0.00339 -0.00342 2.11915 A32 2.11668 0.00023 0.00001 0.00097 0.00099 2.11767 A33 2.04386 0.00066 0.00001 0.00245 0.00246 2.04632 D1 -3.02525 0.00039 -0.00006 -0.00181 -0.00186 -3.02711 D2 0.15807 -0.00051 0.00001 -0.00536 -0.00536 0.15271 D3 -0.91514 0.00044 -0.00006 -0.00157 -0.00163 -0.91677 D4 2.26818 -0.00046 0.00001 -0.00513 -0.00512 2.26306 D5 1.17214 0.00052 -0.00007 -0.00279 -0.00286 1.16928 D6 -1.92772 -0.00037 0.00000 -0.00635 -0.00635 -1.93408 D7 3.03378 0.00009 -0.00016 -0.01456 -0.01470 3.01908 D8 0.26595 -0.00059 0.00020 0.02161 0.02180 0.28775 D9 -0.14781 0.00103 -0.00023 -0.01089 -0.01111 -0.15892 D10 -2.91564 0.00035 0.00014 0.02528 0.02539 -2.89024 D11 0.60175 0.00065 0.00059 0.09455 0.09509 0.69684 D12 -2.52157 -0.00072 0.00082 0.07668 0.07749 -2.44408 D13 -2.91444 0.00141 0.00021 0.05856 0.05879 -2.85565 D14 0.24543 0.00004 0.00044 0.04069 0.04119 0.28661 D15 -3.07163 -0.00062 0.00026 0.00487 0.00524 -3.06639 D16 0.09381 -0.00045 0.00035 0.01444 0.01490 0.10870 D17 0.05234 0.00072 0.00004 0.02217 0.02222 0.07456 D18 -3.06541 0.00089 0.00012 0.03174 0.03187 -3.03353 D19 -3.13665 0.00032 -0.00018 0.00385 0.00381 -3.13284 D20 -0.00786 0.00065 -0.00025 0.00723 0.00709 -0.00077 D21 0.02271 -0.00098 0.00004 -0.01333 -0.01330 0.00941 D22 -3.13169 -0.00065 -0.00003 -0.00995 -0.01002 3.14148 D23 -0.09617 -0.00001 -0.00009 -0.01418 -0.01423 -0.11040 D24 3.12183 -0.00021 0.00002 -0.00970 -0.00966 3.11217 D25 3.02149 -0.00019 -0.00018 -0.02374 -0.02385 2.99764 D26 -0.04369 -0.00040 -0.00007 -0.01926 -0.01928 -0.06297 D27 0.06157 -0.00039 0.00008 -0.00251 -0.00243 0.05914 D28 -3.07237 0.00006 -0.00001 0.00838 0.00836 -3.06401 D29 3.12532 -0.00018 -0.00004 -0.00702 -0.00703 3.11829 D30 -0.00862 0.00027 -0.00013 0.00386 0.00376 -0.00487 D31 0.00955 0.00016 -0.00000 0.01047 0.01046 0.02001 D32 -2.11827 0.00047 -0.00009 0.00150 0.00141 -2.11686 D33 2.24023 0.00078 -0.00011 0.00231 0.00221 2.24244 D34 -3.13939 -0.00027 0.00008 0.00001 0.00008 -3.13931 D35 1.01598 0.00003 -0.00001 -0.00896 -0.00897 1.00701 D36 -0.90871 0.00034 -0.00003 -0.00815 -0.00817 -0.91688 D37 -0.05283 0.00057 -0.00006 -0.00219 -0.00223 -0.05507 D38 3.10105 0.00025 0.00001 -0.00542 -0.00538 3.09567 D39 2.05965 0.00005 0.00004 0.00615 0.00619 2.06585 D40 -1.06965 -0.00027 0.00010 0.00292 0.00305 -1.06660 D41 -2.28612 -0.00011 0.00004 0.00539 0.00542 -2.28070 D42 0.86777 -0.00043 0.00010 0.00216 0.00228 0.87004 Item Value Threshold Converged? Maximum Force 0.004011 0.000450 NO RMS Force 0.000820 0.000300 NO Maximum Displacement 0.170678 0.001800 NO RMS Displacement 0.049407 0.001200 NO Predicted change in Energy=-2.082089D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038854 0.132055 0.002155 2 6 0 0.102503 0.205387 1.502782 3 7 0 1.204834 -0.441419 2.087040 4 6 0 1.479098 -0.339608 3.448434 5 6 0 0.412108 -0.370803 4.390533 6 6 0 0.610446 -0.184702 5.770559 7 6 0 1.875984 -0.092732 6.267638 8 6 0 3.028620 -0.112631 5.361069 9 6 0 2.755843 -0.207676 3.925216 10 1 0 3.607199 -0.178057 3.255495 11 35 0 4.178637 -1.676269 5.906406 12 1 0 3.690096 0.738406 5.563188 13 1 0 2.068481 -0.020443 7.330964 14 1 0 -0.246485 -0.192647 6.431218 15 1 0 -0.586115 -0.575889 4.032989 16 1 0 1.978124 -0.669635 1.477161 17 8 0 -0.732217 0.736198 2.201326 18 1 0 -0.778962 0.757240 -0.346215 19 1 0 0.974049 0.466337 -0.452858 20 1 0 -0.138140 -0.900405 -0.310399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503766 0.000000 3 N 2.456649 1.405293 0.000000 4 C 3.764786 2.444912 1.392473 0.000000 5 C 4.432837 2.960904 2.437105 1.423724 0.000000 6 C 5.805303 4.315565 3.739988 2.484112 1.406572 7 C 6.533135 5.092933 4.248461 2.857687 2.396619 8 C 6.141379 4.852801 3.762122 2.471985 2.802629 9 C 4.784126 3.616494 2.416435 1.369236 2.395042 10 H 4.838748 3.937249 2.684401 2.142928 3.396185 11 Br 7.434246 6.288672 4.995590 3.887904 4.264839 12 H 6.680144 5.444431 4.433071 3.243888 3.653857 13 H 7.606187 6.154980 5.331214 3.939959 3.393002 14 H 6.443579 4.956784 4.586949 3.449092 2.151716 15 H 4.139976 2.736153 2.648074 2.159314 1.079976 16 H 2.564979 2.069849 1.010947 2.060064 3.321061 17 O 2.407467 1.210984 2.269804 2.757273 2.706946 18 H 1.086757 2.121394 3.360499 4.549865 5.012774 19 H 1.092415 2.156899 2.707095 4.015558 4.947223 20 H 1.093156 2.137361 2.786030 4.130228 4.762564 6 7 8 9 10 6 C 0.000000 7 C 1.362766 0.000000 8 C 2.453659 1.466572 0.000000 9 C 2.829937 2.504856 1.464620 0.000000 10 H 3.912304 3.475254 2.184599 1.083610 0.000000 11 Br 3.869781 2.817851 2.016158 2.847142 3.098146 12 H 3.221703 2.116138 1.096661 2.109704 2.484396 13 H 2.141894 1.083025 2.193366 3.479459 4.359121 14 H 1.082065 2.131107 3.446438 3.910786 4.993627 15 H 2.145679 3.359915 3.878752 3.363909 4.283299 16 H 4.531994 4.826170 4.061839 2.609833 2.461302 17 O 3.923038 4.901504 4.984816 4.003657 4.558253 18 H 6.342920 7.177342 6.915739 5.627703 5.752000 19 H 6.267933 6.803757 6.193401 4.774581 4.593540 20 H 6.168522 6.926731 6.543279 5.176432 5.221585 11 12 13 14 15 11 Br 0.000000 12 H 2.487393 0.000000 13 H 3.037084 2.516051 0.000000 14 H 4.696622 4.137270 2.489631 0.000000 15 H 5.236734 4.728093 4.269900 2.452290 0.000000 16 H 5.047156 4.648553 5.890384 5.451522 3.621653 17 O 6.607882 5.555086 5.893183 4.357830 2.257855 18 H 8.342363 7.409040 8.225071 6.864359 4.581686 19 H 7.436423 6.606341 7.875444 7.022426 4.862424 20 H 7.608232 7.200008 8.002121 6.779533 4.378472 16 17 18 19 20 16 H 0.000000 17 O 3.137951 0.000000 18 H 3.600305 2.548056 0.000000 19 H 2.454297 3.166838 1.780181 0.000000 20 H 2.779784 3.056168 1.777561 1.767835 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.553034 -1.246159 -0.077307 2 6 0 3.423030 -0.256480 -0.007036 3 7 0 2.139059 -0.801501 -0.177974 4 6 0 0.987792 -0.039435 0.003185 5 6 0 0.949326 1.306947 -0.458080 6 6 0 -0.146906 2.158097 -0.229469 7 6 0 -1.280387 1.665071 0.344359 8 6 0 -1.334603 0.269448 0.791716 9 6 0 -0.127519 -0.541751 0.618462 10 1 0 -0.156209 -1.559400 0.989647 11 35 0 -2.852730 -0.608313 -0.203130 12 1 0 -1.680208 0.213118 1.830971 13 1 0 -2.167881 2.272804 0.470683 14 1 0 -0.102529 3.179895 -0.582773 15 1 0 1.784154 1.679444 -1.033108 16 1 0 2.049277 -1.803219 -0.075432 17 8 0 3.562570 0.937007 0.143299 18 1 0 5.479686 -0.741019 0.181906 19 1 0 4.390854 -2.084706 0.603799 20 1 0 4.631854 -1.645942 -1.091679 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0698834 0.3434601 0.3045841 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 822.9826662092 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 377 RedAO= T EigKep= 2.23D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147297/Gau-2843649.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.001344 -0.000223 0.000282 Ang= -0.16 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3014.23129045 A.U. after 12 cycles NFock= 12 Conv=0.79D-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 0.000372343 0.000613920 0.000252461 2 6 -0.000826230 -0.003035245 -0.000098243 3 7 0.001513846 0.001771943 -0.001233106 4 6 0.001435588 0.003420283 0.000225863 5 6 -0.001344202 -0.000358911 0.000153302 6 6 0.000577345 -0.001066854 0.000384356 7 6 -0.000394558 0.000131498 -0.000034774 8 6 -0.000140466 0.001793526 -0.000638503 9 6 -0.000355075 -0.002642282 -0.000133414 10 1 -0.000042078 0.000161498 -0.000197813 11 35 -0.000505377 0.000130624 -0.000106885 12 1 0.000437177 -0.000614461 0.000313963 13 1 -0.000184345 0.000055281 -0.000039733 14 1 -0.000077278 0.000311497 0.000006843 15 1 -0.000050595 -0.000696653 -0.000305673 16 1 -0.000402895 -0.001120348 0.000205487 17 8 -0.000041861 0.001182707 0.001209872 18 1 0.000055965 -0.000081211 0.000027232 19 1 0.000041344 0.000062237 -0.000111695 20 1 -0.000068649 -0.000019047 0.000120459 ------------------------------------------------------------------- Cartesian Forces: Max 0.003420283 RMS 0.000929894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002717240 RMS 0.000584252 Search for a local minimum. Step number 13 out of a maximum of 105 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 11 10 12 13 DE= -3.08D-04 DEPred=-2.08D-04 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 1.0091D+00 4.9572D-01 Trust test= 1.48D+00 RLast= 1.65D-01 DXMaxT set to 6.00D-01 ITU= 1 1 -1 1 1 1 1 1 1 0 1 -1 0 Eigenvalues --- 0.00454 0.00699 0.00812 0.01435 0.01648 Eigenvalues --- 0.01708 0.01794 0.01970 0.02024 0.02144 Eigenvalues --- 0.02323 0.02621 0.03968 0.04813 0.07228 Eigenvalues --- 0.07297 0.07531 0.11700 0.12944 0.13896 Eigenvalues --- 0.15324 0.15910 0.15952 0.16008 0.16021 Eigenvalues --- 0.16121 0.16481 0.17424 0.20058 0.21924 Eigenvalues --- 0.22660 0.23217 0.23987 0.25188 0.28750 Eigenvalues --- 0.32693 0.34402 0.34421 0.34558 0.34987 Eigenvalues --- 0.35209 0.35587 0.35695 0.35748 0.35996 Eigenvalues --- 0.36098 0.42673 0.43622 0.44509 0.46012 Eigenvalues --- 0.47383 0.50473 0.53452 1.04057 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 RFO step: Lambda=-6.71557243D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.77616 -0.77616 Iteration 1 RMS(Cart)= 0.05866886 RMS(Int)= 0.00117028 Iteration 2 RMS(Cart)= 0.00175103 RMS(Int)= 0.00016002 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00016002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84171 -0.00033 -0.00145 -0.00014 -0.00159 2.84012 R2 2.05367 -0.00010 -0.00002 0.00005 0.00003 2.05371 R3 2.06436 0.00010 0.00002 -0.00031 -0.00029 2.06407 R4 2.06577 -0.00001 -0.00019 0.00011 -0.00008 2.06569 R5 2.65562 -0.00080 -0.00264 -0.00038 -0.00301 2.65261 R6 2.28843 0.00125 0.00111 0.00134 0.00244 2.29087 R7 2.63139 -0.00045 0.00063 0.00179 0.00241 2.63381 R8 1.91041 -0.00018 -0.00024 -0.00025 -0.00049 1.90993 R9 2.69045 0.00077 -0.00054 0.00262 0.00201 2.69246 R10 2.58748 -0.00108 -0.00211 -0.00611 -0.00827 2.57922 R11 2.65804 -0.00009 0.00064 0.00150 0.00214 2.66017 R12 2.04086 0.00028 -0.00011 -0.00030 -0.00042 2.04044 R13 2.57526 -0.00043 -0.00089 -0.00042 -0.00126 2.57400 R14 2.04481 0.00006 0.00006 -0.00020 -0.00015 2.04466 R15 2.77142 0.00046 0.00108 0.00069 0.00182 2.77324 R16 2.04662 -0.00007 0.00003 -0.00001 0.00001 2.04663 R17 2.76773 -0.00004 0.00073 0.00016 0.00090 2.76863 R18 3.80999 -0.00042 -0.00428 0.00905 0.00477 3.81476 R19 2.07239 -0.00016 0.00043 -0.00228 -0.00185 2.07054 R20 2.04773 0.00009 -0.00015 0.00093 0.00078 2.04850 A1 1.90042 -0.00000 0.00056 0.00068 0.00124 1.90166 A2 1.94389 0.00017 -0.00081 -0.00166 -0.00247 1.94141 A3 1.91584 -0.00021 -0.00103 0.00020 -0.00083 1.91500 A4 1.91205 -0.00004 0.00026 0.00040 0.00066 1.91271 A5 1.90693 0.00002 0.00086 -0.00112 -0.00026 1.90667 A6 1.88444 0.00007 0.00019 0.00150 0.00169 1.88613 A7 2.01047 0.00048 0.00411 0.00300 0.00706 2.01753 A8 2.17467 0.00053 0.00215 0.00155 0.00365 2.17832 A9 2.09741 -0.00098 -0.00616 -0.00403 -0.01025 2.08717 A10 2.12624 -0.00272 -0.02365 -0.00996 -0.03421 2.09204 A11 2.04103 0.00159 0.00714 0.01968 0.02619 2.06722 A12 2.04391 0.00130 0.00606 0.02193 0.02738 2.07128 A13 2.09178 -0.00201 -0.01130 -0.00784 -0.01905 2.07273 A14 2.13074 0.00126 0.00812 0.00273 0.01091 2.14166 A15 2.06066 0.00074 0.00329 0.00511 0.00793 2.06859 A16 2.14201 -0.00034 -0.00123 -0.00344 -0.00508 2.13693 A17 2.06894 -0.00015 0.00203 0.00039 0.00246 2.07139 A18 2.07177 0.00049 -0.00098 0.00252 0.00160 2.07336 A19 2.09180 -0.00021 -0.00172 -0.00199 -0.00389 2.08791 A20 2.07875 0.00012 0.00121 0.00095 0.00223 2.08098 A21 2.10974 0.00011 0.00026 0.00150 0.00186 2.11160 A22 2.09841 0.00019 0.00148 0.00277 0.00406 2.10247 A23 2.12667 -0.00028 -0.00134 -0.00089 -0.00221 2.12446 A24 2.05796 0.00008 -0.00023 -0.00200 -0.00220 2.05576 A25 2.04937 0.00020 0.00001 -0.00010 -0.00036 2.04901 A26 1.86672 -0.00053 0.00265 -0.01321 -0.01054 1.85618 A27 1.92794 0.00021 -0.00215 0.01174 0.00961 1.93755 A28 1.89766 -0.00010 0.00371 -0.00719 -0.00346 1.89420 A29 1.92131 0.00019 -0.00308 0.01015 0.00707 1.92838 A30 1.78027 -0.00004 -0.00085 -0.00324 -0.00406 1.77622 A31 2.11915 -0.00056 -0.00265 -0.00253 -0.00548 2.11367 A32 2.11767 0.00011 0.00077 0.00140 0.00229 2.11996 A33 2.04632 0.00045 0.00191 0.00119 0.00323 2.04955 D1 -3.02711 0.00026 -0.00144 0.00637 0.00496 -3.02215 D2 0.15271 -0.00037 -0.00416 -0.00940 -0.01360 0.13912 D3 -0.91677 0.00031 -0.00126 0.00626 0.00504 -0.91173 D4 2.26306 -0.00032 -0.00398 -0.00951 -0.01352 2.24953 D5 1.16928 0.00036 -0.00222 0.00721 0.00503 1.17431 D6 -1.93408 -0.00027 -0.00493 -0.00857 -0.01353 -1.94761 D7 3.01908 0.00021 -0.01141 0.03599 0.02467 3.04375 D8 0.28775 -0.00062 0.01692 -0.05532 -0.03838 0.24937 D9 -0.15892 0.00085 -0.00862 0.05114 0.04249 -0.11642 D10 -2.89024 0.00002 0.01971 -0.04018 -0.02056 -2.91080 D11 0.69684 -0.00004 0.07380 -0.03723 0.03647 0.73331 D12 -2.44408 -0.00080 0.06014 -0.04685 0.01327 -2.43081 D13 -2.85565 0.00085 0.04563 0.05371 0.09936 -2.75629 D14 0.28661 0.00009 0.03197 0.04409 0.07616 0.36277 D15 -3.06639 -0.00025 0.00407 0.02928 0.03360 -3.03279 D16 0.10870 -0.00004 0.01156 0.04785 0.05969 0.16840 D17 0.07456 0.00048 0.01724 0.03851 0.05582 0.13038 D18 -3.03353 0.00069 0.02474 0.05709 0.08191 -2.95163 D19 -3.13284 -0.00003 0.00296 -0.03339 -0.03010 3.12024 D20 -0.00077 0.00028 0.00550 -0.02527 -0.01950 -0.02028 D21 0.00941 -0.00078 -0.01032 -0.04284 -0.05323 -0.04382 D22 3.14148 -0.00046 -0.00778 -0.03472 -0.04264 3.09884 D23 -0.11040 0.00008 -0.01105 -0.00269 -0.01353 -0.12393 D24 3.11217 -0.00011 -0.00750 -0.00906 -0.01643 3.09575 D25 2.99764 -0.00015 -0.01851 -0.02133 -0.03963 2.95801 D26 -0.06297 -0.00034 -0.01497 -0.02770 -0.04253 -0.10550 D27 0.05914 -0.00027 -0.00188 -0.02715 -0.02896 0.03019 D28 -3.06401 -0.00001 0.00649 -0.01962 -0.01314 -3.07715 D29 3.11829 -0.00007 -0.00546 -0.02070 -0.02599 3.09230 D30 -0.00487 0.00018 0.00292 -0.01317 -0.01017 -0.01504 D31 0.02001 -0.00001 0.00812 0.02205 0.03012 0.05013 D32 -2.11686 0.00041 0.00109 0.04230 0.04334 -2.07352 D33 2.24244 0.00063 0.00171 0.04738 0.04907 2.29151 D34 -3.13931 -0.00025 0.00006 0.01482 0.01491 -3.12440 D35 1.00701 0.00016 -0.00696 0.03507 0.02813 1.03514 D36 -0.91688 0.00039 -0.00634 0.04015 0.03386 -0.88302 D37 -0.05507 0.00056 -0.00173 0.01423 0.01248 -0.04259 D38 3.09567 0.00026 -0.00417 0.00642 0.00230 3.09798 D39 2.06585 -0.00008 0.00481 -0.00934 -0.00458 2.06127 D40 -1.06660 -0.00038 0.00237 -0.01715 -0.01476 -1.08136 D41 -2.28070 -0.00008 0.00421 -0.01180 -0.00763 -2.28832 D42 0.87004 -0.00038 0.00177 -0.01961 -0.01781 0.85224 Item Value Threshold Converged? Maximum Force 0.002717 0.000450 NO RMS Force 0.000584 0.000300 NO Maximum Displacement 0.233106 0.001800 NO RMS Displacement 0.059284 0.001200 NO Predicted change in Energy=-3.573199D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008079 0.154677 0.029259 2 6 0 0.137257 0.221942 1.525111 3 7 0 1.240751 -0.453570 2.069494 4 6 0 1.512978 -0.352490 3.432658 5 6 0 0.428830 -0.417374 4.354851 6 6 0 0.597184 -0.196405 5.734871 7 6 0 1.851667 -0.052877 6.245739 8 6 0 3.023262 -0.089344 5.362737 9 6 0 2.779375 -0.219350 3.923943 10 1 0 3.642174 -0.204574 3.267847 11 35 0 4.142436 -1.656609 5.967894 12 1 0 3.692974 0.754282 5.563500 13 1 0 2.024123 0.059488 7.309033 14 1 0 -0.269191 -0.216236 6.382712 15 1 0 -0.546982 -0.699243 3.988499 16 1 0 1.982121 -0.744328 1.447139 17 8 0 -0.640531 0.789010 2.262062 18 1 0 -0.802400 0.807033 -0.284801 19 1 0 0.934819 0.459464 -0.461954 20 1 0 -0.215968 -0.870790 -0.275894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502925 0.000000 3 N 2.460082 1.403698 0.000000 4 C 3.755671 2.421015 1.393751 0.000000 5 C 4.383493 2.915676 2.425568 1.424789 0.000000 6 C 5.746678 4.255423 3.730323 2.482585 1.407703 7 C 6.487413 5.029817 4.239670 2.849194 2.394323 8 C 6.131628 4.811787 3.762374 2.464835 2.802591 9 C 4.794636 3.595819 2.420992 1.364862 2.397906 10 H 4.881000 3.937447 2.695344 2.140682 3.398888 11 Br 7.459293 6.269668 5.006456 3.878427 4.234204 12 H 6.675762 5.406949 4.436258 3.243118 3.672635 13 H 7.554376 6.086083 5.322562 3.931574 3.391098 14 H 6.370308 4.894230 4.576036 3.449277 2.154046 15 H 4.088136 2.717544 2.634184 2.161627 1.079756 16 H 2.591415 2.084053 1.010690 2.077479 3.312763 17 O 2.410079 1.212277 2.262810 2.703871 2.641715 18 H 1.086775 2.121572 3.362483 4.530449 4.953934 19 H 1.092260 2.154286 2.708404 4.020141 4.922040 20 H 1.093114 2.135989 2.792301 4.124469 4.697355 6 7 8 9 10 6 C 0.000000 7 C 1.362100 0.000000 8 C 2.456787 1.467535 0.000000 9 C 2.835833 2.505812 1.465098 0.000000 10 H 3.918959 3.478041 2.187440 1.084021 0.000000 11 Br 3.841264 2.810120 2.018684 2.846294 3.106271 12 H 3.243007 2.123056 1.095684 2.114420 2.488374 13 H 2.140005 1.083032 2.192828 3.479510 4.361077 14 H 1.081987 2.131545 3.449159 3.916543 5.000129 15 H 2.147505 3.356552 3.873906 3.361415 4.279377 16 H 4.539044 4.849917 4.104253 2.654388 2.522319 17 O 3.816201 4.773836 4.879454 3.933750 4.510030 18 H 6.261164 7.101512 6.879962 5.621041 5.779178 19 H 6.240577 6.789422 6.212070 4.806169 4.656408 20 H 6.102893 6.890268 6.549613 5.199526 5.280834 11 12 13 14 15 11 Br 0.000000 12 H 2.485547 0.000000 13 H 3.038238 2.512904 0.000000 14 H 4.659313 4.160741 2.488650 0.000000 15 H 5.179304 4.750851 4.267575 2.458195 0.000000 16 H 5.092784 4.702902 5.916898 5.450429 3.585653 17 O 6.526179 5.447932 5.753651 4.257720 2.281280 18 H 8.343688 7.376571 8.137221 6.766619 4.538193 19 H 7.490629 6.633282 7.857149 6.982526 4.831653 20 H 7.654938 7.212434 7.963324 6.690912 4.280659 16 17 18 19 20 16 H 0.000000 17 O 3.145398 0.000000 18 H 3.627657 2.552065 0.000000 19 H 2.488090 3.163951 1.780483 0.000000 20 H 2.795787 3.062092 1.777378 1.768758 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.580314 -1.173276 -0.089191 2 6 0 3.402552 -0.244304 0.003927 3 7 0 2.145206 -0.837997 -0.188366 4 6 0 0.986823 -0.084720 -0.005984 5 6 0 0.950767 1.249126 -0.505564 6 6 0 -0.125734 2.120685 -0.254249 7 6 0 -1.243093 1.649359 0.365971 8 6 0 -1.315878 0.251376 0.806431 9 6 0 -0.125915 -0.580356 0.609651 10 1 0 -0.164600 -1.601169 0.972345 11 35 0 -2.854694 -0.582112 -0.199764 12 1 0 -1.663919 0.183691 1.843162 13 1 0 -2.113565 2.274251 0.523289 14 1 0 -0.079977 3.136907 -0.622889 15 1 0 1.753544 1.584965 -1.144809 16 1 0 2.078580 -1.845928 -0.154744 17 8 0 3.476358 0.948343 0.208285 18 1 0 5.479523 -0.632851 0.194436 19 1 0 4.452964 -2.040134 0.563014 20 1 0 4.685410 -1.533907 -1.115738 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1260144 0.3450029 0.3076473 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 825.2619788245 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 377 RedAO= T EigKep= 2.10D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147297/Gau-2843649.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 -0.001710 -0.000072 -0.000282 Ang= -0.20 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) = -3014.23161239 A.U. after 13 cycles NFock= 13 Conv=0.65D-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 -0.000292430 0.000447125 0.000494373 2 6 0.003400737 -0.002543511 -0.001073859 3 7 -0.002224296 0.001497226 -0.000935697 4 6 0.000896354 -0.000161900 -0.000810448 5 6 0.000281848 0.000330521 0.001272566 6 6 0.000007634 -0.000267649 -0.000665891 7 6 -0.000022968 -0.000249766 0.000209999 8 6 0.000346288 0.000863182 -0.000513538 9 6 0.000437653 -0.000483858 0.000422073 10 1 -0.000365323 0.000404817 0.000007542 11 35 -0.000310933 -0.000112476 0.000252775 12 1 0.000058135 -0.000393856 0.000087443 13 1 -0.000143366 -0.000105164 0.000003805 14 1 -0.000051354 0.000264574 0.000092594 15 1 -0.000114298 -0.000182395 -0.000197863 16 1 -0.000244877 -0.000090710 0.000476171 17 8 -0.001776055 0.000863850 0.001003371 18 1 0.000057767 -0.000049394 -0.000035071 19 1 0.000051336 -0.000000981 -0.000068001 20 1 0.000008149 -0.000029636 -0.000022342 ------------------------------------------------------------------- Cartesian Forces: Max 0.003400737 RMS 0.000811218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002153604 RMS 0.000394239 Search for a local minimum. Step number 14 out of a maximum of 105 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 11 12 13 14 DE= -3.22D-04 DEPred=-3.57D-04 R= 9.01D-01 TightC=F SS= 1.41D+00 RLast= 2.45D-01 DXNew= 1.0091D+00 7.3604D-01 Trust test= 9.01D-01 RLast= 2.45D-01 DXMaxT set to 7.36D-01 ITU= 1 1 1 -1 1 1 1 1 1 1 0 1 -1 0 Eigenvalues --- 0.00585 0.00705 0.00732 0.01448 0.01637 Eigenvalues --- 0.01726 0.01795 0.01942 0.02013 0.02152 Eigenvalues --- 0.02287 0.02529 0.03965 0.04702 0.07279 Eigenvalues --- 0.07313 0.07531 0.11783 0.12878 0.13810 Eigenvalues --- 0.15467 0.15881 0.15951 0.15993 0.16022 Eigenvalues --- 0.16101 0.16477 0.17075 0.20353 0.21310 Eigenvalues --- 0.22320 0.23202 0.23725 0.25338 0.28178 Eigenvalues --- 0.32729 0.34410 0.34429 0.34556 0.34968 Eigenvalues --- 0.35209 0.35436 0.35694 0.35746 0.35990 Eigenvalues --- 0.36123 0.42221 0.43621 0.45020 0.46042 Eigenvalues --- 0.47361 0.50593 0.53174 1.04982 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 RFO step: Lambda=-1.22648494D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.09176 -0.79188 0.70012 Iteration 1 RMS(Cart)= 0.04201766 RMS(Int)= 0.00084467 Iteration 2 RMS(Cart)= 0.00121142 RMS(Int)= 0.00013790 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00013790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84012 -0.00037 0.00116 -0.00205 -0.00089 2.83923 R2 2.05371 -0.00006 0.00002 -0.00030 -0.00028 2.05342 R3 2.06407 0.00007 -0.00005 0.00038 0.00034 2.06441 R4 2.06569 0.00003 0.00016 0.00002 0.00018 2.06586 R5 2.65261 -0.00189 0.00210 -0.00695 -0.00485 2.64776 R6 2.29087 0.00215 -0.00078 0.00232 0.00155 2.29242 R7 2.63381 0.00035 -0.00034 -0.00197 -0.00231 2.63150 R8 1.90993 -0.00045 0.00017 -0.00142 -0.00125 1.90868 R9 2.69246 0.00032 0.00068 0.00083 0.00153 2.69399 R10 2.57922 0.00035 0.00114 0.00203 0.00318 2.58240 R11 2.66017 -0.00066 -0.00038 -0.00211 -0.00249 2.65768 R12 2.04044 0.00022 0.00006 0.00129 0.00135 2.04180 R13 2.57400 -0.00019 0.00068 -0.00086 -0.00019 2.57380 R14 2.04466 0.00009 -0.00006 0.00042 0.00036 2.04502 R15 2.77324 0.00015 -0.00081 0.00099 0.00017 2.77341 R16 2.04663 -0.00003 -0.00002 -0.00019 -0.00021 2.04642 R17 2.76863 0.00012 -0.00058 -0.00000 -0.00058 2.76805 R18 3.81476 -0.00001 0.00430 -0.00309 0.00121 3.81597 R19 2.07054 -0.00025 -0.00056 -0.00067 -0.00123 2.06932 R20 2.04850 -0.00029 0.00021 -0.00104 -0.00083 2.04768 A1 1.90166 0.00008 -0.00039 -0.00018 -0.00057 1.90109 A2 1.94141 0.00004 0.00050 0.00079 0.00129 1.94270 A3 1.91500 -0.00001 0.00085 -0.00038 0.00047 1.91547 A4 1.91271 -0.00004 -0.00017 -0.00016 -0.00033 1.91238 A5 1.90667 -0.00003 -0.00080 0.00014 -0.00066 1.90601 A6 1.88613 -0.00004 -0.00001 -0.00022 -0.00023 1.88590 A7 2.01753 0.00033 -0.00306 0.00150 -0.00156 2.01598 A8 2.17832 -0.00064 -0.00160 -0.00057 -0.00217 2.17615 A9 2.08717 0.00031 0.00462 -0.00085 0.00378 2.09095 A10 2.09204 0.00112 0.01819 0.00157 0.01914 2.11118 A11 2.06722 -0.00018 -0.00404 0.00335 -0.00130 2.06592 A12 2.07128 -0.00084 -0.00296 -0.00286 -0.00646 2.06483 A13 2.07273 -0.00023 0.00844 -0.00420 0.00424 2.07697 A14 2.14166 0.00059 -0.00632 0.00514 -0.00116 2.14050 A15 2.06859 -0.00037 -0.00224 -0.00136 -0.00338 2.06521 A16 2.13693 0.00035 0.00065 0.00129 0.00210 2.13903 A17 2.07139 -0.00033 -0.00161 -0.00245 -0.00407 2.06732 A18 2.07336 -0.00002 0.00103 0.00136 0.00236 2.07572 A19 2.08791 0.00004 0.00119 -0.00002 0.00124 2.08915 A20 2.08098 0.00007 -0.00088 0.00075 -0.00018 2.08080 A21 2.11160 -0.00011 -0.00007 -0.00052 -0.00064 2.11096 A22 2.10247 -0.00000 -0.00096 -0.00087 -0.00172 2.10075 A23 2.12446 -0.00015 0.00101 -0.00151 -0.00050 2.12396 A24 2.05576 0.00015 0.00000 0.00209 0.00209 2.05786 A25 2.04901 -0.00001 -0.00004 0.00108 0.00106 2.05007 A26 1.85618 -0.00057 -0.00336 -0.00529 -0.00866 1.84752 A27 1.93755 0.00005 0.00282 0.00157 0.00428 1.94184 A28 1.89420 0.00034 -0.00367 0.00046 -0.00327 1.89093 A29 1.92838 0.00013 0.00343 0.00200 0.00534 1.93372 A30 1.77622 0.00005 0.00039 -0.00043 0.00000 1.77622 A31 2.11367 -0.00001 0.00189 -0.00118 0.00082 2.11449 A32 2.11996 -0.00017 -0.00048 -0.00119 -0.00172 2.11824 A33 2.04955 0.00018 -0.00143 0.00237 0.00089 2.05044 D1 -3.02215 -0.00002 0.00176 0.00267 0.00440 -3.01775 D2 0.13912 0.00001 0.00250 -0.00185 0.00067 0.13979 D3 -0.91173 0.00000 0.00160 0.00285 0.00443 -0.90730 D4 2.24953 0.00003 0.00235 -0.00167 0.00070 2.25024 D5 1.17431 -0.00003 0.00246 0.00284 0.00527 1.17958 D6 -1.94761 0.00001 0.00321 -0.00169 0.00154 -1.94607 D7 3.04375 -0.00017 0.01255 -0.01221 0.00037 3.04412 D8 0.24937 -0.00030 -0.01878 -0.01819 -0.03708 0.21229 D9 -0.11642 -0.00022 0.01168 -0.00794 0.00384 -0.11258 D10 -2.91080 -0.00034 -0.01966 -0.01392 -0.03361 -2.94441 D11 0.73331 -0.00031 -0.06323 -0.00132 -0.06452 0.66879 D12 -2.43081 -0.00039 -0.05303 -0.02379 -0.07690 -2.50770 D13 -2.75629 -0.00006 -0.03204 0.00589 -0.02608 -2.78237 D14 0.36277 -0.00013 -0.02185 -0.01657 -0.03846 0.32432 D15 -3.03279 -0.00002 -0.00059 -0.01315 -0.01402 -3.04681 D16 0.16840 -0.00003 -0.00495 -0.01709 -0.02231 0.14609 D17 0.13038 0.00004 -0.01043 0.00828 -0.00220 0.12818 D18 -2.95163 0.00003 -0.01480 0.00434 -0.01049 -2.96211 D19 3.12024 0.00007 -0.00543 0.02049 0.01471 3.13495 D20 -0.02028 0.00010 -0.00675 0.02487 0.01784 -0.00244 D21 -0.04382 -0.00000 0.00443 -0.00197 0.00250 -0.04132 D22 3.09884 0.00003 0.00310 0.00242 0.00563 3.10447 D23 -0.12393 -0.00009 0.00872 -0.00672 0.00187 -0.12205 D24 3.09575 -0.00012 0.00526 -0.00974 -0.00455 3.09120 D25 2.95801 -0.00009 0.01306 -0.00290 0.00999 2.96800 D26 -0.10550 -0.00012 0.00960 -0.00592 0.00357 -0.10193 D27 0.03019 0.00007 -0.00096 -0.00118 -0.00216 0.02802 D28 -3.07715 0.00008 -0.00706 0.00907 0.00203 -3.07512 D29 3.09230 0.00011 0.00254 0.00196 0.00439 3.09669 D30 -0.01504 0.00011 -0.00356 0.01221 0.00858 -0.00645 D31 0.05013 -0.00006 -0.00456 0.00690 0.00237 0.05251 D32 -2.07352 -0.00005 0.00299 0.00976 0.01272 -2.06079 D33 2.29151 0.00017 0.00296 0.01227 0.01527 2.30677 D34 -3.12440 -0.00007 0.00131 -0.00302 -0.00171 -3.12611 D35 1.03514 -0.00006 0.00886 -0.00016 0.00864 1.04378 D36 -0.88302 0.00016 0.00882 0.00235 0.01118 -0.87184 D37 -0.04259 0.00004 0.00271 -0.00519 -0.00249 -0.04508 D38 3.09798 0.00001 0.00398 -0.00941 -0.00551 3.09247 D39 2.06127 -0.00045 -0.00476 -0.01107 -0.01579 2.04548 D40 -1.08136 -0.00047 -0.00349 -0.01528 -0.01880 -1.10015 D41 -2.28832 -0.00015 -0.00449 -0.01034 -0.01484 -2.30317 D42 0.85224 -0.00018 -0.00323 -0.01456 -0.01786 0.83438 Item Value Threshold Converged? Maximum Force 0.002154 0.000450 NO RMS Force 0.000394 0.000300 NO Maximum Displacement 0.128932 0.001800 NO RMS Displacement 0.042056 0.001200 NO Predicted change in Energy=-5.459159D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008341 0.134569 0.020709 2 6 0 0.112590 0.201173 1.518063 3 7 0 1.245272 -0.410038 2.071806 4 6 0 1.515625 -0.316616 3.434641 5 6 0 0.432747 -0.377338 4.359853 6 6 0 0.605770 -0.179672 5.741484 7 6 0 1.862051 -0.061283 6.254109 8 6 0 3.031681 -0.103730 5.368624 9 6 0 2.785195 -0.208309 3.928514 10 1 0 3.646601 -0.192597 3.271333 11 35 0 4.104350 -1.713403 5.948283 12 1 0 3.724174 0.716221 5.585961 13 1 0 2.035653 0.030766 7.319053 14 1 0 -0.260919 -0.191106 6.389422 15 1 0 -0.549141 -0.631015 3.987076 16 1 0 1.995372 -0.681417 1.452238 17 8 0 -0.707839 0.721238 2.244719 18 1 0 -0.832350 0.743019 -0.301438 19 1 0 0.923285 0.492159 -0.457234 20 1 0 -0.155499 -0.899913 -0.292515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502456 0.000000 3 N 2.456337 1.401134 0.000000 4 C 3.759043 2.431025 1.392529 0.000000 5 C 4.389800 2.917696 2.428256 1.425598 0.000000 6 C 5.760464 4.269140 3.732100 2.483569 1.406383 7 C 6.506142 5.055653 4.241899 2.852124 2.393952 8 C 6.147973 4.841578 3.762193 2.466584 2.801238 9 C 4.806186 3.622259 2.420624 1.366546 2.397631 10 H 4.889840 3.964624 2.693052 2.140819 3.398214 11 Br 7.438308 6.263114 4.990007 3.869226 4.217682 12 H 6.716976 5.464120 4.445526 3.251557 3.678682 13 H 7.575394 6.113812 5.324717 3.934433 3.390091 14 H 6.382717 4.901381 4.578030 3.450014 2.152906 15 H 4.077864 2.688206 2.633821 2.160392 1.080472 16 H 2.581356 2.080424 1.010030 2.071993 3.314888 17 O 2.409007 1.213095 2.263697 2.727058 2.642272 18 H 1.086624 2.120635 3.358324 4.538072 4.958156 19 H 1.092439 2.154924 2.704381 4.018914 4.919450 20 H 1.093209 2.135991 2.791442 4.126086 4.718437 6 7 8 9 10 6 C 0.000000 7 C 1.361999 0.000000 8 C 2.455572 1.467624 0.000000 9 C 2.835061 2.506433 1.464790 0.000000 10 H 3.917711 3.478335 2.187385 1.083584 0.000000 11 Br 3.825592 2.801952 2.019324 2.843404 3.112626 12 H 3.248270 2.125662 1.095035 2.117444 2.487864 13 H 2.139526 1.082920 2.194159 3.480621 4.362233 14 H 1.082176 2.131235 3.448315 3.916015 4.999119 15 H 2.148367 3.358255 3.874144 3.361533 4.278872 16 H 4.536559 4.843584 4.092155 2.641892 2.504917 17 O 3.842470 4.826166 4.942000 3.987544 4.566199 18 H 6.279845 7.133155 6.913561 5.646605 5.805263 19 H 6.243099 6.799243 6.224230 4.815823 4.667714 20 H 6.124331 6.901601 6.545267 5.190673 5.259019 11 12 13 14 15 11 Br 0.000000 12 H 2.485735 0.000000 13 H 3.033256 2.514868 0.000000 14 H 4.644089 4.165304 2.487506 0.000000 15 H 5.164579 4.757384 4.268628 2.459240 0.000000 16 H 5.072199 4.693593 5.910020 5.450416 3.592004 17 O 6.542249 5.550375 5.809679 4.267397 2.211240 18 H 8.334508 7.444736 8.173410 6.779877 4.512154 19 H 7.484272 6.664487 7.868983 6.981826 4.814712 20 H 7.599713 7.226357 7.975167 6.720254 4.306061 16 17 18 19 20 16 H 0.000000 17 O 3.146873 0.000000 18 H 3.619449 2.549293 0.000000 19 H 2.484499 3.164426 1.780297 0.000000 20 H 2.778156 3.061171 1.776917 1.768833 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.570392 -1.189855 -0.098164 2 6 0 3.407755 -0.241529 -0.018630 3 7 0 2.140762 -0.829807 -0.127423 4 6 0 0.983282 -0.075288 0.046010 5 6 0 0.943295 1.255897 -0.462592 6 6 0 -0.141368 2.121326 -0.233570 7 6 0 -1.264466 1.649177 0.375337 8 6 0 -1.334132 0.253593 0.824127 9 6 0 -0.136620 -0.572077 0.651376 10 1 0 -0.171991 -1.588623 1.024923 11 35 0 -2.842469 -0.587747 -0.222167 12 1 0 -1.708907 0.184900 1.850737 13 1 0 -2.140870 2.270205 0.513025 14 1 0 -0.094755 3.136621 -0.605199 15 1 0 1.758527 1.593318 -1.086262 16 1 0 2.071299 -1.835319 -0.062001 17 8 0 3.505103 0.960454 0.113129 18 1 0 5.484699 -0.645784 0.122705 19 1 0 4.457208 -2.016691 0.606786 20 1 0 4.636228 -1.609905 -1.105303 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1106034 0.3454122 0.3077995 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 825.3550511460 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 377 RedAO= T EigKep= 2.13D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147297/Gau-2843649.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.001297 0.000293 -0.000492 Ang= 0.16 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3014.23162322 A.U. after 12 cycles NFock= 12 Conv=0.62D-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 -0.000285131 0.000040039 0.000030635 2 6 0.001677136 -0.000758228 -0.000421496 3 7 -0.000737664 0.000881799 0.000040234 4 6 0.000354385 -0.000488939 0.000118677 5 6 -0.000640687 -0.000910508 0.000572043 6 6 -0.000240492 0.000488395 -0.000149445 7 6 0.000135756 -0.000262011 0.000008198 8 6 0.000094451 0.000909537 -0.000283692 9 6 -0.000503531 0.000218138 -0.000203177 10 1 0.000051930 0.000008789 -0.000000921 11 35 0.000064500 -0.000405567 0.000228266 12 1 0.000042595 -0.000243691 0.000013894 13 1 0.000066911 0.000017324 0.000003321 14 1 0.000030881 -0.000052079 0.000000153 15 1 0.000610500 -0.000377953 0.000637784 16 1 0.000077418 -0.000095502 -0.000089309 17 8 -0.000743255 0.001092345 -0.000436942 18 1 -0.000031874 -0.000028357 -0.000037782 19 1 -0.000005207 -0.000012575 0.000069339 20 1 -0.000018620 -0.000020955 -0.000099779 ------------------------------------------------------------------- Cartesian Forces: Max 0.001677136 RMS 0.000443044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002576579 RMS 0.000532187 Search for a local minimum. Step number 15 out of a maximum of 105 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 11 10 12 13 14 15 DE= -1.08D-05 DEPred=-5.46D-05 R= 1.98D-01 Trust test= 1.98D-01 RLast= 1.38D-01 DXMaxT set to 7.36D-01 ITU= 0 1 1 1 -1 1 1 1 1 1 1 0 1 -1 0 Eigenvalues --- 0.00474 0.00680 0.00763 0.01410 0.01648 Eigenvalues --- 0.01740 0.01801 0.01976 0.02029 0.02135 Eigenvalues --- 0.02323 0.02654 0.03984 0.04530 0.07298 Eigenvalues --- 0.07304 0.07532 0.11852 0.13025 0.13865 Eigenvalues --- 0.15464 0.15877 0.15959 0.16005 0.16021 Eigenvalues --- 0.16159 0.16487 0.16940 0.19854 0.22155 Eigenvalues --- 0.23082 0.23573 0.24781 0.25422 0.32010 Eigenvalues --- 0.33972 0.34416 0.34463 0.34564 0.34974 Eigenvalues --- 0.35207 0.35692 0.35740 0.35975 0.36066 Eigenvalues --- 0.37832 0.42467 0.43512 0.44874 0.45985 Eigenvalues --- 0.47537 0.51107 0.59298 1.03378 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 RFO step: Lambda=-1.19850378D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.79202 0.41816 -0.08980 -0.12038 Iteration 1 RMS(Cart)= 0.02174842 RMS(Int)= 0.00019446 Iteration 2 RMS(Cart)= 0.00025542 RMS(Int)= 0.00003971 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83923 0.00006 -0.00037 0.00043 0.00006 2.83929 R2 2.05342 0.00002 0.00006 -0.00005 0.00002 2.05344 R3 2.06441 -0.00004 -0.00013 0.00003 -0.00010 2.06431 R4 2.06586 0.00005 -0.00008 0.00013 0.00005 2.06591 R5 2.64776 0.00001 -0.00003 -0.00084 -0.00087 2.64689 R6 2.29242 0.00071 0.00036 0.00028 0.00064 2.29306 R7 2.63150 0.00086 0.00108 0.00057 0.00166 2.63316 R8 1.90868 0.00014 0.00012 0.00001 0.00013 1.90881 R9 2.69399 0.00090 0.00002 -0.00021 -0.00020 2.69379 R10 2.58240 -0.00024 -0.00273 0.00068 -0.00206 2.58034 R11 2.65768 -0.00001 0.00107 -0.00062 0.00044 2.65812 R12 2.04180 -0.00069 -0.00039 -0.00032 -0.00071 2.04109 R13 2.57380 0.00013 -0.00036 0.00041 0.00005 2.57386 R14 2.04502 -0.00002 -0.00010 -0.00000 -0.00010 2.04492 R15 2.77341 -0.00014 0.00052 -0.00031 0.00021 2.77362 R16 2.04642 0.00002 0.00005 0.00002 0.00007 2.04650 R17 2.76805 -0.00007 0.00042 0.00002 0.00045 2.76851 R18 3.81597 0.00042 0.00009 0.00202 0.00211 3.81808 R19 2.06932 -0.00015 -0.00007 -0.00033 -0.00039 2.06893 R20 2.04768 0.00004 0.00031 -0.00027 0.00005 2.04772 A1 1.90109 0.00005 0.00047 -0.00002 0.00045 1.90154 A2 1.94270 -0.00012 -0.00091 0.00015 -0.00076 1.94194 A3 1.91547 0.00014 -0.00043 0.00064 0.00020 1.91568 A4 1.91238 0.00002 0.00025 -0.00014 0.00011 1.91249 A5 1.90601 -0.00008 0.00022 -0.00025 -0.00003 1.90598 A6 1.88590 -0.00002 0.00043 -0.00040 0.00003 1.88594 A7 2.01598 -0.00031 0.00245 -0.00032 0.00211 2.01809 A8 2.17615 -0.00103 0.00155 -0.00188 -0.00035 2.17581 A9 2.09095 0.00134 -0.00390 0.00216 -0.00175 2.08920 A10 2.11118 0.00258 -0.01484 0.00822 -0.00668 2.10450 A11 2.06592 -0.00148 0.00688 -0.00420 0.00261 2.06854 A12 2.06483 -0.00108 0.00804 -0.00446 0.00351 2.06833 A13 2.07697 0.00197 -0.00664 0.00328 -0.00335 2.07361 A14 2.14050 -0.00159 0.00379 -0.00168 0.00211 2.14260 A15 2.06521 -0.00039 0.00288 -0.00140 0.00132 2.06653 A16 2.13903 -0.00006 -0.00170 0.00089 -0.00092 2.13810 A17 2.06732 0.00038 0.00168 0.00087 0.00257 2.06990 A18 2.07572 -0.00032 -0.00031 -0.00171 -0.00198 2.07374 A19 2.08915 0.00004 -0.00134 -0.00006 -0.00146 2.08768 A20 2.08080 -0.00001 0.00069 0.00003 0.00075 2.08155 A21 2.11096 -0.00005 0.00056 -0.00018 0.00042 2.11138 A22 2.10075 0.00003 0.00144 -0.00018 0.00120 2.10195 A23 2.12396 0.00005 -0.00057 0.00022 -0.00034 2.12362 A24 2.05786 -0.00008 -0.00093 0.00004 -0.00089 2.05696 A25 2.05007 -0.00006 -0.00030 -0.00043 -0.00080 2.04928 A26 1.84752 -0.00028 -0.00000 -0.00169 -0.00169 1.84583 A27 1.94184 0.00010 0.00080 0.00064 0.00145 1.94329 A28 1.89093 0.00018 0.00053 0.00027 0.00080 1.89173 A29 1.93372 0.00004 -0.00010 0.00070 0.00060 1.93432 A30 1.77622 0.00002 -0.00099 0.00051 -0.00047 1.77575 A31 2.11449 0.00041 -0.00173 0.00105 -0.00077 2.11372 A32 2.11824 -0.00017 0.00096 -0.00071 0.00028 2.11853 A33 2.05044 -0.00024 0.00079 -0.00034 0.00049 2.05093 D1 -3.01775 0.00010 -0.00010 -0.00082 -0.00091 -3.01866 D2 0.13979 -0.00009 -0.00364 0.00149 -0.00216 0.13763 D3 -0.90730 0.00009 -0.00006 -0.00091 -0.00096 -0.90826 D4 2.25024 -0.00010 -0.00360 0.00140 -0.00221 2.24802 D5 1.17958 0.00008 -0.00038 -0.00089 -0.00127 1.17831 D6 -1.94607 -0.00011 -0.00393 0.00142 -0.00252 -1.94858 D7 3.04412 0.00021 0.00334 -0.00206 0.00130 3.04541 D8 0.21229 0.00036 0.00227 0.00039 0.00267 0.21496 D9 -0.11258 0.00037 0.00680 -0.00429 0.00249 -0.11009 D10 -2.94441 0.00052 0.00573 -0.00184 0.00387 -2.94054 D11 0.66879 0.00095 0.03253 -0.00043 0.03207 0.70086 D12 -2.50770 0.00083 0.02811 0.00661 0.03473 -2.47298 D13 -2.78237 0.00073 0.03338 -0.00284 0.03054 -2.75183 D14 0.32432 0.00061 0.02896 0.00420 0.03319 0.35751 D15 -3.04681 0.00015 0.01061 0.00503 0.01575 -3.03105 D16 0.14609 0.00025 0.01898 0.00390 0.02298 0.16906 D17 0.12818 0.00029 0.01486 -0.00169 0.01319 0.14137 D18 -2.96211 0.00039 0.02323 -0.00283 0.02042 -2.94170 D19 3.13495 -0.00014 -0.00893 -0.00146 -0.01025 3.12470 D20 -0.00244 -0.00011 -0.00696 -0.00273 -0.00958 -0.01202 D21 -0.04132 -0.00021 -0.01331 0.00562 -0.00770 -0.04902 D22 3.10447 -0.00018 -0.01134 0.00435 -0.00703 3.09745 D23 -0.12205 -0.00021 -0.00495 -0.00347 -0.00836 -0.13041 D24 3.09120 -0.00003 -0.00367 -0.00020 -0.00384 3.08736 D25 2.96800 -0.00029 -0.01328 -0.00226 -0.01547 2.95253 D26 -0.10193 -0.00011 -0.01200 0.00102 -0.01094 -0.11288 D27 0.02802 0.00004 -0.00593 0.00433 -0.00159 0.02644 D28 -3.07512 0.00011 -0.00218 0.00179 -0.00039 -3.07551 D29 3.09669 -0.00015 -0.00722 0.00100 -0.00618 3.09051 D30 -0.00645 -0.00008 -0.00347 -0.00154 -0.00498 -0.01144 D31 0.05251 0.00004 0.00710 -0.00059 0.00650 0.05900 D32 -2.06079 0.00006 0.00663 0.00066 0.00729 -2.05350 D33 2.30677 0.00014 0.00740 0.00066 0.00807 2.31484 D34 -3.12611 -0.00002 0.00350 0.00186 0.00536 -3.12075 D35 1.04378 -0.00000 0.00304 0.00311 0.00615 1.04993 D36 -0.87184 0.00008 0.00381 0.00311 0.00693 -0.86491 D37 -0.04508 0.00006 0.00287 -0.00455 -0.00167 -0.04675 D38 3.09247 0.00003 0.00098 -0.00333 -0.00232 3.09015 D39 2.04548 -0.00020 0.00307 -0.00687 -0.00381 2.04167 D40 -1.10015 -0.00023 0.00118 -0.00564 -0.00446 -1.10461 D41 -2.30317 -0.00006 0.00214 -0.00577 -0.00364 -2.30680 D42 0.83438 -0.00010 0.00025 -0.00455 -0.00429 0.83010 Item Value Threshold Converged? Maximum Force 0.002577 0.000450 NO RMS Force 0.000532 0.000300 NO Maximum Displacement 0.100307 0.001800 NO RMS Displacement 0.021770 0.001200 NO Predicted change in Energy=-5.744376D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006570 0.145803 0.025145 2 6 0 0.124507 0.211935 1.521537 3 7 0 1.244487 -0.426016 2.069759 4 6 0 1.517372 -0.331853 3.432936 5 6 0 0.434110 -0.402441 4.356832 6 6 0 0.602204 -0.186842 5.736625 7 6 0 1.856939 -0.050326 6.248602 8 6 0 3.028829 -0.093730 5.365969 9 6 0 2.784902 -0.211182 3.926171 10 1 0 3.646696 -0.194116 3.269493 11 35 0 4.106122 -1.695478 5.962642 12 1 0 3.718146 0.729975 5.578104 13 1 0 2.028483 0.056298 7.312559 14 1 0 -0.264712 -0.203244 6.384068 15 1 0 -0.541574 -0.684096 3.988973 16 1 0 1.986092 -0.716690 1.448609 17 8 0 -0.676420 0.755048 2.253635 18 1 0 -0.821480 0.774080 -0.291673 19 1 0 0.926381 0.480394 -0.459940 20 1 0 -0.184697 -0.884814 -0.285343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502488 0.000000 3 N 2.457613 1.400673 0.000000 4 C 3.758153 2.426772 1.393407 0.000000 5 C 4.387125 2.917569 2.426513 1.425491 0.000000 6 C 5.752081 4.260773 3.730367 2.483052 1.406616 7 C 6.495671 5.041353 4.240161 2.850007 2.393162 8 C 6.141321 4.827854 3.762883 2.465324 2.801113 9 C 4.802558 3.610955 2.421837 1.365458 2.397556 10 H 4.887929 3.952979 2.695134 2.140025 3.398002 11 Br 7.446510 6.262180 4.995501 3.867883 4.211205 12 H 6.704655 5.444111 4.445648 3.251558 3.682223 13 H 7.563236 6.097974 5.322990 3.932350 3.389512 14 H 6.374271 4.895720 4.576086 3.449861 2.153536 15 H 4.086701 2.708279 2.634388 2.161599 1.080096 16 H 2.586242 2.081625 1.010098 2.074934 3.311369 17 O 2.409112 1.213434 2.262433 2.717503 2.645088 18 H 1.086634 2.120997 3.359288 4.534978 4.956744 19 H 1.092387 2.154373 2.705947 4.020386 4.921689 20 H 1.093233 2.136184 2.792771 4.126549 4.708014 6 7 8 9 10 6 C 0.000000 7 C 1.362027 0.000000 8 C 2.456536 1.467737 0.000000 9 C 2.835932 2.506128 1.465030 0.000000 10 H 3.918639 3.478361 2.187933 1.083608 0.000000 11 Br 3.821585 2.801272 2.020439 2.845342 3.117405 12 H 3.251889 2.126624 1.094828 2.117924 2.487717 13 H 2.139382 1.082959 2.193722 3.480135 4.362076 14 H 1.082125 2.131463 3.449048 3.916818 4.999977 15 H 2.147039 3.355660 3.872006 3.360511 4.277773 16 H 4.536846 4.847748 4.101352 2.651782 2.519188 17 O 3.827957 4.798572 4.912832 3.963802 4.541168 18 H 6.268224 7.115390 6.898325 5.636217 5.795162 19 H 6.240811 6.793537 6.220219 4.813559 4.665164 20 H 6.113140 6.896165 6.549038 5.197033 5.271954 11 12 13 14 15 11 Br 0.000000 12 H 2.486206 0.000000 13 H 3.034400 2.513392 0.000000 14 H 4.637731 4.169368 2.487609 0.000000 15 H 5.149694 4.761318 4.266099 2.458526 0.000000 16 H 5.082229 4.705909 5.914831 5.448716 3.583798 17 O 6.529511 5.510438 5.779054 4.260083 2.258476 18 H 8.336452 7.420541 8.152414 6.769836 4.530845 19 H 7.489642 6.656893 7.861694 6.980438 4.827396 20 H 7.622705 7.226323 7.969440 6.704624 4.293882 16 17 18 19 20 16 H 0.000000 17 O 3.146910 0.000000 18 H 3.624008 2.549509 0.000000 19 H 2.489690 3.163526 1.780332 0.000000 20 H 2.783376 3.062245 1.776925 1.768833 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.577015 -1.174930 -0.096144 2 6 0 3.404409 -0.239504 -0.009867 3 7 0 2.143809 -0.833694 -0.150262 4 6 0 0.982925 -0.083464 0.026048 5 6 0 0.938885 1.245173 -0.488546 6 6 0 -0.138825 2.115290 -0.243585 7 6 0 -1.255072 1.645391 0.379555 8 6 0 -1.325597 0.248646 0.824955 9 6 0 -0.131261 -0.579431 0.640118 10 1 0 -0.164805 -1.596457 1.012596 11 35 0 -2.844970 -0.582948 -0.215301 12 1 0 -1.693965 0.176510 1.853425 13 1 0 -2.127185 2.269372 0.530781 14 1 0 -0.095074 3.129861 -0.617384 15 1 0 1.738991 1.576308 -1.134137 16 1 0 2.077985 -1.840773 -0.108346 17 8 0 3.488909 0.959883 0.153697 18 1 0 5.483365 -0.628238 0.149681 19 1 0 4.461730 -2.018890 0.587779 20 1 0 4.660104 -1.570758 -1.111808 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1221497 0.3454878 0.3082439 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 825.5833000448 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 377 RedAO= T EigKep= 2.11D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147297/Gau-2843649.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000795 -0.000172 -0.000136 Ang= -0.09 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3014.23168585 A.U. after 11 cycles NFock= 11 Conv=0.80D-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 -0.000205418 0.000040672 0.000096747 2 6 0.001671398 -0.000702796 -0.000268388 3 7 -0.000796350 0.000448608 -0.000159266 4 6 0.000129657 -0.000506759 -0.000256577 5 6 -0.000270683 -0.000157201 0.000612785 6 6 -0.000135696 0.000125220 -0.000234408 7 6 0.000082325 -0.000151303 0.000126129 8 6 0.000117857 0.000576462 -0.000342654 9 6 -0.000151407 0.000240970 -0.000000427 10 1 0.000006536 0.000134071 -0.000007171 11 35 -0.000016031 -0.000253650 0.000197582 12 1 0.000024442 -0.000209615 -0.000007082 13 1 0.000020224 -0.000056026 0.000007710 14 1 0.000015748 0.000033137 0.000023594 15 1 0.000137339 0.000007525 -0.000005801 16 1 0.000092295 0.000019911 -0.000005999 17 8 -0.000714512 0.000434091 0.000264528 18 1 -0.000016999 -0.000008860 -0.000005839 19 1 0.000005496 -0.000011831 0.000020012 20 1 0.000003780 -0.000002624 -0.000055473 ------------------------------------------------------------------- Cartesian Forces: Max 0.001671398 RMS 0.000335122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000825565 RMS 0.000178569 Search for a local minimum. Step number 16 out of a maximum of 105 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 11 12 13 14 15 16 DE= -6.26D-05 DEPred=-5.74D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 8.35D-02 DXNew= 1.2379D+00 2.5058D-01 Trust test= 1.09D+00 RLast= 8.35D-02 DXMaxT set to 7.36D-01 ITU= 1 0 1 1 1 -1 1 1 1 1 1 1 0 1 -1 0 Eigenvalues --- 0.00534 0.00681 0.00783 0.01297 0.01671 Eigenvalues --- 0.01679 0.01804 0.01959 0.01982 0.02129 Eigenvalues --- 0.02320 0.02725 0.04073 0.04427 0.07278 Eigenvalues --- 0.07308 0.07531 0.11845 0.13076 0.14108 Eigenvalues --- 0.15361 0.15851 0.15955 0.16006 0.16020 Eigenvalues --- 0.16155 0.16492 0.16869 0.19985 0.22112 Eigenvalues --- 0.23187 0.23513 0.24843 0.25044 0.31742 Eigenvalues --- 0.32883 0.34296 0.34417 0.34559 0.34978 Eigenvalues --- 0.35207 0.35692 0.35736 0.35961 0.36058 Eigenvalues --- 0.36867 0.40142 0.43448 0.43829 0.46010 Eigenvalues --- 0.47405 0.50855 0.55821 1.00194 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 RFO step: Lambda=-1.97718928D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.99713 -0.57816 -0.53165 0.13673 -0.02405 Iteration 1 RMS(Cart)= 0.00562324 RMS(Int)= 0.00002542 Iteration 2 RMS(Cart)= 0.00002681 RMS(Int)= 0.00001177 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83929 -0.00004 -0.00018 0.00002 -0.00015 2.83914 R2 2.05344 0.00001 -0.00011 0.00009 -0.00001 2.05343 R3 2.06431 -0.00001 0.00008 -0.00007 0.00000 2.06432 R4 2.06591 0.00002 0.00012 -0.00003 0.00009 2.06600 R5 2.64689 -0.00073 -0.00264 -0.00102 -0.00366 2.64323 R6 2.29306 0.00083 0.00104 0.00042 0.00147 2.29452 R7 2.63316 0.00009 0.00043 -0.00063 -0.00020 2.63296 R8 1.90881 0.00007 -0.00035 0.00050 0.00016 1.90897 R9 2.69379 0.00041 0.00019 0.00127 0.00147 2.69525 R10 2.58034 -0.00003 0.00015 -0.00087 -0.00072 2.57962 R11 2.65812 -0.00013 -0.00083 0.00028 -0.00055 2.65757 R12 2.04109 -0.00012 -0.00010 -0.00020 -0.00030 2.04079 R13 2.57386 0.00012 0.00009 0.00029 0.00038 2.57423 R14 2.04492 0.00000 0.00007 -0.00005 0.00002 2.04494 R15 2.77362 0.00004 0.00011 0.00037 0.00048 2.77410 R16 2.04650 0.00001 -0.00002 0.00003 0.00001 2.04651 R17 2.76851 -0.00007 0.00013 -0.00044 -0.00031 2.76819 R18 3.81808 0.00025 0.00194 0.00170 0.00364 3.82171 R19 2.06893 -0.00014 -0.00068 -0.00032 -0.00100 2.06793 R20 2.04772 0.00001 -0.00039 0.00054 0.00014 2.04786 A1 1.90154 0.00000 0.00009 -0.00018 -0.00010 1.90144 A2 1.94194 -0.00004 0.00004 -0.00026 -0.00023 1.94171 A3 1.91568 0.00008 0.00046 0.00026 0.00072 1.91640 A4 1.91249 0.00002 -0.00010 0.00018 0.00009 1.91257 A5 1.90598 -0.00003 -0.00025 -0.00004 -0.00029 1.90569 A6 1.88594 -0.00003 -0.00025 0.00005 -0.00020 1.88574 A7 2.01809 0.00014 0.00079 0.00121 0.00200 2.02010 A8 2.17581 -0.00041 -0.00160 0.00010 -0.00149 2.17431 A9 2.08920 0.00027 0.00080 -0.00132 -0.00052 2.08868 A10 2.10450 0.00052 0.00448 -0.00505 -0.00053 2.10397 A11 2.06854 -0.00024 -0.00067 0.00217 0.00155 2.07009 A12 2.06833 -0.00028 -0.00210 0.00244 0.00038 2.06872 A13 2.07361 0.00053 0.00023 0.00070 0.00092 2.07453 A14 2.14260 -0.00042 0.00064 -0.00167 -0.00104 2.14156 A15 2.06653 -0.00010 -0.00089 0.00106 0.00021 2.06674 A16 2.13810 -0.00001 0.00049 -0.00119 -0.00067 2.13743 A17 2.06990 -0.00005 0.00065 -0.00116 -0.00052 2.06937 A18 2.07374 0.00006 -0.00120 0.00247 0.00126 2.07500 A19 2.08768 0.00000 -0.00055 0.00010 -0.00045 2.08724 A20 2.08155 0.00003 0.00046 -0.00002 0.00043 2.08199 A21 2.11138 -0.00004 -0.00005 -0.00015 -0.00021 2.11117 A22 2.10195 0.00002 0.00006 0.00034 0.00041 2.10236 A23 2.12362 0.00001 -0.00035 0.00012 -0.00023 2.12338 A24 2.05696 -0.00003 0.00023 -0.00051 -0.00029 2.05668 A25 2.04928 -0.00001 -0.00031 -0.00028 -0.00058 2.04869 A26 1.84583 -0.00026 -0.00405 -0.00156 -0.00561 1.84021 A27 1.94329 0.00005 0.00209 0.00106 0.00314 1.94643 A28 1.89173 0.00017 -0.00007 0.00012 0.00004 1.89177 A29 1.93432 0.00003 0.00195 0.00078 0.00272 1.93704 A30 1.77575 0.00002 -0.00004 -0.00030 -0.00033 1.77542 A31 2.11372 0.00010 0.00011 -0.00004 0.00009 2.11382 A32 2.11853 -0.00004 -0.00067 0.00078 0.00009 2.11862 A33 2.05093 -0.00006 0.00055 -0.00072 -0.00018 2.05074 D1 -3.01866 -0.00001 0.00033 -0.00121 -0.00088 -3.01953 D2 0.13763 0.00002 -0.00047 -0.00016 -0.00063 0.13700 D3 -0.90826 -0.00002 0.00029 -0.00127 -0.00098 -0.90924 D4 2.24802 0.00001 -0.00051 -0.00022 -0.00073 2.24730 D5 1.17831 -0.00003 0.00031 -0.00120 -0.00090 1.17742 D6 -1.94858 0.00001 -0.00049 -0.00016 -0.00065 -1.94924 D7 3.04541 0.00001 -0.00169 0.00321 0.00152 3.04694 D8 0.21496 0.00008 -0.00802 0.00435 -0.00368 0.21128 D9 -0.11009 -0.00003 -0.00096 0.00223 0.00128 -0.10881 D10 -2.94054 0.00005 -0.00730 0.00337 -0.00393 -2.94447 D11 0.70086 0.00010 0.00312 -0.00127 0.00188 0.70274 D12 -2.47298 0.00014 0.00278 0.00220 0.00498 -2.46800 D13 -2.75183 0.00003 0.00974 -0.00245 0.00728 -2.74455 D14 0.35751 0.00008 0.00940 0.00101 0.01039 0.36790 D15 -3.03105 0.00004 0.00617 0.00111 0.00727 -3.02379 D16 0.16906 0.00002 0.00720 -0.00130 0.00589 0.17495 D17 0.14137 -0.00000 0.00648 -0.00216 0.00432 0.14569 D18 -2.94170 -0.00002 0.00750 -0.00456 0.00294 -2.93876 D19 3.12470 -0.00001 -0.00058 0.00116 0.00056 3.12526 D20 -0.01202 -0.00005 0.00029 -0.00200 -0.00173 -0.01375 D21 -0.04902 0.00005 -0.00095 0.00461 0.00367 -0.04535 D22 3.09745 0.00001 -0.00008 0.00145 0.00137 3.09882 D23 -0.13041 -0.00006 -0.00637 -0.00081 -0.00719 -0.13760 D24 3.08736 -0.00001 -0.00411 0.00018 -0.00394 3.08342 D25 2.95253 -0.00005 -0.00735 0.00149 -0.00586 2.94667 D26 -0.11288 0.00001 -0.00509 0.00248 -0.00262 -0.11549 D27 0.02644 0.00008 0.00072 0.00131 0.00203 0.02846 D28 -3.07551 0.00008 0.00214 0.00312 0.00525 -3.07026 D29 3.09051 0.00003 -0.00156 0.00032 -0.00125 3.08927 D30 -0.01144 0.00002 -0.00014 0.00212 0.00198 -0.00946 D31 0.05900 -0.00003 0.00433 0.00116 0.00549 0.06449 D32 -2.05350 -0.00003 0.00775 0.00239 0.01013 -2.04337 D33 2.31484 0.00005 0.00897 0.00308 0.01205 2.32689 D34 -3.12075 -0.00002 0.00295 -0.00056 0.00238 -3.11837 D35 1.04993 -0.00003 0.00637 0.00067 0.00703 1.05696 D36 -0.86491 0.00006 0.00759 0.00136 0.00894 -0.85596 D37 -0.04675 -0.00003 -0.00417 -0.00422 -0.00839 -0.05514 D38 3.09015 0.00001 -0.00500 -0.00118 -0.00619 3.08397 D39 2.04167 -0.00025 -0.00975 -0.00637 -0.01612 2.02555 D40 -1.10461 -0.00021 -0.01058 -0.00333 -0.01392 -1.11853 D41 -2.30680 -0.00012 -0.00886 -0.00627 -0.01513 -2.32194 D42 0.83010 -0.00008 -0.00969 -0.00323 -0.01293 0.81717 Item Value Threshold Converged? Maximum Force 0.000826 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.028174 0.001800 NO RMS Displacement 0.005628 0.001200 NO Predicted change in Energy=-8.854961D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006204 0.146454 0.026130 2 6 0 0.127344 0.210933 1.522256 3 7 0 1.246125 -0.425977 2.069186 4 6 0 1.517976 -0.332933 3.432539 5 6 0 0.434642 -0.407586 4.357228 6 6 0 0.601987 -0.184767 5.735670 7 6 0 1.856861 -0.045351 6.247051 8 6 0 3.029213 -0.090613 5.364705 9 6 0 2.784793 -0.206037 3.924995 10 1 0 3.646259 -0.184431 3.267896 11 35 0 4.091213 -1.704360 5.962974 12 1 0 3.725314 0.725888 5.579796 13 1 0 2.028448 0.062076 7.310927 14 1 0 -0.264593 -0.200884 6.383587 15 1 0 -0.538863 -0.696727 3.989868 16 1 0 1.986904 -0.719978 1.448480 17 8 0 -0.673654 0.753827 2.255723 18 1 0 -0.823104 0.774391 -0.288040 19 1 0 0.924727 0.482566 -0.460348 20 1 0 -0.184836 -0.883783 -0.285923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502407 0.000000 3 N 2.457471 1.398734 0.000000 4 C 3.757511 2.424630 1.393302 0.000000 5 C 4.387361 2.917887 2.427751 1.426267 0.000000 6 C 5.750088 4.258488 3.730442 2.483023 1.406327 7 C 6.493196 5.037917 4.239390 2.849390 2.392771 8 C 6.139639 4.824540 3.761956 2.464918 2.801299 9 C 4.800620 3.606807 2.420723 1.365079 2.398053 10 H 4.885544 3.947954 2.693677 2.139801 3.398666 11 Br 7.440359 6.253047 4.989026 3.860760 4.198876 12 H 6.709004 5.447403 4.449444 3.256401 3.688896 13 H 7.560745 6.094675 5.322224 3.931731 3.388973 14 H 6.372695 4.894461 4.576788 3.450170 2.153552 15 H 4.088921 2.712340 2.636002 2.161840 1.079939 16 H 2.587848 2.080866 1.010181 2.075135 3.311785 17 O 2.408775 1.214210 2.261036 2.714624 2.644527 18 H 1.086628 2.120851 3.358439 4.533160 4.955554 19 H 1.092390 2.154141 2.706897 4.021387 4.923576 20 H 1.093280 2.136673 2.793524 4.126738 4.708436 6 7 8 9 10 6 C 0.000000 7 C 1.362225 0.000000 8 C 2.457215 1.467989 0.000000 9 C 2.836131 2.505758 1.464865 0.000000 10 H 3.918865 3.478025 2.187729 1.083683 0.000000 11 Br 3.812550 2.797381 2.022363 2.846940 3.125958 12 H 3.257109 2.128651 1.094301 2.119299 2.485922 13 H 2.139429 1.082965 2.193769 3.479724 4.361671 14 H 1.082135 2.131526 3.449556 3.917073 5.000257 15 H 2.147432 3.355393 3.871526 3.360309 4.277726 16 H 4.537008 4.847506 4.101137 2.652148 2.520029 17 O 3.823381 4.793005 4.908163 3.958366 4.535028 18 H 6.263861 7.110669 6.895079 5.632746 5.791307 19 H 6.240203 6.792406 6.220019 4.813030 4.663843 20 H 6.112880 6.895742 6.548956 5.197102 5.272193 11 12 13 14 15 11 Br 0.000000 12 H 2.487331 0.000000 13 H 3.031877 2.513327 0.000000 14 H 4.627138 4.174248 2.487398 0.000000 15 H 5.132844 4.768114 4.265712 2.459872 0.000000 16 H 5.077182 4.709603 5.914526 5.449218 3.583112 17 O 6.518463 5.513724 5.773643 4.256532 2.264847 18 H 8.328860 7.424417 8.147579 6.765627 4.532713 19 H 7.487881 6.662269 7.860517 6.980046 4.830865 20 H 7.616211 7.230973 7.969028 6.704855 4.294499 16 17 18 19 20 16 H 0.000000 17 O 3.146794 0.000000 18 H 3.625574 2.548233 0.000000 19 H 2.493584 3.163139 1.780384 0.000000 20 H 2.784141 3.062789 1.776775 1.768746 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.576378 -1.169127 -0.097109 2 6 0 3.400287 -0.238181 -0.011233 3 7 0 2.142330 -0.834395 -0.147362 4 6 0 0.980810 -0.085063 0.027750 5 6 0 0.932160 1.241520 -0.493831 6 6 0 -0.143116 2.112439 -0.242761 7 6 0 -1.256382 1.642780 0.386299 8 6 0 -1.324897 0.246340 0.833794 9 6 0 -0.128849 -0.579312 0.650496 10 1 0 -0.158439 -1.594094 1.029591 11 35 0 -2.839821 -0.582508 -0.218807 12 1 0 -1.699504 0.171300 1.859236 13 1 0 -2.128945 2.265948 0.538311 14 1 0 -0.102111 3.126316 -0.618779 15 1 0 1.726927 1.568797 -1.147669 16 1 0 2.077461 -1.841651 -0.106197 17 8 0 3.482178 0.962629 0.148937 18 1 0 5.481022 -0.617909 0.144838 19 1 0 4.465876 -2.011129 0.590014 20 1 0 4.659364 -1.568435 -1.111470 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1217811 0.3462182 0.3090576 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 825.9629542030 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 377 RedAO= T EigKep= 2.10D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147297/Gau-2843649.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000001 -0.000009 -0.000383 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) = -3014.23169907 A.U. after 11 cycles NFock= 11 Conv=0.65D-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 -0.000100008 0.000010466 0.000010325 2 6 0.000419651 -0.000120224 -0.000109228 3 7 -0.000297144 -0.000110782 -0.000154775 4 6 0.000113244 -0.000335675 0.000261673 5 6 0.000110279 0.000262112 -0.000079979 6 6 -0.000083970 -0.000084225 -0.000034602 7 6 0.000056593 -0.000132270 0.000027192 8 6 -0.000063510 0.000376190 -0.000119006 9 6 0.000126259 -0.000007865 0.000060809 10 1 -0.000052821 0.000117628 -0.000008932 11 35 -0.000008503 -0.000103165 0.000054427 12 1 0.000037218 -0.000111166 0.000016208 13 1 0.000000421 0.000020385 -0.000002013 14 1 0.000018369 -0.000012244 0.000007665 15 1 -0.000041967 0.000021435 -0.000005024 16 1 0.000037407 0.000074205 0.000014313 17 8 -0.000296982 0.000120741 0.000050446 18 1 -0.000000471 0.000008998 0.000004284 19 1 0.000006253 -0.000001754 -0.000002130 20 1 0.000019683 0.000007211 0.000008348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419651 RMS 0.000128799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000280395 RMS 0.000063168 Search for a local minimum. Step number 17 out of a maximum of 105 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 11 12 13 14 15 16 17 DE= -1.32D-05 DEPred=-8.85D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 4.44D-02 DXNew= 1.2379D+00 1.3330D-01 Trust test= 1.49D+00 RLast= 4.44D-02 DXMaxT set to 7.36D-01 ITU= 1 1 0 1 1 1 -1 1 1 1 1 1 1 0 1 -1 0 Eigenvalues --- 0.00500 0.00682 0.00792 0.01156 0.01677 Eigenvalues --- 0.01726 0.01801 0.01922 0.02030 0.02232 Eigenvalues --- 0.02343 0.02673 0.03963 0.04135 0.07236 Eigenvalues --- 0.07308 0.07527 0.11874 0.12797 0.14233 Eigenvalues --- 0.15464 0.15862 0.15947 0.16003 0.16022 Eigenvalues --- 0.16155 0.16448 0.16669 0.20270 0.22146 Eigenvalues --- 0.23265 0.23720 0.24560 0.25466 0.31739 Eigenvalues --- 0.33090 0.34225 0.34421 0.34557 0.34978 Eigenvalues --- 0.35210 0.35693 0.35744 0.35921 0.36038 Eigenvalues --- 0.37022 0.41613 0.43322 0.44064 0.46018 Eigenvalues --- 0.47480 0.50710 0.55852 0.99089 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 RFO step: Lambda=-5.91627154D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15067 0.17200 -0.17811 -0.23263 0.06826 RFO-DIIS coefs: 0.01980 Iteration 1 RMS(Cart)= 0.00365180 RMS(Int)= 0.00001525 Iteration 2 RMS(Cart)= 0.00000788 RMS(Int)= 0.00001396 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83914 -0.00002 0.00004 -0.00005 -0.00000 2.83913 R2 2.05343 0.00000 -0.00004 0.00002 -0.00002 2.05341 R3 2.06432 0.00001 0.00004 -0.00000 0.00004 2.06436 R4 2.06600 -0.00001 0.00007 -0.00007 0.00000 2.06600 R5 2.64323 -0.00001 -0.00120 0.00039 -0.00081 2.64241 R6 2.29452 0.00028 0.00041 0.00009 0.00050 2.29502 R7 2.63296 0.00022 -0.00006 0.00021 0.00015 2.63311 R8 1.90897 -0.00000 -0.00007 0.00009 0.00002 1.90899 R9 2.69525 -0.00011 0.00021 -0.00017 0.00005 2.69530 R10 2.57962 0.00007 0.00047 -0.00020 0.00028 2.57990 R11 2.65757 -0.00004 -0.00051 0.00021 -0.00029 2.65728 R12 2.04079 0.00003 -0.00004 0.00011 0.00007 2.04086 R13 2.57423 0.00004 0.00018 0.00000 0.00018 2.57441 R14 2.04494 -0.00001 0.00004 -0.00005 -0.00001 2.04493 R15 2.77410 -0.00001 -0.00002 0.00006 0.00003 2.77413 R16 2.04651 0.00000 -0.00001 -0.00000 -0.00001 2.04650 R17 2.76819 -0.00003 -0.00008 -0.00014 -0.00023 2.76797 R18 3.82171 0.00009 0.00109 0.00025 0.00134 3.82306 R19 2.06793 -0.00006 -0.00030 -0.00007 -0.00037 2.06756 R20 2.04786 -0.00003 -0.00015 0.00006 -0.00009 2.04778 A1 1.90144 -0.00000 -0.00008 -0.00007 -0.00015 1.90129 A2 1.94171 -0.00000 0.00014 -0.00005 0.00009 1.94180 A3 1.91640 -0.00001 0.00034 -0.00018 0.00017 1.91657 A4 1.91257 0.00000 -0.00006 0.00007 0.00001 1.91258 A5 1.90569 0.00001 -0.00015 0.00016 0.00002 1.90571 A6 1.88574 -0.00000 -0.00021 0.00007 -0.00013 1.88561 A7 2.02010 0.00002 0.00003 0.00017 0.00021 2.02030 A8 2.17431 -0.00019 -0.00103 -0.00004 -0.00106 2.17325 A9 2.08868 0.00017 0.00096 -0.00012 0.00085 2.08953 A10 2.10397 0.00018 0.00415 -0.00204 0.00215 2.10612 A11 2.07009 -0.00007 -0.00160 0.00082 -0.00074 2.06935 A12 2.06872 -0.00012 -0.00231 0.00101 -0.00125 2.06746 A13 2.07453 -0.00008 0.00163 -0.00129 0.00034 2.07487 A14 2.14156 0.00005 -0.00081 0.00051 -0.00031 2.14125 A15 2.06674 0.00003 -0.00081 0.00078 0.00002 2.06676 A16 2.13743 0.00003 0.00038 -0.00023 0.00020 2.13763 A17 2.06937 -0.00000 -0.00011 -0.00006 -0.00017 2.06920 A18 2.07500 -0.00003 -0.00022 0.00017 -0.00007 2.07493 A19 2.08724 -0.00002 0.00003 -0.00005 -0.00001 2.08723 A20 2.08199 0.00002 0.00005 0.00009 0.00013 2.08212 A21 2.11117 -0.00000 -0.00016 0.00005 -0.00012 2.11105 A22 2.10236 0.00001 -0.00020 0.00019 0.00001 2.10237 A23 2.12338 -0.00000 0.00001 -0.00005 -0.00004 2.12335 A24 2.05668 -0.00000 0.00017 -0.00015 0.00002 2.05670 A25 2.04869 0.00000 -0.00016 0.00015 0.00001 2.04870 A26 1.84021 -0.00009 -0.00178 -0.00060 -0.00239 1.83782 A27 1.94643 0.00003 0.00077 0.00070 0.00146 1.94789 A28 1.89177 0.00001 0.00000 -0.00070 -0.00071 1.89106 A29 1.93704 0.00004 0.00083 0.00064 0.00147 1.93851 A30 1.77542 0.00000 0.00018 -0.00042 -0.00025 1.77517 A31 2.11382 -0.00003 0.00044 -0.00045 0.00001 2.11383 A32 2.11862 -0.00001 -0.00036 0.00015 -0.00023 2.11839 A33 2.05074 0.00004 -0.00007 0.00030 0.00021 2.05096 D1 -3.01953 -0.00001 -0.00019 -0.00013 -0.00032 -3.01986 D2 0.13700 0.00002 0.00061 -0.00063 -0.00002 0.13698 D3 -0.90924 -0.00001 -0.00023 -0.00012 -0.00035 -0.90959 D4 2.24730 0.00002 0.00057 -0.00062 -0.00005 2.24725 D5 1.17742 -0.00002 -0.00017 -0.00018 -0.00035 1.17706 D6 -1.94924 0.00001 0.00063 -0.00068 -0.00005 -1.94928 D7 3.04694 -0.00002 -0.00118 0.00113 -0.00006 3.04688 D8 0.21128 0.00003 -0.00210 0.00170 -0.00041 0.21086 D9 -0.10881 -0.00006 -0.00197 0.00160 -0.00036 -0.10918 D10 -2.94447 -0.00001 -0.00290 0.00217 -0.00072 -2.94519 D11 0.70274 -0.00003 -0.00379 0.00010 -0.00368 0.69906 D12 -2.46800 0.00003 -0.00186 0.00036 -0.00151 -2.46950 D13 -2.74455 -0.00007 -0.00273 -0.00050 -0.00323 -2.74778 D14 0.36790 -0.00002 -0.00081 -0.00024 -0.00106 0.36684 D15 -3.02379 -0.00004 0.00109 -0.00251 -0.00145 -3.02524 D16 0.17495 0.00001 -0.00048 -0.00006 -0.00056 0.17439 D17 0.14569 -0.00010 -0.00077 -0.00275 -0.00352 0.14216 D18 -2.93876 -0.00005 -0.00233 -0.00030 -0.00263 -2.94139 D19 3.12526 0.00000 0.00148 0.00039 0.00183 3.12709 D20 -0.01375 0.00001 0.00080 0.00136 0.00213 -0.01162 D21 -0.04535 0.00006 0.00338 0.00061 0.00400 -0.04135 D22 3.09882 0.00006 0.00271 0.00158 0.00430 3.10312 D23 -0.13760 0.00006 -0.00204 0.00321 0.00115 -0.13645 D24 3.08342 0.00005 -0.00085 0.00198 0.00112 3.08454 D25 2.94667 0.00001 -0.00047 0.00074 0.00025 2.94692 D26 -0.11549 0.00000 0.00072 -0.00048 0.00022 -0.11527 D27 0.02846 0.00002 0.00208 -0.00140 0.00067 0.02914 D28 -3.07026 -0.00001 0.00195 -0.00115 0.00080 -3.06946 D29 3.08927 0.00003 0.00088 -0.00015 0.00072 3.08998 D30 -0.00946 0.00000 0.00075 0.00010 0.00084 -0.00862 D31 0.06449 -0.00006 0.00041 -0.00058 -0.00017 0.06431 D32 -2.04337 -0.00001 0.00187 0.00070 0.00257 -2.04080 D33 2.32689 0.00002 0.00226 0.00119 0.00346 2.33035 D34 -3.11837 -0.00004 0.00053 -0.00082 -0.00030 -3.11866 D35 1.05696 0.00002 0.00199 0.00046 0.00244 1.05940 D36 -0.85596 0.00005 0.00238 0.00095 0.00333 -0.85263 D37 -0.05514 0.00002 -0.00322 0.00097 -0.00225 -0.05740 D38 3.08397 0.00001 -0.00257 0.00004 -0.00254 3.08142 D39 2.02555 -0.00009 -0.00566 -0.00027 -0.00593 2.01962 D40 -1.11853 -0.00009 -0.00501 -0.00120 -0.00622 -1.12475 D41 -2.32194 -0.00006 -0.00504 -0.00083 -0.00587 -2.32781 D42 0.81717 -0.00007 -0.00439 -0.00176 -0.00616 0.81101 Item Value Threshold Converged? Maximum Force 0.000280 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.011497 0.001800 NO RMS Displacement 0.003651 0.001200 NO Predicted change in Energy=-2.890294D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006879 0.144412 0.025016 2 6 0 0.125957 0.209579 1.521276 3 7 0 1.245424 -0.423756 2.069852 4 6 0 1.517555 -0.331113 3.433260 5 6 0 0.434535 -0.404573 4.358455 6 6 0 0.602780 -0.183746 5.736949 7 6 0 1.858138 -0.046154 6.247887 8 6 0 3.029960 -0.090495 5.364762 9 6 0 2.784661 -0.203185 3.925108 10 1 0 3.645396 -0.178479 3.267238 11 35 0 4.085742 -1.710444 5.959672 12 1 0 3.729251 0.722402 5.582146 13 1 0 2.030398 0.058982 7.311877 14 1 0 -0.263393 -0.199858 6.385398 15 1 0 -0.539546 -0.692107 3.991246 16 1 0 1.987389 -0.715911 1.449675 17 8 0 -0.678540 0.750549 2.252768 18 1 0 -0.824040 0.769697 -0.290160 19 1 0 0.924905 0.483345 -0.460491 20 1 0 -0.180493 -0.886438 -0.287235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502405 0.000000 3 N 2.457268 1.398304 0.000000 4 C 3.758244 2.425815 1.393384 0.000000 5 C 4.388960 2.919244 2.428088 1.426293 0.000000 6 C 5.752301 4.260747 3.730709 2.483045 1.406171 7 C 6.495198 5.040507 4.239573 2.849443 2.392711 8 C 6.140610 4.826558 3.761923 2.464947 2.801344 9 C 4.800793 3.607976 2.420718 1.365225 2.398216 10 H 4.884165 3.947838 2.693280 2.139759 3.398750 11 Br 7.436247 6.250260 4.985346 3.857577 4.195296 12 H 6.713555 5.453199 4.451886 3.258713 3.690888 13 H 7.563086 6.097593 5.322410 3.931774 3.388859 14 H 6.375424 4.896827 4.577182 3.450235 2.153488 15 H 4.090150 2.712321 2.636263 2.161788 1.079977 16 H 2.586935 2.080045 1.010191 2.074470 3.311991 17 O 2.408336 1.214474 2.261435 2.717791 2.647104 18 H 1.086620 2.120737 3.358075 4.534171 4.957069 19 H 1.092412 2.154220 2.707065 4.021924 4.924540 20 H 1.093280 2.136791 2.793416 4.127207 4.710932 6 7 8 9 10 6 C 0.000000 7 C 1.362320 0.000000 8 C 2.457320 1.468006 0.000000 9 C 2.836151 2.505675 1.464744 0.000000 10 H 3.918802 3.477940 2.187718 1.083636 0.000000 11 Br 3.809389 2.795559 2.023074 2.846769 3.128901 12 H 3.258818 2.129543 1.094106 2.120080 2.485441 13 H 2.139488 1.082960 2.193792 3.479633 4.361618 14 H 1.082128 2.131532 3.449613 3.917100 5.000201 15 H 2.147281 3.355380 3.871673 3.360621 4.278053 16 H 4.536635 4.846454 4.099513 2.650717 2.518205 17 O 3.828080 4.799005 4.913739 3.962334 4.537473 18 H 6.266650 7.113772 6.897201 5.633622 5.790507 19 H 6.241557 6.793646 6.220460 4.812846 4.662086 20 H 6.115397 6.897095 6.548710 5.196422 5.270001 11 12 13 14 15 11 Br 0.000000 12 H 2.487640 0.000000 13 H 3.030473 2.513602 0.000000 14 H 4.623645 4.175762 2.487336 0.000000 15 H 5.128840 4.770160 4.265599 2.459783 0.000000 16 H 5.072697 4.709580 5.913351 5.449192 3.584069 17 O 6.518896 5.523964 5.780242 4.260780 2.263378 18 H 8.325710 7.430927 8.151312 6.768857 4.533017 19 H 7.484791 6.665956 7.862054 6.981763 4.831591 20 H 7.609441 7.233540 7.970468 6.708375 4.297916 16 17 18 19 20 16 H 0.000000 17 O 3.146847 0.000000 18 H 3.624664 2.547159 0.000000 19 H 2.493155 3.162943 1.780399 0.000000 20 H 2.783101 3.062580 1.776779 1.768680 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.574748 -1.170573 -0.098227 2 6 0 3.399939 -0.237960 -0.012924 3 7 0 2.141234 -0.832779 -0.143710 4 6 0 0.979438 -0.083636 0.031029 5 6 0 0.929938 1.242712 -0.491142 6 6 0 -0.146361 2.112635 -0.241881 7 6 0 -1.259504 1.642506 0.387251 8 6 0 -1.326334 0.246811 0.837372 9 6 0 -0.129116 -0.577445 0.656410 10 1 0 -0.156441 -1.590745 1.039480 11 35 0 -2.837283 -0.583649 -0.221022 12 1 0 -1.704719 0.171369 1.861188 13 1 0 -2.133122 2.264669 0.537270 14 1 0 -0.106435 3.126073 -0.619175 15 1 0 1.724799 1.570181 -1.144832 16 1 0 2.075891 -1.839860 -0.098936 17 8 0 3.484912 0.963544 0.142363 18 1 0 5.480556 -0.619306 0.139175 19 1 0 4.465213 -2.009769 0.592509 20 1 0 4.654731 -1.574091 -1.111163 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1189066 0.3464214 0.3092301 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 826.0093466348 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 377 RedAO= T EigKep= 2.11D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147297/Gau-2843649.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000165 0.000025 -0.000143 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3014.23170244 A.U. after 10 cycles NFock= 10 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 -0.000011936 -0.000031588 -0.000032077 2 6 -0.000176230 0.000178894 0.000022215 3 7 0.000060664 -0.000232255 -0.000047231 4 6 0.000005870 -0.000043034 0.000247845 5 6 0.000036612 -0.000002167 -0.000126554 6 6 -0.000018377 -0.000039134 0.000025109 7 6 0.000030215 -0.000050758 0.000004206 8 6 -0.000102346 0.000267287 -0.000052301 9 6 0.000037354 -0.000011563 -0.000016117 10 1 -0.000009361 0.000033597 -0.000007054 11 35 0.000022534 -0.000089992 0.000016320 12 1 0.000021850 -0.000065482 0.000011927 13 1 0.000005953 0.000024323 -0.000002939 14 1 0.000011887 -0.000027377 -0.000001361 15 1 -0.000026737 0.000078057 -0.000002854 16 1 0.000016419 0.000053015 -0.000014845 17 8 0.000078768 -0.000055352 -0.000040145 18 1 0.000002289 0.000008307 0.000008998 19 1 0.000000204 0.000001353 -0.000003901 20 1 0.000014368 0.000003868 0.000010758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267287 RMS 0.000074920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135353 RMS 0.000033306 Search for a local minimum. Step number 18 out of a maximum of 105 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 11 12 13 14 15 16 17 18 DE= -3.38D-06 DEPred=-2.89D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-02 DXNew= 1.2379D+00 5.3165D-02 Trust test= 1.17D+00 RLast= 1.77D-02 DXMaxT set to 7.36D-01 ITU= 1 1 1 0 1 1 1 -1 1 1 1 1 1 1 0 1 -1 0 Eigenvalues --- 0.00468 0.00684 0.00796 0.00939 0.01679 Eigenvalues --- 0.01723 0.01807 0.01915 0.02096 0.02261 Eigenvalues --- 0.02289 0.02608 0.03722 0.04131 0.07219 Eigenvalues --- 0.07307 0.07524 0.11897 0.12595 0.14324 Eigenvalues --- 0.15590 0.15867 0.15946 0.16001 0.16023 Eigenvalues --- 0.16154 0.16482 0.16733 0.20689 0.22137 Eigenvalues --- 0.23374 0.23924 0.24940 0.25586 0.31972 Eigenvalues --- 0.34170 0.34204 0.34428 0.34560 0.34992 Eigenvalues --- 0.35208 0.35692 0.35742 0.35935 0.36035 Eigenvalues --- 0.37690 0.42897 0.43397 0.44901 0.45979 Eigenvalues --- 0.47498 0.50739 0.56574 1.02306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 RFO step: Lambda=-1.73873022D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.44283 -0.36320 -0.07585 -0.03073 0.00336 RFO-DIIS coefs: 0.02382 -0.00023 Iteration 1 RMS(Cart)= 0.00131295 RMS(Int)= 0.00000673 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000665 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83913 0.00002 0.00005 -0.00000 0.00004 2.83918 R2 2.05341 0.00000 -0.00000 -0.00000 -0.00001 2.05341 R3 2.06436 0.00000 0.00002 0.00000 0.00002 2.06438 R4 2.06600 -0.00001 0.00000 -0.00003 -0.00002 2.06598 R5 2.64241 0.00014 -0.00045 0.00044 -0.00001 2.64240 R6 2.29502 -0.00010 0.00024 -0.00016 0.00008 2.29510 R7 2.63311 0.00010 0.00006 0.00022 0.00029 2.63340 R8 1.90899 0.00001 0.00007 -0.00004 0.00003 1.90901 R9 2.69530 -0.00008 0.00005 -0.00012 -0.00007 2.69524 R10 2.57990 -0.00002 0.00017 -0.00016 0.00000 2.57990 R11 2.65728 0.00002 -0.00016 0.00010 -0.00005 2.65723 R12 2.04086 0.00000 -0.00002 0.00000 -0.00002 2.04085 R13 2.57441 0.00002 0.00014 -0.00005 0.00009 2.57450 R14 2.04493 -0.00001 -0.00001 -0.00002 -0.00003 2.04490 R15 2.77413 -0.00002 0.00001 -0.00004 -0.00004 2.77409 R16 2.04650 0.00000 0.00000 -0.00000 -0.00000 2.04650 R17 2.76797 -0.00003 -0.00013 -0.00001 -0.00014 2.76782 R18 3.82306 0.00009 0.00075 0.00038 0.00112 3.82418 R19 2.06756 -0.00003 -0.00017 -0.00005 -0.00022 2.06735 R20 2.04778 -0.00000 -0.00002 0.00000 -0.00002 2.04775 A1 1.90129 -0.00001 -0.00008 -0.00001 -0.00010 1.90120 A2 1.94180 0.00001 0.00004 0.00001 0.00006 1.94186 A3 1.91657 -0.00001 0.00014 -0.00014 -0.00000 1.91657 A4 1.91258 0.00000 0.00000 -0.00001 -0.00001 1.91257 A5 1.90571 0.00002 0.00001 0.00012 0.00013 1.90583 A6 1.88561 -0.00000 -0.00011 0.00003 -0.00008 1.88553 A7 2.02030 -0.00000 0.00013 -0.00005 0.00008 2.02038 A8 2.17325 0.00003 -0.00062 0.00036 -0.00025 2.17300 A9 2.08953 -0.00003 0.00047 -0.00031 0.00016 2.08970 A10 2.10612 -0.00007 0.00117 -0.00090 0.00030 2.10642 A11 2.06935 0.00002 -0.00077 0.00025 -0.00049 2.06886 A12 2.06746 0.00005 -0.00098 0.00048 -0.00046 2.06700 A13 2.07487 -0.00006 0.00054 -0.00043 0.00011 2.07497 A14 2.14125 0.00000 -0.00044 0.00014 -0.00030 2.14095 A15 2.06676 0.00006 -0.00006 0.00028 0.00023 2.06699 A16 2.13763 -0.00002 0.00009 -0.00013 -0.00003 2.13760 A17 2.06920 0.00002 -0.00006 0.00012 0.00006 2.06926 A18 2.07493 -0.00000 -0.00004 0.00005 0.00001 2.07494 A19 2.08723 -0.00001 0.00001 0.00001 0.00002 2.08725 A20 2.08212 0.00001 0.00005 0.00001 0.00005 2.08217 A21 2.11105 0.00000 -0.00010 0.00004 -0.00006 2.11099 A22 2.10237 -0.00000 -0.00001 0.00002 0.00002 2.10239 A23 2.12335 0.00001 0.00003 0.00000 0.00003 2.12338 A24 2.05670 -0.00001 -0.00002 -0.00002 -0.00005 2.05665 A25 2.04870 0.00002 -0.00007 0.00009 0.00003 2.04873 A26 1.83782 -0.00003 -0.00103 -0.00019 -0.00122 1.83660 A27 1.94789 0.00002 0.00056 0.00029 0.00086 1.94875 A28 1.89106 -0.00003 -0.00014 -0.00049 -0.00063 1.89043 A29 1.93851 0.00002 0.00056 0.00032 0.00088 1.93939 A30 1.77517 0.00000 -0.00004 -0.00014 -0.00018 1.77499 A31 2.11383 -0.00004 0.00012 -0.00020 -0.00008 2.11376 A32 2.11839 0.00001 -0.00010 0.00005 -0.00005 2.11834 A33 2.05096 0.00003 -0.00002 0.00015 0.00013 2.05108 D1 -3.01986 -0.00000 -0.00045 -0.00005 -0.00050 -3.02036 D2 0.13698 0.00001 0.00024 -0.00024 0.00000 0.13698 D3 -0.90959 -0.00001 -0.00048 -0.00006 -0.00054 -0.91013 D4 2.24725 0.00000 0.00021 -0.00025 -0.00003 2.24721 D5 1.17706 -0.00001 -0.00049 -0.00010 -0.00060 1.17647 D6 -1.94928 0.00000 0.00019 -0.00029 -0.00009 -1.94938 D7 3.04688 -0.00001 -0.00049 0.00016 -0.00034 3.04655 D8 0.21086 0.00003 0.00144 0.00070 0.00214 0.21301 D9 -0.10918 -0.00002 -0.00116 0.00034 -0.00082 -0.10999 D10 -2.94519 0.00002 0.00078 0.00088 0.00166 -2.94353 D11 0.69906 0.00001 -0.00046 0.00089 0.00043 0.69949 D12 -2.46950 0.00003 0.00164 0.00026 0.00190 -2.46760 D13 -2.74778 -0.00003 -0.00236 0.00031 -0.00205 -2.74983 D14 0.36684 -0.00002 -0.00027 -0.00031 -0.00058 0.36626 D15 -3.02524 -0.00003 -0.00042 -0.00061 -0.00103 -3.02627 D16 0.17439 -0.00003 -0.00050 -0.00142 -0.00192 0.17247 D17 0.14216 -0.00004 -0.00242 -0.00001 -0.00243 0.13973 D18 -2.94139 -0.00005 -0.00250 -0.00081 -0.00331 -2.94471 D19 3.12709 -0.00000 0.00113 -0.00022 0.00091 3.12800 D20 -0.01162 -0.00000 0.00075 0.00009 0.00084 -0.01078 D21 -0.04135 0.00001 0.00322 -0.00085 0.00237 -0.03898 D22 3.10312 0.00001 0.00284 -0.00054 0.00230 3.10542 D23 -0.13645 0.00004 0.00017 0.00094 0.00111 -0.13535 D24 3.08454 0.00003 0.00067 0.00021 0.00088 3.08542 D25 2.94692 0.00004 0.00025 0.00175 0.00199 2.94892 D26 -0.11527 0.00003 0.00075 0.00102 0.00177 -0.11350 D27 0.02914 0.00001 0.00119 -0.00094 0.00025 0.02939 D28 -3.06946 -0.00000 0.00103 -0.00091 0.00012 -3.06934 D29 3.08998 0.00001 0.00069 -0.00019 0.00049 3.09047 D30 -0.00862 0.00000 0.00052 -0.00016 0.00036 -0.00826 D31 0.06431 -0.00003 -0.00039 0.00012 -0.00026 0.06405 D32 -2.04080 0.00002 0.00061 0.00084 0.00145 -2.03935 D33 2.33035 0.00002 0.00095 0.00097 0.00192 2.33227 D34 -3.11866 -0.00002 -0.00023 0.00009 -0.00013 -3.11880 D35 1.05940 0.00003 0.00077 0.00081 0.00158 1.06099 D36 -0.85263 0.00003 0.00111 0.00095 0.00206 -0.85057 D37 -0.05740 0.00002 -0.00190 0.00080 -0.00110 -0.05850 D38 3.08142 0.00002 -0.00153 0.00050 -0.00104 3.08039 D39 2.01962 -0.00003 -0.00339 0.00023 -0.00316 2.01646 D40 -1.12475 -0.00003 -0.00302 -0.00007 -0.00309 -1.12784 D41 -2.32781 -0.00003 -0.00324 -0.00004 -0.00327 -2.33108 D42 0.81101 -0.00004 -0.00287 -0.00034 -0.00321 0.80781 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.006129 0.001800 NO RMS Displacement 0.001313 0.001200 NO Predicted change in Energy=-8.620830D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007308 0.143729 0.024658 2 6 0 0.125935 0.209282 1.520960 3 7 0 1.244912 -0.424341 2.070188 4 6 0 1.517133 -0.331250 3.433703 5 6 0 0.434255 -0.404163 4.359052 6 6 0 0.602989 -0.184052 5.737572 7 6 0 1.858550 -0.046451 6.248139 8 6 0 3.030036 -0.089726 5.364550 9 6 0 2.784294 -0.201709 3.924994 10 1 0 3.644611 -0.175235 3.266666 11 35 0 4.083747 -1.712346 5.957874 12 1 0 3.730570 0.721692 5.582885 13 1 0 2.031224 0.058036 7.312125 14 1 0 -0.262908 -0.200487 6.386358 15 1 0 -0.540340 -0.689896 3.991826 16 1 0 1.987604 -0.715161 1.450229 17 8 0 -0.679016 0.750477 2.251855 18 1 0 -0.823575 0.768901 -0.290823 19 1 0 0.925429 0.482628 -0.460718 20 1 0 -0.179802 -0.887219 -0.287391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502428 0.000000 3 N 2.457348 1.398299 0.000000 4 C 3.758559 2.426148 1.393536 0.000000 5 C 4.389697 2.919956 2.428265 1.426259 0.000000 6 C 5.753231 4.261703 3.730886 2.482970 1.406143 7 C 6.495766 5.041188 4.239649 2.849338 2.392745 8 C 6.140507 4.826633 3.761842 2.464828 2.801424 9 C 4.800375 3.607654 2.420654 1.365226 2.398349 10 H 4.882861 3.946698 2.692985 2.139720 3.398839 11 Br 7.434071 6.248450 4.983175 3.855693 4.193611 12 H 6.714954 5.454832 4.453193 3.259904 3.692021 13 H 7.563779 6.098409 5.322488 3.931665 3.388891 14 H 6.376733 4.898082 4.577439 3.450191 2.153483 15 H 4.090632 2.712494 2.636349 2.161788 1.079969 16 H 2.586797 2.079762 1.010206 2.074342 3.312229 17 O 2.408234 1.214515 2.261570 2.718450 2.648177 18 H 1.086617 2.120684 3.358101 4.534462 4.957777 19 H 1.092423 2.154288 2.707425 4.022316 4.925224 20 H 1.093270 2.136803 2.793251 4.127376 4.711671 6 7 8 9 10 6 C 0.000000 7 C 1.362368 0.000000 8 C 2.457356 1.467985 0.000000 9 C 2.836167 2.505615 1.464667 0.000000 10 H 3.918790 3.477899 2.187723 1.083625 0.000000 11 Br 3.807872 2.794810 2.023669 2.846613 3.130199 12 H 3.259764 2.130039 1.093992 2.120545 2.485304 13 H 2.139551 1.082959 2.193743 3.479546 4.361556 14 H 1.082114 2.131529 3.449614 3.917110 5.000182 15 H 2.147256 3.355539 3.871971 3.360950 4.278382 16 H 4.536578 4.846005 4.098748 2.650058 2.517267 17 O 3.829766 4.800482 4.914456 3.962394 4.536578 18 H 6.267755 7.114536 6.897159 5.633109 5.788939 19 H 6.242374 6.794071 6.220186 4.812294 4.660486 20 H 6.116158 6.897458 6.548549 5.196150 5.269192 11 12 13 14 15 11 Br 0.000000 12 H 2.487949 0.000000 13 H 3.030033 2.513660 0.000000 14 H 4.621983 4.176583 2.487352 0.000000 15 H 5.127663 4.771239 4.265762 2.459730 0.000000 16 H 5.070212 4.709705 5.912830 5.449317 3.584809 17 O 6.517974 5.526395 5.781973 4.262815 2.263052 18 H 8.323738 7.432558 8.152302 6.770436 4.533144 19 H 7.482727 6.667167 7.862579 6.982925 4.832023 20 H 7.606709 7.234622 7.970872 6.709503 4.298910 16 17 18 19 20 16 H 0.000000 17 O 3.146675 0.000000 18 H 3.624422 2.546851 0.000000 19 H 2.492917 3.162916 1.780402 0.000000 20 H 2.783268 3.062521 1.776848 1.768632 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.573934 -1.170966 -0.098520 2 6 0 3.399431 -0.237931 -0.013202 3 7 0 2.140465 -0.832228 -0.143804 4 6 0 0.978649 -0.082922 0.031316 5 6 0 0.928857 1.243332 -0.490971 6 6 0 -0.147936 2.112771 -0.242314 7 6 0 -1.260717 1.642512 0.387466 8 6 0 -1.326498 0.247300 0.839169 9 6 0 -0.128894 -0.576381 0.658763 10 1 0 -0.154987 -1.588951 1.043813 11 35 0 -2.835930 -0.584293 -0.221635 12 1 0 -1.706449 0.171683 1.862271 13 1 0 -2.134753 2.264207 0.536984 14 1 0 -0.108688 3.125952 -0.620329 15 1 0 1.724309 1.571421 -1.143616 16 1 0 2.074943 -1.839219 -0.096980 17 8 0 3.485149 0.963641 0.141471 18 1 0 5.479948 -0.619779 0.138263 19 1 0 4.464483 -2.009800 0.592686 20 1 0 4.653326 -1.575075 -1.111254 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1173779 0.3465775 0.3093614 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 826.0482171900 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 377 RedAO= T EigKep= 2.11D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147297/Gau-2843649.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000083 0.000008 -0.000076 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3014.23170361 A.U. after 9 cycles NFock= 9 Conv=0.69D-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 0.000028068 -0.000027458 -0.000022903 2 6 -0.000318431 0.000199017 0.000065727 3 7 0.000140961 -0.000200323 0.000004956 4 6 -0.000035222 0.000066922 0.000116259 5 6 0.000019937 0.000005425 -0.000100852 6 6 0.000009784 -0.000046643 0.000026690 7 6 0.000018583 -0.000026779 0.000005394 8 6 -0.000082317 0.000164579 -0.000017950 9 6 0.000036397 -0.000044413 -0.000006244 10 1 0.000000260 0.000008712 -0.000002765 11 35 0.000011378 -0.000043314 -0.000006204 12 1 0.000016802 -0.000040791 0.000010780 13 1 0.000001323 0.000026672 -0.000003680 14 1 0.000003573 -0.000024168 -0.000002256 15 1 -0.000019433 0.000036561 -0.000004765 16 1 0.000004862 0.000024263 -0.000008459 17 8 0.000156493 -0.000086786 -0.000064397 18 1 0.000002158 0.000004047 0.000004318 19 1 -0.000001939 0.000003424 -0.000002902 20 1 0.000006763 0.000001052 0.000009253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318431 RMS 0.000073388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181128 RMS 0.000034440 Search for a local minimum. Step number 19 out of a maximum of 105 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 11 12 13 14 15 16 17 18 19 DE= -1.16D-06 DEPred=-8.62D-07 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 1.2379D+00 3.3147D-02 Trust test= 1.35D+00 RLast= 1.10D-02 DXMaxT set to 7.36D-01 ITU= 1 1 1 1 0 1 1 1 -1 1 1 1 1 1 1 0 1 -1 0 Eigenvalues --- 0.00456 0.00678 0.00730 0.00800 0.01606 Eigenvalues --- 0.01725 0.01810 0.01927 0.01992 0.02278 Eigenvalues --- 0.02300 0.02772 0.03501 0.04148 0.07226 Eigenvalues --- 0.07307 0.07523 0.11908 0.12485 0.14322 Eigenvalues --- 0.15559 0.15871 0.15950 0.16003 0.16021 Eigenvalues --- 0.16155 0.16487 0.16807 0.20752 0.22117 Eigenvalues --- 0.23469 0.23864 0.25194 0.25437 0.31988 Eigenvalues --- 0.33852 0.34189 0.34417 0.34561 0.34974 Eigenvalues --- 0.35210 0.35692 0.35737 0.35960 0.36051 Eigenvalues --- 0.37445 0.41639 0.43443 0.43910 0.45998 Eigenvalues --- 0.47497 0.50855 0.56169 1.03565 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 RFO step: Lambda=-9.96424412D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.36443 -1.39096 -0.11909 0.19411 -0.02721 RFO-DIIS coefs: -0.00426 -0.00630 -0.01072 Iteration 1 RMS(Cart)= 0.00125956 RMS(Int)= 0.00000449 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000438 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83918 0.00001 0.00002 0.00000 0.00002 2.83920 R2 2.05341 -0.00000 -0.00001 0.00001 -0.00000 2.05341 R3 2.06438 0.00000 0.00002 -0.00002 0.00001 2.06439 R4 2.06598 -0.00001 -0.00004 0.00001 -0.00003 2.06595 R5 2.64240 0.00015 0.00031 0.00015 0.00046 2.64286 R6 2.29510 -0.00018 -0.00000 -0.00017 -0.00018 2.29492 R7 2.63340 0.00002 0.00050 -0.00018 0.00032 2.63372 R8 1.90901 0.00000 -0.00002 0.00002 0.00001 1.90902 R9 2.69524 -0.00006 -0.00025 0.00009 -0.00017 2.69507 R10 2.57990 -0.00001 -0.00010 0.00002 -0.00008 2.57982 R11 2.65723 0.00002 0.00003 0.00002 0.00004 2.65727 R12 2.04085 0.00001 0.00001 -0.00002 -0.00001 2.04083 R13 2.57450 0.00000 0.00003 0.00002 0.00006 2.57456 R14 2.04490 -0.00000 -0.00004 0.00001 -0.00003 2.04487 R15 2.77409 -0.00002 -0.00006 -0.00003 -0.00010 2.77399 R16 2.04650 -0.00000 -0.00000 0.00000 -0.00000 2.04649 R17 2.76782 -0.00002 -0.00011 -0.00001 -0.00012 2.76770 R18 3.82418 0.00004 0.00112 0.00011 0.00123 3.82541 R19 2.06735 -0.00002 -0.00021 -0.00003 -0.00024 2.06710 R20 2.04775 0.00000 -0.00005 0.00004 -0.00001 2.04774 A1 1.90120 -0.00001 -0.00008 0.00005 -0.00003 1.90117 A2 1.94186 0.00001 0.00004 -0.00004 0.00000 1.94186 A3 1.91657 -0.00001 -0.00012 0.00003 -0.00009 1.91648 A4 1.91257 -0.00000 -0.00001 -0.00002 -0.00003 1.91255 A5 1.90583 0.00001 0.00021 -0.00004 0.00017 1.90600 A6 1.88553 0.00000 -0.00004 0.00002 -0.00002 1.88551 A7 2.02038 -0.00003 0.00006 -0.00018 -0.00012 2.02026 A8 2.17300 0.00008 -0.00007 0.00031 0.00024 2.17324 A9 2.08970 -0.00005 0.00001 -0.00013 -0.00012 2.08957 A10 2.10642 -0.00012 -0.00040 -0.00032 -0.00074 2.10568 A11 2.06886 0.00004 -0.00023 0.00011 -0.00014 2.06873 A12 2.06700 0.00006 -0.00007 0.00011 0.00002 2.06702 A13 2.07497 -0.00006 -0.00055 0.00026 -0.00028 2.07469 A14 2.14095 0.00003 0.00012 -0.00018 -0.00006 2.14089 A15 2.06699 0.00004 0.00045 -0.00009 0.00035 2.06734 A16 2.13760 -0.00001 -0.00005 -0.00001 -0.00008 2.13752 A17 2.06926 0.00001 0.00027 -0.00017 0.00011 2.06937 A18 2.07494 0.00000 -0.00020 0.00016 -0.00003 2.07491 A19 2.08725 -0.00000 -0.00004 0.00009 0.00005 2.08730 A20 2.08217 -0.00000 0.00009 -0.00008 0.00001 2.08219 A21 2.11099 0.00000 -0.00000 -0.00002 -0.00002 2.11097 A22 2.10239 -0.00001 0.00008 -0.00008 -0.00001 2.10239 A23 2.12338 0.00001 -0.00000 0.00007 0.00006 2.12345 A24 2.05665 0.00000 -0.00006 0.00001 -0.00005 2.05660 A25 2.04873 0.00002 0.00010 0.00002 0.00012 2.04885 A26 1.83660 -0.00001 -0.00119 -0.00005 -0.00124 1.83536 A27 1.94875 0.00001 0.00097 0.00010 0.00107 1.94982 A28 1.89043 -0.00004 -0.00088 -0.00013 -0.00101 1.88942 A29 1.93939 0.00001 0.00099 0.00005 0.00103 1.94041 A30 1.77499 0.00000 -0.00030 -0.00001 -0.00030 1.77469 A31 2.11376 -0.00003 -0.00027 0.00008 -0.00019 2.11357 A32 2.11834 0.00001 -0.00005 0.00009 0.00004 2.11838 A33 2.05108 0.00002 0.00032 -0.00017 0.00016 2.05124 D1 -3.02036 0.00000 -0.00043 -0.00015 -0.00059 -3.02094 D2 0.13698 -0.00000 -0.00029 0.00003 -0.00025 0.13673 D3 -0.91013 -0.00000 -0.00046 -0.00017 -0.00064 -0.91077 D4 2.24721 -0.00000 -0.00032 0.00001 -0.00030 2.24691 D5 1.17647 -0.00000 -0.00057 -0.00015 -0.00072 1.17575 D6 -1.94938 -0.00000 -0.00042 0.00004 -0.00038 -1.94976 D7 3.04655 -0.00001 -0.00035 -0.00017 -0.00052 3.04603 D8 0.21301 0.00001 0.00239 0.00020 0.00259 0.21559 D9 -0.10999 -0.00000 -0.00048 -0.00035 -0.00083 -0.11082 D10 -2.94353 0.00002 0.00225 0.00002 0.00227 -2.94126 D11 0.69949 0.00002 0.00224 0.00042 0.00265 0.70215 D12 -2.46760 0.00001 0.00301 -0.00011 0.00290 -2.46470 D13 -2.74983 -0.00001 -0.00052 0.00005 -0.00047 -2.75030 D14 0.36626 -0.00002 0.00025 -0.00048 -0.00023 0.36603 D15 -3.02627 -0.00003 -0.00134 -0.00059 -0.00192 -3.02819 D16 0.17247 -0.00002 -0.00164 -0.00021 -0.00184 0.17063 D17 0.13973 -0.00002 -0.00207 -0.00008 -0.00215 0.13759 D18 -2.94471 -0.00001 -0.00237 0.00030 -0.00207 -2.94678 D19 3.12800 0.00001 0.00045 0.00048 0.00094 3.12895 D20 -0.01078 0.00001 0.00100 -0.00023 0.00078 -0.01000 D21 -0.03898 -0.00001 0.00122 -0.00004 0.00118 -0.03780 D22 3.10542 -0.00000 0.00177 -0.00074 0.00102 3.10644 D23 -0.13535 0.00003 0.00178 0.00024 0.00203 -0.13332 D24 3.08542 0.00002 0.00108 0.00034 0.00142 3.08684 D25 2.94892 0.00002 0.00210 -0.00015 0.00196 2.95087 D26 -0.11350 0.00002 0.00140 -0.00005 0.00135 -0.11215 D27 0.02939 -0.00001 -0.00061 -0.00029 -0.00090 0.02849 D28 -3.06934 -0.00001 -0.00073 -0.00037 -0.00111 -3.07045 D29 3.09047 0.00000 0.00011 -0.00039 -0.00028 3.09019 D30 -0.00826 -0.00000 -0.00002 -0.00047 -0.00049 -0.00875 D31 0.06405 -0.00002 -0.00016 0.00018 0.00002 0.06407 D32 -2.03935 0.00002 0.00181 0.00038 0.00219 -2.03716 D33 2.33227 0.00002 0.00235 0.00037 0.00273 2.33500 D34 -3.11880 -0.00002 -0.00004 0.00026 0.00022 -3.11858 D35 1.06099 0.00003 0.00194 0.00046 0.00239 1.06338 D36 -0.85057 0.00002 0.00248 0.00045 0.00293 -0.84765 D37 -0.05850 0.00002 -0.00017 -0.00001 -0.00018 -0.05868 D38 3.08039 0.00002 -0.00069 0.00067 -0.00003 3.08036 D39 2.01646 -0.00000 -0.00234 -0.00017 -0.00251 2.01395 D40 -1.12784 -0.00001 -0.00286 0.00051 -0.00235 -1.13020 D41 -2.33108 -0.00002 -0.00267 -0.00023 -0.00290 -2.33397 D42 0.80781 -0.00002 -0.00320 0.00046 -0.00274 0.80507 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.004521 0.001800 NO RMS Displacement 0.001260 0.001200 NO Predicted change in Energy=-4.157786D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007403 0.143443 0.024765 2 6 0 0.126470 0.209666 1.521013 3 7 0 1.244644 -0.425837 2.070320 4 6 0 1.517004 -0.331423 3.433889 5 6 0 0.434098 -0.404337 4.359068 6 6 0 0.602982 -0.185206 5.737750 7 6 0 1.858519 -0.046267 6.248092 8 6 0 3.029833 -0.088214 5.364296 9 6 0 2.784104 -0.200347 3.924813 10 1 0 3.644229 -0.172882 3.266285 11 35 0 4.081866 -1.713147 5.956493 12 1 0 3.731466 0.721851 5.583485 13 1 0 2.031339 0.058538 7.312022 14 1 0 -0.262726 -0.202880 6.386731 15 1 0 -0.540656 -0.689340 3.991717 16 1 0 1.987560 -0.716269 1.450442 17 8 0 -0.677280 0.752369 2.251958 18 1 0 -0.822778 0.769488 -0.290832 19 1 0 0.925815 0.480978 -0.461018 20 1 0 -0.180932 -0.887477 -0.286588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502438 0.000000 3 N 2.457466 1.398540 0.000000 4 C 3.758527 2.425996 1.393705 0.000000 5 C 4.389569 2.919964 2.428130 1.426170 0.000000 6 C 5.753340 4.261907 3.730907 2.482859 1.406166 7 C 6.495569 5.040910 4.239657 2.849155 2.392823 8 C 6.139979 4.825875 3.761804 2.464604 2.801474 9 C 4.799858 3.606852 2.420729 1.365184 2.398482 10 H 4.882009 3.945496 2.693014 2.139698 3.398924 11 Br 7.431930 6.246267 4.980898 3.853726 4.191773 12 H 6.715844 5.455456 4.454638 3.260979 3.693255 13 H 7.563573 6.098126 5.322494 3.931478 3.389007 14 H 6.377109 4.898660 4.577474 3.450107 2.153500 15 H 4.090306 2.712499 2.636000 2.161769 1.079963 16 H 2.587021 2.079902 1.010210 2.074510 3.312198 17 O 2.408313 1.214422 2.261625 2.717802 2.648215 18 H 1.086616 2.120674 3.358285 4.534329 4.957739 19 H 1.092426 2.154300 2.707700 4.022412 4.925322 20 H 1.093255 2.136737 2.792919 4.127243 4.711031 6 7 8 9 10 6 C 0.000000 7 C 1.362397 0.000000 8 C 2.457332 1.467934 0.000000 9 C 2.836240 2.505608 1.464605 0.000000 10 H 3.918860 3.477925 2.187761 1.083618 0.000000 11 Br 3.805927 2.794063 2.024322 2.846133 3.130681 12 H 3.260975 2.130642 1.093863 2.121117 2.485472 13 H 2.139614 1.082958 2.193664 3.479491 4.361531 14 H 1.082100 2.131532 3.449561 3.917170 5.000237 15 H 2.147252 3.355714 3.872173 3.361193 4.278580 16 H 4.536528 4.845926 4.098663 2.650127 2.517362 17 O 3.829995 4.799706 4.912831 3.960718 4.534356 18 H 6.268017 7.114235 6.896285 5.632215 5.787512 19 H 6.242815 6.794121 6.219739 4.811752 4.659409 20 H 6.115583 6.897031 6.548307 5.196103 5.269289 11 12 13 14 15 11 Br 0.000000 12 H 2.488198 0.000000 13 H 3.030014 2.513614 0.000000 14 H 4.619685 4.177786 2.487416 0.000000 15 H 5.126036 4.772443 4.266017 2.459670 0.000000 16 H 5.067976 4.710779 5.912729 5.449248 3.584785 17 O 6.515506 5.526033 5.781199 4.263883 2.263615 18 H 8.321544 7.433102 8.151983 6.771189 4.532990 19 H 7.480594 6.668261 7.862619 6.983692 4.831877 20 H 7.604554 7.235644 7.970443 6.708841 4.297971 16 17 18 19 20 16 H 0.000000 17 O 3.146537 0.000000 18 H 3.624570 2.547007 0.000000 19 H 2.492866 3.162879 1.780388 0.000000 20 H 2.783692 3.062625 1.776941 1.768611 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.573279 -1.170454 -0.099001 2 6 0 3.398609 -0.237675 -0.013012 3 7 0 2.139640 -0.832202 -0.145108 4 6 0 0.977976 -0.082631 0.031231 5 6 0 0.928013 1.243300 -0.491619 6 6 0 -0.149313 2.112387 -0.243914 7 6 0 -1.261345 1.642525 0.387544 8 6 0 -1.326215 0.247893 0.841003 9 6 0 -0.128637 -0.575700 0.660531 10 1 0 -0.153968 -1.587799 1.046849 11 35 0 -2.834513 -0.584704 -0.221869 12 1 0 -1.707574 0.172053 1.863427 13 1 0 -2.135400 2.264122 0.537354 14 1 0 -0.110882 3.125024 -0.623426 15 1 0 1.723646 1.571480 -1.143988 16 1 0 2.074177 -1.839159 -0.097396 17 8 0 3.483813 0.963667 0.142995 18 1 0 5.479156 -0.619314 0.138418 19 1 0 4.463882 -2.009907 0.591467 20 1 0 4.652724 -1.573681 -1.112068 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1164903 0.3467873 0.3095550 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 826.1319206659 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 377 RedAO= T EigKep= 2.11D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147297/Gau-2843649.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000073 0.000007 -0.000078 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3014.23170437 A.U. after 9 cycles NFock= 9 Conv=0.68D-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 0.000021803 -0.000005733 -0.000000523 2 6 -0.000162275 0.000078943 0.000031158 3 7 0.000067624 -0.000059326 0.000052500 4 6 -0.000032689 0.000042041 -0.000059855 5 6 0.000030911 -0.000010665 0.000003296 6 6 0.000007119 -0.000014183 -0.000005480 7 6 0.000004572 -0.000004089 0.000013111 8 6 -0.000018692 0.000033530 -0.000003028 9 6 0.000023493 -0.000030587 0.000020598 10 1 0.000001412 0.000002127 0.000001745 11 35 -0.000001783 0.000000197 -0.000008245 12 1 0.000004551 -0.000007256 0.000004557 13 1 -0.000004033 0.000007081 -0.000002335 14 1 -0.000003084 -0.000002807 -0.000000694 15 1 -0.000011915 0.000008127 -0.000008942 16 1 0.000001280 0.000006607 0.000000943 17 8 0.000074672 -0.000045624 -0.000036123 18 1 -0.000000944 -0.000002165 -0.000004560 19 1 -0.000001323 0.000003865 0.000000156 20 1 -0.000000697 -0.000000084 0.000001722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162275 RMS 0.000033138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091538 RMS 0.000015881 Search for a local minimum. Step number 20 out of a maximum of 105 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 11 12 13 14 15 16 17 18 19 20 DE= -7.58D-07 DEPred=-4.16D-07 R= 1.82D+00 Trust test= 1.82D+00 RLast= 1.12D-02 DXMaxT set to 7.36D-01 ITU= 0 1 1 1 1 0 1 1 1 -1 1 1 1 1 1 1 0 1 -1 0 Eigenvalues --- 0.00442 0.00665 0.00697 0.00847 0.01507 Eigenvalues --- 0.01739 0.01813 0.01935 0.02017 0.02290 Eigenvalues --- 0.02321 0.02695 0.03354 0.04011 0.07229 Eigenvalues --- 0.07308 0.07525 0.11904 0.12534 0.14368 Eigenvalues --- 0.15475 0.15854 0.15951 0.16008 0.16033 Eigenvalues --- 0.16155 0.16441 0.16705 0.20715 0.22120 Eigenvalues --- 0.23657 0.23856 0.24539 0.25542 0.31492 Eigenvalues --- 0.32694 0.34188 0.34418 0.34559 0.34938 Eigenvalues --- 0.35211 0.35693 0.35738 0.35940 0.36042 Eigenvalues --- 0.36740 0.39504 0.43723 0.43905 0.46029 Eigenvalues --- 0.47512 0.50801 0.55683 0.99563 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.17688834D-07. 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 9 DidBck=F Rises=F RFO-DIIS coefs: 1.31851 -0.46543 0.09657 0.07992 -0.06833 RFO-DIIS coefs: 0.03875 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00055238 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83920 0.00000 -0.00001 0.00002 0.00002 2.83921 R2 2.05341 0.00000 0.00000 0.00001 0.00001 2.05341 R3 2.06439 0.00000 0.00000 -0.00000 -0.00000 2.06439 R4 2.06595 -0.00000 -0.00000 0.00000 -0.00000 2.06595 R5 2.64286 0.00007 0.00011 0.00020 0.00031 2.64317 R6 2.29492 -0.00009 -0.00007 -0.00007 -0.00014 2.29478 R7 2.63372 -0.00004 -0.00002 -0.00005 -0.00007 2.63365 R8 1.90902 -0.00000 -0.00000 0.00000 0.00000 1.90902 R9 2.69507 -0.00002 0.00000 -0.00005 -0.00005 2.69502 R10 2.57982 0.00002 0.00002 0.00007 0.00009 2.57992 R11 2.65727 -0.00000 0.00000 -0.00002 -0.00001 2.65725 R12 2.04083 0.00001 0.00001 0.00001 0.00003 2.04086 R13 2.57456 -0.00000 0.00000 -0.00000 0.00000 2.57456 R14 2.04487 0.00000 0.00000 0.00000 0.00000 2.04488 R15 2.77399 -0.00000 -0.00002 -0.00002 -0.00004 2.77396 R16 2.04649 -0.00000 -0.00000 -0.00001 -0.00001 2.04648 R17 2.76770 0.00000 -0.00003 0.00001 -0.00002 2.76768 R18 3.82541 -0.00000 0.00019 -0.00002 0.00016 3.82558 R19 2.06710 -0.00000 -0.00004 0.00001 -0.00004 2.06707 R20 2.04774 0.00000 0.00001 -0.00001 -0.00000 2.04774 A1 1.90117 0.00001 -0.00001 0.00005 0.00004 1.90121 A2 1.94186 -0.00000 0.00001 -0.00002 -0.00001 1.94185 A3 1.91648 -0.00000 -0.00002 0.00001 -0.00002 1.91646 A4 1.91255 -0.00000 -0.00001 -0.00002 -0.00003 1.91252 A5 1.90600 -0.00000 0.00003 -0.00003 -0.00001 1.90599 A6 1.88551 0.00000 0.00000 0.00001 0.00002 1.88553 A7 2.02026 -0.00002 -0.00008 -0.00013 -0.00021 2.02005 A8 2.17324 0.00004 0.00014 0.00001 0.00014 2.17338 A9 2.08957 -0.00002 -0.00005 0.00013 0.00007 2.08965 A10 2.10568 -0.00003 -0.00014 0.00029 0.00015 2.10583 A11 2.06873 0.00002 0.00001 -0.00015 -0.00014 2.06859 A12 2.06702 0.00001 0.00001 -0.00013 -0.00012 2.06690 A13 2.07469 -0.00002 0.00003 0.00004 0.00007 2.07476 A14 2.14089 0.00004 -0.00007 0.00008 0.00001 2.14090 A15 2.06734 -0.00001 0.00003 -0.00012 -0.00009 2.06725 A16 2.13752 0.00001 -0.00001 0.00009 0.00008 2.13760 A17 2.06937 -0.00001 -0.00008 0.00003 -0.00005 2.06932 A18 2.07491 -0.00000 0.00011 -0.00011 -0.00001 2.07490 A19 2.08730 0.00000 0.00006 0.00000 0.00006 2.08736 A20 2.08219 -0.00000 -0.00003 -0.00001 -0.00004 2.08215 A21 2.11097 0.00000 -0.00001 0.00002 0.00000 2.11097 A22 2.10239 -0.00001 -0.00004 -0.00005 -0.00009 2.10229 A23 2.12345 0.00000 0.00002 0.00001 0.00004 2.12348 A24 2.05660 0.00001 0.00002 0.00004 0.00006 2.05666 A25 2.04885 0.00001 0.00005 0.00004 0.00008 2.04893 A26 1.83536 0.00000 -0.00020 -0.00001 -0.00021 1.83516 A27 1.94982 0.00000 0.00018 0.00004 0.00021 1.95003 A28 1.88942 -0.00001 -0.00022 -0.00011 -0.00033 1.88909 A29 1.94041 0.00000 0.00018 0.00004 0.00022 1.94064 A30 1.77469 0.00000 -0.00005 -0.00002 -0.00007 1.77462 A31 2.11357 -0.00000 -0.00002 0.00003 0.00001 2.11358 A32 2.11838 0.00000 0.00002 -0.00002 0.00001 2.11838 A33 2.05124 -0.00000 -0.00000 -0.00001 -0.00002 2.05122 D1 -3.02094 0.00000 -0.00009 -0.00005 -0.00014 -3.02108 D2 0.13673 -0.00000 -0.00001 -0.00020 -0.00021 0.13652 D3 -0.91077 0.00000 -0.00010 -0.00005 -0.00015 -0.91091 D4 2.24691 -0.00000 -0.00003 -0.00020 -0.00022 2.24669 D5 1.17575 0.00000 -0.00010 -0.00004 -0.00014 1.17561 D6 -1.94976 -0.00000 -0.00003 -0.00019 -0.00022 -1.94998 D7 3.04603 -0.00001 -0.00012 0.00001 -0.00010 3.04593 D8 0.21559 -0.00000 0.00032 -0.00002 0.00030 0.21589 D9 -0.11082 -0.00000 -0.00018 0.00015 -0.00003 -0.11085 D10 -2.94126 0.00000 0.00025 0.00012 0.00037 -2.94089 D11 0.70215 -0.00000 -0.00022 -0.00006 -0.00028 0.70187 D12 -2.46470 -0.00001 -0.00048 -0.00016 -0.00064 -2.46534 D13 -2.75030 -0.00000 -0.00065 -0.00003 -0.00068 -2.75099 D14 0.36603 -0.00001 -0.00091 -0.00013 -0.00104 0.36499 D15 -3.02819 -0.00000 -0.00078 0.00018 -0.00060 -3.02879 D16 0.17063 -0.00001 -0.00099 -0.00005 -0.00104 0.16959 D17 0.13759 0.00000 -0.00053 0.00028 -0.00026 0.13733 D18 -2.94678 -0.00000 -0.00075 0.00005 -0.00070 -2.94748 D19 3.12895 0.00000 0.00049 -0.00026 0.00023 3.12917 D20 -0.01000 0.00000 0.00034 0.00000 0.00034 -0.00965 D21 -0.03780 -0.00001 0.00023 -0.00036 -0.00013 -0.03793 D22 3.10644 -0.00000 0.00008 -0.00009 -0.00001 3.10643 D23 -0.13332 0.00000 0.00054 -0.00006 0.00047 -0.13285 D24 3.08684 -0.00000 0.00030 -0.00015 0.00014 3.08698 D25 2.95087 0.00001 0.00074 0.00017 0.00092 2.95179 D26 -0.11215 0.00000 0.00051 0.00008 0.00059 -0.11157 D27 0.02849 -0.00000 -0.00024 -0.00007 -0.00031 0.02818 D28 -3.07045 -0.00000 -0.00024 -0.00020 -0.00044 -3.07089 D29 3.09019 0.00000 0.00000 0.00002 0.00003 3.09022 D30 -0.00875 0.00000 0.00000 -0.00011 -0.00011 -0.00886 D31 0.06407 -0.00000 -0.00004 -0.00002 -0.00006 0.06401 D32 -2.03716 0.00001 0.00037 0.00010 0.00047 -2.03669 D33 2.33500 0.00001 0.00046 0.00011 0.00056 2.33556 D34 -3.11858 -0.00000 -0.00003 0.00011 0.00007 -3.11850 D35 1.06338 0.00001 0.00038 0.00023 0.00060 1.06399 D36 -0.84765 0.00001 0.00046 0.00024 0.00069 -0.84695 D37 -0.05868 0.00001 0.00003 0.00025 0.00028 -0.05840 D38 3.08036 0.00000 0.00018 -0.00001 0.00017 3.08053 D39 2.01395 0.00000 -0.00037 0.00018 -0.00019 2.01376 D40 -1.13020 0.00000 -0.00022 -0.00008 -0.00030 -1.13050 D41 -2.33397 -0.00000 -0.00045 0.00012 -0.00034 -2.33431 D42 0.80507 -0.00001 -0.00031 -0.00014 -0.00045 0.80462 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002418 0.001800 NO RMS Displacement 0.000552 0.001200 YES Predicted change in Energy=-5.740926D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007465 0.143111 0.024611 2 6 0 0.126041 0.209584 1.520897 3 7 0 1.244542 -0.425516 2.070422 4 6 0 1.516920 -0.330979 3.433943 5 6 0 0.434125 -0.403894 4.359215 6 6 0 0.603144 -0.185345 5.737965 7 6 0 1.858693 -0.046419 6.248285 8 6 0 3.029881 -0.088177 5.364345 9 6 0 2.784097 -0.200170 3.924873 10 1 0 3.644212 -0.172718 3.266333 11 35 0 4.081350 -1.713826 5.955875 12 1 0 3.731905 0.721458 5.583773 13 1 0 2.031575 0.058351 7.312204 14 1 0 -0.262546 -0.203147 6.386969 15 1 0 -0.540846 -0.688060 3.991753 16 1 0 1.987705 -0.715367 1.450568 17 8 0 -0.677987 0.752020 2.251607 18 1 0 -0.822971 0.768635 -0.291360 19 1 0 0.925833 0.481124 -0.460920 20 1 0 -0.180180 -0.887958 -0.286657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502448 0.000000 3 N 2.457446 1.398704 0.000000 4 C 3.758558 2.426211 1.393670 0.000000 5 C 4.389766 2.920158 2.428130 1.426145 0.000000 6 C 5.753705 4.262306 3.730943 2.482884 1.406158 7 C 6.495928 5.041411 4.239744 2.849264 2.392858 8 C 6.140134 4.826286 3.761802 2.464641 2.801412 9 C 4.799955 3.607251 2.420743 1.365233 2.398442 10 H 4.882053 3.945913 2.693052 2.139746 3.398895 11 Br 7.431329 6.246039 4.980358 3.853402 4.191359 12 H 6.716414 5.456302 4.454902 3.261219 3.693414 13 H 7.563941 6.098620 5.322576 3.931584 3.389050 14 H 6.377492 4.898980 4.577482 3.450102 2.153471 15 H 4.090196 2.712127 2.635916 2.161726 1.079976 16 H 2.586829 2.079969 1.010210 2.074408 3.312228 17 O 2.408345 1.214346 2.261754 2.718165 2.648573 18 H 1.086619 2.120716 3.358366 4.534547 4.958121 19 H 1.092426 2.154298 2.707631 4.022295 4.925316 20 H 1.093253 2.136732 2.792760 4.127135 4.711244 6 7 8 9 10 6 C 0.000000 7 C 1.362399 0.000000 8 C 2.457252 1.467915 0.000000 9 C 2.836208 2.505645 1.464592 0.000000 10 H 3.918828 3.477940 2.187739 1.083617 0.000000 11 Br 3.805477 2.793914 2.024409 2.845872 3.130453 12 H 3.261168 2.130759 1.093844 2.121246 2.485511 13 H 2.139634 1.082953 2.193682 3.479530 4.361543 14 H 1.082101 2.131538 3.449501 3.917137 5.000206 15 H 2.147252 3.355806 3.872204 3.361214 4.278613 16 H 4.536486 4.845846 4.098432 2.649878 2.517039 17 O 3.830748 4.800592 4.913588 3.961377 4.534998 18 H 6.268703 7.114955 6.896781 5.632597 5.787837 19 H 6.242955 6.794260 6.219713 4.811703 4.659347 20 H 6.115826 6.897149 6.548127 5.195862 5.268898 11 12 13 14 15 11 Br 0.000000 12 H 2.488208 0.000000 13 H 3.030151 2.513624 0.000000 14 H 4.619246 4.177997 2.487455 0.000000 15 H 5.125883 4.772596 4.266131 2.459605 0.000000 16 H 5.067353 4.710635 5.912642 5.449226 3.584960 17 O 6.515618 5.527333 5.782087 4.264523 2.262906 18 H 8.321233 7.434131 8.152737 6.771892 4.532837 19 H 7.479997 6.668592 7.862751 6.983843 4.831608 20 H 7.603414 7.235785 7.970574 6.709176 4.298236 16 17 18 19 20 16 H 0.000000 17 O 3.146554 0.000000 18 H 3.624427 2.547151 0.000000 19 H 2.492579 3.162820 1.780374 0.000000 20 H 2.783427 3.062699 1.776936 1.768621 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.573008 -1.170787 -0.099178 2 6 0 3.398705 -0.237529 -0.013216 3 7 0 2.139453 -0.831995 -0.144624 4 6 0 0.977879 -0.082374 0.031808 5 6 0 0.927770 1.243462 -0.491200 6 6 0 -0.149800 2.112386 -0.244024 7 6 0 -1.261790 1.642622 0.387586 8 6 0 -1.326424 0.248112 0.841390 9 6 0 -0.128819 -0.575450 0.661059 10 1 0 -0.154134 -1.587494 1.047520 11 35 0 -2.834168 -0.584899 -0.222109 12 1 0 -1.708236 0.172198 1.863619 13 1 0 -2.135857 2.264203 0.537361 14 1 0 -0.111436 3.124926 -0.623807 15 1 0 1.723794 1.571858 -1.143006 16 1 0 2.073951 -1.838912 -0.096119 17 8 0 3.484226 0.963784 0.142244 18 1 0 5.479217 -0.619872 0.137511 19 1 0 4.463608 -2.009783 0.591844 20 1 0 4.651842 -1.574633 -1.112043 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1160559 0.3468143 0.3095732 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 826.1376694221 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 377 RedAO= T EigKep= 2.11D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147297/Gau-2843649.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000035 0.000005 -0.000016 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) = -3014.23170445 A.U. after 8 cycles NFock= 8 Conv=0.61D-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 0.000008256 -0.000005070 0.000001694 2 6 -0.000060802 0.000034181 0.000006659 3 7 0.000024020 -0.000016295 0.000038964 4 6 -0.000013449 0.000018902 -0.000053567 5 6 0.000003804 -0.000003914 0.000017050 6 6 0.000000737 -0.000002691 -0.000006565 7 6 0.000001858 0.000000421 0.000004748 8 6 -0.000002932 0.000005365 -0.000003548 9 6 0.000000617 -0.000001465 0.000011844 10 1 0.000002166 -0.000001835 0.000001859 11 35 0.000002115 -0.000001913 0.000000107 12 1 -0.000000505 -0.000000667 -0.000000419 13 1 -0.000000976 0.000001101 -0.000000802 14 1 -0.000001591 -0.000002154 -0.000000647 15 1 0.000002311 -0.000007180 0.000001618 16 1 -0.000001840 0.000003327 -0.000000812 17 8 0.000036627 -0.000020271 -0.000016315 18 1 -0.000000674 -0.000002088 -0.000001240 19 1 -0.000000468 0.000002881 0.000000487 20 1 0.000000725 -0.000000635 -0.000001113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060802 RMS 0.000015004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043109 RMS 0.000006893 Search for a local minimum. Step number 21 out of a maximum of 105 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 11 12 13 14 15 16 17 18 19 20 21 DE= -8.59D-08 DEPred=-5.74D-08 R= 1.50D+00 Trust test= 1.50D+00 RLast= 2.99D-03 DXMaxT set to 7.36D-01 ITU= 0 0 1 1 1 1 0 1 1 1 -1 1 1 1 1 1 1 0 1 -1 ITU= 0 Eigenvalues --- 0.00437 0.00635 0.00736 0.00830 0.01457 Eigenvalues --- 0.01759 0.01786 0.01862 0.02011 0.02272 Eigenvalues --- 0.02352 0.02552 0.03339 0.03950 0.07232 Eigenvalues --- 0.07309 0.07524 0.11895 0.12512 0.14492 Eigenvalues --- 0.15337 0.15832 0.15932 0.15992 0.16024 Eigenvalues --- 0.16160 0.16371 0.16573 0.20728 0.21560 Eigenvalues --- 0.22605 0.23870 0.24147 0.26176 0.32023 Eigenvalues --- 0.33560 0.34205 0.34423 0.34560 0.34888 Eigenvalues --- 0.35211 0.35690 0.35741 0.35902 0.36079 Eigenvalues --- 0.37778 0.38257 0.43301 0.44762 0.46006 Eigenvalues --- 0.47689 0.50733 0.56083 0.95530 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.38053519D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.28450 -0.19086 -0.23946 0.15144 0.00471 RFO-DIIS coefs: -0.01033 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014713 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83921 -0.00000 -0.00000 0.00000 -0.00000 2.83921 R2 2.05341 -0.00000 0.00000 -0.00000 0.00000 2.05341 R3 2.06439 0.00000 -0.00000 0.00000 0.00000 2.06439 R4 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R5 2.64317 0.00002 0.00009 0.00003 0.00012 2.64328 R6 2.29478 -0.00004 -0.00005 -0.00002 -0.00007 2.29471 R7 2.63365 -0.00003 -0.00003 -0.00004 -0.00007 2.63358 R8 1.90902 -0.00000 -0.00000 -0.00000 -0.00001 1.90902 R9 2.69502 0.00001 -0.00000 0.00001 0.00001 2.69503 R10 2.57992 0.00001 0.00001 0.00001 0.00003 2.57994 R11 2.65725 -0.00001 0.00000 -0.00001 -0.00001 2.65724 R12 2.04086 -0.00000 0.00001 -0.00000 0.00000 2.04086 R13 2.57456 -0.00000 -0.00000 0.00000 -0.00000 2.57456 R14 2.04488 0.00000 0.00000 0.00000 0.00000 2.04488 R15 2.77396 -0.00000 -0.00001 -0.00000 -0.00001 2.77395 R16 2.04648 -0.00000 -0.00000 -0.00000 -0.00000 2.04648 R17 2.76768 -0.00000 -0.00000 -0.00001 -0.00001 2.76767 R18 3.82558 0.00000 0.00004 0.00004 0.00008 3.82566 R19 2.06707 -0.00000 -0.00001 -0.00000 -0.00001 2.06705 R20 2.04774 0.00000 0.00000 -0.00000 0.00000 2.04774 A1 1.90121 0.00000 0.00002 0.00000 0.00003 1.90124 A2 1.94185 -0.00000 -0.00001 -0.00001 -0.00002 1.94182 A3 1.91646 0.00000 -0.00000 0.00001 0.00001 1.91647 A4 1.91252 -0.00000 -0.00001 -0.00001 -0.00001 1.91251 A5 1.90599 -0.00000 -0.00001 0.00000 -0.00001 1.90598 A6 1.88553 0.00000 0.00001 0.00000 0.00001 1.88554 A7 2.02005 -0.00001 -0.00006 -0.00001 -0.00008 2.01997 A8 2.17338 0.00002 0.00008 0.00003 0.00011 2.17349 A9 2.08965 -0.00001 -0.00001 -0.00002 -0.00004 2.08961 A10 2.10583 0.00000 -0.00006 0.00005 -0.00001 2.10582 A11 2.06859 -0.00000 0.00003 -0.00006 -0.00003 2.06856 A12 2.06690 0.00000 0.00003 -0.00002 0.00001 2.06691 A13 2.07476 0.00001 -0.00001 0.00004 0.00003 2.07479 A14 2.14090 0.00000 0.00003 0.00001 0.00004 2.14094 A15 2.06725 -0.00001 -0.00002 -0.00005 -0.00007 2.06718 A16 2.13760 0.00001 0.00001 0.00003 0.00004 2.13764 A17 2.06932 -0.00000 -0.00002 -0.00000 -0.00002 2.06929 A18 2.07490 -0.00000 0.00001 -0.00003 -0.00002 2.07488 A19 2.08736 0.00000 0.00001 -0.00000 0.00001 2.08737 A20 2.08215 -0.00000 -0.00001 -0.00000 -0.00002 2.08213 A21 2.11097 0.00000 0.00001 0.00000 0.00001 2.11098 A22 2.10229 -0.00000 -0.00003 -0.00001 -0.00004 2.10225 A23 2.12348 0.00000 0.00001 0.00001 0.00001 2.12350 A24 2.05666 0.00000 0.00002 0.00001 0.00002 2.05668 A25 2.04893 0.00000 0.00002 -0.00000 0.00002 2.04896 A26 1.83516 -0.00000 -0.00007 0.00001 -0.00006 1.83510 A27 1.95003 0.00000 0.00008 -0.00001 0.00006 1.95009 A28 1.88909 -0.00000 -0.00010 0.00003 -0.00007 1.88902 A29 1.94064 -0.00000 0.00007 -0.00003 0.00004 1.94067 A30 1.77462 0.00000 -0.00002 0.00001 -0.00001 1.77461 A31 2.11358 0.00001 -0.00000 0.00003 0.00002 2.11360 A32 2.11838 -0.00000 0.00001 -0.00001 0.00001 2.11839 A33 2.05122 -0.00001 -0.00001 -0.00002 -0.00003 2.05119 D1 -3.02108 0.00000 -0.00003 -0.00015 -0.00019 -3.02126 D2 0.13652 -0.00000 -0.00009 -0.00013 -0.00022 0.13630 D3 -0.91091 -0.00000 -0.00004 -0.00016 -0.00020 -0.91111 D4 2.24669 -0.00000 -0.00009 -0.00014 -0.00024 2.24645 D5 1.17561 -0.00000 -0.00003 -0.00016 -0.00020 1.17541 D6 -1.94998 -0.00000 -0.00009 -0.00014 -0.00023 -1.95021 D7 3.04593 -0.00000 -0.00001 -0.00009 -0.00010 3.04583 D8 0.21589 0.00000 -0.00003 0.00004 0.00002 0.21591 D9 -0.11085 0.00000 0.00004 -0.00011 -0.00006 -0.11092 D10 -2.94089 0.00000 0.00003 0.00002 0.00005 -2.94084 D11 0.70187 0.00001 0.00010 0.00002 0.00012 0.70199 D12 -2.46534 -0.00000 -0.00014 -0.00002 -0.00016 -2.46550 D13 -2.75099 0.00000 0.00012 -0.00012 0.00000 -2.75099 D14 0.36499 -0.00000 -0.00013 -0.00015 -0.00028 0.36471 D15 -3.02879 -0.00000 -0.00013 0.00004 -0.00009 -3.02888 D16 0.16959 -0.00000 -0.00013 0.00006 -0.00007 0.16951 D17 0.13733 0.00000 0.00010 0.00007 0.00018 0.13751 D18 -2.94748 0.00001 0.00011 0.00009 0.00020 -2.94728 D19 3.12917 0.00000 0.00004 0.00005 0.00009 3.12927 D20 -0.00965 0.00000 0.00004 -0.00003 0.00001 -0.00964 D21 -0.03793 -0.00000 -0.00021 0.00002 -0.00019 -0.03812 D22 3.10643 -0.00000 -0.00020 -0.00007 -0.00027 3.10616 D23 -0.13285 -0.00000 0.00010 -0.00010 -0.00000 -0.13285 D24 3.08698 -0.00000 0.00001 -0.00004 -0.00003 3.08695 D25 2.95179 -0.00000 0.00009 -0.00012 -0.00002 2.95176 D26 -0.11157 -0.00000 0.00001 -0.00006 -0.00005 -0.11162 D27 0.02818 -0.00000 -0.00018 0.00003 -0.00016 0.02803 D28 -3.07089 0.00000 -0.00019 0.00007 -0.00012 -3.07101 D29 3.09022 -0.00000 -0.00010 -0.00003 -0.00013 3.09009 D30 -0.00886 -0.00000 -0.00010 0.00001 -0.00009 -0.00895 D31 0.06401 0.00000 0.00008 0.00006 0.00014 0.06415 D32 -2.03669 0.00000 0.00025 0.00001 0.00026 -2.03643 D33 2.33556 0.00000 0.00028 0.00000 0.00028 2.33584 D34 -3.11850 0.00000 0.00008 0.00002 0.00010 -3.11840 D35 1.06399 0.00000 0.00025 -0.00002 0.00023 1.06421 D36 -0.84695 0.00000 0.00028 -0.00004 0.00025 -0.84671 D37 -0.05840 0.00000 0.00012 -0.00008 0.00004 -0.05836 D38 3.08053 0.00000 0.00012 0.00001 0.00012 3.08065 D39 2.01376 -0.00000 -0.00003 -0.00005 -0.00008 2.01368 D40 -1.13050 0.00000 -0.00003 0.00004 0.00000 -1.13049 D41 -2.33431 -0.00000 -0.00008 -0.00003 -0.00011 -2.33442 D42 0.80462 0.00000 -0.00008 0.00005 -0.00003 0.80459 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000581 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-1.175577D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5024 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0866 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0924 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0933 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3987 -DE/DX = 0.0 ! ! R6 R(2,17) 1.2143 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3937 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0102 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4261 -DE/DX = 0.0 ! ! R10 R(4,9) 1.3652 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4062 -DE/DX = 0.0 ! ! R12 R(5,15) 1.08 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3624 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0821 -DE/DX = 0.0 ! ! R15 R(7,8) 1.4679 -DE/DX = 0.0 ! ! R16 R(7,13) 1.083 -DE/DX = 0.0 ! ! R17 R(8,9) 1.4646 -DE/DX = 0.0 ! ! R18 R(8,11) 2.0244 -DE/DX = 0.0 ! ! R19 R(8,12) 1.0938 -DE/DX = 0.0 ! ! R20 R(9,10) 1.0836 -DE/DX = 0.0 ! ! A1 A(2,1,18) 108.9315 -DE/DX = 0.0 ! ! A2 A(2,1,19) 111.2595 -DE/DX = 0.0 ! ! A3 A(2,1,20) 109.8052 -DE/DX = 0.0 ! ! A4 A(18,1,19) 109.5795 -DE/DX = 0.0 ! ! A5 A(18,1,20) 109.2052 -DE/DX = 0.0 ! ! A6 A(19,1,20) 108.0329 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.7403 -DE/DX = 0.0 ! ! A8 A(1,2,17) 124.5254 -DE/DX = 0.0 ! ! A9 A(3,2,17) 119.728 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.6551 -DE/DX = 0.0 ! ! A11 A(2,3,16) 118.5216 -DE/DX = 0.0 ! ! A12 A(4,3,16) 118.4247 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.8751 -DE/DX = 0.0 ! ! A14 A(3,4,9) 122.6644 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.4447 -DE/DX = 0.0 ! ! A16 A(4,5,6) 122.4756 -DE/DX = 0.0 ! ! A17 A(4,5,15) 118.5631 -DE/DX = 0.0 ! ! A18 A(6,5,15) 118.8832 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.5969 -DE/DX = 0.0 ! ! A20 A(5,6,14) 119.2983 -DE/DX = 0.0 ! ! A21 A(7,6,14) 120.9498 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.4525 -DE/DX = 0.0 ! ! A23 A(6,7,13) 121.6666 -DE/DX = 0.0 ! ! A24 A(8,7,13) 117.8379 -DE/DX = 0.0 ! ! A25 A(7,8,9) 117.3953 -DE/DX = 0.0 ! ! A26 A(7,8,11) 105.1468 -DE/DX = 0.0 ! ! A27 A(7,8,12) 111.7285 -DE/DX = 0.0 ! ! A28 A(9,8,11) 108.2368 -DE/DX = 0.0 ! ! A29 A(9,8,12) 111.1902 -DE/DX = 0.0 ! ! A30 A(11,8,12) 101.6783 -DE/DX = 0.0 ! ! A31 A(4,9,8) 121.0989 -DE/DX = 0.0 ! ! A32 A(4,9,10) 121.3744 -DE/DX = 0.0 ! ! A33 A(8,9,10) 117.5265 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) -173.095 -DE/DX = 0.0 ! ! D2 D(18,1,2,17) 7.8221 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) -52.1914 -DE/DX = 0.0 ! ! D4 D(19,1,2,17) 128.7257 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) 67.3574 -DE/DX = 0.0 ! ! D6 D(20,1,2,17) -111.7255 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 174.5187 -DE/DX = 0.0 ! ! D8 D(1,2,3,16) 12.3695 -DE/DX = 0.0 ! ! D9 D(17,2,3,4) -6.3514 -DE/DX = 0.0 ! ! D10 D(17,2,3,16) -168.5006 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 40.214 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) -141.2537 -DE/DX = 0.0 ! ! D13 D(16,3,4,5) -157.6199 -DE/DX = 0.0 ! ! D14 D(16,3,4,9) 20.9124 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) -173.5368 -DE/DX = 0.0 ! ! D16 D(3,4,5,15) 9.7167 -DE/DX = 0.0 ! ! D17 D(9,4,5,6) 7.8684 -DE/DX = 0.0 ! ! D18 D(9,4,5,15) -168.8781 -DE/DX = 0.0 ! ! D19 D(3,4,9,8) 179.2885 -DE/DX = 0.0 ! ! D20 D(3,4,9,10) -0.5531 -DE/DX = 0.0 ! ! D21 D(5,4,9,8) -2.1732 -DE/DX = 0.0 ! ! D22 D(5,4,9,10) 177.9853 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -7.6115 -DE/DX = 0.0 ! ! D24 D(4,5,6,14) 176.8711 -DE/DX = 0.0 ! ! D25 D(15,5,6,7) 169.125 -DE/DX = 0.0 ! ! D26 D(15,5,6,14) -6.3923 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 1.6148 -DE/DX = 0.0 ! ! D28 D(5,6,7,13) -175.9493 -DE/DX = 0.0 ! ! D29 D(14,6,7,8) 177.0564 -DE/DX = 0.0 ! ! D30 D(14,6,7,13) -0.5077 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 3.6675 -DE/DX = 0.0 ! ! D32 D(6,7,8,11) -116.6936 -DE/DX = 0.0 ! ! D33 D(6,7,8,12) 133.8178 -DE/DX = 0.0 ! ! D34 D(13,7,8,9) -178.677 -DE/DX = 0.0 ! ! D35 D(13,7,8,11) 60.9619 -DE/DX = 0.0 ! ! D36 D(13,7,8,12) -48.5267 -DE/DX = 0.0 ! ! D37 D(7,8,9,4) -3.3461 -DE/DX = 0.0 ! ! D38 D(7,8,9,10) 176.5014 -DE/DX = 0.0 ! ! D39 D(11,8,9,4) 115.3799 -DE/DX = 0.0 ! ! D40 D(11,8,9,10) -64.7727 -DE/DX = 0.0 ! ! D41 D(12,8,9,4) -133.7461 -DE/DX = 0.0 ! ! D42 D(12,8,9,10) 46.1013 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007465 0.143111 0.024611 2 6 0 0.126041 0.209584 1.520897 3 7 0 1.244542 -0.425516 2.070422 4 6 0 1.516920 -0.330979 3.433943 5 6 0 0.434125 -0.403894 4.359215 6 6 0 0.603144 -0.185345 5.737965 7 6 0 1.858693 -0.046419 6.248285 8 6 0 3.029881 -0.088177 5.364345 9 6 0 2.784097 -0.200170 3.924873 10 1 0 3.644212 -0.172718 3.266333 11 35 0 4.081350 -1.713826 5.955875 12 1 0 3.731905 0.721458 5.583773 13 1 0 2.031575 0.058351 7.312204 14 1 0 -0.262546 -0.203147 6.386969 15 1 0 -0.540846 -0.688060 3.991753 16 1 0 1.987705 -0.715367 1.450568 17 8 0 -0.677987 0.752020 2.251607 18 1 0 -0.822971 0.768635 -0.291360 19 1 0 0.925833 0.481124 -0.460920 20 1 0 -0.180180 -0.887958 -0.286657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502448 0.000000 3 N 2.457446 1.398704 0.000000 4 C 3.758558 2.426211 1.393670 0.000000 5 C 4.389766 2.920158 2.428130 1.426145 0.000000 6 C 5.753705 4.262306 3.730943 2.482884 1.406158 7 C 6.495928 5.041411 4.239744 2.849264 2.392858 8 C 6.140134 4.826286 3.761802 2.464641 2.801412 9 C 4.799955 3.607251 2.420743 1.365233 2.398442 10 H 4.882053 3.945913 2.693052 2.139746 3.398895 11 Br 7.431329 6.246039 4.980358 3.853402 4.191359 12 H 6.716414 5.456302 4.454902 3.261219 3.693414 13 H 7.563941 6.098620 5.322576 3.931584 3.389050 14 H 6.377492 4.898980 4.577482 3.450102 2.153471 15 H 4.090196 2.712127 2.635916 2.161726 1.079976 16 H 2.586829 2.079969 1.010210 2.074408 3.312228 17 O 2.408345 1.214346 2.261754 2.718165 2.648573 18 H 1.086619 2.120716 3.358366 4.534547 4.958121 19 H 1.092426 2.154298 2.707631 4.022295 4.925316 20 H 1.093253 2.136732 2.792760 4.127135 4.711244 6 7 8 9 10 6 C 0.000000 7 C 1.362399 0.000000 8 C 2.457252 1.467915 0.000000 9 C 2.836208 2.505645 1.464592 0.000000 10 H 3.918828 3.477940 2.187739 1.083617 0.000000 11 Br 3.805477 2.793914 2.024409 2.845872 3.130453 12 H 3.261168 2.130759 1.093844 2.121246 2.485511 13 H 2.139634 1.082953 2.193682 3.479530 4.361543 14 H 1.082101 2.131538 3.449501 3.917137 5.000206 15 H 2.147252 3.355806 3.872204 3.361214 4.278613 16 H 4.536486 4.845846 4.098432 2.649878 2.517039 17 O 3.830748 4.800592 4.913588 3.961377 4.534998 18 H 6.268703 7.114955 6.896781 5.632597 5.787837 19 H 6.242955 6.794260 6.219713 4.811703 4.659347 20 H 6.115826 6.897149 6.548127 5.195862 5.268898 11 12 13 14 15 11 Br 0.000000 12 H 2.488208 0.000000 13 H 3.030151 2.513624 0.000000 14 H 4.619246 4.177997 2.487455 0.000000 15 H 5.125883 4.772596 4.266131 2.459605 0.000000 16 H 5.067353 4.710635 5.912642 5.449226 3.584960 17 O 6.515618 5.527333 5.782087 4.264523 2.262906 18 H 8.321233 7.434131 8.152737 6.771892 4.532837 19 H 7.479997 6.668592 7.862751 6.983843 4.831608 20 H 7.603414 7.235785 7.970574 6.709176 4.298236 16 17 18 19 20 16 H 0.000000 17 O 3.146554 0.000000 18 H 3.624427 2.547151 0.000000 19 H 2.492579 3.162820 1.780374 0.000000 20 H 2.783427 3.062699 1.776936 1.768621 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.573008 -1.170787 -0.099178 2 6 0 3.398705 -0.237529 -0.013216 3 7 0 2.139453 -0.831995 -0.144624 4 6 0 0.977879 -0.082374 0.031808 5 6 0 0.927770 1.243462 -0.491200 6 6 0 -0.149800 2.112386 -0.244024 7 6 0 -1.261790 1.642622 0.387586 8 6 0 -1.326424 0.248112 0.841390 9 6 0 -0.128819 -0.575450 0.661059 10 1 0 -0.154134 -1.587494 1.047520 11 35 0 -2.834168 -0.584899 -0.222109 12 1 0 -1.708236 0.172198 1.863619 13 1 0 -2.135857 2.264203 0.537361 14 1 0 -0.111436 3.124926 -0.623807 15 1 0 1.723794 1.571858 -1.143006 16 1 0 2.073951 -1.838912 -0.096119 17 8 0 3.484226 0.963784 0.142244 18 1 0 5.479217 -0.619872 0.137511 19 1 0 4.463608 -2.009783 0.591844 20 1 0 4.651842 -1.574633 -1.112043 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1160559 0.3468143 0.3095732 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.98445 -62.63821 -56.45899 -56.45373 -56.45366 Alpha occ. eigenvalues -- -19.26272 -14.51972 -10.44078 -10.42622 -10.42144 Alpha occ. eigenvalues -- -10.41556 -10.40472 -10.39750 -10.37572 -10.31184 Alpha occ. eigenvalues -- -8.85621 -6.68989 -6.67329 -6.67300 -2.79944 Alpha occ. eigenvalues -- -2.79495 -2.79471 -2.78155 -2.78155 -1.21687 Alpha occ. eigenvalues -- -1.12103 -1.06402 -0.98582 -0.96095 -0.91103 Alpha occ. eigenvalues -- -0.88877 -0.82694 -0.81157 -0.75738 -0.73114 Alpha occ. eigenvalues -- -0.69571 -0.67089 -0.65127 -0.63638 -0.63490 Alpha occ. eigenvalues -- -0.60450 -0.59744 -0.58077 -0.56887 -0.55493 Alpha occ. eigenvalues -- -0.54375 -0.53848 -0.51416 -0.49066 -0.45488 Alpha occ. eigenvalues -- -0.44750 -0.42530 -0.41863 Alpha virt. eigenvalues -- -0.32091 -0.20508 -0.18988 -0.14676 -0.13669 Alpha virt. eigenvalues -- -0.12294 -0.10475 -0.09505 -0.09214 -0.08875 Alpha virt. eigenvalues -- -0.08268 -0.07523 -0.06007 -0.05869 -0.05391 Alpha virt. eigenvalues -- -0.05176 -0.04130 -0.03539 -0.03382 -0.02751 Alpha virt. eigenvalues -- -0.02267 -0.02154 -0.01568 -0.01176 -0.00397 Alpha virt. eigenvalues -- 0.00139 0.00892 0.00953 0.02237 0.02735 Alpha virt. eigenvalues -- 0.02913 0.03281 0.03540 0.04348 0.04869 Alpha virt. eigenvalues -- 0.05487 0.05701 0.06168 0.06899 0.07609 Alpha virt. eigenvalues -- 0.07756 0.08462 0.08626 0.08978 0.09716 Alpha virt. eigenvalues -- 0.10262 0.10904 0.11294 0.12354 0.12405 Alpha virt. eigenvalues -- 0.12775 0.13204 0.13988 0.14444 0.15673 Alpha virt. eigenvalues -- 0.15921 0.16620 0.16967 0.18224 0.18681 Alpha virt. eigenvalues -- 0.19695 0.20366 0.20914 0.21347 0.22578 Alpha virt. eigenvalues -- 0.23034 0.24325 0.24550 0.26323 0.26838 Alpha virt. eigenvalues -- 0.29164 0.29880 0.30215 0.30729 0.31355 Alpha virt. eigenvalues -- 0.31987 0.33144 0.33706 0.33789 0.35593 Alpha virt. eigenvalues -- 0.36512 0.37019 0.38790 0.39569 0.40472 Alpha virt. eigenvalues -- 0.41260 0.42063 0.43332 0.44125 0.44328 Alpha virt. eigenvalues -- 0.45829 0.46452 0.47666 0.49007 0.49482 Alpha virt. eigenvalues -- 0.50186 0.50229 0.50824 0.52020 0.52144 Alpha virt. eigenvalues -- 0.53296 0.54584 0.55360 0.56218 0.56945 Alpha virt. eigenvalues -- 0.57675 0.59024 0.60051 0.60839 0.61486 Alpha virt. eigenvalues -- 0.61952 0.63626 0.64586 0.65649 0.66260 Alpha virt. eigenvalues -- 0.67181 0.67591 0.69240 0.70376 0.70916 Alpha virt. eigenvalues -- 0.72515 0.73721 0.76439 0.79869 0.80434 Alpha virt. eigenvalues -- 0.84165 0.84252 0.85924 0.89889 0.91331 Alpha virt. eigenvalues -- 0.92842 0.93630 0.94063 0.96441 0.97079 Alpha virt. eigenvalues -- 0.97888 0.99949 1.00876 1.01583 1.03626 Alpha virt. eigenvalues -- 1.05443 1.08329 1.08990 1.10123 1.10749 Alpha virt. eigenvalues -- 1.11974 1.13557 1.14048 1.15257 1.16416 Alpha virt. eigenvalues -- 1.17401 1.20122 1.22393 1.25713 1.26746 Alpha virt. eigenvalues -- 1.30858 1.31182 1.32624 1.34283 1.35732 Alpha virt. eigenvalues -- 1.37871 1.38856 1.40562 1.41383 1.44858 Alpha virt. eigenvalues -- 1.48763 1.52736 1.54294 1.56307 1.57890 Alpha virt. eigenvalues -- 1.61104 1.64980 1.66567 1.67897 1.70660 Alpha virt. eigenvalues -- 1.71069 1.72434 1.72614 1.73198 1.74632 Alpha virt. eigenvalues -- 1.78644 1.80759 1.81528 1.82689 1.85143 Alpha virt. eigenvalues -- 1.87081 1.89485 1.90466 1.92578 1.93468 Alpha virt. eigenvalues -- 1.97582 2.00857 2.02924 2.04505 2.09201 Alpha virt. eigenvalues -- 2.09644 2.11655 2.13138 2.16348 2.21507 Alpha virt. eigenvalues -- 2.23515 2.24873 2.26907 2.34104 2.36273 Alpha virt. eigenvalues -- 2.42194 2.43209 2.45686 2.47788 2.52593 Alpha virt. eigenvalues -- 2.53041 2.54478 2.54817 2.58513 2.60706 Alpha virt. eigenvalues -- 2.64211 2.65861 2.66895 2.67910 2.71665 Alpha virt. eigenvalues -- 2.72602 2.75249 2.77215 2.80260 2.81640 Alpha virt. eigenvalues -- 2.82291 2.88911 2.92215 2.94000 2.98623 Alpha virt. eigenvalues -- 2.99949 3.01167 3.03362 3.06286 3.08324 Alpha virt. eigenvalues -- 3.11437 3.12971 3.14411 3.15436 3.17514 Alpha virt. eigenvalues -- 3.19322 3.20149 3.22499 3.23492 3.25310 Alpha virt. eigenvalues -- 3.26687 3.29339 3.30888 3.31963 3.34664 Alpha virt. eigenvalues -- 3.35330 3.36412 3.37362 3.37772 3.38964 Alpha virt. eigenvalues -- 3.41317 3.42109 3.43910 3.45104 3.49267 Alpha virt. eigenvalues -- 3.53233 3.53624 3.55098 3.56943 3.59517 Alpha virt. eigenvalues -- 3.60818 3.61963 3.67338 3.69536 3.71981 Alpha virt. eigenvalues -- 3.73830 3.74537 3.78138 3.81875 3.88658 Alpha virt. eigenvalues -- 3.98689 4.07014 4.12559 4.14951 4.23756 Alpha virt. eigenvalues -- 4.26477 4.34880 4.47416 4.60275 4.85966 Alpha virt. eigenvalues -- 4.86218 4.90112 4.95770 4.97768 4.99878 Alpha virt. eigenvalues -- 5.19185 5.23354 5.28599 5.46167 5.93704 Alpha virt. eigenvalues -- 6.06611 6.07608 6.15415 6.16718 6.22146 Alpha virt. eigenvalues -- 6.69717 6.72770 6.76568 6.92200 7.09653 Alpha virt. eigenvalues -- 7.14756 7.42354 7.44361 7.58757 23.49490 Alpha virt. eigenvalues -- 23.70288 23.75217 23.82942 23.84309 23.86194 Alpha virt. eigenvalues -- 23.94552 24.03867 35.53424 47.92843 49.87655 Alpha virt. eigenvalues -- 289.62563 289.64488 289.818791020.76147 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.569183 -0.026745 -0.092592 -0.123864 0.044477 -0.001321 2 C -0.026745 4.993690 0.335806 0.008949 0.028023 0.006061 3 N -0.092592 0.335806 6.711382 0.160850 0.024148 0.020360 4 C -0.123864 0.008949 0.160850 7.348794 -0.092935 0.190057 5 C 0.044477 0.028023 0.024148 -0.092935 6.508736 -0.583541 6 C -0.001321 0.006061 0.020360 0.190057 -0.583541 7.043339 7 C 0.002924 0.011663 -0.004300 -0.495769 0.285590 -0.127257 8 C 0.007834 -0.000806 0.025156 0.174453 -0.461491 0.637071 9 C -0.060614 -0.114361 -0.123657 -1.478061 -0.425727 -1.456061 10 H -0.000341 0.000677 0.000617 -0.132252 -0.017968 -0.000708 11 Br -0.002119 -0.003435 -0.002221 0.031209 0.006666 0.033319 12 H 0.000151 0.001216 -0.000291 -0.024373 0.019482 -0.009009 13 H -0.000006 -0.000213 0.000088 0.003448 0.007626 -0.029888 14 H -0.000090 -0.000370 -0.000266 0.023910 -0.055415 0.429670 15 H -0.001013 0.005001 0.003839 -0.100404 0.466514 -0.007825 16 H 0.015888 -0.010280 0.362329 -0.048224 0.038359 0.007824 17 O 0.051649 0.364219 -0.079264 -0.139905 0.147522 -0.054318 18 H 0.450516 -0.070501 0.003431 -0.003222 0.001861 -0.000410 19 H 0.397934 -0.047653 0.008268 -0.001117 0.005673 0.001337 20 H 0.368945 -0.001415 0.004487 0.005049 -0.013053 -0.002755 7 8 9 10 11 12 1 C 0.002924 0.007834 -0.060614 -0.000341 -0.002119 0.000151 2 C 0.011663 -0.000806 -0.114361 0.000677 -0.003435 0.001216 3 N -0.004300 0.025156 -0.123657 0.000617 -0.002221 -0.000291 4 C -0.495769 0.174453 -1.478061 -0.132252 0.031209 -0.024373 5 C 0.285590 -0.461491 -0.425727 -0.017968 0.006666 0.019482 6 C -0.127257 0.637071 -1.456061 -0.000708 0.033319 -0.009009 7 C 5.580982 -0.206217 0.673353 0.004855 0.032069 -0.025639 8 C -0.206217 5.849849 -0.523008 0.000282 0.091683 0.396394 9 C 0.673353 -0.523008 9.608742 0.492165 0.008351 -0.012984 10 H 0.004855 0.000282 0.492165 0.494407 -0.001784 -0.005405 11 Br 0.032069 0.091683 0.008351 -0.001784 34.734790 -0.036571 12 H -0.025639 0.396394 -0.012984 -0.005405 -0.036571 0.491713 13 H 0.405239 -0.036584 0.007511 -0.000119 -0.004778 -0.004432 14 H -0.057099 0.017518 -0.004864 0.000055 -0.000428 -0.000237 15 H 0.016355 0.000369 -0.017970 -0.000173 -0.000212 0.000005 16 H -0.001528 -0.000709 -0.049574 0.005345 0.000057 0.000015 17 O 0.001416 -0.005498 -0.012303 -0.000177 -0.000227 0.000075 18 H 0.000046 -0.000058 0.000817 0.000000 0.000000 0.000000 19 H 0.000015 -0.000318 -0.000674 -0.000009 0.000008 -0.000001 20 H -0.000020 0.000070 0.008282 0.000006 0.000001 0.000000 13 14 15 16 17 18 1 C -0.000006 -0.000090 -0.001013 0.015888 0.051649 0.450516 2 C -0.000213 -0.000370 0.005001 -0.010280 0.364219 -0.070501 3 N 0.000088 -0.000266 0.003839 0.362329 -0.079264 0.003431 4 C 0.003448 0.023910 -0.100404 -0.048224 -0.139905 -0.003222 5 C 0.007626 -0.055415 0.466514 0.038359 0.147522 0.001861 6 C -0.029888 0.429670 -0.007825 0.007824 -0.054318 -0.000410 7 C 0.405239 -0.057099 0.016355 -0.001528 0.001416 0.000046 8 C -0.036584 0.017518 0.000369 -0.000709 -0.005498 -0.000058 9 C 0.007511 -0.004864 -0.017970 -0.049574 -0.012303 0.000817 10 H -0.000119 0.000055 -0.000173 0.005345 -0.000177 0.000000 11 Br -0.004778 -0.000428 -0.000212 0.000057 -0.000227 0.000000 12 H -0.004432 -0.000237 0.000005 0.000015 0.000075 0.000000 13 H 0.479941 -0.004287 -0.000168 -0.000004 0.000022 -0.000000 14 H -0.004287 0.503042 -0.004084 0.000018 -0.000121 0.000000 15 H -0.000168 -0.004084 0.469945 -0.000125 -0.015597 0.000015 16 H -0.000004 0.000018 -0.000125 0.410968 0.005774 -0.000265 17 O 0.000022 -0.000121 -0.015597 0.005774 8.150033 0.003314 18 H -0.000000 0.000000 0.000015 -0.000265 0.003314 0.468532 19 H 0.000000 -0.000000 0.000018 0.001358 0.000687 -0.019140 20 H -0.000000 0.000000 -0.000070 0.000296 -0.001668 -0.017120 19 20 1 C 0.397934 0.368945 2 C -0.047653 -0.001415 3 N 0.008268 0.004487 4 C -0.001117 0.005049 5 C 0.005673 -0.013053 6 C 0.001337 -0.002755 7 C 0.000015 -0.000020 8 C -0.000318 0.000070 9 C -0.000674 0.008282 10 H -0.000009 0.000006 11 Br 0.000008 0.000001 12 H -0.000001 0.000000 13 H 0.000000 -0.000000 14 H -0.000000 0.000000 15 H 0.000018 -0.000070 16 H 0.001358 0.000296 17 O 0.000687 -0.001668 18 H -0.019140 -0.017120 19 H 0.526296 -0.027470 20 H -0.027470 0.501915 Mulliken charges: 1 1 C -0.600795 2 C 0.520473 3 N -0.358169 4 C 0.693408 5 C 0.065454 6 C -0.095945 7 C -0.096677 8 C 0.034007 9 C -0.519361 10 H 0.160528 11 Br 0.113622 12 H 0.209890 13 H 0.176604 14 H 0.153049 15 H 0.185580 16 H 0.262477 17 O -0.415633 18 H 0.182185 19 H 0.154787 20 H 0.174519 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.089305 2 C 0.520473 3 N -0.095692 4 C 0.693408 5 C 0.251033 6 C 0.057104 7 C 0.079927 8 C 0.243898 9 C -0.358834 11 Br 0.113622 17 O -0.415633 Electronic spatial extent (au): = 3203.5931 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4808 Y= -0.5154 Z= 0.7620 Tot= 1.7432 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.3983 YY= -58.3021 ZZ= -70.5659 XY= -15.1153 XZ= -5.4673 YZ= -2.6805 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.6905 YY= 0.7867 ZZ= -11.4772 XY= -15.1153 XZ= -5.4673 YZ= -2.6805 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.9515 YYY= -3.0539 ZZZ= -2.3812 XYY= -23.3321 XXY= -55.6666 XXZ= -10.8444 XZZ= -26.7170 YZZ= -5.7578 YYZ= -6.4647 XYZ= -8.4538 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2425.8109 YYYY= -490.8028 ZZZZ= -152.2460 XXXY= -137.9287 XXXZ= 12.1136 YYYX= 3.5087 YYYZ= -16.3477 ZZZX= 2.2591 ZZZY= 1.8689 XXYY= -542.2421 XXZZ= -495.1213 YYZZ= -119.7554 XXYZ= 12.2134 YYXZ= -2.1728 ZZXY= 17.2979 N-N= 8.261376694221D+02 E-N=-8.812522455737D+03 KE= 3.009628387106D+03 B after Tr= -0.178405 0.027662 -0.061276 Rot= 0.999705 -0.006546 -0.003804 0.023082 Ang= -2.78 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,8,B11,9,A10,4,D9,0 H,7,B12,6,A11,5,D10,0 H,6,B13,7,A12,8,D11,0 H,5,B14,6,A13,7,D12,0 H,3,B15,4,A14,5,D13,0 O,2,B16,3,A15,4,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.50244764 B2=1.39870422 B3=1.39366956 B4=1.42614475 B5=1.4061584 B6=1.3623992 B7=1.46791537 B8=1.36523315 B9=1.08361699 B10=2.02440877 B11=1.09384401 B12=1.08295309 B13=1.08210146 B14=1.07997642 B15=1.0102102 B16=1.21434576 B17=1.08661939 B18=1.0924259 B19=1.09325333 A1=115.74031803 A2=120.65513524 A3=118.87514286 A4=122.47555025 A5=119.59685543 A6=120.45248779 A7=118.44471996 A8=121.37439206 A9=108.23684716 A10=111.1902173 A11=121.6666197 A12=120.94978901 A13=118.88316562 A14=118.42468332 A15=119.72797777 A16=108.93148681 A17=111.25954328 A18=109.80515279 D1=174.51868979 D2=40.21398622 D3=-173.53678649 D4=-7.61152798 D5=1.61479703 D6=7.86838373 D7=177.98527091 D8=115.37988457 D9=-133.74611323 D10=-175.94927938 D11=177.05638419 D12=169.12501615 D13=-157.61991954 D14=-6.35137967 D15=-173.09503291 D16=-52.1914186 D17=67.35737857 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C8H9Br1N1O1(1+)\BESSELM AN\08-Sep-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C 8H9ONBr(+1) meta #2 bromination arenium acetanilide\\1,1\C,0.007465018 9,0.1431110486,0.0246113809\C,0.1260411151,0.2095836238,1.5208967832\N ,1.2445419234,-0.4255155226,2.0704224999\C,1.5169199596,-0.3309791331, 3.4339429113\C,0.4341254519,-0.4038939308,4.3592149446\C,0.6031437591, -0.1853450523,5.7379646111\C,1.8586930661,-0.0464190979,6.2482851851\C ,3.0298809814,-0.0881766905,5.3643447368\C,2.7840971538,-0.2001700998, 3.9248731663\H,3.6442120583,-0.1727180576,3.2663334781\Br,4.0813501186 ,-1.7138258518,5.955875228\H,3.7319049535,0.721458033,5.5837728196\H,2 .0315753479,0.0583513387,7.3122035428\H,-0.2625463705,-0.2031471626,6. 3869694266\H,-0.5408464065,-0.6880603173,3.9917528128\H,1.9877050104,- 0.7153666985,1.4505680188\O,-0.6779867168,0.7520195986,2.2516074488\H, -0.8229712153,0.7686345392,-0.2913597132\H,0.9258334381,0.4811239287,- 0.4609203693\H,-0.1801798645,-0.8879582961,-0.2866573882\\Version=ES64 L-G16RevC.01\State=1-A\HF=-3014.2317045\RMSD=6.094e-09\RMSF=1.500e-05\ Dipole=-0.0956075,0.3614995,-0.574946\Quadrupole=-4.3721002,-11.432217 4,15.8043177,2.3882672,2.9089567,0.9932361\PG=C01 [X(C8H9Br1N1O1)]\\@ The archive entry for this job was punched. ONLY A FOOL KNOWS EVERYTHING. -- THE CHEMIST ANALYST, SEPTEMBER 1946 Job cpu time: 0 days 3 hours 8 minutes 8.2 seconds. Elapsed time: 0 days 3 hours 8 minutes 47.6 seconds. File lengths (MBytes): RWF= 90 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Sun Sep 8 10:05:51 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-1704971/147297/Gau-2843649.chk" ---------------------------------------------------- C8H9ONBr(+1) meta #2 bromination arenium acetanilide ---------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0074650189,0.1431110486,0.0246113809 C,0,0.1260411151,0.2095836238,1.5208967832 N,0,1.2445419234,-0.4255155226,2.0704224999 C,0,1.5169199596,-0.3309791331,3.4339429113 C,0,0.4341254519,-0.4038939308,4.3592149446 C,0,0.6031437591,-0.1853450523,5.7379646111 C,0,1.8586930661,-0.0464190979,6.2482851851 C,0,3.0298809814,-0.0881766905,5.3643447368 C,0,2.7840971538,-0.2001700998,3.9248731663 H,0,3.6442120583,-0.1727180576,3.2663334781 Br,0,4.0813501186,-1.7138258518,5.955875228 H,0,3.7319049535,0.721458033,5.5837728196 H,0,2.0315753479,0.0583513387,7.3122035428 H,0,-0.2625463705,-0.2031471626,6.3869694266 H,0,-0.5408464065,-0.6880603173,3.9917528128 H,0,1.9877050104,-0.7153666985,1.4505680188 O,0,-0.6779867168,0.7520195986,2.2516074488 H,0,-0.8229712153,0.7686345392,-0.2913597132 H,0,0.9258334381,0.4811239287,-0.4609203693 H,0,-0.1801798645,-0.8879582961,-0.2866573882 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5024 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.0866 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0924 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0933 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3987 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.2143 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3937 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.0102 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4261 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.3652 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4062 calculate D2E/DX2 analytically ! ! R12 R(5,15) 1.08 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3624 calculate D2E/DX2 analytically ! ! R14 R(6,14) 1.0821 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.4679 calculate D2E/DX2 analytically ! ! R16 R(7,13) 1.083 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.4646 calculate D2E/DX2 analytically ! ! R18 R(8,11) 2.0244 calculate D2E/DX2 analytically ! ! R19 R(8,12) 1.0938 calculate D2E/DX2 analytically ! ! R20 R(9,10) 1.0836 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 108.9315 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 111.2595 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 109.8052 calculate D2E/DX2 analytically ! ! A4 A(18,1,19) 109.5795 calculate D2E/DX2 analytically ! ! A5 A(18,1,20) 109.2052 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 108.0329 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.7403 calculate D2E/DX2 analytically ! ! A8 A(1,2,17) 124.5254 calculate D2E/DX2 analytically ! ! A9 A(3,2,17) 119.728 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.6551 calculate D2E/DX2 analytically ! ! A11 A(2,3,16) 118.5216 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 118.4247 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 118.8751 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 122.6644 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 118.4447 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 122.4756 calculate D2E/DX2 analytically ! ! A17 A(4,5,15) 118.5631 calculate D2E/DX2 analytically ! ! A18 A(6,5,15) 118.8832 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.5969 calculate D2E/DX2 analytically ! ! A20 A(5,6,14) 119.2983 calculate D2E/DX2 analytically ! ! A21 A(7,6,14) 120.9498 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 120.4525 calculate D2E/DX2 analytically ! ! A23 A(6,7,13) 121.6666 calculate D2E/DX2 analytically ! ! A24 A(8,7,13) 117.8379 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 117.3953 calculate D2E/DX2 analytically ! ! A26 A(7,8,11) 105.1468 calculate D2E/DX2 analytically ! ! A27 A(7,8,12) 111.7285 calculate D2E/DX2 analytically ! ! A28 A(9,8,11) 108.2368 calculate D2E/DX2 analytically ! ! A29 A(9,8,12) 111.1902 calculate D2E/DX2 analytically ! ! A30 A(11,8,12) 101.6783 calculate D2E/DX2 analytically ! ! A31 A(4,9,8) 121.0989 calculate D2E/DX2 analytically ! ! A32 A(4,9,10) 121.3744 calculate D2E/DX2 analytically ! ! A33 A(8,9,10) 117.5265 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) -173.095 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,17) 7.8221 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) -52.1914 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,17) 128.7257 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,3) 67.3574 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,17) -111.7255 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 174.5187 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,16) 12.3695 calculate D2E/DX2 analytically ! ! D9 D(17,2,3,4) -6.3514 calculate D2E/DX2 analytically ! ! D10 D(17,2,3,16) -168.5006 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 40.214 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,9) -141.2537 calculate D2E/DX2 analytically ! ! D13 D(16,3,4,5) -157.6199 calculate D2E/DX2 analytically ! ! D14 D(16,3,4,9) 20.9124 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,6) -173.5368 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,15) 9.7167 calculate D2E/DX2 analytically ! ! D17 D(9,4,5,6) 7.8684 calculate D2E/DX2 analytically ! ! D18 D(9,4,5,15) -168.8781 calculate D2E/DX2 analytically ! ! D19 D(3,4,9,8) 179.2885 calculate D2E/DX2 analytically ! ! D20 D(3,4,9,10) -0.5531 calculate D2E/DX2 analytically ! ! D21 D(5,4,9,8) -2.1732 calculate D2E/DX2 analytically ! ! D22 D(5,4,9,10) 177.9853 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) -7.6115 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,14) 176.8711 calculate D2E/DX2 analytically ! ! D25 D(15,5,6,7) 169.125 calculate D2E/DX2 analytically ! ! D26 D(15,5,6,14) -6.3923 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) 1.6148 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,13) -175.9493 calculate D2E/DX2 analytically ! ! D29 D(14,6,7,8) 177.0564 calculate D2E/DX2 analytically ! ! D30 D(14,6,7,13) -0.5077 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,9) 3.6675 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,11) -116.6936 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,12) 133.8178 calculate D2E/DX2 analytically ! ! D34 D(13,7,8,9) -178.677 calculate D2E/DX2 analytically ! ! D35 D(13,7,8,11) 60.9619 calculate D2E/DX2 analytically ! ! D36 D(13,7,8,12) -48.5267 calculate D2E/DX2 analytically ! ! D37 D(7,8,9,4) -3.3461 calculate D2E/DX2 analytically ! ! D38 D(7,8,9,10) 176.5014 calculate D2E/DX2 analytically ! ! D39 D(11,8,9,4) 115.3799 calculate D2E/DX2 analytically ! ! D40 D(11,8,9,10) -64.7727 calculate D2E/DX2 analytically ! ! D41 D(12,8,9,4) -133.7461 calculate D2E/DX2 analytically ! ! D42 D(12,8,9,10) 46.1013 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 0.007465 0.143111 0.024611 2 6 0 0.126041 0.209584 1.520897 3 7 0 1.244542 -0.425516 2.070422 4 6 0 1.516920 -0.330979 3.433943 5 6 0 0.434125 -0.403894 4.359215 6 6 0 0.603144 -0.185345 5.737965 7 6 0 1.858693 -0.046419 6.248285 8 6 0 3.029881 -0.088177 5.364345 9 6 0 2.784097 -0.200170 3.924873 10 1 0 3.644212 -0.172718 3.266333 11 35 0 4.081350 -1.713826 5.955875 12 1 0 3.731905 0.721458 5.583773 13 1 0 2.031575 0.058351 7.312204 14 1 0 -0.262546 -0.203147 6.386969 15 1 0 -0.540846 -0.688060 3.991753 16 1 0 1.987705 -0.715367 1.450568 17 8 0 -0.677987 0.752020 2.251607 18 1 0 -0.822971 0.768635 -0.291360 19 1 0 0.925833 0.481124 -0.460920 20 1 0 -0.180180 -0.887958 -0.286657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502448 0.000000 3 N 2.457446 1.398704 0.000000 4 C 3.758558 2.426211 1.393670 0.000000 5 C 4.389766 2.920158 2.428130 1.426145 0.000000 6 C 5.753705 4.262306 3.730943 2.482884 1.406158 7 C 6.495928 5.041411 4.239744 2.849264 2.392858 8 C 6.140134 4.826286 3.761802 2.464641 2.801412 9 C 4.799955 3.607251 2.420743 1.365233 2.398442 10 H 4.882053 3.945913 2.693052 2.139746 3.398895 11 Br 7.431329 6.246039 4.980358 3.853402 4.191359 12 H 6.716414 5.456302 4.454902 3.261219 3.693414 13 H 7.563941 6.098620 5.322576 3.931584 3.389050 14 H 6.377492 4.898980 4.577482 3.450102 2.153471 15 H 4.090196 2.712127 2.635916 2.161726 1.079976 16 H 2.586829 2.079969 1.010210 2.074408 3.312228 17 O 2.408345 1.214346 2.261754 2.718165 2.648573 18 H 1.086619 2.120716 3.358366 4.534547 4.958121 19 H 1.092426 2.154298 2.707631 4.022295 4.925316 20 H 1.093253 2.136732 2.792760 4.127135 4.711244 6 7 8 9 10 6 C 0.000000 7 C 1.362399 0.000000 8 C 2.457252 1.467915 0.000000 9 C 2.836208 2.505645 1.464592 0.000000 10 H 3.918828 3.477940 2.187739 1.083617 0.000000 11 Br 3.805477 2.793914 2.024409 2.845872 3.130453 12 H 3.261168 2.130759 1.093844 2.121246 2.485511 13 H 2.139634 1.082953 2.193682 3.479530 4.361543 14 H 1.082101 2.131538 3.449501 3.917137 5.000206 15 H 2.147252 3.355806 3.872204 3.361214 4.278613 16 H 4.536486 4.845846 4.098432 2.649878 2.517039 17 O 3.830748 4.800592 4.913588 3.961377 4.534998 18 H 6.268703 7.114955 6.896781 5.632597 5.787837 19 H 6.242955 6.794260 6.219713 4.811703 4.659347 20 H 6.115826 6.897149 6.548127 5.195862 5.268898 11 12 13 14 15 11 Br 0.000000 12 H 2.488208 0.000000 13 H 3.030151 2.513624 0.000000 14 H 4.619246 4.177997 2.487455 0.000000 15 H 5.125883 4.772596 4.266131 2.459605 0.000000 16 H 5.067353 4.710635 5.912642 5.449226 3.584960 17 O 6.515618 5.527333 5.782087 4.264523 2.262906 18 H 8.321233 7.434131 8.152737 6.771892 4.532837 19 H 7.479997 6.668592 7.862751 6.983843 4.831608 20 H 7.603414 7.235785 7.970574 6.709176 4.298236 16 17 18 19 20 16 H 0.000000 17 O 3.146554 0.000000 18 H 3.624427 2.547151 0.000000 19 H 2.492579 3.162820 1.780374 0.000000 20 H 2.783427 3.062699 1.776936 1.768621 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.573008 -1.170787 -0.099178 2 6 0 3.398705 -0.237529 -0.013216 3 7 0 2.139453 -0.831995 -0.144624 4 6 0 0.977879 -0.082374 0.031808 5 6 0 0.927770 1.243462 -0.491200 6 6 0 -0.149800 2.112386 -0.244024 7 6 0 -1.261790 1.642622 0.387586 8 6 0 -1.326424 0.248112 0.841390 9 6 0 -0.128819 -0.575450 0.661059 10 1 0 -0.154134 -1.587494 1.047520 11 35 0 -2.834168 -0.584899 -0.222109 12 1 0 -1.708236 0.172198 1.863619 13 1 0 -2.135857 2.264203 0.537361 14 1 0 -0.111436 3.124926 -0.623807 15 1 0 1.723794 1.571858 -1.143006 16 1 0 2.073951 -1.838912 -0.096119 17 8 0 3.484226 0.963784 0.142244 18 1 0 5.479217 -0.619872 0.137511 19 1 0 4.463608 -2.009783 0.591844 20 1 0 4.651842 -1.574633 -1.112043 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1160559 0.3468143 0.3095732 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 401 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 592 primitive gaussians, 401 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 826.1376694221 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 377 RedAO= T EigKep= 2.11D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147297/Gau-2843649.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) = -3014.23170445 A.U. after 1 cycles NFock= 1 Conv=0.53D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 377 NBasis= 377 NAE= 53 NBE= 53 NFC= 0 NFV= 0 NROrb= 377 NOA= 53 NOB= 53 NVA= 324 NVB= 324 **** Warning!!: The largest alpha MO coefficient is 0.14040192D+03 **** Warning!!: The smallest alpha delta epsilon is 0.97717717D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 2.73D-14 1.59D-09 XBig12= 4.11D+02 1.44D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 2.73D-14 1.59D-09 XBig12= 8.00D+01 1.59D+00. 60 vectors produced by pass 2 Test12= 2.73D-14 1.59D-09 XBig12= 1.43D+00 1.44D-01. 60 vectors produced by pass 3 Test12= 2.73D-14 1.59D-09 XBig12= 1.24D-02 1.16D-02. 60 vectors produced by pass 4 Test12= 2.73D-14 1.59D-09 XBig12= 4.12D-05 6.99D-04. 56 vectors produced by pass 5 Test12= 2.73D-14 1.59D-09 XBig12= 6.83D-08 2.13D-05. 22 vectors produced by pass 6 Test12= 2.73D-14 1.59D-09 XBig12= 1.04D-10 7.97D-07. 3 vectors produced by pass 7 Test12= 2.73D-14 1.59D-09 XBig12= 1.31D-13 3.97D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 381 with 63 vectors. Isotropic polarizability for W= 0.000000 137.22 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) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.98445 -62.63821 -56.45899 -56.45373 -56.45366 Alpha occ. eigenvalues -- -19.26272 -14.51972 -10.44078 -10.42622 -10.42144 Alpha occ. eigenvalues -- -10.41556 -10.40471 -10.39750 -10.37572 -10.31184 Alpha occ. eigenvalues -- -8.85621 -6.68989 -6.67329 -6.67300 -2.79944 Alpha occ. eigenvalues -- -2.79495 -2.79471 -2.78155 -2.78155 -1.21687 Alpha occ. eigenvalues -- -1.12103 -1.06402 -0.98582 -0.96095 -0.91103 Alpha occ. eigenvalues -- -0.88877 -0.82694 -0.81157 -0.75738 -0.73114 Alpha occ. eigenvalues -- -0.69571 -0.67089 -0.65127 -0.63638 -0.63490 Alpha occ. eigenvalues -- -0.60450 -0.59744 -0.58077 -0.56887 -0.55493 Alpha occ. eigenvalues -- -0.54375 -0.53848 -0.51416 -0.49066 -0.45488 Alpha occ. eigenvalues -- -0.44750 -0.42530 -0.41863 Alpha virt. eigenvalues -- -0.32091 -0.20508 -0.18988 -0.14676 -0.13669 Alpha virt. eigenvalues -- -0.12294 -0.10475 -0.09505 -0.09214 -0.08875 Alpha virt. eigenvalues -- -0.08268 -0.07523 -0.06007 -0.05869 -0.05391 Alpha virt. eigenvalues -- -0.05176 -0.04130 -0.03539 -0.03382 -0.02751 Alpha virt. eigenvalues -- -0.02267 -0.02154 -0.01568 -0.01176 -0.00397 Alpha virt. eigenvalues -- 0.00139 0.00892 0.00953 0.02237 0.02735 Alpha virt. eigenvalues -- 0.02913 0.03281 0.03540 0.04348 0.04869 Alpha virt. eigenvalues -- 0.05487 0.05701 0.06168 0.06899 0.07609 Alpha virt. eigenvalues -- 0.07756 0.08462 0.08626 0.08978 0.09716 Alpha virt. eigenvalues -- 0.10262 0.10904 0.11294 0.12354 0.12405 Alpha virt. eigenvalues -- 0.12775 0.13204 0.13988 0.14444 0.15673 Alpha virt. eigenvalues -- 0.15921 0.16620 0.16967 0.18224 0.18681 Alpha virt. eigenvalues -- 0.19695 0.20366 0.20914 0.21347 0.22578 Alpha virt. eigenvalues -- 0.23034 0.24325 0.24550 0.26323 0.26838 Alpha virt. eigenvalues -- 0.29164 0.29880 0.30215 0.30729 0.31355 Alpha virt. eigenvalues -- 0.31987 0.33144 0.33706 0.33789 0.35593 Alpha virt. eigenvalues -- 0.36512 0.37019 0.38790 0.39569 0.40472 Alpha virt. eigenvalues -- 0.41260 0.42063 0.43332 0.44125 0.44328 Alpha virt. eigenvalues -- 0.45829 0.46452 0.47666 0.49007 0.49482 Alpha virt. eigenvalues -- 0.50186 0.50229 0.50824 0.52020 0.52144 Alpha virt. eigenvalues -- 0.53296 0.54584 0.55360 0.56218 0.56945 Alpha virt. eigenvalues -- 0.57675 0.59024 0.60051 0.60839 0.61486 Alpha virt. eigenvalues -- 0.61952 0.63626 0.64586 0.65649 0.66260 Alpha virt. eigenvalues -- 0.67181 0.67591 0.69240 0.70376 0.70916 Alpha virt. eigenvalues -- 0.72515 0.73721 0.76439 0.79869 0.80434 Alpha virt. eigenvalues -- 0.84165 0.84252 0.85924 0.89889 0.91331 Alpha virt. eigenvalues -- 0.92842 0.93630 0.94063 0.96441 0.97079 Alpha virt. eigenvalues -- 0.97888 0.99949 1.00876 1.01583 1.03626 Alpha virt. eigenvalues -- 1.05443 1.08329 1.08990 1.10123 1.10749 Alpha virt. eigenvalues -- 1.11974 1.13557 1.14048 1.15257 1.16416 Alpha virt. eigenvalues -- 1.17401 1.20122 1.22393 1.25713 1.26746 Alpha virt. eigenvalues -- 1.30858 1.31182 1.32624 1.34283 1.35732 Alpha virt. eigenvalues -- 1.37871 1.38856 1.40562 1.41383 1.44858 Alpha virt. eigenvalues -- 1.48763 1.52736 1.54294 1.56307 1.57890 Alpha virt. eigenvalues -- 1.61104 1.64980 1.66567 1.67897 1.70660 Alpha virt. eigenvalues -- 1.71069 1.72434 1.72614 1.73198 1.74632 Alpha virt. eigenvalues -- 1.78644 1.80759 1.81528 1.82689 1.85143 Alpha virt. eigenvalues -- 1.87081 1.89485 1.90466 1.92578 1.93468 Alpha virt. eigenvalues -- 1.97582 2.00857 2.02924 2.04505 2.09201 Alpha virt. eigenvalues -- 2.09644 2.11655 2.13138 2.16348 2.21507 Alpha virt. eigenvalues -- 2.23515 2.24873 2.26907 2.34104 2.36273 Alpha virt. eigenvalues -- 2.42194 2.43209 2.45686 2.47788 2.52593 Alpha virt. eigenvalues -- 2.53041 2.54478 2.54817 2.58513 2.60706 Alpha virt. eigenvalues -- 2.64211 2.65861 2.66895 2.67910 2.71665 Alpha virt. eigenvalues -- 2.72602 2.75249 2.77215 2.80260 2.81640 Alpha virt. eigenvalues -- 2.82291 2.88911 2.92215 2.94000 2.98623 Alpha virt. eigenvalues -- 2.99949 3.01167 3.03362 3.06286 3.08323 Alpha virt. eigenvalues -- 3.11437 3.12971 3.14411 3.15436 3.17514 Alpha virt. eigenvalues -- 3.19322 3.20149 3.22499 3.23492 3.25310 Alpha virt. eigenvalues -- 3.26687 3.29339 3.30888 3.31963 3.34664 Alpha virt. eigenvalues -- 3.35330 3.36412 3.37362 3.37772 3.38964 Alpha virt. eigenvalues -- 3.41317 3.42109 3.43910 3.45104 3.49267 Alpha virt. eigenvalues -- 3.53233 3.53624 3.55098 3.56943 3.59517 Alpha virt. eigenvalues -- 3.60818 3.61963 3.67338 3.69536 3.71981 Alpha virt. eigenvalues -- 3.73830 3.74537 3.78138 3.81875 3.88658 Alpha virt. eigenvalues -- 3.98689 4.07014 4.12559 4.14951 4.23756 Alpha virt. eigenvalues -- 4.26477 4.34880 4.47416 4.60275 4.85966 Alpha virt. eigenvalues -- 4.86218 4.90112 4.95770 4.97768 4.99878 Alpha virt. eigenvalues -- 5.19185 5.23354 5.28599 5.46167 5.93704 Alpha virt. eigenvalues -- 6.06611 6.07608 6.15415 6.16718 6.22146 Alpha virt. eigenvalues -- 6.69717 6.72770 6.76568 6.92200 7.09653 Alpha virt. eigenvalues -- 7.14756 7.42354 7.44361 7.58757 23.49490 Alpha virt. eigenvalues -- 23.70288 23.75217 23.82942 23.84309 23.86194 Alpha virt. eigenvalues -- 23.94552 24.03867 35.53424 47.92843 49.87655 Alpha virt. eigenvalues -- 289.62563 289.64488 289.818791020.76147 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.569183 -0.026745 -0.092592 -0.123864 0.044477 -0.001321 2 C -0.026745 4.993690 0.335806 0.008949 0.028023 0.006061 3 N -0.092592 0.335806 6.711382 0.160850 0.024148 0.020360 4 C -0.123864 0.008949 0.160850 7.348795 -0.092935 0.190057 5 C 0.044477 0.028023 0.024148 -0.092935 6.508738 -0.583542 6 C -0.001321 0.006061 0.020360 0.190057 -0.583542 7.043340 7 C 0.002924 0.011663 -0.004300 -0.495770 0.285591 -0.127258 8 C 0.007834 -0.000806 0.025156 0.174453 -0.461491 0.637071 9 C -0.060614 -0.114361 -0.123657 -1.478061 -0.425727 -1.456062 10 H -0.000341 0.000677 0.000617 -0.132252 -0.017968 -0.000708 11 Br -0.002119 -0.003435 -0.002221 0.031209 0.006666 0.033319 12 H 0.000151 0.001216 -0.000291 -0.024373 0.019482 -0.009009 13 H -0.000006 -0.000213 0.000088 0.003448 0.007626 -0.029888 14 H -0.000090 -0.000370 -0.000266 0.023910 -0.055415 0.429670 15 H -0.001013 0.005001 0.003839 -0.100404 0.466513 -0.007825 16 H 0.015888 -0.010280 0.362329 -0.048224 0.038359 0.007824 17 O 0.051649 0.364219 -0.079264 -0.139905 0.147522 -0.054318 18 H 0.450516 -0.070501 0.003431 -0.003222 0.001861 -0.000410 19 H 0.397934 -0.047653 0.008268 -0.001117 0.005673 0.001337 20 H 0.368945 -0.001415 0.004487 0.005049 -0.013053 -0.002755 7 8 9 10 11 12 1 C 0.002924 0.007834 -0.060614 -0.000341 -0.002119 0.000151 2 C 0.011663 -0.000806 -0.114361 0.000677 -0.003435 0.001216 3 N -0.004300 0.025156 -0.123657 0.000617 -0.002221 -0.000291 4 C -0.495770 0.174453 -1.478061 -0.132252 0.031209 -0.024373 5 C 0.285591 -0.461491 -0.425727 -0.017968 0.006666 0.019482 6 C -0.127258 0.637071 -1.456062 -0.000708 0.033319 -0.009009 7 C 5.580982 -0.206217 0.673353 0.004855 0.032069 -0.025639 8 C -0.206217 5.849850 -0.523008 0.000282 0.091683 0.396394 9 C 0.673353 -0.523008 9.608742 0.492165 0.008351 -0.012984 10 H 0.004855 0.000282 0.492165 0.494407 -0.001784 -0.005405 11 Br 0.032069 0.091683 0.008351 -0.001784 34.734790 -0.036571 12 H -0.025639 0.396394 -0.012984 -0.005405 -0.036571 0.491713 13 H 0.405239 -0.036584 0.007511 -0.000119 -0.004778 -0.004432 14 H -0.057099 0.017518 -0.004864 0.000055 -0.000428 -0.000237 15 H 0.016354 0.000369 -0.017970 -0.000173 -0.000212 0.000005 16 H -0.001528 -0.000709 -0.049575 0.005345 0.000057 0.000015 17 O 0.001416 -0.005498 -0.012303 -0.000177 -0.000227 0.000075 18 H 0.000046 -0.000058 0.000817 0.000000 0.000000 0.000000 19 H 0.000015 -0.000318 -0.000674 -0.000009 0.000008 -0.000001 20 H -0.000020 0.000070 0.008282 0.000006 0.000001 0.000000 13 14 15 16 17 18 1 C -0.000006 -0.000090 -0.001013 0.015888 0.051649 0.450516 2 C -0.000213 -0.000370 0.005001 -0.010280 0.364219 -0.070501 3 N 0.000088 -0.000266 0.003839 0.362329 -0.079264 0.003431 4 C 0.003448 0.023910 -0.100404 -0.048224 -0.139905 -0.003222 5 C 0.007626 -0.055415 0.466513 0.038359 0.147522 0.001861 6 C -0.029888 0.429670 -0.007825 0.007824 -0.054318 -0.000410 7 C 0.405239 -0.057099 0.016354 -0.001528 0.001416 0.000046 8 C -0.036584 0.017518 0.000369 -0.000709 -0.005498 -0.000058 9 C 0.007511 -0.004864 -0.017970 -0.049575 -0.012303 0.000817 10 H -0.000119 0.000055 -0.000173 0.005345 -0.000177 0.000000 11 Br -0.004778 -0.000428 -0.000212 0.000057 -0.000227 0.000000 12 H -0.004432 -0.000237 0.000005 0.000015 0.000075 0.000000 13 H 0.479941 -0.004287 -0.000168 -0.000004 0.000022 -0.000000 14 H -0.004287 0.503041 -0.004084 0.000018 -0.000121 0.000000 15 H -0.000168 -0.004084 0.469945 -0.000125 -0.015597 0.000015 16 H -0.000004 0.000018 -0.000125 0.410968 0.005774 -0.000265 17 O 0.000022 -0.000121 -0.015597 0.005774 8.150032 0.003314 18 H -0.000000 0.000000 0.000015 -0.000265 0.003314 0.468532 19 H 0.000000 -0.000000 0.000018 0.001358 0.000687 -0.019140 20 H -0.000000 0.000000 -0.000070 0.000296 -0.001668 -0.017120 19 20 1 C 0.397934 0.368945 2 C -0.047653 -0.001415 3 N 0.008268 0.004487 4 C -0.001117 0.005049 5 C 0.005673 -0.013053 6 C 0.001337 -0.002755 7 C 0.000015 -0.000020 8 C -0.000318 0.000070 9 C -0.000674 0.008282 10 H -0.000009 0.000006 11 Br 0.000008 0.000001 12 H -0.000001 0.000000 13 H 0.000000 -0.000000 14 H -0.000000 0.000000 15 H 0.000018 -0.000070 16 H 0.001358 0.000296 17 O 0.000687 -0.001668 18 H -0.019140 -0.017120 19 H 0.526297 -0.027470 20 H -0.027470 0.501915 Mulliken charges: 1 1 C -0.600794 2 C 0.520473 3 N -0.358169 4 C 0.693407 5 C 0.065452 6 C -0.095945 7 C -0.096677 8 C 0.034007 9 C -0.519360 10 H 0.160528 11 Br 0.113622 12 H 0.209890 13 H 0.176604 14 H 0.153049 15 H 0.185580 16 H 0.262477 17 O -0.415632 18 H 0.182185 19 H 0.154786 20 H 0.174519 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.089305 2 C 0.520473 3 N -0.095692 4 C 0.693407 5 C 0.251032 6 C 0.057104 7 C 0.079927 8 C 0.243897 9 C -0.358833 11 Br 0.113622 17 O -0.415632 APT charges: 1 1 C -0.066529 2 C 0.962985 3 N -0.729453 4 C 0.201931 5 C 0.569847 6 C -0.279687 7 C 0.211024 8 C -0.004795 9 C 0.057369 10 H 0.093528 11 Br -0.051084 12 H 0.143489 13 H 0.104988 14 H 0.104607 15 H 0.095587 16 H 0.204071 17 O -0.745247 18 H 0.066891 19 H 0.025487 20 H 0.034991 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.060840 2 C 0.962985 3 N -0.525382 4 C 0.201931 5 C 0.665434 6 C -0.175080 7 C 0.316013 8 C 0.138694 9 C 0.150896 11 Br -0.051084 17 O -0.745247 Electronic spatial extent (au): = 3203.5931 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4808 Y= -0.5154 Z= 0.7620 Tot= 1.7432 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.3983 YY= -58.3021 ZZ= -70.5659 XY= -15.1152 XZ= -5.4673 YZ= -2.6805 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.6905 YY= 0.7867 ZZ= -11.4772 XY= -15.1152 XZ= -5.4673 YZ= -2.6805 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.9515 YYY= -3.0539 ZZZ= -2.3812 XYY= -23.3321 XXY= -55.6666 XXZ= -10.8444 XZZ= -26.7170 YZZ= -5.7578 YYZ= -6.4647 XYZ= -8.4538 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2425.8107 YYYY= -490.8029 ZZZZ= -152.2460 XXXY= -137.9285 XXXZ= 12.1136 YYYX= 3.5088 YYYZ= -16.3477 ZZZX= 2.2591 ZZZY= 1.8689 XXYY= -542.2422 XXZZ= -495.1213 YYZZ= -119.7554 XXYZ= 12.2134 YYXZ= -2.1728 ZZXY= 17.2979 N-N= 8.261376694221D+02 E-N=-8.812522447421D+03 KE= 3.009628383835D+03 Exact polarizability: 209.853 -1.485 120.997 -6.768 -3.693 80.821 Approx polarizability: 327.932 24.666 215.782 -15.834 -9.874 140.553 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 --- -19.8805 -2.5028 -0.0020 0.0094 0.0095 1.2018 Low frequencies --- 3.6004 45.4379 66.5258 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 192.3124176 28.6200457 110.7907286 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 -- -19.8793 45.4369 66.5255 Red. masses -- 1.0555 6.5521 6.1354 Frc consts -- 0.0002 0.0080 0.0160 IR Inten -- 0.5575 11.6548 7.4381 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 0.11 0.15 0.16 0.04 0.17 0.07 2 6 -0.00 -0.00 0.01 0.01 0.04 0.07 -0.07 0.04 -0.03 3 7 -0.00 -0.01 0.03 0.08 -0.04 -0.20 -0.01 -0.10 0.06 4 6 -0.00 -0.00 0.01 0.05 -0.09 -0.19 -0.04 -0.15 0.04 5 6 0.00 -0.01 -0.01 0.07 -0.06 -0.13 -0.09 -0.20 -0.09 6 6 0.00 -0.00 -0.02 0.10 -0.04 -0.05 -0.01 -0.14 0.00 7 6 -0.00 0.00 -0.02 0.11 -0.05 -0.04 0.05 -0.08 0.16 8 6 -0.00 0.01 -0.00 0.08 -0.08 -0.11 0.03 -0.08 0.16 9 6 -0.00 0.01 0.01 0.05 -0.11 -0.22 0.00 -0.11 0.14 10 1 -0.01 0.01 0.03 0.03 -0.13 -0.28 0.02 -0.09 0.19 11 35 0.00 -0.00 0.00 -0.09 0.04 0.07 0.05 0.09 -0.05 12 1 -0.01 0.03 -0.00 0.20 -0.09 -0.06 -0.05 -0.14 0.12 13 1 -0.00 0.01 -0.03 0.14 -0.03 0.03 0.09 -0.05 0.24 14 1 0.00 -0.01 -0.04 0.11 -0.02 0.01 -0.03 -0.17 -0.06 15 1 0.01 -0.02 -0.01 0.04 -0.06 -0.16 -0.20 -0.30 -0.29 16 1 -0.00 -0.01 0.04 0.13 -0.05 -0.29 0.08 -0.10 0.19 17 8 -0.00 -0.00 0.01 -0.12 0.03 0.21 -0.20 0.07 -0.19 18 1 -0.05 -0.11 0.47 0.03 0.23 0.28 -0.04 0.28 0.11 19 1 -0.20 -0.32 -0.48 0.11 0.12 0.12 0.10 0.17 0.08 20 1 0.30 0.50 -0.21 0.26 0.19 0.15 0.15 0.16 0.09 4 5 6 A A A Frequencies -- 88.5349 100.4570 164.1876 Red. masses -- 7.9115 3.6655 5.2531 Frc consts -- 0.0365 0.0218 0.0834 IR Inten -- 5.1390 4.7766 31.2730 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.02 -0.15 -0.09 -0.10 0.27 0.00 0.10 -0.02 2 6 -0.16 -0.05 0.03 -0.05 -0.02 -0.03 -0.09 -0.02 -0.03 3 7 -0.13 -0.05 -0.19 -0.06 0.03 -0.18 -0.05 -0.09 0.07 4 6 -0.09 -0.00 -0.08 -0.03 0.05 -0.12 -0.02 -0.04 0.03 5 6 -0.05 -0.02 -0.11 -0.05 0.08 -0.04 0.13 -0.02 0.07 6 6 -0.01 0.03 -0.11 -0.03 0.07 0.08 0.27 0.13 0.20 7 6 0.01 0.09 -0.04 -0.01 0.04 0.10 0.14 0.16 -0.02 8 6 0.01 0.12 0.09 0.01 0.01 0.03 -0.05 0.13 -0.12 9 6 -0.01 0.10 0.12 0.01 0.03 -0.06 -0.09 0.04 -0.04 10 1 0.01 0.14 0.24 0.03 0.01 -0.10 -0.21 0.03 -0.07 11 35 0.14 -0.02 0.01 0.05 -0.02 0.01 -0.01 -0.07 -0.00 12 1 -0.05 0.18 0.07 0.04 -0.05 0.03 -0.05 0.20 -0.11 13 1 0.01 0.11 -0.06 -0.00 0.03 0.17 0.18 0.23 -0.10 14 1 -0.01 0.00 -0.17 -0.05 0.09 0.15 0.44 0.17 0.34 15 1 -0.08 -0.09 -0.18 -0.08 0.11 -0.05 0.08 -0.13 -0.05 16 1 -0.16 -0.06 -0.38 -0.09 0.03 -0.10 -0.04 -0.09 0.11 17 8 -0.23 -0.09 0.35 -0.01 -0.01 -0.13 -0.18 0.01 -0.12 18 1 -0.11 0.07 -0.28 -0.12 -0.18 0.58 -0.06 0.21 -0.05 19 1 0.03 0.04 -0.10 -0.36 -0.14 0.18 0.10 0.11 0.00 20 1 -0.25 -0.01 -0.14 0.20 -0.03 0.27 0.02 0.09 -0.01 7 8 9 A A A Frequencies -- 288.5727 299.5886 330.0186 Red. masses -- 3.8015 4.2515 3.5576 Frc consts -- 0.1865 0.2248 0.2283 IR Inten -- 3.7055 0.5128 4.1991 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.04 0.05 0.02 0.05 0.02 0.27 0.08 0.01 2 6 0.02 -0.05 -0.10 -0.05 -0.04 -0.03 0.06 -0.14 0.00 3 7 0.00 -0.03 -0.20 -0.04 -0.06 -0.00 -0.00 -0.08 0.02 4 6 0.04 0.01 0.06 -0.02 -0.03 0.03 -0.01 0.01 -0.04 5 6 0.06 0.04 0.10 0.06 0.07 0.24 -0.09 0.02 -0.03 6 6 0.03 0.01 0.05 -0.07 -0.03 -0.01 -0.12 0.03 -0.02 7 6 -0.03 -0.05 -0.11 -0.14 -0.10 -0.21 -0.09 0.12 0.10 8 6 0.02 0.01 0.07 -0.03 -0.06 -0.08 -0.06 0.10 0.03 9 6 0.12 0.08 0.28 -0.07 -0.09 -0.13 -0.07 0.07 -0.07 10 1 0.23 0.16 0.50 -0.14 -0.14 -0.26 -0.15 0.05 -0.13 11 35 -0.06 -0.00 -0.03 0.08 0.05 0.04 0.00 -0.01 -0.00 12 1 -0.12 0.10 0.02 0.09 0.03 -0.02 -0.04 0.00 0.03 13 1 -0.12 -0.12 -0.34 -0.25 -0.21 -0.41 -0.03 0.17 0.24 14 1 0.01 0.00 0.02 -0.09 -0.05 -0.06 -0.09 0.02 -0.04 15 1 0.06 0.05 0.11 0.19 0.20 0.48 -0.09 0.08 0.00 16 1 -0.03 -0.03 -0.30 -0.05 -0.06 -0.01 -0.09 -0.08 0.01 17 8 -0.02 -0.06 -0.02 -0.10 -0.03 -0.06 0.05 -0.15 -0.00 18 1 0.01 0.16 0.15 -0.05 0.16 0.04 0.09 0.37 -0.00 19 1 0.10 0.07 0.09 0.08 0.06 0.03 0.53 0.06 0.03 20 1 0.30 -0.00 0.09 0.11 0.04 0.03 0.40 0.08 0.02 10 11 12 A A A Frequencies -- 379.1347 433.5649 502.3744 Red. masses -- 5.1591 3.3744 1.2875 Frc consts -- 0.4369 0.3737 0.1915 IR Inten -- 8.3300 1.0332 77.8390 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.02 0.04 -0.02 -0.01 -0.01 0.02 -0.01 2 6 0.07 0.12 -0.07 0.03 -0.01 0.05 -0.00 0.01 0.06 3 7 0.02 0.05 -0.19 0.01 -0.00 0.06 -0.02 -0.03 -0.10 4 6 -0.12 -0.19 0.06 -0.05 -0.03 -0.11 -0.01 -0.02 -0.06 5 6 -0.08 -0.21 0.09 -0.15 -0.04 -0.16 0.02 0.01 0.01 6 6 0.05 -0.05 0.01 0.02 0.07 0.23 0.01 -0.02 0.01 7 6 -0.04 0.10 -0.05 -0.11 -0.07 -0.12 -0.01 -0.01 -0.01 8 6 -0.13 0.11 0.01 -0.07 -0.07 -0.16 0.01 0.01 0.04 9 6 -0.21 -0.09 0.04 0.03 0.01 0.05 0.00 0.02 0.00 10 1 -0.45 -0.12 -0.03 0.16 0.12 0.33 0.00 0.02 0.03 11 35 0.02 0.00 0.01 0.03 0.03 0.02 -0.00 -0.00 -0.00 12 1 -0.15 0.21 0.01 -0.01 0.05 -0.12 -0.00 0.01 0.03 13 1 0.01 0.18 -0.10 -0.21 -0.17 -0.30 -0.02 -0.00 -0.04 14 1 0.23 -0.07 -0.02 0.10 0.16 0.47 0.01 -0.01 0.02 15 1 -0.02 -0.31 0.12 -0.28 -0.06 -0.34 0.05 0.07 0.08 16 1 0.22 0.03 -0.25 0.01 -0.00 0.06 0.02 0.01 0.96 17 8 0.23 0.09 0.04 0.05 -0.01 0.01 0.03 0.00 0.00 18 1 0.02 -0.04 0.10 0.05 -0.01 -0.06 0.01 0.02 -0.07 19 1 -0.13 0.07 0.05 0.11 -0.04 -0.03 0.08 -0.02 -0.05 20 1 0.08 -0.03 0.05 -0.03 0.02 -0.03 -0.12 0.08 -0.04 13 14 15 A A A Frequencies -- 513.4681 532.8153 608.2802 Red. masses -- 3.2570 4.1074 3.4858 Frc consts -- 0.5059 0.6870 0.7599 IR Inten -- 21.4046 8.9356 1.3110 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.08 -0.01 0.02 -0.11 -0.01 0.02 -0.02 0.02 2 6 0.07 0.01 -0.05 0.11 0.07 0.03 0.00 -0.04 0.28 3 7 0.07 -0.00 -0.11 0.18 -0.10 0.05 0.02 0.01 -0.08 4 6 0.16 0.06 0.27 0.08 -0.14 -0.20 -0.03 -0.06 0.03 5 6 -0.09 -0.05 0.00 0.02 -0.04 0.07 -0.13 0.01 0.08 6 6 -0.05 0.03 0.02 -0.08 -0.07 0.05 -0.04 0.17 -0.05 7 6 -0.05 0.05 0.01 -0.15 0.10 0.02 0.03 0.07 -0.02 8 6 -0.01 0.01 -0.14 0.00 0.13 0.06 0.16 0.03 -0.02 9 6 0.04 0.01 -0.01 0.04 0.10 -0.03 0.04 -0.15 0.04 10 1 -0.17 -0.12 -0.35 0.01 0.20 0.21 -0.03 -0.14 0.04 11 35 0.00 0.00 0.01 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 12 1 0.02 -0.01 -0.12 0.03 0.02 0.06 0.10 0.07 -0.04 13 1 -0.07 0.03 0.03 -0.13 0.13 -0.01 -0.06 -0.07 0.05 14 1 -0.04 -0.02 -0.11 0.05 -0.07 0.07 0.01 0.14 -0.13 15 1 -0.34 -0.22 -0.40 0.07 0.24 0.29 -0.08 -0.09 0.08 16 1 0.05 0.02 0.42 0.27 -0.12 -0.18 -0.00 -0.01 -0.34 17 8 -0.13 0.01 0.03 -0.16 0.10 -0.01 -0.02 0.01 -0.11 18 1 0.12 -0.23 0.04 0.22 -0.43 -0.05 0.10 -0.03 -0.27 19 1 -0.14 -0.05 0.01 -0.22 -0.11 -0.04 0.34 -0.23 -0.19 20 1 0.03 -0.14 0.01 -0.18 -0.12 -0.03 -0.40 0.29 -0.14 16 17 18 A A A Frequencies -- 618.1389 644.4557 672.8863 Red. masses -- 3.2329 2.7365 4.4234 Frc consts -- 0.7278 0.6696 1.1800 IR Inten -- 8.4710 6.8537 7.0386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.07 -0.05 -0.01 0.24 -0.19 -0.02 2 6 -0.01 -0.03 0.21 0.03 0.01 -0.04 0.10 0.03 0.03 3 7 0.00 0.02 -0.10 -0.00 0.04 0.04 -0.02 0.14 -0.04 4 6 0.07 0.09 0.06 -0.03 0.02 -0.00 -0.16 0.04 -0.03 5 6 0.13 -0.02 -0.05 -0.02 0.02 -0.04 0.04 0.08 -0.02 6 6 0.04 -0.17 0.07 0.06 0.08 0.08 0.05 0.03 -0.09 7 6 -0.04 -0.07 0.01 -0.00 -0.04 -0.10 0.13 -0.07 0.01 8 6 -0.17 -0.01 0.07 0.10 0.06 0.28 -0.19 -0.10 -0.01 9 6 -0.04 0.14 -0.05 -0.06 -0.06 -0.09 -0.12 -0.06 0.07 10 1 -0.06 0.05 -0.28 -0.11 -0.14 -0.31 0.03 -0.02 0.20 11 35 0.01 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.01 12 1 -0.11 -0.06 0.09 0.10 0.09 0.28 -0.23 0.04 -0.02 13 1 0.01 0.05 -0.21 -0.18 -0.19 -0.55 0.23 0.04 0.16 14 1 -0.07 -0.20 -0.02 -0.09 0.00 -0.14 -0.01 0.10 0.10 15 1 -0.05 -0.08 -0.31 -0.20 -0.14 -0.35 0.24 0.06 0.22 16 1 -0.05 0.01 -0.42 -0.01 0.04 0.05 -0.05 0.15 0.17 17 8 0.02 0.01 -0.08 -0.03 0.01 0.02 -0.16 0.06 -0.01 18 1 0.04 0.01 -0.20 0.08 -0.09 0.03 0.34 -0.33 -0.04 19 1 0.24 -0.15 -0.14 -0.00 -0.02 0.02 0.17 -0.19 -0.04 20 1 -0.33 0.25 -0.10 0.11 -0.10 0.01 0.14 -0.18 -0.03 19 20 21 A A A Frequencies -- 801.4347 833.6062 900.6301 Red. masses -- 1.5567 3.2274 2.1292 Frc consts -- 0.5891 1.3214 1.0176 IR Inten -- 20.6698 5.3726 12.8139 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.07 -0.08 -0.01 -0.06 0.03 0.01 2 6 -0.01 -0.01 0.01 -0.04 -0.00 0.01 0.01 -0.05 -0.01 3 7 -0.02 0.05 -0.00 -0.11 0.20 0.01 0.09 0.06 -0.02 4 6 0.02 0.04 0.05 -0.05 0.04 -0.03 0.06 0.03 0.09 5 6 -0.04 -0.05 -0.05 -0.03 -0.12 0.08 -0.03 -0.03 -0.05 6 6 -0.01 -0.07 -0.00 0.03 -0.18 0.07 0.02 0.03 -0.02 7 6 -0.05 -0.06 -0.11 -0.02 0.05 0.07 -0.02 0.08 0.00 8 6 0.08 0.06 0.05 0.17 0.07 -0.10 -0.10 -0.04 0.08 9 6 0.01 0.01 -0.01 0.01 0.04 -0.08 -0.03 -0.10 -0.14 10 1 -0.08 -0.04 -0.16 0.13 0.22 0.38 0.40 0.19 0.66 11 35 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 1 0.12 0.21 0.08 0.23 -0.17 -0.10 0.16 -0.09 0.18 13 1 0.17 0.11 0.48 -0.15 -0.06 -0.28 -0.03 0.12 -0.19 14 1 0.30 0.14 0.61 0.06 -0.33 -0.30 0.18 0.07 0.08 15 1 0.15 0.07 0.24 -0.04 -0.11 0.09 0.16 0.04 0.21 16 1 -0.05 0.05 -0.02 -0.18 0.21 0.06 0.08 0.06 0.05 17 8 -0.02 -0.01 -0.01 -0.03 -0.00 -0.00 -0.03 -0.06 -0.01 18 1 -0.01 0.03 -0.01 -0.03 0.09 -0.00 -0.10 0.09 0.00 19 1 0.05 -0.02 -0.00 0.24 -0.09 0.01 -0.02 0.03 0.00 20 1 0.02 0.00 -0.00 0.18 -0.04 -0.01 -0.05 0.05 -0.00 22 23 24 A A A Frequencies -- 921.4875 972.0507 981.2863 Red. masses -- 2.4848 3.1716 1.5516 Frc consts -- 1.2431 1.7656 0.8803 IR Inten -- 5.6878 14.3804 17.1948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 -0.00 -0.10 0.03 0.01 0.00 0.05 0.01 2 6 -0.03 -0.05 -0.01 0.05 -0.08 -0.01 0.05 -0.01 -0.00 3 7 0.09 0.16 0.04 0.19 0.13 -0.00 -0.01 -0.01 0.00 4 6 0.00 -0.01 -0.11 -0.01 -0.04 -0.04 0.01 0.03 0.01 5 6 0.01 -0.02 0.01 -0.07 0.02 0.05 -0.13 -0.07 -0.06 6 6 0.03 -0.01 -0.01 -0.02 0.01 0.04 0.03 0.01 0.00 7 6 -0.07 0.12 -0.02 0.14 -0.18 0.00 0.08 -0.01 0.04 8 6 -0.08 -0.04 0.03 0.00 0.09 -0.04 0.00 -0.02 0.01 9 6 0.13 -0.08 0.11 -0.10 0.09 0.00 0.02 0.08 0.02 10 1 0.00 -0.35 -0.59 -0.34 0.15 0.14 -0.09 -0.05 -0.33 11 35 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 12 1 -0.23 -0.07 -0.03 -0.03 0.39 -0.03 -0.17 -0.19 -0.07 13 1 -0.02 0.23 -0.09 0.16 -0.22 0.15 -0.10 -0.15 -0.43 14 1 0.19 -0.05 -0.08 -0.38 -0.05 -0.15 0.08 -0.00 -0.03 15 1 0.00 -0.02 -0.00 -0.13 0.01 -0.01 0.29 0.17 0.58 16 1 0.15 0.17 0.11 0.32 0.13 0.09 -0.11 -0.00 -0.03 17 8 -0.04 -0.06 -0.01 -0.05 -0.11 -0.01 -0.01 -0.03 -0.01 18 1 -0.23 0.25 0.01 -0.20 0.20 -0.01 0.11 -0.12 -0.01 19 1 0.20 -0.03 0.03 0.03 0.02 0.01 -0.17 0.05 -0.03 20 1 0.12 0.04 -0.02 -0.05 0.10 -0.01 -0.14 0.01 0.01 25 26 27 A A A Frequencies -- 995.0834 1005.9570 1020.8000 Red. masses -- 2.6503 1.8096 1.4194 Frc consts -- 1.5462 1.0789 0.8714 IR Inten -- 0.2835 40.5346 13.1906 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.03 0.15 0.02 -0.00 0.03 0.00 2 6 -0.01 0.02 0.01 0.10 -0.04 -0.01 0.02 -0.02 -0.00 3 7 -0.04 -0.02 0.01 -0.04 0.05 0.01 0.01 0.03 0.00 4 6 0.01 0.01 -0.06 -0.04 0.03 -0.04 -0.02 -0.01 -0.03 5 6 -0.14 -0.09 0.18 0.02 0.02 0.03 0.02 -0.01 0.10 6 6 0.04 0.06 -0.03 0.02 -0.05 0.03 -0.05 -0.01 -0.12 7 6 0.07 -0.03 -0.08 -0.04 0.03 -0.03 0.03 -0.00 0.03 8 6 -0.11 -0.11 0.05 0.00 0.00 -0.01 0.03 -0.01 0.02 9 6 0.08 0.16 -0.06 0.01 -0.06 0.02 -0.02 0.05 -0.02 10 1 0.35 0.11 -0.16 0.07 -0.07 0.03 -0.01 0.07 0.03 11 35 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 12 1 0.44 0.12 0.29 0.05 0.13 0.02 -0.27 -0.33 -0.13 13 1 0.25 0.13 0.26 0.09 0.15 0.20 -0.10 -0.13 -0.24 14 1 0.21 -0.02 -0.24 -0.01 -0.12 -0.16 0.31 0.23 0.55 15 1 -0.26 -0.26 -0.03 -0.11 -0.04 -0.16 -0.21 -0.25 -0.30 16 1 -0.10 -0.02 0.01 -0.24 0.07 0.01 -0.00 0.03 0.02 17 8 0.01 0.02 0.00 -0.02 -0.10 -0.01 -0.00 -0.03 -0.00 18 1 0.00 -0.00 0.01 0.35 -0.37 -0.01 0.04 -0.05 -0.00 19 1 0.02 0.00 0.01 -0.50 0.13 -0.08 -0.08 0.03 -0.01 20 1 0.05 -0.03 0.00 -0.40 0.02 0.04 -0.07 0.01 0.01 28 29 30 A A A Frequencies -- 1045.8876 1061.9450 1090.7151 Red. masses -- 1.2554 1.7649 1.7671 Frc consts -- 0.8091 1.1727 1.2386 IR Inten -- 17.2111 7.6053 14.6890 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 0.03 -0.17 -0.00 0.01 0.00 2 6 0.00 -0.00 -0.00 -0.00 -0.03 0.19 0.02 -0.01 -0.00 3 7 -0.00 0.00 0.00 0.01 0.01 -0.03 0.02 0.04 -0.01 4 6 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.04 -0.04 0.01 5 6 0.02 0.02 -0.01 0.00 -0.00 -0.00 0.10 -0.05 -0.04 6 6 -0.04 -0.04 -0.04 -0.00 -0.00 0.00 0.02 0.11 -0.00 7 6 0.03 0.02 0.09 -0.00 -0.00 0.00 -0.10 0.01 -0.00 8 6 -0.04 -0.00 -0.04 0.00 0.01 -0.00 0.04 -0.09 -0.00 9 6 0.01 -0.02 0.05 0.00 -0.00 0.00 -0.06 0.10 0.05 10 1 -0.09 -0.08 -0.10 -0.01 -0.01 -0.00 -0.33 0.08 -0.02 11 35 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 12 1 0.66 0.44 0.28 0.00 0.02 -0.00 0.48 -0.44 0.14 13 1 -0.13 -0.10 -0.36 -0.01 -0.01 -0.01 -0.19 -0.17 0.26 14 1 0.03 0.07 0.27 -0.01 0.00 0.01 -0.00 0.07 -0.13 15 1 -0.01 0.05 -0.03 0.01 -0.02 0.00 0.30 -0.32 0.05 16 1 -0.00 0.00 0.00 -0.02 0.01 -0.01 0.10 0.04 0.01 17 8 0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.01 -0.03 -0.00 18 1 0.02 -0.02 -0.01 -0.11 -0.02 0.36 0.01 -0.01 -0.00 19 1 -0.01 -0.00 -0.01 -0.39 0.39 0.24 -0.04 0.01 -0.01 20 1 -0.02 0.00 0.00 0.47 -0.44 0.08 -0.04 0.01 0.00 31 32 33 A A A Frequencies -- 1169.1242 1207.0312 1220.7573 Red. masses -- 1.2768 1.2709 1.9730 Frc consts -- 1.0282 1.0909 1.7324 IR Inten -- 2.9088 1.9435 140.6965 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.04 -0.01 -0.00 -0.10 -0.03 -0.00 2 6 -0.02 -0.00 -0.00 0.10 0.00 0.00 0.25 0.01 0.00 3 7 -0.01 0.01 0.00 -0.01 -0.02 -0.00 -0.07 -0.02 0.00 4 6 0.00 0.01 -0.01 0.01 0.02 -0.01 0.03 -0.01 -0.03 5 6 0.06 -0.08 -0.00 -0.01 0.03 -0.00 0.03 -0.04 0.01 6 6 -0.02 0.06 -0.00 0.06 -0.01 -0.03 -0.03 0.02 0.01 7 6 -0.03 -0.02 0.05 -0.03 -0.00 0.03 0.01 0.00 -0.01 8 6 -0.03 0.05 -0.00 0.01 -0.04 0.00 -0.01 0.01 0.00 9 6 0.04 -0.00 -0.04 -0.05 0.00 0.01 0.01 -0.02 0.00 10 1 0.37 -0.03 -0.09 -0.10 0.01 0.04 -0.02 -0.02 0.03 11 35 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 12 1 -0.28 0.49 -0.06 -0.06 0.18 -0.00 -0.00 -0.02 -0.00 13 1 -0.29 -0.41 0.17 -0.27 -0.37 0.20 0.10 0.16 -0.08 14 1 -0.04 0.05 -0.03 0.62 -0.11 -0.24 -0.38 0.08 0.14 15 1 0.25 -0.39 0.07 -0.18 0.32 -0.07 0.14 -0.28 0.02 16 1 -0.01 0.02 0.01 -0.16 -0.01 -0.02 -0.59 0.01 -0.01 17 8 0.00 0.00 0.00 -0.01 0.01 0.00 -0.03 0.03 0.00 18 1 0.05 -0.04 -0.01 -0.13 0.13 0.00 -0.30 0.32 -0.01 19 1 -0.02 -0.01 -0.02 0.05 0.02 0.04 0.11 0.04 0.10 20 1 -0.02 -0.01 0.01 0.05 0.06 -0.02 0.10 0.15 -0.05 34 35 36 A A A Frequencies -- 1268.4011 1341.8859 1368.4286 Red. masses -- 2.6078 1.5231 2.1080 Frc consts -- 2.4719 1.6159 2.3257 IR Inten -- 24.5825 103.2631 50.4432 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 -0.09 0.02 0.01 0.05 0.02 0.01 -0.02 -0.01 -0.01 3 7 -0.11 0.11 0.02 -0.07 0.05 -0.00 0.04 -0.03 0.00 4 6 0.23 -0.16 -0.03 -0.01 -0.14 0.06 0.00 0.08 -0.03 5 6 0.03 -0.04 -0.01 0.04 -0.03 -0.02 -0.02 -0.00 0.02 6 6 -0.01 0.08 -0.02 0.01 0.02 -0.01 0.03 -0.01 -0.00 7 6 0.01 -0.03 0.00 0.02 0.03 -0.03 0.04 -0.06 -0.03 8 6 -0.09 0.01 0.04 -0.00 0.03 -0.01 -0.13 0.23 -0.02 9 6 0.08 -0.02 -0.03 -0.04 0.05 0.01 0.05 -0.10 0.04 10 1 -0.66 0.11 0.28 0.60 -0.06 -0.25 0.07 -0.13 -0.01 11 35 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 12 1 -0.11 0.04 0.03 0.09 -0.17 0.01 0.33 -0.68 0.08 13 1 -0.04 -0.11 0.05 -0.08 -0.15 0.10 -0.15 -0.41 0.23 14 1 -0.06 0.10 -0.00 -0.25 0.07 0.10 0.04 -0.02 -0.01 15 1 -0.11 0.29 -0.03 -0.22 0.53 -0.06 -0.01 -0.05 0.01 16 1 -0.37 0.13 -0.01 0.20 0.03 -0.02 -0.21 -0.01 0.02 17 8 0.01 -0.01 -0.00 -0.01 -0.03 -0.01 0.01 0.02 0.00 18 1 0.11 -0.10 0.00 -0.03 0.03 0.01 0.00 -0.00 -0.01 19 1 -0.02 -0.03 -0.06 -0.01 0.03 0.04 0.00 -0.02 -0.02 20 1 -0.01 -0.09 0.03 -0.01 0.05 -0.02 0.00 -0.02 0.01 37 38 39 A A A Frequencies -- 1403.1271 1430.5700 1460.7379 Red. masses -- 1.2537 2.5286 1.1154 Frc consts -- 1.4543 3.0490 1.4023 IR Inten -- 14.8509 60.7988 15.8895 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.09 0.02 0.04 -0.01 0.00 -0.04 -0.02 -0.01 2 6 0.03 -0.00 0.00 -0.08 -0.03 -0.01 -0.01 0.02 0.00 3 7 0.00 -0.00 -0.00 0.10 -0.02 -0.01 -0.02 -0.01 0.00 4 6 0.00 0.00 -0.00 0.03 0.14 -0.06 0.01 0.04 -0.02 5 6 0.01 -0.01 0.00 0.04 -0.15 0.03 -0.01 -0.02 0.01 6 6 -0.00 -0.00 0.00 -0.02 -0.03 0.02 0.01 -0.01 -0.00 7 6 0.00 0.01 -0.01 0.08 0.16 -0.09 0.02 0.03 -0.02 8 6 0.01 -0.01 0.00 0.04 -0.11 0.02 -0.01 -0.01 0.01 9 6 -0.02 0.00 0.01 -0.11 -0.01 0.05 0.01 -0.01 -0.00 10 1 0.04 -0.01 -0.01 -0.06 -0.03 0.03 -0.11 0.01 0.05 11 35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 12 1 0.00 0.01 -0.00 -0.05 0.08 0.00 -0.02 0.00 0.01 13 1 -0.01 -0.02 0.01 -0.21 -0.32 0.19 -0.07 -0.10 0.06 14 1 -0.04 0.01 0.02 -0.48 0.05 0.20 -0.12 0.01 0.05 15 1 -0.02 0.03 -0.01 -0.20 0.33 -0.00 -0.02 0.00 0.01 16 1 -0.07 0.00 -0.00 -0.42 0.01 0.03 0.15 -0.02 -0.00 17 8 -0.00 -0.00 -0.00 0.01 0.04 0.01 0.00 -0.03 -0.00 18 1 0.23 -0.39 -0.15 -0.06 0.13 0.05 0.22 -0.38 -0.13 19 1 0.43 -0.25 -0.30 -0.11 -0.06 -0.08 0.14 0.33 0.44 20 1 0.46 -0.36 0.23 -0.15 -0.09 0.02 0.29 0.51 -0.19 40 41 42 A A A Frequencies -- 1479.1559 1481.9126 1511.4746 Red. masses -- 1.1047 2.0577 1.9088 Frc consts -- 1.4240 2.6624 2.5693 IR Inten -- 15.8337 57.6427 200.4570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.05 0.01 0.00 0.02 0.00 0.01 0.01 2 6 0.03 0.01 -0.02 0.03 0.00 0.02 0.08 0.04 0.02 3 7 -0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.14 -0.01 0.01 4 6 -0.00 0.01 0.00 -0.05 -0.03 0.03 0.06 0.12 -0.05 5 6 -0.02 0.02 0.01 -0.10 0.09 0.02 0.03 -0.07 0.01 6 6 0.04 -0.02 -0.01 0.19 -0.09 -0.06 -0.10 0.01 0.04 7 6 -0.00 0.02 -0.01 -0.04 0.08 -0.01 0.07 0.03 -0.04 8 6 -0.01 -0.01 0.01 -0.02 -0.03 0.02 -0.02 0.00 0.01 9 6 0.02 -0.00 -0.01 0.10 0.02 -0.05 0.00 -0.05 0.01 10 1 -0.08 0.02 0.03 -0.25 0.08 0.07 -0.18 -0.01 0.11 11 35 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 1 -0.01 0.00 0.01 -0.06 0.04 0.02 -0.01 -0.04 0.01 13 1 -0.07 -0.08 0.05 -0.26 -0.26 0.19 0.01 -0.09 0.03 14 1 -0.12 0.01 0.06 -0.49 0.04 0.25 0.10 -0.03 -0.05 15 1 0.00 -0.04 0.01 -0.01 -0.14 0.03 0.00 0.00 0.01 16 1 0.13 -0.02 -0.02 0.24 -0.03 -0.01 0.84 -0.08 -0.06 17 8 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.02 -0.03 -0.01 18 1 -0.07 -0.18 0.66 -0.05 0.21 -0.27 -0.10 0.20 -0.07 19 1 0.50 0.05 0.09 -0.27 -0.13 -0.18 -0.12 -0.13 -0.17 20 1 -0.43 -0.14 -0.00 0.13 -0.10 0.06 -0.00 -0.16 0.07 43 44 45 A A A Frequencies -- 1581.3803 1621.6841 1749.4800 Red. masses -- 3.1921 5.7310 8.1945 Frc consts -- 4.7032 8.8800 14.7771 IR Inten -- 84.8673 35.5504 199.1351 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.00 0.02 -0.01 -0.00 0.02 -0.06 -0.00 2 6 -0.03 0.03 0.00 -0.04 0.12 0.02 -0.05 0.62 0.07 3 7 -0.02 0.03 0.00 -0.04 -0.01 0.01 0.11 -0.06 -0.00 4 6 0.16 -0.13 -0.02 0.31 0.10 -0.15 -0.12 0.02 0.04 5 6 -0.08 0.21 -0.04 -0.10 0.01 0.06 0.04 -0.02 -0.01 6 6 -0.11 -0.12 0.09 0.25 0.04 -0.13 -0.05 -0.00 0.02 7 6 0.14 0.13 -0.10 -0.19 -0.12 0.12 0.03 0.01 -0.01 8 6 0.01 -0.04 0.01 0.06 0.02 -0.04 -0.01 0.00 0.01 9 6 -0.12 0.02 0.04 -0.30 -0.05 0.14 0.08 0.00 -0.03 10 1 0.27 -0.05 -0.07 0.46 -0.18 -0.07 -0.11 0.04 0.02 11 35 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 1 0.03 -0.09 0.02 0.10 0.01 -0.01 -0.02 -0.00 0.00 13 1 -0.11 -0.30 0.14 0.05 0.31 -0.11 0.00 -0.04 0.01 14 1 0.20 -0.21 -0.02 -0.29 0.17 0.11 0.05 -0.02 -0.02 15 1 0.33 -0.62 0.03 -0.04 -0.20 0.06 0.02 0.03 -0.02 16 1 -0.11 0.03 -0.00 0.16 -0.02 -0.03 -0.52 -0.02 -0.03 17 8 0.00 -0.02 -0.00 -0.01 -0.07 -0.01 -0.02 -0.38 -0.05 18 1 0.01 -0.01 -0.00 -0.02 0.06 -0.01 -0.12 0.19 0.03 19 1 -0.00 0.01 0.01 -0.03 -0.03 -0.02 0.09 -0.13 -0.11 20 1 0.01 0.01 -0.01 0.01 -0.03 0.00 0.03 -0.14 0.04 46 47 48 A A A Frequencies -- 3041.0169 3060.9346 3098.9056 Red. masses -- 1.0386 1.0819 1.1002 Frc consts -- 5.6590 5.9726 6.2250 IR Inten -- 3.0409 32.0065 1.2555 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.01 0.00 0.00 -0.00 0.01 0.02 -0.09 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 -0.00 0.00 -0.00 -0.00 0.00 7 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 8 6 0.00 -0.00 0.00 0.03 0.01 -0.08 -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 -0.00 0.00 0.00 0.03 -0.01 -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 0.00 -0.00 -0.37 -0.08 0.92 0.00 0.00 -0.00 13 1 -0.00 0.00 0.00 0.02 -0.01 -0.00 -0.00 0.00 0.00 14 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 15 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 16 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 17 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 18 1 -0.29 -0.19 -0.08 -0.00 -0.00 -0.00 0.04 0.03 -0.01 19 1 0.07 0.48 -0.41 -0.00 0.00 0.00 -0.08 -0.56 0.45 20 1 -0.05 0.25 0.64 -0.00 0.00 0.00 -0.05 0.26 0.63 49 50 51 A A A Frequencies -- 3160.1203 3188.8887 3197.1273 Red. masses -- 1.1008 1.0925 1.0896 Frc consts -- 6.4766 6.5453 6.5623 IR Inten -- 0.2112 5.5521 4.4875 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.06 -0.02 -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 -0.00 0.00 -0.00 -0.05 0.02 7 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.05 0.04 0.01 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 -0.08 0.03 0.00 -0.00 0.00 10 1 0.00 -0.00 0.00 0.02 0.93 -0.36 0.00 0.03 -0.01 11 35 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.00 -0.00 0.00 0.01 0.00 -0.02 0.01 0.00 -0.02 13 1 -0.00 0.00 0.00 -0.04 0.03 0.01 0.59 -0.42 -0.10 14 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.63 -0.23 15 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.06 -0.03 0.05 16 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.78 0.47 0.20 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.02 0.19 -0.17 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 1 -0.03 0.07 0.21 -0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3208.8982 3235.6474 3602.6217 Red. masses -- 1.0973 1.0926 1.0781 Frc consts -- 6.6571 6.7394 8.2438 IR Inten -- 7.5416 8.9941 53.0163 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 -0.00 -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 0.01 0.00 -0.01 -0.06 -0.03 0.05 -0.00 0.00 -0.00 6 6 -0.01 -0.06 0.02 0.00 -0.01 0.00 0.00 -0.00 0.00 7 6 0.05 -0.03 -0.01 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 -0.03 0.01 0.00 0.01 -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 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 1 -0.54 0.38 0.09 -0.01 0.01 0.00 0.00 -0.00 -0.00 14 1 0.03 0.68 -0.26 0.00 0.13 -0.05 0.00 0.00 -0.00 15 1 -0.08 -0.04 0.07 0.73 0.30 -0.59 -0.00 -0.00 0.00 16 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.06 0.99 -0.04 17 8 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 0.00 0.00 -0.00 20 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 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 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 213.98675 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 852.879738 5203.768840 5829.771272 X 0.999420 -0.032850 -0.008938 Y 0.032645 0.999220 -0.022236 Z 0.009661 0.021932 0.999713 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10155 0.01664 0.01486 Rotational constants (GHZ): 2.11606 0.34681 0.30957 1 imaginary frequencies ignored. Zero-point vibrational energy 406782.0 (Joules/Mol) 97.22323 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 65.37 95.72 127.38 144.54 236.23 (Kelvin) 415.19 431.04 474.82 545.49 623.80 722.80 738.77 766.60 875.18 889.36 927.23 968.13 1153.09 1199.37 1295.81 1325.81 1398.56 1411.85 1431.70 1447.35 1468.70 1504.80 1527.90 1569.30 1682.11 1736.65 1756.40 1824.95 1930.67 1968.86 2018.79 2058.27 2101.68 2128.18 2132.14 2174.67 2275.25 2333.24 2517.11 4375.35 4404.00 4458.63 4546.71 4588.10 4599.95 4616.89 4655.37 5183.37 Zero-point correction= 0.154935 (Hartree/Particle) Thermal correction to Energy= 0.165224 Thermal correction to Enthalpy= 0.166168 Thermal correction to Gibbs Free Energy= 0.116922 Sum of electronic and zero-point Energies= -3014.076769 Sum of electronic and thermal Energies= -3014.066481 Sum of electronic and thermal Enthalpies= -3014.065537 Sum of electronic and thermal Free Energies= -3014.114782 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 103.679 37.818 103.646 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.986 Rotational 0.889 2.981 31.626 Vibrational 101.902 31.856 30.035 Vibration 1 0.595 1.979 5.007 Vibration 2 0.598 1.970 4.254 Vibration 3 0.601 1.957 3.692 Vibration 4 0.604 1.949 3.445 Vibration 5 0.623 1.886 2.501 Vibration 6 0.685 1.695 1.482 Vibration 7 0.692 1.674 1.419 Vibration 8 0.713 1.616 1.260 Vibration 9 0.749 1.515 1.043 Vibration 10 0.794 1.397 0.847 Vibration 11 0.858 1.245 0.652 Vibration 12 0.869 1.220 0.625 Vibration 13 0.888 1.177 0.581 Vibration 14 0.967 1.014 0.436 Vibration 15 0.978 0.994 0.419 Q Log10(Q) Ln(Q) Total Bot 0.165828D-53 -53.780341 -123.833812 Total V=0 0.305338D+18 17.484782 40.260197 Vib (Bot) 0.740202D-68 -68.130650 -156.876619 Vib (Bot) 1 0.455158D+01 0.658163 1.515475 Vib (Bot) 2 0.310163D+01 0.491590 1.131927 Vib (Bot) 3 0.232289D+01 0.366029 0.842813 Vib (Bot) 4 0.204276D+01 0.310217 0.714301 Vib (Bot) 5 0.122970D+01 0.089800 0.206772 Vib (Bot) 6 0.663201D+00 -0.178355 -0.410678 Vib (Bot) 7 0.634939D+00 -0.197268 -0.454226 Vib (Bot) 8 0.566162D+00 -0.247060 -0.568876 Vib (Bot) 9 0.477178D+00 -0.321320 -0.739866 Vib (Bot) 10 0.400754D+00 -0.397122 -0.914408 Vib (Bot) 11 0.326462D+00 -0.486167 -1.119442 Vib (Bot) 12 0.316238D+00 -0.499986 -1.151260 Vib (Bot) 13 0.299370D+00 -0.523792 -1.206075 Vib (Bot) 14 0.243385D+00 -0.613706 -1.413110 Vib (Bot) 15 0.237046D+00 -0.625167 -1.439500 Vib (V=0) 0.136293D+04 3.134473 7.217391 Vib (V=0) 1 0.507897D+01 0.705775 1.625108 Vib (V=0) 2 0.364167D+01 0.561301 1.292443 Vib (V=0) 3 0.287609D+01 0.458803 1.056433 Vib (V=0) 4 0.260306D+01 0.415484 0.956688 Vib (V=0) 5 0.182747D+01 0.261849 0.602931 Vib (V=0) 6 0.133056D+01 0.124035 0.285602 Vib (V=0) 7 0.130818D+01 0.116666 0.268633 Vib (V=0) 8 0.125534D+01 0.098761 0.227407 Vib (V=0) 9 0.119116D+01 0.075969 0.174925 Vib (V=0) 10 0.114078D+01 0.057203 0.131715 Vib (V=0) 11 0.109714D+01 0.040262 0.092708 Vib (V=0) 12 0.109161D+01 0.038069 0.087657 Vib (V=0) 13 0.108277D+01 0.034537 0.079524 Vib (V=0) 14 0.105609D+01 0.023701 0.054574 Vib (V=0) 15 0.105335D+01 0.022571 0.051971 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.123037D+09 8.090034 18.627992 Rotational 0.182085D+07 6.260274 14.414814 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008236 -0.000005065 0.000001700 2 6 -0.000060908 0.000034231 0.000006672 3 7 0.000024039 -0.000016334 0.000038940 4 6 -0.000013388 0.000018885 -0.000053619 5 6 0.000003800 -0.000003901 0.000017050 6 6 0.000000767 -0.000002693 -0.000006471 7 6 0.000001911 0.000000426 0.000004793 8 6 -0.000002965 0.000005342 -0.000003607 9 6 0.000000742 -0.000001434 0.000011864 10 1 0.000002124 -0.000001836 0.000001888 11 35 0.000002107 -0.000001900 0.000000108 12 1 -0.000000501 -0.000000658 -0.000000416 13 1 -0.000000982 0.000001103 -0.000000825 14 1 -0.000001633 -0.000002158 -0.000000625 15 1 0.000002215 -0.000007195 0.000001582 16 1 -0.000001833 0.000003323 -0.000000808 17 8 0.000036664 -0.000020287 -0.000016366 18 1 -0.000000654 -0.000002102 -0.000001233 19 1 -0.000000465 0.000002881 0.000000485 20 1 0.000000726 -0.000000628 -0.000001112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060908 RMS 0.000015017 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043172 RMS 0.000006898 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 --- -0.00003 0.00436 0.00562 0.00681 0.00864 Eigenvalues --- 0.01185 0.01789 0.01879 0.02102 0.02244 Eigenvalues --- 0.02492 0.02945 0.03083 0.03984 0.04401 Eigenvalues --- 0.05419 0.05567 0.08287 0.09270 0.11354 Eigenvalues --- 0.11669 0.12071 0.12112 0.12426 0.12662 Eigenvalues --- 0.13066 0.13983 0.14043 0.16902 0.17768 Eigenvalues --- 0.20230 0.20675 0.20897 0.23562 0.26374 Eigenvalues --- 0.29758 0.30368 0.33338 0.33453 0.33805 Eigenvalues --- 0.33959 0.35212 0.35732 0.35970 0.36098 Eigenvalues --- 0.36181 0.36462 0.37371 0.39796 0.44934 Eigenvalues --- 0.46318 0.49609 0.53378 0.82302 Eigenvalue 1 is -2.89D-05 should be greater than 0.000000 Eigenvector: D6 D4 D5 D3 D2 1 -0.43293 -0.42985 -0.40856 -0.40549 -0.39358 D1 D7 A2 D8 A3 1 -0.36922 -0.03907 -0.03177 -0.03051 0.02769 Angle between quadratic step and forces= 87.20 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01404417 RMS(Int)= 0.00025332 Iteration 2 RMS(Cart)= 0.00026021 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83921 -0.00000 0.00000 0.00004 0.00004 2.83925 R2 2.05341 -0.00000 0.00000 -0.00010 -0.00010 2.05331 R3 2.06439 0.00000 0.00000 0.00037 0.00037 2.06475 R4 2.06595 0.00000 0.00000 -0.00025 -0.00025 2.06570 R5 2.64317 0.00002 0.00000 0.00032 0.00032 2.64349 R6 2.29478 -0.00004 0.00000 -0.00016 -0.00016 2.29462 R7 2.63365 -0.00003 0.00000 -0.00016 -0.00016 2.63349 R8 1.90902 -0.00000 0.00000 0.00006 0.00006 1.90908 R9 2.69502 0.00001 0.00000 0.00006 0.00006 2.69508 R10 2.57992 0.00001 0.00000 0.00005 0.00005 2.57996 R11 2.65725 -0.00001 0.00000 -0.00002 -0.00002 2.65723 R12 2.04086 -0.00000 0.00000 0.00000 0.00000 2.04086 R13 2.57456 -0.00000 0.00000 -0.00000 -0.00000 2.57456 R14 2.04488 0.00000 0.00000 0.00000 0.00000 2.04488 R15 2.77396 -0.00000 0.00000 -0.00001 -0.00001 2.77395 R16 2.04648 -0.00000 0.00000 -0.00001 -0.00001 2.04648 R17 2.76768 -0.00000 0.00000 -0.00002 -0.00002 2.76766 R18 3.82558 0.00000 0.00000 0.00006 0.00006 3.82564 R19 2.06707 -0.00000 0.00000 -0.00001 -0.00001 2.06705 R20 2.04774 0.00000 0.00000 0.00001 0.00001 2.04775 A1 1.90121 0.00000 0.00000 0.00012 0.00011 1.90133 A2 1.94185 -0.00000 0.00000 -0.00327 -0.00327 1.93857 A3 1.91646 0.00000 0.00000 0.00284 0.00283 1.91930 A4 1.91252 -0.00000 0.00000 -0.00139 -0.00139 1.91113 A5 1.90599 -0.00000 0.00000 0.00186 0.00185 1.90784 A6 1.88553 0.00000 0.00000 -0.00007 -0.00006 1.88547 A7 2.02005 -0.00001 0.00000 -0.00053 -0.00053 2.01952 A8 2.17338 0.00002 0.00000 0.00059 0.00059 2.17396 A9 2.08965 -0.00001 0.00000 -0.00002 -0.00002 2.08963 A10 2.10583 0.00000 0.00000 -0.00001 -0.00001 2.10581 A11 2.06859 -0.00000 0.00000 -0.00022 -0.00022 2.06837 A12 2.06690 0.00000 0.00000 -0.00009 -0.00009 2.06681 A13 2.07476 0.00001 0.00000 -0.00002 -0.00002 2.07474 A14 2.14090 0.00000 0.00000 0.00014 0.00014 2.14104 A15 2.06725 -0.00001 0.00000 -0.00014 -0.00014 2.06711 A16 2.13760 0.00001 0.00000 0.00006 0.00006 2.13766 A17 2.06932 -0.00000 0.00000 -0.00005 -0.00005 2.06927 A18 2.07490 -0.00000 0.00000 -0.00001 -0.00001 2.07489 A19 2.08736 0.00000 0.00000 0.00001 0.00001 2.08737 A20 2.08215 -0.00000 0.00000 -0.00002 -0.00002 2.08212 A21 2.11097 0.00000 0.00000 0.00001 0.00001 2.11098 A22 2.10229 -0.00000 0.00000 -0.00006 -0.00006 2.10224 A23 2.12348 0.00000 0.00000 0.00002 0.00002 2.12351 A24 2.05666 0.00000 0.00000 0.00003 0.00003 2.05669 A25 2.04893 0.00000 0.00000 0.00004 0.00004 2.04897 A26 1.83516 -0.00000 0.00000 -0.00006 -0.00006 1.83510 A27 1.95003 0.00000 0.00000 0.00005 0.00005 1.95008 A28 1.88909 -0.00000 0.00000 -0.00003 -0.00003 1.88906 A29 1.94064 -0.00000 0.00000 0.00001 0.00001 1.94065 A30 1.77462 0.00000 0.00000 -0.00003 -0.00003 1.77459 A31 2.11358 0.00001 0.00000 0.00004 0.00004 2.11362 A32 2.11838 -0.00000 0.00000 0.00001 0.00001 2.11839 A33 2.05122 -0.00001 0.00000 -0.00005 -0.00005 2.05117 D1 -3.02108 0.00000 0.00000 -0.03774 -0.03774 -3.05881 D2 0.13652 -0.00000 0.00000 -0.04024 -0.04024 0.09628 D3 -0.91091 -0.00000 0.00000 -0.04146 -0.04145 -0.95237 D4 2.24669 -0.00000 0.00000 -0.04397 -0.04396 2.20272 D5 1.17561 -0.00000 0.00000 -0.04177 -0.04177 1.13384 D6 -1.94998 -0.00000 0.00000 -0.04428 -0.04428 -1.99426 D7 3.04593 -0.00000 0.00000 -0.00414 -0.00413 3.04179 D8 0.21589 0.00000 0.00000 -0.00294 -0.00294 0.21295 D9 -0.11085 0.00000 0.00000 -0.00175 -0.00175 -0.11260 D10 -2.94089 0.00000 0.00000 -0.00055 -0.00055 -2.94144 D11 0.70187 0.00001 0.00000 0.00083 0.00083 0.70270 D12 -2.46534 -0.00000 0.00000 0.00030 0.00030 -2.46504 D13 -2.75099 0.00000 0.00000 -0.00038 -0.00038 -2.75137 D14 0.36499 -0.00000 0.00000 -0.00092 -0.00092 0.36407 D15 -3.02879 -0.00000 0.00000 -0.00000 -0.00000 -3.02879 D16 0.16959 -0.00000 0.00000 0.00006 0.00006 0.16964 D17 0.13733 0.00000 0.00000 0.00051 0.00051 0.13783 D18 -2.94748 0.00001 0.00000 0.00057 0.00057 -2.94691 D19 3.12917 0.00000 0.00000 0.00013 0.00013 3.12930 D20 -0.00965 0.00000 0.00000 0.00000 0.00000 -0.00965 D21 -0.03793 -0.00000 0.00000 -0.00041 -0.00041 -0.03834 D22 3.10643 -0.00000 0.00000 -0.00053 -0.00053 3.10590 D23 -0.13285 -0.00000 0.00000 -0.00024 -0.00024 -0.13308 D24 3.08698 -0.00000 0.00000 -0.00018 -0.00018 3.08681 D25 2.95179 -0.00000 0.00000 -0.00030 -0.00030 2.95149 D26 -0.11157 -0.00000 0.00000 -0.00024 -0.00024 -0.11181 D27 0.02818 -0.00000 0.00000 -0.00013 -0.00013 0.02806 D28 -3.07089 0.00000 0.00000 -0.00005 -0.00005 -3.07094 D29 3.09022 -0.00000 0.00000 -0.00019 -0.00019 3.09003 D30 -0.00886 -0.00000 0.00000 -0.00011 -0.00011 -0.00897 D31 0.06401 0.00000 0.00000 0.00021 0.00021 0.06422 D32 -2.03669 0.00000 0.00000 0.00027 0.00027 -2.03642 D33 2.33556 0.00000 0.00000 0.00031 0.00031 2.33587 D34 -3.11850 0.00000 0.00000 0.00013 0.00013 -3.11837 D35 1.06399 0.00000 0.00000 0.00019 0.00019 1.06418 D36 -0.84695 0.00000 0.00000 0.00024 0.00024 -0.84672 D37 -0.05840 0.00000 0.00000 0.00007 0.00007 -0.05833 D38 3.08053 0.00000 0.00000 0.00019 0.00019 3.08072 D39 2.01376 -0.00000 0.00000 -0.00000 -0.00000 2.01376 D40 -1.13050 0.00000 0.00000 0.00012 0.00012 -1.13038 D41 -2.33431 -0.00000 0.00000 -0.00005 -0.00005 -2.33436 D42 0.80462 0.00000 0.00000 0.00007 0.00007 0.80469 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.079477 0.001800 NO RMS Displacement 0.014045 0.001200 NO Predicted change in Energy=-4.703890D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5025 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0866 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0926 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0931 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3989 -DE/DX = 0.0 ! ! R6 R(2,17) 1.2143 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3936 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0102 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4262 -DE/DX = 0.0 ! ! R10 R(4,9) 1.3653 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4061 -DE/DX = 0.0 ! ! R12 R(5,15) 1.08 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3624 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0821 -DE/DX = 0.0 ! ! R15 R(7,8) 1.4679 -DE/DX = 0.0 ! ! R16 R(7,13) 1.083 -DE/DX = 0.0 ! ! R17 R(8,9) 1.4646 -DE/DX = 0.0 ! ! R18 R(8,11) 2.0244 -DE/DX = 0.0 ! ! R19 R(8,12) 1.0938 -DE/DX = 0.0 ! ! R20 R(9,10) 1.0836 -DE/DX = 0.0 ! ! A1 A(2,1,18) 108.938 -DE/DX = 0.0 ! ! A2 A(2,1,19) 111.0722 -DE/DX = 0.0 ! ! A3 A(2,1,20) 109.9675 -DE/DX = 0.0 ! ! A4 A(18,1,19) 109.4997 -DE/DX = 0.0 ! ! A5 A(18,1,20) 109.3113 -DE/DX = 0.0 ! ! A6 A(19,1,20) 108.0292 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.7098 -DE/DX = 0.0 ! ! A8 A(1,2,17) 124.559 -DE/DX = 0.0 ! ! A9 A(3,2,17) 119.7268 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.6543 -DE/DX = 0.0 ! ! A11 A(2,3,16) 118.5089 -DE/DX = 0.0 ! ! A12 A(4,3,16) 118.4195 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.874 -DE/DX = 0.0 ! ! A14 A(3,4,9) 122.6726 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.4369 -DE/DX = 0.0 ! ! A16 A(4,5,6) 122.4789 -DE/DX = 0.0 ! ! A17 A(4,5,15) 118.5602 -DE/DX = 0.0 ! ! A18 A(6,5,15) 118.8826 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.5973 -DE/DX = 0.0 ! ! A20 A(5,6,14) 119.2969 -DE/DX = 0.0 ! ! A21 A(7,6,14) 120.9505 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.4492 -DE/DX = 0.0 ! ! A23 A(6,7,13) 121.668 -DE/DX = 0.0 ! ! A24 A(8,7,13) 117.8397 -DE/DX = 0.0 ! ! A25 A(7,8,9) 117.3974 -DE/DX = 0.0 ! ! A26 A(7,8,11) 105.1436 -DE/DX = 0.0 ! ! A27 A(7,8,12) 111.7314 -DE/DX = 0.0 ! ! A28 A(9,8,11) 108.2349 -DE/DX = 0.0 ! ! A29 A(9,8,12) 111.191 -DE/DX = 0.0 ! ! A30 A(11,8,12) 101.6765 -DE/DX = 0.0 ! ! A31 A(4,9,8) 121.1015 -DE/DX = 0.0 ! ! A32 A(4,9,10) 121.3749 -DE/DX = 0.0 ! ! A33 A(8,9,10) 117.5234 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) -175.2572 -DE/DX = 0.0 ! ! D2 D(18,1,2,17) 5.5162 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) -54.5666 -DE/DX = 0.0 ! ! D4 D(19,1,2,17) 126.2068 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) 64.9641 -DE/DX = 0.0 ! ! D6 D(20,1,2,17) -114.2625 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 174.2818 -DE/DX = 0.0 ! ! D8 D(1,2,3,16) 12.2011 -DE/DX = 0.0 ! ! D9 D(17,2,3,4) -6.4516 -DE/DX = 0.0 ! ! D10 D(17,2,3,16) -168.5323 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 40.2618 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) -141.2366 -DE/DX = 0.0 ! ! D13 D(16,3,4,5) -157.6419 -DE/DX = 0.0 ! ! D14 D(16,3,4,9) 20.8597 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) -173.5371 -DE/DX = 0.0 ! ! D16 D(3,4,5,15) 9.7199 -DE/DX = 0.0 ! ! D17 D(9,4,5,6) 7.8973 -DE/DX = 0.0 ! ! D18 D(9,4,5,15) -168.8457 -DE/DX = 0.0 ! ! D19 D(3,4,9,8) 179.2956 -DE/DX = 0.0 ! ! D20 D(3,4,9,10) -0.5528 -DE/DX = 0.0 ! ! D21 D(5,4,9,8) -2.1966 -DE/DX = 0.0 ! ! D22 D(5,4,9,10) 177.9549 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -7.6252 -DE/DX = 0.0 ! ! D24 D(4,5,6,14) 176.8609 -DE/DX = 0.0 ! ! D25 D(15,5,6,7) 169.1078 -DE/DX = 0.0 ! ! D26 D(15,5,6,14) -6.4061 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 1.6075 -DE/DX = 0.0 ! ! D28 D(5,6,7,13) -175.952 -DE/DX = 0.0 ! ! D29 D(14,6,7,8) 177.0455 -DE/DX = 0.0 ! ! D30 D(14,6,7,13) -0.514 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 3.6793 -DE/DX = 0.0 ! ! D32 D(6,7,8,11) -116.6782 -DE/DX = 0.0 ! ! D33 D(6,7,8,12) 133.8357 -DE/DX = 0.0 ! ! D34 D(13,7,8,9) -178.6697 -DE/DX = 0.0 ! ! D35 D(13,7,8,11) 60.9729 -DE/DX = 0.0 ! ! D36 D(13,7,8,12) -48.5133 -DE/DX = 0.0 ! ! D37 D(7,8,9,4) -3.3418 -DE/DX = 0.0 ! ! D38 D(7,8,9,10) 176.5123 -DE/DX = 0.0 ! ! D39 D(11,8,9,4) 115.3798 -DE/DX = 0.0 ! ! D40 D(11,8,9,10) -64.766 -DE/DX = 0.0 ! ! D41 D(12,8,9,4) -133.7489 -DE/DX = 0.0 ! ! D42 D(12,8,9,10) 46.1052 -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 0.685845D+00 0.174325D+01 0.581484D+01 x -0.956047D-01 -0.243003D+00 -0.810570D+00 y 0.361499D+00 0.918839D+00 0.306492D+01 z -0.574945D+00 -0.146137D+01 -0.487459D+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 0.137224D+03 0.203344D+02 0.226251D+02 aniso 0.115171D+03 0.170666D+02 0.189891D+02 xx 0.151601D+03 0.224649D+02 0.249956D+02 yx -0.236897D+02 -0.351045D+01 -0.390590D+01 yy 0.879734D+02 0.130363D+02 0.145049D+02 zx 0.416384D+02 0.617018D+01 0.686525D+01 zy -0.142220D+02 -0.210748D+01 -0.234489D+01 zz 0.172097D+03 0.255021D+02 0.283749D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.01828363 -0.25464747 0.10159041 6 -0.14914227 -1.86060413 -2.23379200 7 1.74945009 -1.47365157 -4.03155488 6 1.90668837 -3.00400288 -6.16917813 6 -0.36711193 -3.72686873 -7.42235255 6 -0.39777575 -5.46351527 -9.43335198 6 1.82585229 -6.28950515 -10.43414429 6 4.24537748 -5.43053368 -9.38394953 6 4.15655243 -3.79853671 -7.15040093 1 5.94030039 -3.25160136 -6.30639777 35 5.93275672 -3.49138020 -12.21723087 1 5.56133657 -7.00088171 -9.11005364 1 1.87675299 -7.53034087 -12.06074678 1 -2.18870744 -6.01601215 -10.25116996 1 -2.11473194 -2.83137894 -6.86644743 1 3.28037103 -0.44741773 -3.53407636 8 -1.80398951 -3.39783913 -2.63926526 1 -1.40394632 -0.88062794 1.44394490 1 1.88883355 -0.38261766 0.96550893 1 -0.32844658 1.72353864 -0.38287293 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.685845D+00 0.174325D+01 0.581484D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.685845D+00 0.174325D+01 0.581484D+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 0.137224D+03 0.203344D+02 0.226251D+02 aniso 0.115171D+03 0.170666D+02 0.189891D+02 xx 0.138696D+03 0.205527D+02 0.228679D+02 yx 0.733174D+00 0.108645D+00 0.120884D+00 yy 0.988664D+02 0.146505D+02 0.163009D+02 zx -0.433739D+02 -0.642734D+01 -0.715138D+01 zy 0.335059D+02 0.496507D+01 0.552438D+01 zz 0.174108D+03 0.258002D+02 0.287066D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C8H9Br1N1O1(1+)\BESSELM AN\08-Sep-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3L YP/6-311+G(2d,p) Freq\\C8H9ONBr(+1) meta #2 bromination arenium acetan ilide\\1,1\C,0.0074650189,0.1431110486,0.0246113809\C,0.1260411151,0.2 095836238,1.5208967832\N,1.2445419234,-0.4255155226,2.0704224999\C,1.5 169199596,-0.3309791331,3.4339429113\C,0.4341254519,-0.4038939308,4.35 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We make a living by what we get, we make a life by what we give. -- Sir Winston Churchill Job cpu time: 0 days 1 hours 2 minutes 40.0 seconds. Elapsed time: 0 days 1 hours 2 minutes 51.2 seconds. File lengths (MBytes): RWF= 276 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Sun Sep 8 11:08:43 2024.