Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/147296/Gau-2842333.inp" -scrdir="/scratch/webmo-1704971/147296/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2842334. 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 7-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) ortho #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 Br 9 B9 4 A8 5 D7 0 H 9 B10 4 A9 5 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 1.49924 B2 1.44907 B3 1.34145 B4 1.40465 B5 1.37366 B6 1.42694 B7 1.34828 B8 1.49418 B9 2.01604 B10 1.08771 B11 1.0826 B12 1.08157 B13 1.08436 B14 1.08346 B15 1.01437 B16 1.19728 B17 1.09361 B18 1.08656 B19 1.09373 A1 113.12728 A2 128.92617 A3 119.48511 A4 120.15311 A5 123.05971 A6 119.25997 A7 118.87303 A8 105.37655 A9 112.14388 A10 116.32707 A11 119.56607 A12 118.55098 A13 120.1067 A14 115.6688 A15 120.57231 A16 110.87693 A17 108.75883 A18 110.34657 D1 -178.97345 D2 -7.13008 D3 -173.41654 D4 -0.62477 D5 -2.93598 D6 6.89744 D7 105.5397 D8 -143.20941 D9 -175.58138 D10 177.97276 D11 177.93672 D12 -178.08899 D13 -179.67705 D14 0.41118 D15 59.2589 D16 179.52353 D17 -60.3542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4992 estimate D2E/DX2 ! ! R2 R(1,18) 1.0936 estimate D2E/DX2 ! ! R3 R(1,19) 1.0866 estimate D2E/DX2 ! ! R4 R(1,20) 1.0937 estimate D2E/DX2 ! ! R5 R(2,3) 1.4491 estimate D2E/DX2 ! ! R6 R(2,17) 1.1973 estimate D2E/DX2 ! ! R7 R(3,4) 1.3415 estimate D2E/DX2 ! ! R8 R(3,16) 1.0144 estimate D2E/DX2 ! ! R9 R(4,5) 1.4046 estimate D2E/DX2 ! ! R10 R(4,9) 1.4942 estimate D2E/DX2 ! ! R11 R(5,6) 1.3737 estimate D2E/DX2 ! ! R12 R(5,15) 1.0835 estimate D2E/DX2 ! ! R13 R(6,7) 1.4269 estimate D2E/DX2 ! ! R14 R(6,14) 1.0844 estimate D2E/DX2 ! ! R15 R(7,8) 1.3483 estimate D2E/DX2 ! ! R16 R(7,13) 1.0816 estimate D2E/DX2 ! ! R17 R(8,9) 1.4771 estimate D2E/DX2 ! ! R18 R(8,12) 1.0826 estimate D2E/DX2 ! ! R19 R(9,10) 2.016 estimate D2E/DX2 ! ! R20 R(9,11) 1.0877 estimate D2E/DX2 ! ! A1 A(2,1,18) 110.8769 estimate D2E/DX2 ! ! A2 A(2,1,19) 108.7588 estimate D2E/DX2 ! ! A3 A(2,1,20) 110.3466 estimate D2E/DX2 ! ! A4 A(18,1,19) 109.3472 estimate D2E/DX2 ! ! A5 A(18,1,20) 107.9982 estimate D2E/DX2 ! ! A6 A(19,1,20) 109.4951 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.1273 estimate D2E/DX2 ! ! A8 A(1,2,17) 126.2972 estimate D2E/DX2 ! ! A9 A(3,2,17) 120.5723 estimate D2E/DX2 ! ! A10 A(2,3,4) 128.9262 estimate D2E/DX2 ! ! A11 A(2,3,16) 115.0299 estimate D2E/DX2 ! ! A12 A(4,3,16) 115.6688 estimate D2E/DX2 ! ! A13 A(3,4,5) 119.4851 estimate D2E/DX2 ! ! A14 A(3,4,9) 121.6411 estimate D2E/DX2 ! ! A15 A(5,4,9) 118.873 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.1531 estimate D2E/DX2 ! ! A17 A(4,5,15) 119.6919 estimate D2E/DX2 ! ! A18 A(6,5,15) 120.1067 estimate D2E/DX2 ! ! A19 A(5,6,7) 123.0597 estimate D2E/DX2 ! ! A20 A(5,6,14) 118.3837 estimate D2E/DX2 ! ! A21 A(7,6,14) 118.551 estimate D2E/DX2 ! ! A22 A(6,7,8) 119.26 estimate D2E/DX2 ! ! A23 A(6,7,13) 119.5661 estimate D2E/DX2 ! ! A24 A(8,7,13) 121.1676 estimate D2E/DX2 ! ! A25 A(7,8,9) 121.736 estimate D2E/DX2 ! ! A26 A(7,8,12) 121.9135 estimate D2E/DX2 ! ! A27 A(9,8,12) 116.3271 estimate D2E/DX2 ! ! A28 A(4,9,8) 116.2906 estimate D2E/DX2 ! ! A29 A(4,9,10) 105.3765 estimate D2E/DX2 ! ! A30 A(4,9,11) 112.1439 estimate D2E/DX2 ! ! A31 A(8,9,10) 104.3281 estimate D2E/DX2 ! ! A32 A(8,9,11) 114.0549 estimate D2E/DX2 ! ! A33 A(10,9,11) 102.9295 estimate D2E/DX2 ! ! D1 D(18,1,2,3) 59.2589 estimate D2E/DX2 ! ! D2 D(18,1,2,17) -120.0837 estimate D2E/DX2 ! ! D3 D(19,1,2,3) 179.5235 estimate D2E/DX2 ! ! D4 D(19,1,2,17) 0.1809 estimate D2E/DX2 ! ! D5 D(20,1,2,3) -60.3542 estimate D2E/DX2 ! ! D6 D(20,1,2,17) 120.3032 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -178.9734 estimate D2E/DX2 ! ! D8 D(1,2,3,16) -6.387 estimate D2E/DX2 ! ! D9 D(17,2,3,4) 0.4112 estimate D2E/DX2 ! ! D10 D(17,2,3,16) 172.9976 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -7.1301 estimate D2E/DX2 ! ! D12 D(2,3,4,9) 172.547 estimate D2E/DX2 ! ! D13 D(16,3,4,5) -179.677 estimate D2E/DX2 ! ! D14 D(16,3,4,9) 0.0 estimate D2E/DX2 ! ! D15 D(3,4,5,6) -173.4165 estimate D2E/DX2 ! ! D16 D(3,4,5,15) 4.0582 estimate D2E/DX2 ! ! D17 D(9,4,5,6) 6.8974 estimate D2E/DX2 ! ! D18 D(9,4,5,15) -175.6278 estimate D2E/DX2 ! ! D19 D(3,4,9,8) 170.8914 estimate D2E/DX2 ! ! D20 D(3,4,9,10) -74.1393 estimate D2E/DX2 ! ! D21 D(3,4,9,11) 37.1116 estimate D2E/DX2 ! ! D22 D(5,4,9,8) -9.4296 estimate D2E/DX2 ! ! D23 D(5,4,9,10) 105.5397 estimate D2E/DX2 ! ! D24 D(5,4,9,11) -143.2094 estimate D2E/DX2 ! ! D25 D(4,5,6,7) -0.6248 estimate D2E/DX2 ! ! D26 D(4,5,6,14) 178.5039 estimate D2E/DX2 ! ! D27 D(15,5,6,7) -178.089 estimate D2E/DX2 ! ! D28 D(15,5,6,14) 1.0397 estimate D2E/DX2 ! ! D29 D(5,6,7,8) -2.936 estimate D2E/DX2 ! ! D30 D(5,6,7,13) 177.9728 estimate D2E/DX2 ! ! D31 D(14,6,7,8) 177.9367 estimate D2E/DX2 ! ! D32 D(14,6,7,13) -1.1545 estimate D2E/DX2 ! ! D33 D(6,7,8,9) -0.162 estimate D2E/DX2 ! ! D34 D(6,7,8,12) -178.3327 estimate D2E/DX2 ! ! D35 D(13,7,8,9) 178.9143 estimate D2E/DX2 ! ! D36 D(13,7,8,12) 0.7436 estimate D2E/DX2 ! ! D37 D(7,8,9,4) 6.1511 estimate D2E/DX2 ! ! D38 D(7,8,9,10) -109.4074 estimate D2E/DX2 ! ! D39 D(7,8,9,11) 139.0673 estimate D2E/DX2 ! ! D40 D(12,8,9,4) -175.5814 estimate D2E/DX2 ! ! D41 D(12,8,9,10) 68.8601 estimate D2E/DX2 ! ! D42 D(12,8,9,11) -42.6652 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 1.499240 3 7 0 1.332615 0.000000 2.068398 4 6 0 1.697906 -0.018697 3.359020 5 6 0 0.717719 0.109753 4.356899 6 6 0 1.086225 0.228243 5.674896 7 6 0 2.446084 0.215871 6.107089 8 6 0 3.424284 0.022735 5.199519 9 6 0 3.126143 -0.180402 3.767149 10 35 0 3.559781 -2.121486 3.437674 11 1 0 3.805903 0.338340 3.094885 12 1 0 4.468030 -0.021051 5.483600 13 1 0 2.673802 0.346391 7.156331 14 1 0 0.307014 0.350553 6.419014 15 1 0 -0.328407 0.156229 4.078781 16 1 0 2.086059 -0.102245 1.396967 17 8 0 -0.964890 -0.011071 2.207995 18 1 0 0.522307 -0.878230 -0.389719 19 1 0 -1.028811 -0.008556 -0.349423 20 1 0 0.507244 0.891251 -0.380287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499240 0.000000 3 N 2.460515 1.449070 0.000000 4 C 3.763808 2.518336 1.341451 0.000000 5 C 4.416983 2.948454 2.372210 1.404645 0.000000 6 C 5.782423 4.320657 3.622102 2.407990 1.373664 7 C 6.582284 5.221321 4.194930 2.857740 2.462046 8 C 6.225852 5.041657 3.765570 2.523794 2.836032 9 C 4.898646 3.866358 2.476902 1.494182 2.496498 10 Br 5.384269 4.574962 3.366882 2.809713 3.728367 11 H 4.917081 4.140707 2.699130 2.154273 3.343922 12 H 7.073444 5.986557 4.636257 3.491051 3.918086 13 H 7.647371 6.266728 5.273123 3.937669 3.423314 14 H 6.435906 4.941793 4.483592 3.381492 2.116360 15 H 4.094962 2.605051 2.612478 2.157452 1.083462 16 H 2.512690 2.091065 1.014373 2.001823 3.267797 17 O 2.409643 1.197276 2.301768 2.900930 2.731952 18 H 1.093606 2.147617 2.733172 4.021676 4.852286 19 H 1.086564 2.115675 3.379684 4.603003 5.021338 20 H 1.093729 2.141085 2.733427 4.028411 4.805827 6 7 8 9 10 6 C 0.000000 7 C 1.426941 0.000000 8 C 2.394731 1.348281 0.000000 9 C 2.822721 2.468771 1.477104 0.000000 10 Br 4.079812 3.718781 2.778514 2.016037 0.000000 11 H 3.750363 3.307186 2.162111 1.087706 2.495761 12 H 3.396372 2.129116 1.082601 2.184550 3.069619 13 H 2.174629 1.081573 2.120634 3.459577 4.550141 14 H 1.084362 2.165885 3.363333 3.906634 5.057654 15 H 2.133999 3.437352 3.918746 3.484875 4.551595 16 H 4.405629 4.734561 4.033097 2.589527 3.227024 17 O 4.035312 5.185477 5.311799 4.381345 5.141849 18 H 6.190464 6.863417 6.361823 4.954441 5.041912 19 H 6.389200 7.335653 7.114900 5.851440 6.313617 20 H 6.118826 6.804505 6.355917 5.020787 5.742073 11 12 13 14 15 11 H 0.000000 12 H 2.504702 0.000000 13 H 4.216285 2.480382 0.000000 14 H 4.826200 4.281021 2.478980 0.000000 15 H 4.253673 5.001075 4.303572 2.432737 0.000000 16 H 2.456605 4.730851 5.806633 5.347054 3.617815 17 O 4.865093 6.343998 6.152551 4.413750 1.983164 18 H 4.940092 7.127367 7.941757 6.922074 4.664903 19 H 5.946264 8.014960 8.376854 6.908338 4.486281 20 H 4.823244 7.134795 7.860754 6.823704 4.595853 16 17 18 19 20 16 H 0.000000 17 O 3.158222 0.000000 18 H 2.497943 3.116383 0.000000 19 H 3.572264 2.558218 1.778743 0.000000 20 H 2.576494 3.111361 1.769570 1.780469 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 3.772552 -1.143158 0.388077 2 6 0 2.806667 -0.075034 -0.028933 3 7 0 1.481114 -0.257680 0.527261 4 6 0 0.381942 0.490396 0.349234 5 6 0 0.477642 1.704004 -0.351498 6 6 0 -0.605916 2.545010 -0.426081 7 6 0 -1.866041 2.246009 0.172956 8 6 0 -2.035263 1.062327 0.795950 9 6 0 -0.950592 0.062602 0.872613 10 35 0 -1.553537 -1.422499 -0.350226 11 1 0 -0.872129 -0.433348 1.837487 12 1 0 -2.980652 0.780182 1.241659 13 1 0 -2.672033 2.964240 0.107228 14 1 0 -0.492932 3.485779 -0.953365 15 1 0 1.421600 1.992917 -0.797997 16 1 0 1.345043 -1.124346 1.036503 17 8 0 3.041461 0.849722 -0.752237 18 1 0 3.420143 -2.130459 0.076598 19 1 0 4.735724 -0.942712 -0.073165 20 1 0 3.883608 -1.151725 1.476119 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0946475 0.5776728 0.4126349 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 859.1063378005 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= 1.31D-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. SCF Done: E(RB3LYP) = -3014.25001928 A.U. after 15 cycles NFock= 15 Conv=0.73D-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 -- -482.98676 -62.64062 -56.46125 -56.45619 -56.45611 Alpha occ. eigenvalues -- -19.28449 -14.56099 -10.46538 -10.45470 -10.43209 Alpha occ. eigenvalues -- -10.38740 -10.38031 -10.35757 -10.35420 -10.32833 Alpha occ. eigenvalues -- -8.85866 -6.69197 -6.67596 -6.67565 -2.80163 Alpha occ. eigenvalues -- -2.79730 -2.79703 -2.78434 -2.78434 -1.24186 Alpha occ. eigenvalues -- -1.15521 -1.05426 -0.98373 -0.95483 -0.91614 Alpha occ. eigenvalues -- -0.89328 -0.82429 -0.81851 -0.75944 -0.73819 Alpha occ. eigenvalues -- -0.68798 -0.66651 -0.64932 -0.64245 -0.63023 Alpha occ. eigenvalues -- -0.61439 -0.60120 -0.59419 -0.56354 -0.55734 Alpha occ. eigenvalues -- -0.54875 -0.54320 -0.51931 -0.50985 -0.45704 Alpha occ. eigenvalues -- -0.45153 -0.44029 -0.42435 Alpha virt. eigenvalues -- -0.30353 -0.19803 -0.18770 -0.15209 -0.14630 Alpha virt. eigenvalues -- -0.11729 -0.10484 -0.09350 -0.09139 -0.08361 Alpha virt. eigenvalues -- -0.07959 -0.06787 -0.06369 -0.05964 -0.05332 Alpha virt. eigenvalues -- -0.05056 -0.04701 -0.03921 -0.03200 -0.02934 Alpha virt. eigenvalues -- -0.02600 -0.02124 -0.01871 -0.01434 -0.00620 Alpha virt. eigenvalues -- 0.00028 0.00648 0.01139 0.02001 0.02746 Alpha virt. eigenvalues -- 0.03091 0.03255 0.03802 0.04947 0.05132 Alpha virt. eigenvalues -- 0.05840 0.06056 0.06433 0.07149 0.07532 Alpha virt. eigenvalues -- 0.07853 0.08315 0.08708 0.09694 0.10152 Alpha virt. eigenvalues -- 0.10606 0.10716 0.11317 0.12237 0.12527 Alpha virt. eigenvalues -- 0.12911 0.13160 0.14054 0.14983 0.15680 Alpha virt. eigenvalues -- 0.16303 0.16474 0.16930 0.17392 0.17780 Alpha virt. eigenvalues -- 0.18668 0.19779 0.21395 0.22279 0.23303 Alpha virt. eigenvalues -- 0.23604 0.25047 0.26502 0.27266 0.28078 Alpha virt. eigenvalues -- 0.28669 0.30354 0.31582 0.31657 0.32214 Alpha virt. eigenvalues -- 0.32827 0.33428 0.34553 0.35430 0.36400 Alpha virt. eigenvalues -- 0.36659 0.38041 0.39085 0.39273 0.40074 Alpha virt. eigenvalues -- 0.40433 0.42396 0.43332 0.43870 0.45045 Alpha virt. eigenvalues -- 0.45998 0.47518 0.48037 0.49087 0.49566 Alpha virt. eigenvalues -- 0.49660 0.50072 0.51141 0.51896 0.52922 Alpha virt. eigenvalues -- 0.54022 0.55240 0.55329 0.56594 0.57579 Alpha virt. eigenvalues -- 0.58495 0.59293 0.60906 0.61475 0.62119 Alpha virt. eigenvalues -- 0.62803 0.63286 0.64206 0.64718 0.66361 Alpha virt. eigenvalues -- 0.67010 0.67362 0.69158 0.69924 0.71395 Alpha virt. eigenvalues -- 0.73140 0.73753 0.77092 0.81675 0.83296 Alpha virt. eigenvalues -- 0.84820 0.87062 0.87966 0.88537 0.91829 Alpha virt. eigenvalues -- 0.92544 0.95052 0.95389 0.96519 0.97211 Alpha virt. eigenvalues -- 0.97840 0.98664 1.00698 1.02038 1.03462 Alpha virt. eigenvalues -- 1.04216 1.05891 1.08456 1.09607 1.11079 Alpha virt. eigenvalues -- 1.12334 1.12722 1.14464 1.15769 1.16775 Alpha virt. eigenvalues -- 1.18566 1.19197 1.19911 1.23585 1.27516 Alpha virt. eigenvalues -- 1.30039 1.32373 1.32661 1.33801 1.35697 Alpha virt. eigenvalues -- 1.38206 1.39491 1.40268 1.42496 1.43812 Alpha virt. eigenvalues -- 1.45798 1.50243 1.51984 1.55540 1.56149 Alpha virt. eigenvalues -- 1.57816 1.63806 1.65456 1.66696 1.68135 Alpha virt. eigenvalues -- 1.71083 1.73201 1.73861 1.76295 1.76817 Alpha virt. eigenvalues -- 1.79533 1.80000 1.82362 1.83197 1.85401 Alpha virt. eigenvalues -- 1.86125 1.88436 1.91515 1.92213 1.95843 Alpha virt. eigenvalues -- 1.98209 2.02308 2.06720 2.07163 2.08177 Alpha virt. eigenvalues -- 2.09650 2.11646 2.13135 2.18207 2.20692 Alpha virt. eigenvalues -- 2.21195 2.25020 2.32150 2.35464 2.38595 Alpha virt. eigenvalues -- 2.40741 2.46223 2.48665 2.49612 2.50702 Alpha virt. eigenvalues -- 2.51237 2.53866 2.59212 2.59895 2.61112 Alpha virt. eigenvalues -- 2.64780 2.67480 2.67976 2.68152 2.69336 Alpha virt. eigenvalues -- 2.71795 2.72847 2.76145 2.77370 2.81310 Alpha virt. eigenvalues -- 2.88945 2.89584 2.93974 2.95592 2.99226 Alpha virt. eigenvalues -- 3.00566 3.02309 3.03552 3.07005 3.07937 Alpha virt. eigenvalues -- 3.08534 3.10886 3.15028 3.15459 3.17517 Alpha virt. eigenvalues -- 3.18444 3.21607 3.23389 3.24278 3.26676 Alpha virt. eigenvalues -- 3.28603 3.29314 3.30005 3.31095 3.33687 Alpha virt. eigenvalues -- 3.35061 3.36186 3.37789 3.39400 3.40438 Alpha virt. eigenvalues -- 3.41375 3.42857 3.45050 3.47170 3.48860 Alpha virt. eigenvalues -- 3.52615 3.55311 3.56159 3.57937 3.60618 Alpha virt. eigenvalues -- 3.61215 3.65407 3.65627 3.72596 3.73237 Alpha virt. eigenvalues -- 3.74551 3.76516 3.79359 3.80026 3.83810 Alpha virt. eigenvalues -- 3.92591 4.04752 4.11303 4.13765 4.22554 Alpha virt. eigenvalues -- 4.28208 4.39633 4.50759 4.60116 4.78179 Alpha virt. eigenvalues -- 4.81220 4.87084 4.92482 4.93435 4.96046 Alpha virt. eigenvalues -- 5.18552 5.27285 5.35576 5.53441 5.94619 Alpha virt. eigenvalues -- 6.07131 6.09101 6.15495 6.17784 6.22297 Alpha virt. eigenvalues -- 6.65620 6.74140 6.77220 6.89816 7.07910 Alpha virt. eigenvalues -- 7.14915 7.43015 7.46507 7.61024 23.51961 Alpha virt. eigenvalues -- 23.70311 23.76464 23.82056 23.86318 23.91581 Alpha virt. eigenvalues -- 23.93945 24.02501 35.50475 47.94155 49.86669 Alpha virt. eigenvalues -- 289.63183 289.66452 289.836621020.77904 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.735343 -0.097254 -0.103577 -0.190015 0.149467 -0.019112 2 C -0.097254 4.877450 0.336259 0.062777 -0.081121 -0.065721 3 N -0.103577 0.336259 6.672913 -0.170085 0.156420 0.061097 4 C -0.190015 0.062777 -0.170085 10.457596 -2.508324 0.575771 5 C 0.149467 -0.081121 0.156420 -2.508324 10.208636 -3.090430 6 C -0.019112 -0.065721 0.061097 0.575771 -3.090430 10.321087 7 C 0.009582 -0.000167 0.004996 -1.071806 1.101962 -0.838537 8 C -0.010425 0.019765 0.043307 1.107491 -1.440771 1.472090 9 C -0.034070 -0.099885 -0.100574 -2.272615 0.734206 -2.709444 10 Br -0.001749 0.002379 0.010439 -0.109675 -0.040248 0.083567 11 H -0.000926 0.006144 0.002365 -0.032862 0.044204 -0.012330 12 H 0.000101 -0.000064 -0.000735 0.002510 0.011532 0.005523 13 H -0.000020 -0.000175 0.000256 -0.002713 0.004251 -0.041881 14 H 0.000252 0.001756 -0.000405 0.030606 -0.079287 0.438199 15 H 0.003600 -0.000549 0.003326 -0.117652 0.523970 -0.054493 16 H 0.030507 -0.025623 0.365413 -0.124519 0.050840 -0.002647 17 O 0.041872 0.428989 0.009222 -0.378430 0.192992 0.157241 18 H 0.366798 -0.002979 0.008686 -0.013789 0.014862 0.000363 19 H 0.431403 -0.054369 0.002042 -0.001870 0.001608 0.000808 20 H 0.362081 -0.003304 0.010114 0.006427 -0.005280 0.001027 7 8 9 10 11 12 1 C 0.009582 -0.010425 -0.034070 -0.001749 -0.000926 0.000101 2 C -0.000167 0.019765 -0.099885 0.002379 0.006144 -0.000064 3 N 0.004996 0.043307 -0.100574 0.010439 0.002365 -0.000735 4 C -1.071806 1.107491 -2.272615 -0.109675 -0.032862 0.002510 5 C 1.101962 -1.440771 0.734206 -0.040248 0.044204 0.011532 6 C -0.838537 1.472090 -2.709444 0.083567 -0.012330 0.005523 7 C 5.733566 -0.327586 1.145733 -0.043687 0.010870 -0.024692 8 C -0.327586 6.195489 -1.395468 0.092559 -0.078879 0.404322 9 C 1.145733 -1.395468 10.773035 0.197378 0.398774 -0.041187 10 Br -0.043687 0.092559 0.197378 34.741142 -0.034740 -0.003632 11 H 0.010870 -0.078879 0.398774 -0.034740 0.504494 -0.004854 12 H -0.024692 0.404322 -0.041187 -0.003632 -0.004854 0.495364 13 H 0.426680 -0.049231 0.016144 -0.000637 -0.000234 -0.005298 14 H -0.061336 0.024261 -0.006613 -0.000411 0.000048 -0.000253 15 H 0.019865 -0.002805 -0.017299 -0.001133 -0.000212 0.000049 16 H 0.003910 -0.009052 0.016751 0.003659 0.005199 -0.000024 17 O 0.000123 0.008398 -0.096497 -0.001531 0.000010 -0.000006 18 H 0.000198 -0.000804 -0.007460 0.000645 0.000028 -0.000000 19 H -0.000051 0.000063 0.000044 -0.000017 0.000001 0.000000 20 H -0.000310 0.000570 -0.000333 -0.000472 -0.000011 -0.000000 13 14 15 16 17 18 1 C -0.000020 0.000252 0.003600 0.030507 0.041872 0.366798 2 C -0.000175 0.001756 -0.000549 -0.025623 0.428989 -0.002979 3 N 0.000256 -0.000405 0.003326 0.365413 0.009222 0.008686 4 C -0.002713 0.030606 -0.117652 -0.124519 -0.378430 -0.013789 5 C 0.004251 -0.079287 0.523970 0.050840 0.192992 0.014862 6 C -0.041881 0.438199 -0.054493 -0.002647 0.157241 0.000363 7 C 0.426680 -0.061336 0.019865 0.003910 0.000123 0.000198 8 C -0.049231 0.024261 -0.002805 -0.009052 0.008398 -0.000804 9 C 0.016144 -0.006613 -0.017299 0.016751 -0.096497 -0.007460 10 Br -0.000637 -0.000411 -0.001133 0.003659 -0.001531 0.000645 11 H -0.000234 0.000048 -0.000212 0.005199 0.000010 0.000028 12 H -0.005298 -0.000253 0.000049 -0.000024 -0.000006 -0.000000 13 H 0.512581 -0.003625 -0.000184 -0.000005 0.000008 -0.000000 14 H -0.003625 0.505100 -0.004647 0.000031 0.000168 -0.000000 15 H -0.000184 -0.004647 0.460341 -0.000218 0.001584 -0.000009 16 H -0.000005 0.000031 -0.000218 0.403599 0.004425 0.001844 17 O 0.000008 0.000168 0.001584 0.004425 7.974653 -0.001725 18 H -0.000000 -0.000000 -0.000009 0.001844 -0.001725 0.506310 19 H -0.000000 -0.000000 0.000047 -0.000351 0.005720 -0.016054 20 H -0.000000 -0.000000 -0.000006 -0.001154 -0.000663 -0.028761 19 20 1 C 0.431403 0.362081 2 C -0.054369 -0.003304 3 N 0.002042 0.010114 4 C -0.001870 0.006427 5 C 0.001608 -0.005280 6 C 0.000808 0.001027 7 C -0.000051 -0.000310 8 C 0.000063 0.000570 9 C 0.000044 -0.000333 10 Br -0.000017 -0.000472 11 H 0.000001 -0.000011 12 H 0.000000 -0.000000 13 H -0.000000 -0.000000 14 H -0.000000 -0.000000 15 H 0.000047 -0.000006 16 H -0.000351 -0.001154 17 O 0.005720 -0.000663 18 H -0.016054 -0.028761 19 H 0.458214 -0.016684 20 H -0.016684 0.502645 Mulliken charges: 1 1 C -0.673857 2 C 0.695693 3 N -0.311476 4 C 0.751179 5 C 0.050513 6 C -0.282179 7 C -0.089310 8 C -0.053294 9 C -0.500620 10 Br 0.106164 11 H 0.192910 12 H 0.161343 13 H 0.144083 14 H 0.156155 15 H 0.186426 16 H 0.277414 17 O -0.346552 18 H 0.171849 19 H 0.189445 20 H 0.174114 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.138448 2 C 0.695693 3 N -0.034062 4 C 0.751179 5 C 0.236938 6 C -0.126024 7 C 0.054773 8 C 0.108049 9 C -0.307711 10 Br 0.106164 17 O -0.346552 Electronic spatial extent (au): = 2553.2481 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4375 Y= 1.2659 Z= 3.2176 Tot= 3.4853 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.5703 YY= -55.9429 ZZ= -70.4199 XY= -14.3312 XZ= 2.8719 YZ= -3.1137 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.4074 YY= 3.0348 ZZ= -11.4422 XY= -14.3312 XZ= 2.8719 YZ= -3.1137 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.3622 YYY= -7.6604 ZZZ= -4.4467 XYY= -24.9936 XXY= -33.7910 XXZ= 19.7328 XZZ= -14.2889 YZZ= -19.2942 YYZ= -17.0784 XYZ= -4.0994 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1599.7506 YYYY= -792.1786 ZZZZ= -204.1817 XXXY= -85.3797 XXXZ= 43.2028 YYYX= 16.1817 YYYZ= -21.6551 ZZZX= 16.2418 ZZZY= 3.0140 XXYY= -412.5481 XXZZ= -343.1312 YYZZ= -186.1977 XXYZ= 15.7280 YYXZ= 18.9913 ZZXY= 22.1913 N-N= 8.591063378005D+02 E-N=-8.878146137172D+03 KE= 3.009684211207D+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 0.000595195 0.000730495 -0.000131073 2 6 -0.002935030 -0.001957231 0.001113685 3 7 0.019139607 -0.002786254 -0.002404285 4 6 -0.022549188 0.000707466 0.005914156 5 6 -0.004265933 0.002069677 0.008762069 6 6 0.001463358 0.000382632 -0.001089255 7 6 0.002872836 -0.000729009 -0.001106664 8 6 0.002070638 0.002825425 0.003305267 9 6 -0.002284763 -0.002360995 -0.007380285 10 35 0.000198828 -0.000996746 -0.001557013 11 1 0.001700764 0.001830855 0.001646868 12 1 -0.000020160 0.000007944 0.000004839 13 1 0.000811706 -0.000288354 -0.000027797 14 1 -0.000071768 -0.000149716 -0.000111782 15 1 0.006123591 -0.000569925 0.001793472 16 1 -0.000867216 0.000448893 -0.002078008 17 8 -0.001978060 0.000863921 -0.006714175 18 1 0.000078237 -0.000028398 0.000220399 19 1 -0.000015656 0.000080375 0.000162092 20 1 -0.000066988 -0.000081056 -0.000322513 ------------------------------------------------------------------- Cartesian Forces: Max 0.022549188 RMS 0.004562623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032804903 RMS 0.005425405 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 --- 0.00776 0.00875 0.01043 0.01066 0.01560 Eigenvalues --- 0.01765 0.01786 0.01923 0.02046 0.02172 Eigenvalues --- 0.02246 0.02383 0.02466 0.04696 0.07361 Eigenvalues --- 0.07516 0.07668 0.12036 0.13581 0.15946 Eigenvalues --- 0.15983 0.15988 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16681 0.21998 0.22023 Eigenvalues --- 0.22109 0.23566 0.24998 0.25000 0.25000 Eigenvalues --- 0.32192 0.32457 0.34043 0.34385 0.34399 Eigenvalues --- 0.35079 0.35213 0.35472 0.35579 0.35682 Eigenvalues --- 0.35805 0.38367 0.40289 0.43404 0.45248 Eigenvalues --- 0.48829 0.53915 0.56881 1.06204 RFO step: Lambda=-1.09593229D-02 EMin= 7.76002350D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.15088596 RMS(Int)= 0.00509874 Iteration 2 RMS(Cart)= 0.01307000 RMS(Int)= 0.00033570 Iteration 3 RMS(Cart)= 0.00006397 RMS(Int)= 0.00033504 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00033504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83315 0.00007 0.00000 0.00021 0.00021 2.83336 R2 2.06662 -0.00002 0.00000 -0.00005 -0.00005 2.06656 R3 2.05331 -0.00004 0.00000 -0.00010 -0.00010 2.05321 R4 2.06685 0.00002 0.00000 0.00004 0.00004 2.06689 R5 2.73834 0.00620 0.00000 0.01572 0.01572 2.75406 R6 2.26252 -0.00239 0.00000 -0.00223 -0.00223 2.26030 R7 2.53498 0.00593 0.00000 0.01023 0.01023 2.54521 R8 1.91689 0.00069 0.00000 0.00148 0.00148 1.91837 R9 2.65440 0.00479 0.00000 0.01109 0.01108 2.66547 R10 2.82359 0.00113 0.00000 0.00338 0.00341 2.82700 R11 2.59585 0.00200 0.00000 0.00438 0.00439 2.60024 R12 2.04745 -0.00640 0.00000 -0.01744 -0.01744 2.03000 R13 2.69653 0.00261 0.00000 0.00605 0.00606 2.70259 R14 2.04915 -0.00004 0.00000 -0.00012 -0.00012 2.04903 R15 2.54788 -0.00369 0.00000 -0.00703 -0.00705 2.54084 R16 2.04388 0.00011 0.00000 0.00030 0.00030 2.04417 R17 2.79132 0.00087 0.00000 0.00173 0.00169 2.79301 R18 2.04582 -0.00002 0.00000 -0.00005 -0.00005 2.04577 R19 3.80976 0.00126 0.00000 0.00856 0.00856 3.81832 R20 2.05547 0.00092 0.00000 0.00254 0.00254 2.05801 A1 1.93517 -0.00039 0.00000 -0.00240 -0.00240 1.93277 A2 1.89820 -0.00027 0.00000 -0.00168 -0.00168 1.89652 A3 1.92591 0.00061 0.00000 0.00380 0.00380 1.92971 A4 1.90847 0.00023 0.00000 0.00086 0.00085 1.90932 A5 1.88492 -0.00006 0.00000 -0.00013 -0.00013 1.88479 A6 1.91105 -0.00011 0.00000 -0.00043 -0.00043 1.91062 A7 1.97444 -0.00581 0.00000 -0.02218 -0.02228 1.95217 A8 2.20430 -0.00454 0.00000 -0.01731 -0.01741 2.18689 A9 2.10438 0.01035 0.00000 0.03975 0.03964 2.14403 A10 2.25019 0.01590 0.00000 0.06912 0.06905 2.31924 A11 2.00765 -0.00991 0.00000 -0.04547 -0.04555 1.96210 A12 2.01880 -0.00584 0.00000 -0.02149 -0.02155 1.99725 A13 2.08541 0.03280 0.00000 0.12524 0.12513 2.21054 A14 2.12304 -0.03029 0.00000 -0.11653 -0.11658 2.00646 A15 2.07473 -0.00251 0.00000 -0.00861 -0.00865 2.06608 A16 2.09707 -0.00256 0.00000 -0.00843 -0.00849 2.08857 A17 2.08902 0.00142 0.00000 0.00520 0.00522 2.09424 A18 2.09626 0.00115 0.00000 0.00368 0.00365 2.09991 A19 2.14780 0.00256 0.00000 0.01204 0.01202 2.15982 A20 2.06619 -0.00142 0.00000 -0.00679 -0.00679 2.05940 A21 2.06910 -0.00114 0.00000 -0.00517 -0.00517 2.06393 A22 2.08148 0.00016 0.00000 -0.00068 -0.00070 2.08078 A23 2.08682 0.00076 0.00000 0.00531 0.00531 2.09213 A24 2.11477 -0.00092 0.00000 -0.00454 -0.00454 2.11023 A25 2.12469 -0.00171 0.00000 -0.00959 -0.00965 2.11504 A26 2.12779 0.00084 0.00000 0.00479 0.00481 2.13261 A27 2.03029 0.00086 0.00000 0.00479 0.00483 2.03512 A28 2.02965 0.00405 0.00000 0.01757 0.01758 2.04723 A29 1.83917 -0.00176 0.00000 -0.00212 -0.00225 1.83692 A30 1.95728 0.00005 0.00000 0.00150 0.00139 1.95867 A31 1.82087 0.00119 0.00000 0.01410 0.01361 1.83448 A32 1.99063 -0.00397 0.00000 -0.02838 -0.02801 1.96262 A33 1.79646 0.00024 0.00000 -0.00129 -0.00119 1.79527 D1 1.03426 0.00035 0.00000 0.01420 0.01401 1.04828 D2 -2.09586 -0.00021 0.00000 -0.01243 -0.01224 -2.10810 D3 3.13328 0.00022 0.00000 0.01271 0.01252 -3.13738 D4 0.00316 -0.00034 0.00000 -0.01392 -0.01373 -0.01058 D5 -1.05338 0.00028 0.00000 0.01344 0.01325 -1.04013 D6 2.09969 -0.00028 0.00000 -0.01319 -0.01301 2.08668 D7 -3.12368 -0.00043 0.00000 -0.01446 -0.01467 -3.13835 D8 -0.11147 0.00030 0.00000 0.00394 0.00358 -0.10789 D9 0.00718 -0.00000 0.00000 0.01007 0.01043 0.01761 D10 3.01938 0.00073 0.00000 0.02848 0.02868 3.04806 D11 -0.12444 -0.00020 0.00000 -0.00437 -0.00442 -0.12886 D12 3.01151 0.00054 0.00000 0.01723 0.01743 3.02894 D13 -3.13596 -0.00069 0.00000 -0.02145 -0.02165 3.12558 D14 -0.00000 0.00005 0.00000 0.00015 0.00020 0.00020 D15 -3.02669 0.00038 0.00000 0.00207 0.00361 -3.02308 D16 0.07083 0.00049 0.00000 0.01382 0.01507 0.08590 D17 0.12038 -0.00024 0.00000 -0.01856 -0.01857 0.10181 D18 -3.06528 -0.00013 0.00000 -0.00681 -0.00712 -3.07240 D19 2.98262 -0.00111 0.00000 -0.00641 -0.00503 2.97759 D20 -1.29397 0.00134 0.00000 0.01897 0.02000 -1.27398 D21 0.64772 0.00068 0.00000 0.01699 0.01801 0.66573 D22 -0.16458 -0.00026 0.00000 0.01548 0.01536 -0.14922 D23 1.84202 0.00219 0.00000 0.04086 0.04038 1.88239 D24 -2.49948 0.00153 0.00000 0.03888 0.03839 -2.46108 D25 -0.01090 -0.00005 0.00000 0.00439 0.00471 -0.00619 D26 3.11548 0.00014 0.00000 0.01059 0.01061 3.12609 D27 -3.10824 -0.00017 0.00000 -0.00744 -0.00682 -3.11505 D28 0.01815 0.00003 0.00000 -0.00124 -0.00092 0.01722 D29 -0.05124 0.00010 0.00000 0.01034 0.01023 -0.04101 D30 3.10621 0.00018 0.00000 0.00419 0.00403 3.11024 D31 3.10558 -0.00009 0.00000 0.00415 0.00434 3.10992 D32 -0.02015 -0.00001 0.00000 -0.00200 -0.00187 -0.02202 D33 -0.00283 -0.00016 0.00000 -0.01093 -0.01107 -0.01389 D34 -3.11249 0.00006 0.00000 -0.01079 -0.01071 -3.12320 D35 3.12264 -0.00023 0.00000 -0.00458 -0.00470 3.11794 D36 0.01298 -0.00001 0.00000 -0.00444 -0.00435 0.00863 D37 0.10736 0.00043 0.00000 -0.00102 -0.00075 0.10660 D38 -1.90952 -0.00030 0.00000 -0.01698 -0.01682 -1.92634 D39 2.42718 0.00052 0.00000 -0.01086 -0.01049 2.41669 D40 -3.06447 0.00023 0.00000 -0.00114 -0.00107 -3.06555 D41 1.20184 -0.00051 0.00000 -0.01710 -0.01714 1.18469 D42 -0.74465 0.00031 0.00000 -0.01097 -0.01081 -0.75546 Item Value Threshold Converged? Maximum Force 0.032805 0.000450 NO RMS Force 0.005425 0.000300 NO Maximum Displacement 0.506023 0.001800 NO RMS Displacement 0.158133 0.001200 NO Predicted change in Energy=-5.760678D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137442 -0.016770 -0.066725 2 6 0 -0.054567 -0.020422 1.420277 3 7 0 1.217501 -0.016298 2.131478 4 6 0 1.535911 -0.020617 3.440158 5 6 0 0.643756 0.114418 4.524297 6 6 0 1.138478 0.230608 5.803004 7 6 0 2.533053 0.216561 6.119690 8 6 0 3.428377 0.035520 5.133059 9 6 0 2.995483 -0.165882 3.734303 10 35 0 3.431498 -2.094994 3.320658 11 1 0 3.615070 0.380267 3.024469 12 1 0 4.493976 -0.000112 5.320662 13 1 0 2.853948 0.341868 7.145099 14 1 0 0.428978 0.347776 6.614540 15 1 0 -0.414839 0.156342 4.346557 16 1 0 2.011155 -0.112745 1.505895 17 8 0 -1.111173 -0.011604 1.980773 18 1 0 0.697045 -0.900009 -0.387108 19 1 0 -0.838939 -0.015735 -0.543361 20 1 0 0.696853 0.869459 -0.379697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499351 0.000000 3 N 2.449208 1.457388 0.000000 4 C 3.775441 2.570902 1.346866 0.000000 5 C 4.620719 3.184459 2.464113 1.410508 0.000000 6 C 5.959613 4.549140 3.680668 2.409172 1.375988 7 C 6.638157 5.369956 4.206036 2.868875 2.474906 8 C 6.153921 5.091049 3.728291 2.539782 2.851479 9 C 4.757987 3.831276 2.398467 1.495986 2.496653 10 Br 5.161800 4.479726 3.261428 2.812573 3.755230 11 H 4.669798 4.024950 2.589022 2.157871 3.338992 12 H 6.928463 5.991883 4.572357 3.505263 3.933384 13 H 7.714819 6.431509 5.286080 3.949077 3.435883 14 H 6.697551 5.229700 4.566417 3.381970 2.114167 15 H 4.451072 2.953669 2.756976 2.158310 1.074231 16 H 2.448090 2.069555 1.015156 1.993920 3.321465 17 O 2.398190 1.196098 2.333550 3.022737 3.092761 18 H 1.093578 2.145981 2.719392 4.015593 5.015356 19 H 1.086509 2.114505 3.373975 4.637710 5.281711 20 H 1.093752 2.143928 2.713234 4.010928 4.962062 6 7 8 9 10 6 C 0.000000 7 C 1.430149 0.000000 8 C 2.393851 1.344553 0.000000 9 C 2.808059 2.459711 1.477999 0.000000 10 Br 4.102244 3.739662 2.797123 2.020565 0.000000 11 H 3.725072 3.282980 2.144728 1.089051 2.499669 12 H 3.397831 2.128524 1.082574 2.188492 3.085029 13 H 2.180926 1.081729 2.114739 3.451286 4.571456 14 H 1.084302 2.165462 3.359864 3.891858 5.082510 15 H 2.130621 3.440595 3.924728 3.479796 4.573324 16 H 4.398250 4.654882 3.897027 2.436704 3.039745 17 O 4.441739 5.519337 5.526902 4.468029 5.174134 18 H 6.307983 6.852451 6.229578 4.775750 4.759491 19 H 6.651857 7.471314 7.101715 5.746628 6.122956 20 H 6.231289 6.785274 6.208636 4.825000 5.473472 11 12 13 14 15 11 H 0.000000 12 H 2.487904 0.000000 13 H 4.190509 2.476936 0.000000 14 H 4.800089 4.280112 2.482340 0.000000 15 H 4.247144 5.006978 4.307114 2.427431 0.000000 16 H 2.263111 4.552970 5.719929 5.367832 3.745292 17 O 4.855949 6.524775 6.520536 4.896225 2.471846 18 H 4.668280 6.914127 7.932757 7.117015 4.975917 19 H 5.720527 7.926348 8.536844 7.278413 4.911290 20 H 4.510394 6.904230 7.845634 7.018780 4.907329 16 17 18 19 20 16 H 0.000000 17 O 3.159853 0.000000 18 H 2.435186 3.108983 0.000000 19 H 3.511680 2.538775 1.779213 0.000000 20 H 2.499514 3.101137 1.769483 1.780172 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 3.716113 -1.004112 0.494805 2 6 0 2.818722 0.078959 -0.024523 3 7 0 1.451513 -0.072026 0.457062 4 6 0 0.325844 0.640303 0.258307 5 6 0 0.219433 1.877778 -0.410172 6 6 0 -0.980785 2.550697 -0.410442 7 6 0 -2.163343 2.066373 0.231673 8 6 0 -2.136556 0.866531 0.837877 9 6 0 -0.914337 0.035472 0.836324 10 35 0 -1.346776 -1.534869 -0.359380 11 1 0 -0.731466 -0.437010 1.800352 12 1 0 -3.007929 0.446299 1.323757 13 1 0 -3.066622 2.661357 0.216833 14 1 0 -1.028250 3.506561 -0.920130 15 1 0 1.080524 2.304650 -0.890043 16 1 0 1.316861 -0.933909 0.976262 17 8 0 3.160490 0.978047 -0.735498 18 1 0 3.360853 -1.987779 0.175272 19 1 0 4.718519 -0.839745 0.109227 20 1 0 3.739598 -0.992215 1.588239 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0493528 0.5884549 0.4118296 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 856.5171053320 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= 1.89D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147296/Gau-2842334.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999175 -0.000612 0.004504 -0.040360 Ang= -4.66 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) = -3014.25061969 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001177360 -0.000589595 -0.001220763 2 6 -0.006692022 0.002163747 0.000283029 3 7 0.002930466 -0.000942620 0.006105014 4 6 -0.006713401 0.001458072 -0.002741466 5 6 0.001365296 -0.000423323 -0.006667575 6 6 0.000196311 -0.000386619 -0.001526762 7 6 -0.000482906 0.000097983 -0.000074410 8 6 0.002162913 -0.000133051 -0.000526489 9 6 0.002816941 -0.002460783 0.000116198 10 35 0.000739248 0.000193482 0.000432996 11 1 0.000139027 0.001042996 0.000864563 12 1 -0.000031366 0.000000629 0.000140034 13 1 -0.000518855 0.000088681 0.000111104 14 1 -0.000284350 0.000139930 -0.000182512 15 1 -0.004198020 0.000019191 -0.002382656 16 1 -0.000568620 -0.000018402 0.000182282 17 8 0.007930328 -0.000127470 0.007639755 18 1 0.000005349 -0.000116414 -0.000421596 19 1 0.000121490 -0.000021263 0.000067274 20 1 -0.000095189 0.000014831 -0.000198020 ------------------------------------------------------------------- Cartesian Forces: Max 0.007930328 RMS 0.002485731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022247480 RMS 0.004471118 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 1 2 DE= -6.00D-04 DEPred=-5.76D-03 R= 1.04D-01 Trust test= 1.04D-01 RLast= 2.26D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00776 0.00883 0.01042 0.01060 0.01615 Eigenvalues --- 0.01782 0.01783 0.01923 0.02046 0.02169 Eigenvalues --- 0.02245 0.02382 0.02467 0.04666 0.07358 Eigenvalues --- 0.07500 0.07521 0.12003 0.13576 0.15894 Eigenvalues --- 0.15988 0.15991 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16996 0.21077 0.22004 Eigenvalues --- 0.22398 0.23485 0.24372 0.25000 0.32018 Eigenvalues --- 0.32428 0.34052 0.34385 0.34398 0.35075 Eigenvalues --- 0.35123 0.35214 0.35472 0.35682 0.35805 Eigenvalues --- 0.37584 0.39905 0.41253 0.45237 0.47319 Eigenvalues --- 0.48879 0.53919 0.62159 1.06205 RFO step: Lambda=-1.07053219D-03 EMin= 7.76002939D-03 Quartic linear search produced a step of -0.50333. Iteration 1 RMS(Cart)= 0.07903726 RMS(Int)= 0.00201649 Iteration 2 RMS(Cart)= 0.00399639 RMS(Int)= 0.00038126 Iteration 3 RMS(Cart)= 0.00000483 RMS(Int)= 0.00038124 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83336 0.00191 -0.00011 0.00302 0.00291 2.83628 R2 2.06656 0.00022 0.00003 0.00029 0.00032 2.06688 R3 2.05321 -0.00014 0.00005 -0.00025 -0.00019 2.05301 R4 2.06689 0.00002 -0.00002 0.00005 0.00003 2.06692 R5 2.75406 -0.00514 -0.00791 0.00101 -0.00690 2.74716 R6 2.26030 -0.00343 0.00112 -0.00281 -0.00169 2.25861 R7 2.54521 -0.01322 -0.00515 -0.00626 -0.01141 2.53380 R8 1.91837 -0.00055 -0.00074 0.00013 -0.00061 1.91775 R9 2.66547 -0.00764 -0.00558 -0.00341 -0.00900 2.65648 R10 2.82700 0.00387 -0.00172 0.00718 0.00540 2.83241 R11 2.60024 -0.00163 -0.00221 0.00038 -0.00178 2.59846 R12 2.03000 0.00453 0.00878 -0.00206 0.00672 2.03672 R13 2.70259 0.00112 -0.00305 0.00455 0.00155 2.70414 R14 2.04903 0.00006 0.00006 0.00004 0.00009 2.04913 R15 2.54084 0.00191 0.00355 -0.00152 0.00204 2.54288 R16 2.04417 -0.00004 -0.00015 0.00009 -0.00006 2.04411 R17 2.79301 0.00011 -0.00085 0.00131 0.00042 2.79343 R18 2.04577 -0.00001 0.00003 -0.00003 -0.00001 2.04576 R19 3.81832 -0.00011 -0.00431 0.00239 -0.00192 3.81640 R20 2.05801 0.00004 -0.00128 0.00127 -0.00001 2.05800 A1 1.93277 0.00053 0.00121 0.00100 0.00221 1.93498 A2 1.89652 -0.00020 0.00085 -0.00142 -0.00057 1.89594 A3 1.92971 0.00022 -0.00191 0.00204 0.00012 1.92984 A4 1.90932 -0.00022 -0.00043 -0.00032 -0.00075 1.90857 A5 1.88479 -0.00021 0.00006 -0.00030 -0.00024 1.88456 A6 1.91062 -0.00013 0.00022 -0.00102 -0.00081 1.90981 A7 1.95217 0.00653 0.01121 0.00355 0.01316 1.96532 A8 2.18689 0.00857 0.00876 0.00972 0.01676 2.20365 A9 2.14403 -0.01509 -0.01995 -0.01204 -0.03351 2.11052 A10 2.31924 -0.02225 -0.03476 -0.02136 -0.05620 2.26304 A11 1.96210 0.01093 0.02292 0.00519 0.02804 1.99014 A12 1.99725 0.01122 0.01085 0.01467 0.02543 2.02268 A13 2.21054 -0.01689 -0.06298 0.02259 -0.04043 2.17011 A14 2.00646 0.01220 0.05868 -0.02613 0.03250 2.03896 A15 2.06608 0.00469 0.00435 0.00392 0.00782 2.07389 A16 2.08857 -0.00157 0.00428 -0.00968 -0.00562 2.08295 A17 2.09424 -0.00090 -0.00263 -0.00031 -0.00293 2.09130 A18 2.09991 0.00247 -0.00184 0.00948 0.00763 2.10754 A19 2.15982 0.00033 -0.00605 0.00487 -0.00129 2.15852 A20 2.05940 -0.00050 0.00342 -0.00383 -0.00041 2.05899 A21 2.06393 0.00017 0.00260 -0.00115 0.00145 2.06538 A22 2.08078 0.00110 0.00035 0.00281 0.00307 2.08385 A23 2.09213 -0.00109 -0.00267 -0.00132 -0.00395 2.08818 A24 2.11023 -0.00000 0.00228 -0.00154 0.00078 2.11101 A25 2.11504 -0.00158 0.00486 -0.00694 -0.00226 2.11278 A26 2.13261 0.00066 -0.00242 0.00295 0.00062 2.13323 A27 2.03512 0.00092 -0.00243 0.00386 0.00151 2.03663 A28 2.04723 -0.00297 -0.00885 -0.00078 -0.00986 2.03737 A29 1.83692 0.00200 0.00113 0.00204 0.00321 1.84013 A30 1.95867 0.00143 -0.00070 0.00474 0.00418 1.96285 A31 1.83448 -0.00017 -0.00685 0.00037 -0.00637 1.82811 A32 1.96262 0.00020 0.01410 -0.00805 0.00611 1.96873 A33 1.79527 -0.00006 0.00060 0.00278 0.00332 1.79859 D1 1.04828 -0.00004 -0.00705 -0.04654 -0.05414 0.99414 D2 -2.10810 0.00022 0.00616 0.04613 0.05284 -2.05526 D3 -3.13738 -0.00011 -0.00630 -0.04723 -0.05407 3.09173 D4 -0.01058 0.00015 0.00691 0.04545 0.05290 0.04233 D5 -1.04013 -0.00027 -0.00667 -0.04814 -0.05535 -1.09548 D6 2.08668 -0.00000 0.00655 0.04454 0.05163 2.13831 D7 -3.13835 0.00053 0.00738 0.05029 0.05670 -3.08165 D8 -0.10789 0.00057 -0.00180 0.03356 0.03086 -0.07703 D9 0.01761 0.00005 -0.00525 -0.03995 -0.04430 -0.02670 D10 3.04806 0.00009 -0.01444 -0.05668 -0.07014 2.97792 D11 -0.12886 0.00094 0.00222 0.02303 0.02517 -0.10369 D12 3.02894 0.00069 -0.00877 -0.00538 -0.01413 3.01481 D13 3.12558 0.00097 0.01090 0.04053 0.05141 -3.10620 D14 0.00020 0.00072 -0.00010 0.01212 0.01211 0.01230 D15 -3.02308 -0.00028 -0.00182 0.00642 0.00458 -3.01849 D16 0.08590 -0.00015 -0.00758 -0.01155 -0.01905 0.06684 D17 0.10181 0.00003 0.00935 0.03545 0.04481 0.14662 D18 -3.07240 0.00017 0.00358 0.01749 0.02117 -3.05123 D19 2.97759 -0.00023 0.00253 -0.02291 -0.02029 2.95730 D20 -1.27398 -0.00069 -0.01006 -0.02143 -0.03148 -1.30546 D21 0.66573 0.00097 -0.00906 -0.01493 -0.02393 0.64180 D22 -0.14922 -0.00024 -0.00773 -0.04903 -0.05683 -0.20605 D23 1.88239 -0.00070 -0.02032 -0.04755 -0.06803 1.81437 D24 -2.46108 0.00096 -0.01932 -0.04105 -0.06047 -2.52155 D25 -0.00619 0.00022 -0.00237 -0.00182 -0.00413 -0.01032 D26 3.12609 -0.00000 -0.00534 -0.01583 -0.02116 3.10493 D27 -3.11505 0.00015 0.00343 0.01639 0.01994 -3.09512 D28 0.01722 -0.00007 0.00046 0.00238 0.00291 0.02013 D29 -0.04101 0.00004 -0.00515 -0.01882 -0.02395 -0.06497 D30 3.11024 -0.00030 -0.00203 -0.01351 -0.01563 3.09461 D31 3.10992 0.00027 -0.00218 -0.00476 -0.00686 3.10306 D32 -0.02202 -0.00008 0.00094 0.00054 0.00147 -0.02055 D33 -0.01389 -0.00040 0.00557 0.00330 0.00873 -0.00516 D34 -3.12320 -0.00057 0.00539 0.00803 0.01327 -3.10993 D35 3.11794 -0.00006 0.00237 -0.00206 0.00026 3.11820 D36 0.00863 -0.00023 0.00219 0.00267 0.00481 0.01343 D37 0.10660 0.00000 0.00038 0.02903 0.02924 0.13585 D38 -1.92634 -0.00073 0.00847 0.02664 0.03511 -1.89123 D39 2.41669 -0.00066 0.00528 0.02680 0.03199 2.44868 D40 -3.06555 0.00016 0.00054 0.02455 0.02493 -3.04062 D41 1.18469 -0.00057 0.00863 0.02216 0.03079 1.21549 D42 -0.75546 -0.00050 0.00544 0.02231 0.02768 -0.72778 Item Value Threshold Converged? Maximum Force 0.022247 0.000450 NO RMS Force 0.004471 0.000300 NO Maximum Displacement 0.242664 0.001800 NO RMS Displacement 0.079925 0.001200 NO Predicted change in Energy=-1.399545D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074074 -0.012528 -0.037280 2 6 0 -0.016702 0.040753 1.459918 3 7 0 1.288615 0.027291 2.099692 4 6 0 1.602684 0.001178 3.402956 5 6 0 0.666082 0.101100 4.446467 6 6 0 1.110866 0.209599 5.743056 7 6 0 2.494116 0.215688 6.109475 8 6 0 3.429843 0.035101 5.159458 9 6 0 3.050935 -0.175619 3.746249 10 35 0 3.453646 -2.122460 3.390979 11 1 0 3.709674 0.342648 3.050919 12 1 0 4.487209 0.002672 5.389416 13 1 0 2.772346 0.348305 7.146331 14 1 0 0.370184 0.320284 6.527247 15 1 0 -0.386652 0.144371 4.219514 16 1 0 2.063748 -0.086899 1.454701 17 8 0 -1.019390 0.001017 2.109185 18 1 0 0.630569 -0.896124 -0.362632 19 1 0 -0.932265 -0.050602 -0.444847 20 1 0 0.589424 0.871854 -0.422777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500893 0.000000 3 N 2.458321 1.453734 0.000000 4 C 3.764580 2.529698 1.340828 0.000000 5 C 4.524088 3.064198 2.429064 1.405747 0.000000 6 C 5.876782 4.432289 3.652251 2.400290 1.375045 7 C 6.609938 5.287077 4.191311 2.857605 2.473951 8 C 6.186237 5.056213 3.734580 2.534750 2.855011 9 C 4.816989 3.832039 2.420350 1.498845 2.500881 10 Br 5.256070 4.522366 3.313036 2.817097 3.718707 11 H 4.783378 4.063041 2.620269 2.163316 3.356986 12 H 6.994643 5.977259 4.588453 3.502358 3.936986 13 H 7.682131 6.341030 5.270016 3.937190 3.433180 14 H 6.579624 5.089758 4.531291 3.373734 2.113111 15 H 4.284528 2.786211 2.704417 2.155163 1.077788 16 H 2.488039 2.084369 1.014832 2.004005 3.307489 17 O 2.408975 1.195203 2.308174 2.923887 2.883352 18 H 1.093747 2.149043 2.710859 3.991217 4.911532 19 H 1.086407 2.115357 3.378322 4.608063 5.148076 20 H 1.093766 2.145381 2.750455 4.052284 4.930464 6 7 8 9 10 6 C 0.000000 7 C 1.430971 0.000000 8 C 2.397642 1.345633 0.000000 9 C 2.810605 2.459270 1.478220 0.000000 10 Br 4.057016 3.711853 2.789830 2.019550 0.000000 11 H 3.744210 3.293701 2.149146 1.089046 2.501589 12 H 3.401113 2.129855 1.082570 2.189674 3.094865 13 H 2.179205 1.081698 2.116143 3.451473 4.546594 14 H 1.084351 2.167155 3.363583 3.894393 5.030995 15 H 2.137287 3.446137 3.932056 3.484735 4.535733 16 H 4.402941 4.684410 3.950484 2.496718 3.134406 17 O 4.217406 5.328519 5.394534 4.390754 5.114704 18 H 6.223563 6.826207 6.260718 4.822883 4.854200 19 H 6.521675 7.400685 7.102364 5.783321 6.184042 20 H 6.223181 6.835841 6.318978 4.953485 5.631555 11 12 13 14 15 11 H 0.000000 12 H 2.487713 0.000000 13 H 4.201311 2.479308 0.000000 14 H 4.820534 4.283157 2.480814 0.000000 15 H 4.264365 5.014307 4.311277 2.435030 0.000000 16 H 2.332701 4.622032 5.752058 5.363271 3.701640 17 O 4.834006 6.409567 6.314325 4.642425 2.207803 18 H 4.761068 6.983378 7.906980 7.001277 4.807643 19 H 5.824314 7.963177 8.456315 7.102396 4.700211 20 H 4.699211 7.051936 7.894976 6.975323 4.799253 16 17 18 19 20 16 H 0.000000 17 O 3.153065 0.000000 18 H 2.451845 3.104369 0.000000 19 H 3.547633 2.556040 1.778797 0.000000 20 H 2.572501 3.123695 1.769479 1.779593 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 3.746364 -1.064388 0.426795 2 6 0 2.812624 0.031826 0.003563 3 7 0 1.467314 -0.147998 0.524281 4 6 0 0.362810 0.581955 0.312013 5 6 0 0.336368 1.789184 -0.407726 6 6 0 -0.822271 2.528934 -0.440481 7 6 0 -2.032823 2.136706 0.214042 8 6 0 -2.088336 0.948627 0.843417 9 6 0 -0.921692 0.041061 0.863399 10 35 0 -1.433557 -1.480984 -0.361328 11 1 0 -0.786863 -0.451821 1.825121 12 1 0 -2.988838 0.593737 1.328296 13 1 0 -2.894253 2.790150 0.182090 14 1 0 -0.807845 3.473311 -0.973173 15 1 0 1.234231 2.150041 -0.882333 16 1 0 1.334114 -1.015234 1.034226 17 8 0 3.064457 0.922044 -0.753142 18 1 0 3.364068 -2.042019 0.119598 19 1 0 4.714037 -0.894313 -0.036849 20 1 0 3.860714 -1.073227 1.514532 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0737602 0.5865495 0.4159269 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 858.9521058108 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= 1.84D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147296/Gau-2842334.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999853 0.000336 -0.002996 0.016881 Ang= 1.97 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) = -3014.25248987 A.U. after 12 cycles NFock= 12 Conv=0.92D-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 -0.000003837 0.004219746 -0.000125314 2 6 -0.001316100 -0.012046451 0.000004454 3 7 0.005242483 0.001278895 0.001216884 4 6 -0.005806935 -0.003031299 -0.000587203 5 6 -0.000455304 0.002649459 -0.000071432 6 6 0.000652101 0.001334105 -0.000889542 7 6 -0.000119058 -0.000521862 -0.000016799 8 6 0.001040829 0.000503413 0.000418319 9 6 0.000559927 -0.000711499 -0.001436681 10 35 0.000230981 0.000220164 -0.000670085 11 1 -0.000100977 0.000902028 0.000879399 12 1 -0.000078655 -0.000080941 0.000129299 13 1 -0.000151482 -0.000052622 0.000069456 14 1 0.000000134 -0.000569075 0.000138304 15 1 -0.000145800 -0.000440709 -0.000491280 16 1 -0.000026636 0.001279739 0.000042510 17 8 0.000651767 0.005106652 0.001276044 18 1 -0.000062212 -0.000074341 0.000801939 19 1 -0.000081489 0.000152765 -0.000073089 20 1 -0.000029739 -0.000118167 -0.000615182 ------------------------------------------------------------------- Cartesian Forces: Max 0.012046451 RMS 0.002188211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005079427 RMS 0.001094183 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 1 2 3 DE= -1.87D-03 DEPred=-1.40D-03 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.55D-01 DXNew= 5.0454D-01 7.6645D-01 Trust test= 1.34D+00 RLast= 2.55D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00776 0.00915 0.01042 0.01502 0.01665 Eigenvalues --- 0.01784 0.01870 0.01951 0.02119 0.02200 Eigenvalues --- 0.02260 0.02394 0.02509 0.04702 0.07344 Eigenvalues --- 0.07526 0.07591 0.11949 0.13580 0.15557 Eigenvalues --- 0.15951 0.15983 0.15995 0.15997 0.15999 Eigenvalues --- 0.16000 0.16093 0.16858 0.18307 0.21998 Eigenvalues --- 0.22173 0.23410 0.24312 0.24990 0.31500 Eigenvalues --- 0.32289 0.32963 0.34048 0.34386 0.34409 Eigenvalues --- 0.35083 0.35214 0.35472 0.35682 0.35805 Eigenvalues --- 0.36037 0.38990 0.40316 0.44501 0.45253 Eigenvalues --- 0.48833 0.53895 0.57500 1.06205 RFO step: Lambda=-2.28294108D-03 EMin= 7.75908876D-03 Quartic linear search produced a step of -0.13450. Iteration 1 RMS(Cart)= 0.05542409 RMS(Int)= 0.00270603 Iteration 2 RMS(Cart)= 0.00379080 RMS(Int)= 0.00097887 Iteration 3 RMS(Cart)= 0.00000946 RMS(Int)= 0.00097885 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00097885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83628 -0.00015 -0.00039 0.00257 0.00218 2.83846 R2 2.06688 -0.00021 -0.00004 -0.00016 -0.00021 2.06668 R3 2.05301 0.00010 0.00003 -0.00001 0.00001 2.05302 R4 2.06692 0.00011 -0.00000 0.00027 0.00027 2.06719 R5 2.74716 0.00017 0.00093 -0.00147 -0.00054 2.74662 R6 2.25861 -0.00002 0.00023 -0.00233 -0.00210 2.25650 R7 2.53380 -0.00349 0.00153 -0.01263 -0.01109 2.52271 R8 1.91775 -0.00019 0.00008 -0.00046 -0.00037 1.91738 R9 2.65648 -0.00083 0.00121 -0.00658 -0.00537 2.65111 R10 2.83241 0.00078 -0.00073 0.00854 0.00782 2.84023 R11 2.59846 -0.00019 0.00024 -0.00083 -0.00060 2.59786 R12 2.03672 0.00023 -0.00090 0.00153 0.00063 2.03735 R13 2.70414 0.00029 -0.00021 0.00358 0.00336 2.70751 R14 2.04913 0.00004 -0.00001 0.00014 0.00013 2.04926 R15 2.54288 0.00024 -0.00027 0.00005 -0.00023 2.54265 R16 2.04411 0.00002 0.00001 0.00008 0.00009 2.04420 R17 2.79343 0.00054 -0.00006 0.00233 0.00228 2.79571 R18 2.04576 -0.00005 0.00000 -0.00012 -0.00012 2.04564 R19 3.81640 -0.00005 0.00026 0.00096 0.00122 3.81761 R20 2.05800 -0.00019 0.00000 0.00038 0.00038 2.05838 A1 1.93498 -0.00137 -0.00030 -0.00558 -0.00587 1.92910 A2 1.89594 0.00008 0.00008 -0.00079 -0.00072 1.89522 A3 1.92984 0.00116 -0.00002 0.00740 0.00738 1.93722 A4 1.90857 0.00038 0.00010 0.00020 0.00029 1.90886 A5 1.88456 0.00011 0.00003 0.00025 0.00029 1.88485 A6 1.90981 -0.00035 0.00011 -0.00149 -0.00139 1.90842 A7 1.96532 0.00136 -0.00177 0.01524 0.00837 1.97369 A8 2.20365 0.00123 -0.00225 0.01991 0.01236 2.21601 A9 2.11052 -0.00229 0.00451 -0.02086 -0.02132 2.08920 A10 2.26304 -0.00508 0.00756 -0.04826 -0.04072 2.22232 A11 1.99014 0.00259 -0.00377 0.02203 0.01824 2.00838 A12 2.02268 0.00254 -0.00342 0.02789 0.02445 2.04713 A13 2.17011 0.00026 0.00544 0.00153 0.00694 2.17705 A14 2.03896 -0.00133 -0.00437 -0.01131 -0.01571 2.02325 A15 2.07389 0.00109 -0.00105 0.00997 0.00897 2.08286 A16 2.08295 -0.00090 0.00076 -0.00985 -0.00908 2.07387 A17 2.09130 -0.00003 0.00039 -0.00218 -0.00179 2.08951 A18 2.10754 0.00095 -0.00103 0.01227 0.01124 2.11878 A19 2.15852 0.00055 0.00017 0.00503 0.00521 2.16373 A20 2.05899 -0.00020 0.00006 -0.00329 -0.00324 2.05574 A21 2.06538 -0.00034 -0.00020 -0.00158 -0.00179 2.06359 A22 2.08385 0.00036 -0.00041 0.00431 0.00390 2.08775 A23 2.08818 -0.00034 0.00053 -0.00345 -0.00293 2.08525 A24 2.11101 -0.00002 -0.00010 -0.00077 -0.00088 2.11013 A25 2.11278 -0.00066 0.00030 -0.00631 -0.00599 2.10679 A26 2.13323 0.00021 -0.00008 0.00223 0.00214 2.13536 A27 2.03663 0.00045 -0.00020 0.00417 0.00395 2.04058 A28 2.03737 -0.00034 0.00133 -0.00246 -0.00112 2.03624 A29 1.84013 -0.00007 -0.00043 0.00522 0.00481 1.84494 A30 1.96285 0.00039 -0.00056 0.00314 0.00247 1.96533 A31 1.82811 0.00074 0.00086 0.00520 0.00604 1.83415 A32 1.96873 -0.00050 -0.00082 -0.01160 -0.01244 1.95629 A33 1.79859 -0.00013 -0.00045 0.00316 0.00273 1.80132 D1 0.99414 0.00199 0.00728 0.09448 0.10251 1.09665 D2 -2.05526 -0.00164 -0.00711 -0.08238 -0.09026 -2.14552 D3 3.09173 0.00167 0.00727 0.09080 0.09884 -3.09262 D4 0.04233 -0.00196 -0.00712 -0.08606 -0.09393 -0.05161 D5 -1.09548 0.00199 0.00744 0.09296 0.10117 -0.99431 D6 2.13831 -0.00164 -0.00694 -0.08390 -0.09160 2.04670 D7 -3.08165 -0.00183 -0.00763 -0.07118 -0.07731 3.12422 D8 -0.07703 -0.00107 -0.00415 -0.05263 -0.05532 -0.13235 D9 -0.02670 0.00178 0.00596 0.09733 0.10182 0.07513 D10 2.97792 0.00254 0.00943 0.11588 0.12382 3.10174 D11 -0.10369 0.00013 -0.00339 0.02513 0.02180 -0.08188 D12 3.01481 0.00093 0.00190 0.03499 0.03687 3.05168 D13 -3.10620 -0.00063 -0.00691 0.00681 -0.00007 -3.10627 D14 0.01230 0.00017 -0.00163 0.01668 0.01499 0.02729 D15 -3.01849 0.00024 -0.00062 0.00546 0.00488 -3.01361 D16 0.06684 0.00068 0.00256 0.01057 0.01312 0.07997 D17 0.14662 -0.00054 -0.00603 -0.00433 -0.01036 0.13626 D18 -3.05123 -0.00010 -0.00285 0.00079 -0.00211 -3.05334 D19 2.95730 -0.00026 0.00273 -0.00643 -0.00374 2.95357 D20 -1.30546 0.00043 0.00423 0.00232 0.00654 -1.29893 D21 0.64180 0.00042 0.00322 0.01038 0.01359 0.65539 D22 -0.20605 0.00048 0.00764 0.00277 0.01046 -0.19560 D23 1.81437 0.00117 0.00915 0.01152 0.02073 1.83510 D24 -2.52155 0.00116 0.00813 0.01958 0.02778 -2.49377 D25 -0.01032 0.00014 0.00056 0.00096 0.00150 -0.00882 D26 3.10493 0.00056 0.00285 0.00838 0.01122 3.11615 D27 -3.09512 -0.00028 -0.00268 -0.00372 -0.00645 -3.10157 D28 0.02013 0.00015 -0.00039 0.00370 0.00328 0.02341 D29 -0.06497 0.00040 0.00322 0.00421 0.00743 -0.05754 D30 3.09461 0.00011 0.00210 -0.00135 0.00079 3.09540 D31 3.10306 -0.00003 0.00092 -0.00321 -0.00232 3.10074 D32 -0.02055 -0.00031 -0.00020 -0.00877 -0.00896 -0.02951 D33 -0.00516 -0.00042 -0.00117 -0.00532 -0.00644 -0.01160 D34 -3.10993 -0.00046 -0.00179 -0.00834 -0.01006 -3.11999 D35 3.11820 -0.00014 -0.00004 0.00030 0.00028 3.11848 D36 0.01343 -0.00017 -0.00065 -0.00273 -0.00335 0.01009 D37 0.13585 -0.00015 -0.00393 0.00061 -0.00328 0.13256 D38 -1.89123 -0.00039 -0.00472 -0.00814 -0.01285 -1.90409 D39 2.44868 -0.00042 -0.00430 -0.00955 -0.01379 2.43489 D40 -3.04062 -0.00012 -0.00335 0.00345 0.00013 -3.04049 D41 1.21549 -0.00036 -0.00414 -0.00530 -0.00944 1.20605 D42 -0.72778 -0.00039 -0.00372 -0.00671 -0.01038 -0.73816 Item Value Threshold Converged? Maximum Force 0.005079 0.000450 NO RMS Force 0.001094 0.000300 NO Maximum Displacement 0.225730 0.001800 NO RMS Displacement 0.055507 0.001200 NO Predicted change in Energy=-1.396244D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053546 0.004730 -0.023333 2 6 0 0.004056 -0.017069 1.477740 3 7 0 1.321580 -0.036635 2.091141 4 6 0 1.607469 -0.039754 3.395125 5 6 0 0.657865 0.070071 4.421932 6 6 0 1.095781 0.206715 5.717861 7 6 0 2.477049 0.234697 6.097457 8 6 0 3.427535 0.056219 5.161978 9 6 0 3.061221 -0.183045 3.748729 10 35 0 3.518575 -2.121020 3.407756 11 1 0 3.714263 0.351649 3.060180 12 1 0 4.482946 0.049402 5.402559 13 1 0 2.740867 0.388695 7.135173 14 1 0 0.347728 0.314467 6.495533 15 1 0 -0.392276 0.090783 4.178797 16 1 0 2.094954 -0.154540 1.445020 17 8 0 -0.967519 0.076312 2.165615 18 1 0 0.526275 -0.904724 -0.404731 19 1 0 -0.962557 0.068849 -0.402434 20 1 0 0.629649 0.861826 -0.384070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502047 0.000000 3 N 2.465892 1.453449 0.000000 4 C 3.755331 2.499562 1.334959 0.000000 5 C 4.486631 3.017172 2.425797 1.402905 0.000000 6 C 5.838524 4.384128 3.641882 2.391167 1.374727 7 C 6.587133 5.246033 4.178432 2.852033 2.478692 8 C 6.186590 5.029830 3.724742 2.538429 2.866868 9 C 4.828024 3.811981 2.407360 1.502985 2.508663 10 Br 5.319550 4.528070 3.302260 2.825625 3.743407 11 H 4.798880 4.050396 2.610504 2.168863 3.357860 12 H 7.004419 5.955592 4.578987 3.508007 3.948835 13 H 7.655934 6.297724 5.257141 3.931427 3.435417 14 H 6.532848 5.040464 4.524415 3.365256 2.110861 15 H 4.226589 2.732109 2.704042 2.151781 1.078119 16 H 2.519678 2.095668 1.014633 2.013386 3.313258 17 O 2.416442 1.194090 2.293094 2.855824 2.780806 18 H 1.093638 2.145772 2.759614 4.044262 4.925872 19 H 1.086414 2.115840 3.383243 4.586751 5.089232 20 H 1.093910 2.151780 2.722622 4.006406 4.870865 6 7 8 9 10 6 C 0.000000 7 C 1.432751 0.000000 8 C 2.401819 1.345511 0.000000 9 C 2.809332 2.456072 1.479427 0.000000 10 Br 4.077360 3.724066 2.797490 2.020193 0.000000 11 H 3.733728 3.281681 2.141739 1.089248 2.504634 12 H 3.405444 2.130925 1.082505 2.193282 3.101609 13 H 2.179036 1.081744 2.115550 3.449277 4.560387 14 H 1.084420 2.167679 3.366047 3.893005 5.051755 15 H 2.143939 3.454706 3.944464 3.490928 4.558655 16 H 4.402956 4.684300 3.954234 2.498311 3.121870 17 O 4.110069 5.229676 5.319314 4.336388 5.147448 18 H 6.248661 6.883476 6.350509 4.919146 4.996828 19 H 6.458621 7.355745 7.087718 5.786743 6.276434 20 H 6.154674 6.768779 6.263850 4.907578 5.623274 11 12 13 14 15 11 H 0.000000 12 H 2.483740 0.000000 13 H 4.189802 2.480304 0.000000 14 H 4.810051 4.285426 2.478258 0.000000 15 H 4.264155 5.026639 4.318043 2.442316 0.000000 16 H 2.342462 4.626685 5.752403 5.364741 3.704056 17 O 4.774426 6.339251 6.208560 4.531532 2.093804 18 H 4.873125 7.091560 7.964138 7.009418 4.779487 19 H 5.826004 7.959386 8.404355 7.025606 4.616642 20 H 4.651664 6.999500 7.824328 6.907099 4.739049 16 17 18 19 20 16 H 0.000000 17 O 3.154567 0.000000 18 H 2.538722 3.130580 0.000000 19 H 3.579297 2.568065 1.778896 0.000000 20 H 2.554543 3.109481 1.769693 1.778839 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 3.750102 -1.124989 0.414915 2 6 0 2.793972 -0.060083 -0.041085 3 7 0 1.450740 -0.236944 0.485187 4 6 0 0.390666 0.547796 0.278936 5 6 0 0.418533 1.759661 -0.427286 6 6 0 -0.708652 2.546561 -0.438083 7 6 0 -1.931515 2.202672 0.224578 8 6 0 -2.037440 1.016883 0.851543 9 6 0 -0.910148 0.058804 0.851416 10 35 0 -1.503776 -1.451586 -0.351709 11 1 0 -0.785685 -0.427332 1.818186 12 1 0 -2.946505 0.703899 1.348997 13 1 0 -2.761114 2.896601 0.204621 14 1 0 -0.660812 3.490950 -0.968939 15 1 0 1.329067 2.076089 -0.910134 16 1 0 1.295953 -1.105970 0.985502 17 8 0 3.055828 0.914627 -0.679227 18 1 0 3.433649 -2.106254 0.050196 19 1 0 4.736793 -0.895672 0.022296 20 1 0 3.795909 -1.169039 1.506977 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0792816 0.5857135 0.4142870 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 859.3536882138 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= 1.74D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147296/Gau-2842334.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999902 -0.001080 -0.001308 0.013912 Ang= -1.61 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) = -3014.25248587 A.U. after 13 cycles NFock= 13 Conv=0.28D-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 -0.001068624 -0.004480079 0.000907609 2 6 0.003879387 0.012888642 -0.001583956 3 7 -0.002158234 -0.004266811 -0.003307336 4 6 0.003967154 -0.002306673 -0.000247626 5 6 0.000069659 0.001609737 0.002381351 6 6 0.000825200 0.000151277 0.000354220 7 6 -0.000650504 0.000285643 0.000361359 8 6 -0.000670251 -0.000311162 -0.000289301 9 6 0.000490627 -0.000377600 0.001237214 10 35 0.000021897 0.001033228 -0.000331833 11 1 -0.000881133 0.000525669 -0.000034882 12 1 -0.000104285 -0.000321960 0.000129235 13 1 -0.000198854 0.000000829 0.000107276 14 1 0.000196997 -0.000135815 0.000310063 15 1 0.001229292 -0.000050227 0.001418923 16 1 0.000455736 0.000219823 0.000903491 17 8 -0.005233541 -0.004205485 -0.002799019 18 1 -0.000025093 0.000025768 -0.000724689 19 1 -0.000175524 -0.000244562 -0.000211079 20 1 0.000030094 -0.000040244 0.001418979 ------------------------------------------------------------------- Cartesian Forces: Max 0.012888642 RMS 0.002365254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010115568 RMS 0.002078698 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 DE= 4.00D-06 DEPred=-1.40D-03 R=-2.87D-03 Trust test=-2.87D-03 RLast= 3.16D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00776 0.00818 0.01034 0.01578 0.01730 Eigenvalues --- 0.01783 0.01889 0.02031 0.02163 0.02243 Eigenvalues --- 0.02359 0.02383 0.03415 0.04780 0.07334 Eigenvalues --- 0.07536 0.07566 0.11857 0.13588 0.15630 Eigenvalues --- 0.15958 0.15986 0.15998 0.15999 0.16000 Eigenvalues --- 0.16005 0.16360 0.16893 0.17072 0.22001 Eigenvalues --- 0.22270 0.23405 0.24210 0.24973 0.32100 Eigenvalues --- 0.32323 0.34050 0.34365 0.34408 0.34593 Eigenvalues --- 0.35078 0.35215 0.35472 0.35682 0.35805 Eigenvalues --- 0.36544 0.39479 0.41098 0.45247 0.46098 Eigenvalues --- 0.48842 0.53865 0.60678 1.06237 RFO step: Lambda=-5.96095798D-04 EMin= 7.75703957D-03 Quartic linear search produced a step of -0.49845. Iteration 1 RMS(Cart)= 0.04218068 RMS(Int)= 0.00078862 Iteration 2 RMS(Cart)= 0.00121499 RMS(Int)= 0.00031503 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00031503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83846 -0.00150 -0.00109 -0.00251 -0.00359 2.83486 R2 2.06668 0.00022 0.00010 0.00005 0.00015 2.06683 R3 2.05302 0.00022 -0.00001 0.00045 0.00044 2.05347 R4 2.06719 -0.00048 -0.00014 -0.00056 -0.00070 2.06649 R5 2.74662 0.00367 0.00027 0.00360 0.00387 2.75049 R6 2.25650 0.00232 0.00105 0.00132 0.00237 2.25887 R7 2.52271 0.00619 0.00553 0.00162 0.00715 2.52986 R8 1.91738 -0.00025 0.00019 -0.00061 -0.00042 1.91696 R9 2.65111 0.00316 0.00268 0.00199 0.00465 2.65576 R10 2.84023 -0.00005 -0.00390 0.00133 -0.00265 2.83758 R11 2.59786 0.00055 0.00030 -0.00017 0.00019 2.59805 R12 2.03735 -0.00152 -0.00031 -0.00039 -0.00070 2.03665 R13 2.70751 -0.00168 -0.00168 -0.00273 -0.00433 2.70318 R14 2.04926 0.00007 -0.00007 0.00016 0.00010 2.04936 R15 2.54265 -0.00042 0.00012 0.00023 0.00037 2.54302 R16 2.04420 0.00005 -0.00004 0.00008 0.00003 2.04423 R17 2.79571 0.00012 -0.00114 0.00088 -0.00031 2.79540 R18 2.04564 -0.00007 0.00006 -0.00015 -0.00009 2.04555 R19 3.81761 -0.00093 -0.00061 -0.00368 -0.00428 3.81333 R20 2.05838 -0.00025 -0.00019 -0.00081 -0.00100 2.05738 A1 1.92910 0.00136 0.00293 0.00043 0.00336 1.93246 A2 1.89522 0.00039 0.00036 0.00170 0.00206 1.89728 A3 1.93722 -0.00226 -0.00368 -0.00405 -0.00773 1.92949 A4 1.90886 -0.00047 -0.00014 -0.00006 -0.00021 1.90866 A5 1.88485 0.00031 -0.00014 0.00086 0.00072 1.88556 A6 1.90842 0.00068 0.00069 0.00115 0.00185 1.91027 A7 1.97369 -0.00260 -0.00417 -0.00196 -0.00449 1.96920 A8 2.21601 -0.00431 -0.00616 -0.00601 -0.01052 2.20549 A9 2.08920 0.00721 0.01063 0.00690 0.01918 2.10838 A10 2.22232 0.01012 0.02029 0.00916 0.02936 2.25168 A11 2.00838 -0.00406 -0.00909 0.00055 -0.00864 1.99974 A12 2.04713 -0.00598 -0.01219 -0.00608 -0.01838 2.02875 A13 2.17705 0.00569 -0.00346 0.00237 -0.00111 2.17594 A14 2.02325 -0.00273 0.00783 -0.00151 0.00629 2.02954 A15 2.08286 -0.00295 -0.00447 -0.00054 -0.00556 2.07730 A16 2.07387 0.00117 0.00452 0.00366 0.00792 2.08179 A17 2.08951 0.00053 0.00089 0.00075 0.00165 2.09116 A18 2.11878 -0.00169 -0.00560 -0.00317 -0.00878 2.11000 A19 2.16373 0.00042 -0.00260 0.00195 -0.00077 2.16296 A20 2.05574 0.00015 0.00162 0.00051 0.00213 2.05788 A21 2.06359 -0.00056 0.00089 -0.00215 -0.00125 2.06234 A22 2.08775 -0.00065 -0.00195 -0.00076 -0.00281 2.08494 A23 2.08525 0.00010 0.00146 -0.00088 0.00063 2.08588 A24 2.11013 0.00055 0.00044 0.00174 0.00223 2.11236 A25 2.10679 0.00067 0.00298 0.00185 0.00460 2.11139 A26 2.13536 -0.00042 -0.00106 -0.00137 -0.00232 2.13304 A27 2.04058 -0.00025 -0.00197 -0.00020 -0.00207 2.03851 A28 2.03624 0.00141 0.00056 0.00476 0.00496 2.04120 A29 1.84494 -0.00028 -0.00240 0.00306 0.00063 1.84557 A30 1.96533 -0.00121 -0.00123 -0.00648 -0.00745 1.95788 A31 1.83415 -0.00006 -0.00301 0.00629 0.00344 1.83759 A32 1.95629 -0.00000 0.00620 -0.00580 0.00046 1.95675 A33 1.80132 0.00004 -0.00136 -0.00058 -0.00198 1.79933 D1 1.09665 -0.00224 -0.05110 0.00617 -0.04502 1.05164 D2 -2.14552 0.00168 0.04499 -0.00595 0.03912 -2.10640 D3 -3.09262 -0.00175 -0.04927 0.00741 -0.04194 -3.13455 D4 -0.05161 0.00218 0.04682 -0.00470 0.04220 -0.00940 D5 -0.99431 -0.00204 -0.05043 0.00744 -0.04308 -1.03738 D6 2.04670 0.00188 0.04566 -0.00468 0.04106 2.08777 D7 3.12422 0.00151 0.03854 0.00704 0.04537 -3.11359 D8 -0.13235 0.00183 0.02757 0.04531 0.07279 -0.05957 D9 0.07513 -0.00141 -0.05075 0.01896 -0.03170 0.04342 D10 3.10174 -0.00110 -0.06172 0.05723 -0.00429 3.09744 D11 -0.08188 0.00017 -0.01087 0.00215 -0.00880 -0.09069 D12 3.05168 0.00066 -0.01838 0.04883 0.03045 3.08213 D13 -3.10627 -0.00029 0.00004 -0.03726 -0.03722 3.13969 D14 0.02729 0.00020 -0.00747 0.00942 0.00204 0.02933 D15 -3.01361 -0.00001 -0.00243 -0.00532 -0.00802 -3.02164 D16 0.07997 0.00023 -0.00654 0.02343 0.01680 0.09677 D17 0.13626 -0.00051 0.00516 -0.05348 -0.04833 0.08793 D18 -3.05334 -0.00028 0.00105 -0.02473 -0.02350 -3.07684 D19 2.95357 0.00006 0.00186 0.02601 0.02776 2.98132 D20 -1.29893 0.00059 -0.00326 0.03871 0.03534 -1.26359 D21 0.65539 -0.00009 -0.00677 0.03670 0.02987 0.68526 D22 -0.19560 0.00056 -0.00521 0.07003 0.06469 -0.13090 D23 1.83510 0.00109 -0.01033 0.08273 0.07228 1.90738 D24 -2.49377 0.00041 -0.01385 0.08073 0.06681 -2.42696 D25 -0.00882 0.00007 -0.00075 0.00523 0.00453 -0.00429 D26 3.11615 0.00023 -0.00559 0.02758 0.02204 3.13819 D27 -3.10157 -0.00023 0.00321 -0.02414 -0.02088 -3.12244 D28 0.02341 -0.00008 -0.00163 -0.00178 -0.00337 0.02004 D29 -0.05754 0.00009 -0.00370 0.02634 0.02271 -0.03483 D30 3.09540 0.00008 -0.00039 0.01551 0.01507 3.11047 D31 3.10074 -0.00008 0.00116 0.00387 0.00513 3.10587 D32 -0.02951 -0.00008 0.00447 -0.00696 -0.00250 -0.03201 D33 -0.01160 -0.00000 0.00321 -0.00646 -0.00337 -0.01497 D34 -3.11999 -0.00004 0.00502 -0.01686 -0.01203 -3.13202 D35 3.11848 -0.00000 -0.00014 0.00451 0.00437 3.12285 D36 0.01009 -0.00004 0.00167 -0.00589 -0.00428 0.00581 D37 0.13256 0.00001 0.00164 -0.03923 -0.03778 0.09478 D38 -1.90409 -0.00039 0.00641 -0.05008 -0.04377 -1.94786 D39 2.43489 -0.00040 0.00687 -0.05022 -0.04353 2.39136 D40 -3.04049 0.00003 -0.00006 -0.02941 -0.02959 -3.07008 D41 1.20605 -0.00036 0.00470 -0.04026 -0.03558 1.17047 D42 -0.73816 -0.00037 0.00517 -0.04039 -0.03534 -0.77350 Item Value Threshold Converged? Maximum Force 0.010116 0.000450 NO RMS Force 0.002079 0.000300 NO Maximum Displacement 0.149432 0.001800 NO RMS Displacement 0.042311 0.001200 NO Predicted change in Energy=-9.367517D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066891 -0.023625 -0.034456 2 6 0 -0.013429 0.019021 1.462929 3 7 0 1.294426 -0.026115 2.100071 4 6 0 1.596594 -0.035691 3.404232 5 6 0 0.660059 0.102471 4.442917 6 6 0 1.105197 0.219639 5.738400 7 6 0 2.485767 0.205563 6.112626 8 6 0 3.426254 0.030463 5.166186 9 6 0 3.052323 -0.166256 3.748547 10 35 0 3.544985 -2.077544 3.328680 11 1 0 3.687103 0.405953 3.074051 12 1 0 4.482709 0.003658 5.400483 13 1 0 2.757454 0.332313 7.152016 14 1 0 0.363514 0.328361 6.522088 15 1 0 -0.392587 0.136891 4.214235 16 1 0 2.072736 -0.134460 1.458567 17 8 0 -1.010607 0.098871 2.117224 18 1 0 0.552044 -0.944668 -0.369903 19 1 0 -0.940711 0.020648 -0.438909 20 1 0 0.648285 0.822134 -0.411955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500145 0.000000 3 N 2.462327 1.455497 0.000000 4 C 3.763604 2.522662 1.338743 0.000000 5 C 4.518254 3.056284 2.430614 1.405366 0.000000 6 C 5.870530 4.423937 3.651526 2.398959 1.374828 7 C 6.609850 5.282089 4.192084 2.860810 2.476241 8 C 6.191520 5.054271 3.734829 2.540967 2.860094 9 C 4.821230 3.828474 2.413983 1.501582 2.505453 10 Br 5.256083 4.531988 3.283726 2.823313 3.783753 11 H 4.790959 4.054548 2.619203 2.162012 3.335999 12 H 7.002768 5.976606 4.588982 3.509448 3.941998 13 H 7.681875 6.335743 5.271723 3.940673 3.433819 14 H 6.572683 5.082604 4.532823 3.372543 2.112326 15 H 4.276478 2.779808 2.709663 2.154699 1.077749 16 H 2.502962 2.091808 1.014412 2.005512 3.310307 17 O 2.409510 1.195342 2.308483 2.910668 2.863561 18 H 1.093718 2.146563 2.737817 4.020127 4.926602 19 H 1.086648 2.115855 3.382963 4.605520 5.138227 20 H 1.093541 2.144306 2.728974 4.024729 4.907936 6 7 8 9 10 6 C 0.000000 7 C 1.430461 0.000000 8 C 2.398024 1.345706 0.000000 9 C 2.810646 2.459290 1.479264 0.000000 10 Br 4.127513 3.752982 2.798968 2.017926 0.000000 11 H 3.714795 3.273577 2.141509 1.088721 2.500558 12 H 3.401238 2.129716 1.082456 2.191749 3.082709 13 H 2.177374 1.081762 2.117056 3.452408 4.587539 14 H 1.084473 2.164878 3.362675 3.894467 5.109597 15 H 2.138523 3.448700 3.937141 3.489437 4.603520 16 H 4.402100 4.684707 3.950398 2.490905 3.072526 17 O 4.195727 5.310297 5.383918 4.386218 5.192092 18 H 6.242832 6.861888 6.313497 4.880467 4.890871 19 H 6.510336 7.395780 7.105460 5.789131 6.222427 20 H 6.196663 6.806370 6.281681 4.905721 5.548996 11 12 13 14 15 11 H 0.000000 12 H 2.491408 0.000000 13 H 4.183236 2.480400 0.000000 14 H 4.789699 4.281494 2.475434 0.000000 15 H 4.244559 5.019307 4.311787 2.436091 0.000000 16 H 2.346916 4.622309 5.753440 5.364223 3.707445 17 O 4.803987 6.400419 6.293004 4.619924 2.186515 18 H 4.849082 7.046049 7.941900 7.011112 4.803792 19 H 5.822886 7.969458 8.449597 7.088806 4.686758 20 H 4.643260 7.011216 7.867794 6.957433 4.791097 16 17 18 19 20 16 H 0.000000 17 O 3.161530 0.000000 18 H 2.512418 3.117155 0.000000 19 H 3.564454 2.558285 1.779020 0.000000 20 H 2.538304 3.109949 1.769921 1.779891 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 3.721516 -1.140800 0.396139 2 6 0 2.807163 -0.024625 -0.014406 3 7 0 1.444599 -0.205879 0.464172 4 6 0 0.371139 0.568668 0.264187 5 6 0 0.392284 1.809555 -0.395209 6 6 0 -0.746433 2.579664 -0.415468 7 6 0 -1.980831 2.195925 0.197087 8 6 0 -2.074365 0.998453 0.803913 9 6 0 -0.925879 0.066513 0.830165 10 35 0 -1.471242 -1.483043 -0.341791 11 1 0 -0.796153 -0.396644 1.806879 12 1 0 -2.988745 0.659480 1.273720 13 1 0 -2.825407 2.870980 0.162425 14 1 0 -0.704350 3.534575 -0.927771 15 1 0 1.302130 2.154806 -0.858378 16 1 0 1.283202 -1.077292 0.957754 17 8 0 3.109410 0.942009 -0.649313 18 1 0 3.369175 -2.096277 -0.002785 19 1 0 4.716916 -0.935117 0.011854 20 1 0 3.761683 -1.223039 1.485843 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0614911 0.5883463 0.4100389 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 857.5182442695 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= 1.62D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/147296/Gau-2842334.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999957 -0.001513 0.001075 0.009139 Ang= -1.07 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999986 -0.000444 0.002301 -0.004784 Ang= -0.61 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) = -3014.25337613 A.U. after 12 cycles NFock= 12 Conv=0.60D-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 0.000115798 -0.000642943 0.000169292 2 6 -0.000508136 0.001729331 0.000097904 3 7 0.000534064 -0.001552290 -0.000101099 4 6 -0.001241254 0.003311400 -0.000043844 5 6 -0.000290919 -0.000846579 -0.000161929 6 6 -0.000093894 -0.001414211 -0.000023070 7 6 0.000380193 0.000664974 -0.000247460 8 6 -0.000097167 0.000327396 0.000144430 9 6 0.000150774 -0.002449858 -0.000012164 10 35 0.000359424 0.000373828 0.000001819 11 1 -0.000152208 0.000966314 0.000035690 12 1 -0.000010704 -0.000367637 -0.000013704 13 1 0.000002019 -0.000050227 0.000012059 14 1 -0.000034659 0.000554690 -0.000067344 15 1 0.000035912 0.000285132 -0.000266358 16 1 -0.000055654 -0.000452506 -0.000072700 17 8 0.000774230 -0.000615028 0.000595377 18 1 0.000051376 0.000050866 -0.000024508 19 1 0.000051229 0.000069075 0.000066086 20 1 0.000029576 0.000058274 -0.000088478 ------------------------------------------------------------------- Cartesian Forces: Max 0.003311400 RMS 0.000730081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001995757 RMS 0.000403804 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 Update second derivatives using D2CorX and points 1 2 4 3 5 DE= -8.86D-04 DEPred=-9.37D-04 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 3.08D-01 DXNew= 4.2426D-01 9.2471D-01 Trust test= 9.46D-01 RLast= 3.08D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00585 0.00776 0.01036 0.01644 0.01745 Eigenvalues --- 0.01858 0.01904 0.02098 0.02220 0.02268 Eigenvalues --- 0.02319 0.02448 0.03562 0.04687 0.07360 Eigenvalues --- 0.07428 0.07553 0.11951 0.13533 0.15638 Eigenvalues --- 0.15988 0.15994 0.16000 0.16000 0.16001 Eigenvalues --- 0.16071 0.16380 0.16986 0.17208 0.22007 Eigenvalues --- 0.22330 0.23509 0.24406 0.25039 0.32107 Eigenvalues --- 0.32369 0.34076 0.34384 0.34411 0.34951 Eigenvalues --- 0.35127 0.35224 0.35472 0.35682 0.35805 Eigenvalues --- 0.36994 0.39775 0.41753 0.45253 0.47773 Eigenvalues --- 0.48881 0.53899 0.62766 1.06478 RFO step: Lambda=-2.08520406D-04 EMin= 5.84554521D-03 Quartic linear search produced a step of -0.01517. Iteration 1 RMS(Cart)= 0.02768434 RMS(Int)= 0.00033900 Iteration 2 RMS(Cart)= 0.00041314 RMS(Int)= 0.00001282 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83486 -0.00010 0.00002 -0.00136 -0.00134 2.83352 R2 2.06683 -0.00001 0.00000 -0.00012 -0.00012 2.06670 R3 2.05347 -0.00007 -0.00001 0.00000 -0.00000 2.05346 R4 2.06649 0.00009 0.00001 0.00012 0.00013 2.06662 R5 2.75049 -0.00080 -0.00005 -0.00007 -0.00012 2.75037 R6 2.25887 -0.00036 -0.00000 0.00002 0.00002 2.25889 R7 2.52986 -0.00086 0.00006 -0.00138 -0.00132 2.52854 R8 1.91696 0.00005 0.00001 -0.00011 -0.00009 1.91687 R9 2.65576 -0.00045 0.00001 -0.00014 -0.00013 2.65563 R10 2.83758 0.00036 -0.00008 0.00207 0.00199 2.83957 R11 2.59805 -0.00007 0.00001 -0.00006 -0.00006 2.59799 R12 2.03665 0.00003 0.00000 -0.00070 -0.00070 2.03595 R13 2.70318 0.00031 0.00001 0.00019 0.00020 2.70338 R14 2.04936 0.00003 -0.00000 0.00017 0.00017 2.04952 R15 2.54302 -0.00017 -0.00000 -0.00045 -0.00046 2.54256 R16 2.04423 0.00001 -0.00000 0.00007 0.00007 2.04430 R17 2.79540 -0.00008 -0.00003 0.00044 0.00041 2.79582 R18 2.04555 -0.00000 0.00000 -0.00009 -0.00009 2.04545 R19 3.81333 -0.00027 0.00005 -0.00358 -0.00353 3.80979 R20 2.05738 0.00040 0.00001 0.00091 0.00092 2.05831 A1 1.93246 0.00006 0.00004 -0.00081 -0.00077 1.93169 A2 1.89728 -0.00008 -0.00002 0.00016 0.00014 1.89742 A3 1.92949 0.00007 0.00001 0.00008 0.00008 1.92958 A4 1.90866 0.00005 -0.00000 0.00080 0.00080 1.90945 A5 1.88556 -0.00006 -0.00002 -0.00001 -0.00002 1.88554 A6 1.91027 -0.00004 -0.00001 -0.00022 -0.00023 1.91004 A7 1.96920 0.00028 -0.00006 0.00067 0.00062 1.96982 A8 2.20549 0.00091 -0.00003 0.00181 0.00179 2.20728 A9 2.10838 -0.00118 0.00003 -0.00236 -0.00232 2.10606 A10 2.25168 -0.00200 0.00017 -0.00803 -0.00786 2.24381 A11 1.99974 0.00093 -0.00015 0.00513 0.00498 2.00472 A12 2.02875 0.00106 -0.00009 0.00353 0.00344 2.03219 A13 2.17594 -0.00048 -0.00009 0.00321 0.00310 2.17903 A14 2.02954 0.00015 0.00014 -0.00405 -0.00394 2.02560 A15 2.07730 0.00033 -0.00005 0.00121 0.00114 2.07844 A16 2.08179 -0.00021 0.00002 -0.00107 -0.00105 2.08074 A17 2.09116 -0.00014 0.00000 -0.00073 -0.00073 2.09043 A18 2.11000 0.00035 -0.00004 0.00191 0.00187 2.11187 A19 2.16296 0.00002 -0.00007 0.00128 0.00120 2.16417 A20 2.05788 -0.00006 0.00002 -0.00038 -0.00037 2.05751 A21 2.06234 0.00004 0.00005 -0.00090 -0.00086 2.06149 A22 2.08494 0.00008 -0.00002 0.00032 0.00030 2.08524 A23 2.08588 -0.00004 0.00003 -0.00075 -0.00071 2.08516 A24 2.11236 -0.00004 -0.00002 0.00043 0.00041 2.11277 A25 2.11139 -0.00004 0.00002 -0.00018 -0.00016 2.11123 A26 2.13304 0.00009 0.00000 0.00025 0.00025 2.13329 A27 2.03851 -0.00005 -0.00003 0.00001 -0.00002 2.03849 A28 2.04120 -0.00022 -0.00006 0.00044 0.00033 2.04153 A29 1.84557 0.00070 -0.00008 0.00814 0.00804 1.85362 A30 1.95788 -0.00023 0.00008 -0.00713 -0.00709 1.95079 A31 1.83759 -0.00013 -0.00014 0.00525 0.00509 1.84268 A32 1.95675 -0.00004 0.00018 -0.00652 -0.00638 1.95037 A33 1.79933 0.00003 -0.00001 0.00252 0.00253 1.80187 D1 1.05164 -0.00024 -0.00087 -0.00313 -0.00401 1.04762 D2 -2.10640 0.00020 0.00078 0.00468 0.00546 -2.10094 D3 -3.13455 -0.00019 -0.00086 -0.00254 -0.00341 -3.13796 D4 -0.00940 0.00025 0.00078 0.00527 0.00606 -0.00334 D5 -1.03738 -0.00025 -0.00088 -0.00266 -0.00354 -1.04093 D6 2.08777 0.00020 0.00077 0.00515 0.00593 2.09369 D7 -3.11359 0.00026 0.00048 0.01058 0.01106 -3.10253 D8 -0.05957 0.00018 -0.00026 0.01993 0.01966 -0.03991 D9 0.04342 -0.00018 -0.00106 0.00322 0.00216 0.04558 D10 3.09744 -0.00026 -0.00181 0.01256 0.01076 3.10820 D11 -0.09069 0.00055 -0.00020 0.02965 0.02945 -0.06124 D12 3.08213 0.00002 -0.00102 0.01549 0.01447 3.09660 D13 3.13969 0.00065 0.00057 0.02012 0.02068 -3.12281 D14 0.02933 0.00011 -0.00026 0.00596 0.00570 0.03503 D15 -3.02164 -0.00042 0.00005 -0.02824 -0.02823 -3.04987 D16 0.09677 -0.00052 -0.00045 -0.02311 -0.02359 0.07318 D17 0.08793 0.00013 0.00089 -0.01381 -0.01292 0.07502 D18 -3.07684 0.00002 0.00039 -0.00867 -0.00828 -3.08512 D19 2.98132 0.00018 -0.00036 0.03302 0.03263 3.01395 D20 -1.26359 0.00039 -0.00064 0.04567 0.04503 -1.21856 D21 0.68526 0.00070 -0.00066 0.04979 0.04909 0.73435 D22 -0.13090 -0.00031 -0.00114 0.01966 0.01852 -0.11238 D23 1.90738 -0.00010 -0.00141 0.03231 0.03092 1.93830 D24 -2.42696 0.00021 -0.00144 0.03643 0.03499 -2.39198 D25 -0.00429 0.00014 -0.00009 0.00355 0.00345 -0.00084 D26 3.13819 -0.00031 -0.00050 -0.00470 -0.00521 3.13298 D27 -3.12244 0.00025 0.00041 -0.00161 -0.00121 -3.12365 D28 0.02004 -0.00020 0.00000 -0.00986 -0.00987 0.01017 D29 -0.03483 -0.00021 -0.00046 0.00057 0.00011 -0.03472 D30 3.11047 -0.00019 -0.00024 0.00249 0.00225 3.11272 D31 3.10587 0.00024 -0.00004 0.00885 0.00879 3.11467 D32 -0.03201 0.00026 0.00017 0.01076 0.01093 -0.02108 D33 -0.01497 -0.00000 0.00015 0.00615 0.00630 -0.00867 D34 -3.13202 0.00001 0.00034 0.00219 0.00252 -3.12950 D35 3.12285 -0.00002 -0.00007 0.00420 0.00413 3.12698 D36 0.00581 -0.00001 0.00012 0.00024 0.00035 0.00616 D37 0.09478 0.00022 0.00062 -0.01604 -0.01542 0.07936 D38 -1.94786 -0.00045 0.00086 -0.03024 -0.02939 -1.97725 D39 2.39136 -0.00039 0.00087 -0.03309 -0.03221 2.35915 D40 -3.07008 0.00021 0.00045 -0.01229 -0.01184 -3.08191 D41 1.17047 -0.00046 0.00068 -0.02648 -0.02581 1.14466 D42 -0.77350 -0.00040 0.00069 -0.02933 -0.02862 -0.80212 Item Value Threshold Converged? Maximum Force 0.001996 0.000450 NO RMS Force 0.000404 0.000300 NO Maximum Displacement 0.102819 0.001800 NO RMS Displacement 0.027634 0.001200 NO Predicted change in Energy=-1.063036D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062958 -0.043990 -0.030324 2 6 0 -0.008606 0.036470 1.465238 3 7 0 1.300712 -0.023105 2.098028 4 6 0 1.597478 -0.019027 3.402741 5 6 0 0.658510 0.116953 4.439425 6 6 0 1.101270 0.214990 5.737277 7 6 0 2.480444 0.186856 6.116237 8 6 0 3.423278 0.017170 5.171490 9 6 0 3.053690 -0.151502 3.748879 10 35 0 3.575227 -2.040213 3.274271 11 1 0 3.681032 0.452413 3.094581 12 1 0 4.478467 -0.022024 5.409495 13 1 0 2.748351 0.296902 7.158543 14 1 0 0.358494 0.327424 6.519526 15 1 0 -0.392597 0.160179 4.206932 16 1 0 2.078272 -0.146572 1.458428 17 8 0 -0.999885 0.145725 2.124247 18 1 0 0.529073 -0.982053 -0.344734 19 1 0 -0.945656 0.010033 -0.431046 20 1 0 0.658495 0.780999 -0.431207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499434 0.000000 3 N 2.462184 1.455432 0.000000 4 C 3.760493 2.517241 1.338045 0.000000 5 C 4.512122 3.049148 2.431909 1.405299 0.000000 6 C 5.866037 4.417466 3.652479 2.398134 1.374797 7 C 6.608914 5.277288 4.193072 2.860957 2.477101 8 C 6.193090 5.051188 3.735383 2.542308 2.861786 9 C 4.820624 3.824657 2.411375 1.502636 2.507151 10 Br 5.219319 4.519853 3.259708 2.830758 3.810274 11 H 4.806445 4.054775 2.623960 2.158337 3.325173 12 H 7.006343 5.974479 4.589547 3.511007 3.943656 13 H 7.681625 6.331063 5.273223 3.940859 3.434155 14 H 6.567026 5.075947 4.534346 3.371863 2.112139 15 H 4.266562 2.771216 2.710787 2.153889 1.077380 16 H 2.507667 2.094901 1.014363 2.006934 3.312328 17 O 2.409939 1.195351 2.306932 2.899652 2.848008 18 H 1.093653 2.145340 2.735341 4.014034 4.910472 19 H 1.086645 2.115338 3.382821 4.600684 5.128963 20 H 1.093608 2.143794 2.730577 4.027516 4.915690 6 7 8 9 10 6 C 0.000000 7 C 1.430567 0.000000 8 C 2.398117 1.345464 0.000000 9 C 2.810691 2.459162 1.479483 0.000000 10 Br 4.156056 3.772950 2.802741 2.016056 0.000000 11 H 3.700727 3.262259 2.137621 1.089209 2.501333 12 H 3.401334 2.129603 1.082408 2.191894 3.073778 13 H 2.177058 1.081798 2.117110 3.452551 4.607972 14 H 1.084560 2.164503 3.362492 3.894860 5.146334 15 H 2.139299 3.449713 3.938493 3.490537 4.631977 16 H 4.403841 4.687014 3.952555 2.489504 3.020602 17 O 4.180148 5.296259 5.372763 4.377127 5.199282 18 H 6.225044 6.849696 6.309009 4.880693 4.847262 19 H 6.502316 7.391639 7.104649 5.787281 6.194454 20 H 6.210202 6.822134 6.294257 4.907100 5.495191 11 12 13 14 15 11 H 0.000000 12 H 2.493956 0.000000 13 H 4.172513 2.480763 0.000000 14 H 4.773377 4.281174 2.474002 0.000000 15 H 4.232869 5.020619 4.312338 2.437253 0.000000 16 H 2.367409 4.624650 5.756474 5.366286 3.708580 17 O 4.790260 6.390096 6.278237 4.603986 2.169466 18 H 4.880720 7.044893 7.928435 6.990128 4.782450 19 H 5.833694 7.970825 8.445699 7.078982 4.673249 20 H 4.655629 7.025014 7.887087 6.971974 4.796096 16 17 18 19 20 16 H 0.000000 17 O 3.162879 0.000000 18 H 2.519808 3.115359 0.000000 19 H 3.569142 2.559467 1.779469 0.000000 20 H 2.539069 3.111935 1.769910 1.779801 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 3.700327 -1.165938 0.359849 2 6 0 2.799124 -0.024416 -0.004928 3 7 0 1.431042 -0.215196 0.453590 4 6 0 0.370243 0.578505 0.266223 5 6 0 0.405078 1.826554 -0.378777 6 6 0 -0.733386 2.596506 -0.412541 7 6 0 -1.979037 2.208697 0.174384 8 6 0 -2.084652 1.006718 0.769669 9 6 0 -0.934963 0.076711 0.816274 10 35 0 -1.462528 -1.494293 -0.331813 11 1 0 -0.813634 -0.365825 1.804109 12 1 0 -3.008232 0.663737 1.217967 13 1 0 -2.822612 2.884339 0.127711 14 1 0 -0.680050 3.559371 -0.908845 15 1 0 1.323121 2.173672 -0.823135 16 1 0 1.257241 -1.098387 0.921243 17 8 0 3.110623 0.964831 -0.599254 18 1 0 3.340449 -2.098866 -0.083109 19 1 0 4.699800 -0.952889 -0.009557 20 1 0 3.733727 -1.297194 1.445039 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0534120 0.5939891 0.4091557 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 857.6972364557 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 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147296/Gau-2842334.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.000530 0.001131 0.000451 Ang= -0.15 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) = -3014.25352035 A.U. after 12 cycles NFock= 12 Conv=0.24D-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 -0.000011119 -0.000117345 -0.000031685 2 6 0.000147557 0.000488241 0.000114348 3 7 -0.001243463 -0.000083039 0.000011896 4 6 0.000009437 0.001198996 0.000058231 5 6 0.000248223 -0.000521521 -0.000402377 6 6 -0.000079112 -0.000110047 0.000113722 7 6 0.000223531 0.000248849 -0.000041011 8 6 -0.000153660 0.000183958 0.000023469 9 6 0.000161922 -0.002040794 0.000264332 10 35 0.000400418 0.000531139 0.000214005 11 1 0.000008577 0.000701996 -0.000047745 12 1 0.000026340 -0.000140511 -0.000020776 13 1 0.000032387 -0.000046306 -0.000008708 14 1 -0.000044957 -0.000007002 -0.000044598 15 1 -0.000076756 0.000285473 -0.000026843 16 1 -0.000033606 -0.000434407 -0.000037471 17 8 0.000259598 -0.000213188 0.000017012 18 1 0.000042628 0.000020815 -0.000008581 19 1 0.000058949 0.000046823 0.000002775 20 1 0.000023105 0.000007870 -0.000149994 ------------------------------------------------------------------- Cartesian Forces: Max 0.002040794 RMS 0.000401599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000889974 RMS 0.000231921 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 1 2 4 3 5 6 DE= -1.44D-04 DEPred=-1.06D-04 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 7.1352D-01 3.8470D-01 Trust test= 1.36D+00 RLast= 1.28D-01 DXMaxT set to 4.24D-01 ITU= 1 1 -1 1 0 0 Eigenvalues --- 0.00325 0.00776 0.01055 0.01657 0.01757 Eigenvalues --- 0.01864 0.01909 0.02074 0.02156 0.02255 Eigenvalues --- 0.02316 0.02520 0.03540 0.04384 0.07324 Eigenvalues --- 0.07367 0.07554 0.11926 0.13444 0.15917 Eigenvalues --- 0.15992 0.15997 0.16000 0.16000 0.16020 Eigenvalues --- 0.16133 0.16443 0.16990 0.21173 0.22041 Eigenvalues --- 0.22640 0.23610 0.24562 0.25058 0.32198 Eigenvalues --- 0.32866 0.34085 0.34393 0.34413 0.35032 Eigenvalues --- 0.35219 0.35241 0.35473 0.35684 0.35805 Eigenvalues --- 0.37354 0.39877 0.41690 0.45260 0.47323 Eigenvalues --- 0.48920 0.53898 0.63427 1.06508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-1.53333956D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.42007 -1.42007 Iteration 1 RMS(Cart)= 0.03711344 RMS(Int)= 0.00073097 Iteration 2 RMS(Cart)= 0.00078202 RMS(Int)= 0.00005241 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00005241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83352 0.00019 -0.00191 0.00144 -0.00047 2.83305 R2 2.06670 0.00000 -0.00017 0.00010 -0.00008 2.06663 R3 2.05346 -0.00005 -0.00001 -0.00013 -0.00014 2.05333 R4 2.06662 0.00007 0.00018 0.00014 0.00032 2.06694 R5 2.75037 -0.00043 -0.00017 -0.00098 -0.00115 2.74922 R6 2.25889 -0.00023 0.00002 0.00000 0.00003 2.25891 R7 2.52854 0.00025 -0.00187 0.00207 0.00020 2.52874 R8 1.91687 0.00005 -0.00013 0.00010 -0.00003 1.91684 R9 2.65563 -0.00036 -0.00018 -0.00083 -0.00103 2.65460 R10 2.83957 0.00071 0.00283 0.00233 0.00514 2.84471 R11 2.59799 0.00009 -0.00008 0.00029 0.00020 2.59819 R12 2.03595 0.00009 -0.00099 0.00099 0.00000 2.03596 R13 2.70338 0.00010 0.00029 -0.00044 -0.00014 2.70324 R14 2.04952 -0.00000 0.00023 -0.00010 0.00013 2.04966 R15 2.54256 -0.00016 -0.00065 0.00002 -0.00060 2.54196 R16 2.04430 -0.00001 0.00010 -0.00006 0.00004 2.04434 R17 2.79582 -0.00005 0.00059 -0.00036 0.00024 2.79606 R18 2.04545 0.00003 -0.00013 0.00016 0.00003 2.04548 R19 3.80979 -0.00044 -0.00502 -0.00357 -0.00859 3.80121 R20 2.05831 0.00042 0.00131 0.00105 0.00237 2.06067 A1 1.93169 -0.00002 -0.00109 0.00014 -0.00095 1.93074 A2 1.89742 -0.00000 0.00020 0.00030 0.00050 1.89793 A3 1.92958 0.00018 0.00012 0.00117 0.00129 1.93086 A4 1.90945 0.00002 0.00113 -0.00038 0.00075 1.91021 A5 1.88554 -0.00009 -0.00003 -0.00075 -0.00078 1.88477 A6 1.91004 -0.00009 -0.00032 -0.00051 -0.00083 1.90921 A7 1.96982 -0.00003 0.00088 -0.00094 -0.00008 1.96974 A8 2.20728 0.00019 0.00254 -0.00155 0.00098 2.20825 A9 2.10606 -0.00016 -0.00329 0.00243 -0.00088 2.10519 A10 2.24381 0.00037 -0.01117 0.01094 -0.00025 2.24357 A11 2.00472 -0.00022 0.00707 -0.00566 0.00139 2.00610 A12 2.03219 -0.00016 0.00488 -0.00546 -0.00060 2.03158 A13 2.17903 -0.00054 0.00440 -0.00597 -0.00156 2.17747 A14 2.02560 0.00068 -0.00559 0.00766 0.00207 2.02767 A15 2.07844 -0.00014 0.00161 -0.00197 -0.00051 2.07793 A16 2.08074 0.00014 -0.00150 0.00261 0.00101 2.08175 A17 2.09043 -0.00005 -0.00104 0.00037 -0.00063 2.08980 A18 2.11187 -0.00009 0.00266 -0.00301 -0.00031 2.11156 A19 2.16417 0.00000 0.00171 -0.00054 0.00109 2.16526 A20 2.05751 -0.00007 -0.00053 -0.00022 -0.00073 2.05678 A21 2.06149 0.00006 -0.00122 0.00084 -0.00037 2.06112 A22 2.08524 -0.00004 0.00042 -0.00081 -0.00042 2.08481 A23 2.08516 0.00006 -0.00101 0.00094 -0.00006 2.08510 A24 2.11277 -0.00002 0.00058 -0.00011 0.00049 2.11326 A25 2.11123 0.00011 -0.00023 0.00139 0.00111 2.11234 A26 2.13329 -0.00001 0.00036 -0.00046 -0.00009 2.13320 A27 2.03849 -0.00011 -0.00003 -0.00092 -0.00094 2.03755 A28 2.04153 -0.00009 0.00046 0.00023 0.00039 2.04191 A29 1.85362 0.00089 0.01142 0.00773 0.01912 1.87273 A30 1.95079 -0.00020 -0.01007 -0.00253 -0.01274 1.93805 A31 1.84268 -0.00040 0.00723 -0.00149 0.00564 1.84832 A32 1.95037 -0.00009 -0.00906 -0.00295 -0.01218 1.93819 A33 1.80187 -0.00003 0.00360 -0.00016 0.00356 1.80543 D1 1.04762 -0.00006 -0.00570 0.00451 -0.00120 1.04643 D2 -2.10094 0.00006 0.00775 -0.00404 0.00372 -2.09722 D3 -3.13796 -0.00005 -0.00484 0.00432 -0.00053 -3.13849 D4 -0.00334 0.00006 0.00861 -0.00423 0.00439 0.00105 D5 -1.04093 -0.00005 -0.00503 0.00459 -0.00045 -1.04137 D6 2.09369 0.00006 0.00842 -0.00395 0.00448 2.09817 D7 -3.10253 0.00006 0.01570 -0.00815 0.00753 -3.09500 D8 -0.03991 -0.00002 0.02791 -0.01130 0.01661 -0.02330 D9 0.04558 -0.00005 0.00307 -0.00015 0.00293 0.04851 D10 3.10820 -0.00013 0.01528 -0.00329 0.01201 3.12021 D11 -0.06124 0.00025 0.04182 -0.00849 0.03332 -0.02793 D12 3.09660 0.00015 0.02055 0.01250 0.03305 3.12965 D13 -3.12281 0.00034 0.02937 -0.00531 0.02405 -3.09876 D14 0.03503 0.00024 0.00810 0.01568 0.02378 0.05882 D15 -3.04987 -0.00010 -0.04008 0.01248 -0.02764 -3.07751 D16 0.07318 -0.00018 -0.03350 0.01128 -0.02225 0.05093 D17 0.07502 0.00001 -0.01834 -0.00902 -0.02735 0.04767 D18 -3.08512 -0.00007 -0.01176 -0.01021 -0.02196 -3.10707 D19 3.01395 -0.00008 0.04634 -0.00992 0.03639 3.05034 D20 -1.21856 -0.00000 0.06394 -0.00607 0.05794 -1.16062 D21 0.73435 0.00035 0.06971 -0.00322 0.06640 0.80075 D22 -0.11238 -0.00017 0.02631 0.00984 0.03615 -0.07623 D23 1.93830 -0.00009 0.04391 0.01369 0.05770 1.99600 D24 -2.39198 0.00026 0.04968 0.01654 0.06616 -2.32582 D25 -0.00084 0.00009 0.00490 0.00035 0.00525 0.00441 D26 3.13298 -0.00000 -0.00740 0.01195 0.00456 3.13754 D27 -3.12365 0.00017 -0.00171 0.00152 -0.00021 -3.12386 D28 0.01017 0.00007 -0.01402 0.01312 -0.00090 0.00927 D29 -0.03472 -0.00004 0.00016 0.00777 0.00795 -0.02677 D30 3.11272 -0.00010 0.00319 0.00402 0.00724 3.11995 D31 3.11467 0.00006 0.01249 -0.00385 0.00864 3.12330 D32 -0.02108 -0.00000 0.01552 -0.00760 0.00793 -0.01315 D33 -0.00867 -0.00015 0.00895 -0.00656 0.00241 -0.00627 D34 -3.12950 -0.00016 0.00358 -0.00716 -0.00356 -3.13306 D35 3.12698 -0.00009 0.00586 -0.00275 0.00313 3.13011 D36 0.00616 -0.00009 0.00050 -0.00335 -0.00284 0.00331 D37 0.07936 0.00024 -0.02190 -0.00178 -0.02369 0.05567 D38 -1.97725 -0.00054 -0.04174 -0.01062 -0.05238 -2.02964 D39 2.35915 -0.00024 -0.04574 -0.00828 -0.05397 2.30519 D40 -3.08191 0.00025 -0.01681 -0.00120 -0.01803 -3.09995 D41 1.14466 -0.00053 -0.03665 -0.01005 -0.04672 1.09794 D42 -0.80212 -0.00023 -0.04065 -0.00771 -0.04830 -0.85042 Item Value Threshold Converged? Maximum Force 0.000890 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.129828 0.001800 NO RMS Displacement 0.037108 0.001200 NO Predicted change in Energy=-7.920092D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057419 -0.064950 -0.027528 2 6 0 -0.008296 0.055698 1.465351 3 7 0 1.299081 -0.031913 2.097492 4 6 0 1.597652 -0.012637 3.401765 5 6 0 0.658574 0.133063 4.436291 6 6 0 1.097866 0.213909 5.736616 7 6 0 2.474665 0.164374 6.121684 8 6 0 3.419664 -0.000244 5.178660 9 6 0 3.056503 -0.138653 3.751005 10 35 0 3.643929 -1.984665 3.209389 11 1 0 3.666456 0.514896 3.126556 12 1 0 4.473489 -0.051771 5.420396 13 1 0 2.738534 0.255101 7.166897 14 1 0 0.353201 0.329983 6.516632 15 1 0 -0.391100 0.192060 4.200800 16 1 0 2.073333 -0.182567 1.459733 17 8 0 -0.993843 0.210270 2.123910 18 1 0 0.492247 -1.025565 -0.317580 19 1 0 -0.949423 0.012273 -0.428709 20 1 0 0.679055 0.728967 -0.451332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499188 0.000000 3 N 2.461408 1.454824 0.000000 4 C 3.759668 2.516631 1.338149 0.000000 5 C 4.508467 3.045846 2.430523 1.404755 0.000000 6 C 5.863928 4.415012 3.652963 2.398466 1.374904 7 C 6.611239 5.278100 4.196981 2.863293 2.477845 8 C 6.197844 5.053978 3.740517 2.545042 2.862254 9 C 4.824650 3.828181 2.415373 1.505355 2.508686 10 Br 5.198653 4.532493 3.247748 2.848360 3.860363 11 H 4.828004 4.058850 2.638643 2.152669 3.302810 12 H 7.012968 5.978321 4.595536 3.513808 3.944135 13 H 7.684437 6.331861 5.277620 3.943288 3.434725 14 H 6.562735 5.071622 4.533702 3.371712 2.111836 15 H 4.259810 2.765468 2.707541 2.153019 1.077383 16 H 2.507925 2.095227 1.014346 2.006648 3.310749 17 O 2.410308 1.195364 2.305831 2.898008 2.843159 18 H 1.093612 2.144415 2.733295 4.010171 4.895852 19 H 1.086573 2.115437 3.382221 4.600081 5.125278 20 H 1.093776 2.144625 2.731277 4.029907 4.923858 6 7 8 9 10 6 C 0.000000 7 C 1.430492 0.000000 8 C 2.397482 1.345145 0.000000 9 C 2.811265 2.459772 1.479609 0.000000 10 Br 4.207498 3.803551 2.804683 2.011511 0.000000 11 H 3.674325 3.242534 2.130119 1.090461 2.501034 12 H 3.400796 2.129277 1.082423 2.191407 3.051688 13 H 2.176968 1.081817 2.117127 3.453182 4.636610 14 H 1.084631 2.164260 3.361906 3.895658 5.208103 15 H 2.139213 3.450098 3.938923 3.492514 4.690681 16 H 4.404595 4.692038 3.959326 2.493687 2.962368 17 O 4.174556 5.292907 5.371672 4.378869 5.244515 18 H 6.209377 6.841788 6.311078 4.890338 4.826229 19 H 6.499484 7.392914 7.108563 5.791393 6.190510 20 H 6.223455 6.837216 6.303927 4.905574 5.436465 11 12 13 14 15 11 H 0.000000 12 H 2.496821 0.000000 13 H 4.153660 2.480828 0.000000 14 H 4.743887 4.280683 2.473513 0.000000 15 H 4.209749 5.021065 4.312345 2.436408 0.000000 16 H 2.408899 4.633002 5.762444 5.365984 3.705026 17 O 4.776661 6.389618 6.274104 4.596180 2.162661 18 H 4.930588 7.051449 7.918542 6.968737 4.762212 19 H 5.847981 7.976472 8.447084 7.073580 4.666519 20 H 4.666012 7.034520 7.905910 6.986980 4.803731 16 17 18 19 20 16 H 0.000000 17 O 3.162755 0.000000 18 H 2.523751 3.113940 0.000000 19 H 3.569486 2.560672 1.779851 0.000000 20 H 2.535167 3.114403 1.769511 1.779355 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 3.672526 -1.224848 0.315317 2 6 0 2.800475 -0.046001 0.003214 3 7 0 1.420175 -0.237789 0.420949 4 6 0 0.376721 0.583197 0.254132 5 6 0 0.441503 1.847059 -0.355616 6 6 0 -0.687367 2.630651 -0.400306 7 6 0 -1.951992 2.245703 0.146360 8 6 0 -2.083940 1.036236 0.720117 9 6 0 -0.943864 0.095520 0.787352 10 35 0 -1.480647 -1.500466 -0.313043 11 1 0 -0.833196 -0.314631 1.791660 12 1 0 -3.021519 0.696134 1.140729 13 1 0 -2.787787 2.930022 0.087344 14 1 0 -0.610204 3.603745 -0.873124 15 1 0 1.373899 2.193535 -0.769555 16 1 0 1.222413 -1.138395 0.843675 17 8 0 3.140595 0.970038 -0.526767 18 1 0 3.303909 -2.121426 -0.190901 19 1 0 4.683432 -1.009849 -0.020071 20 1 0 3.681336 -1.423687 1.390832 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0431245 0.5962553 0.4050212 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 856.6293503651 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= 1.45D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147296/Gau-2842334.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999984 -0.000532 0.001032 0.005457 Ang= -0.64 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) = -3014.25362502 A.U. after 11 cycles NFock= 11 Conv=0.87D-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 0.000043571 0.000211401 -0.000233000 2 6 0.000293622 -0.000197584 0.000307358 3 7 -0.000762543 0.000461899 0.000312797 4 6 0.000618524 0.000244500 0.000177130 5 6 0.000312084 -0.000211089 -0.000349749 6 6 -0.000087644 0.000303988 0.000326812 7 6 0.000016265 0.000069283 0.000101116 8 6 -0.000252053 0.000041568 0.000227385 9 6 -0.000189553 -0.001129950 -0.000311391 10 35 0.000047414 0.000565916 0.000042020 11 1 0.000025510 0.000199694 -0.000205197 12 1 0.000023913 -0.000005758 -0.000034373 13 1 0.000043224 0.000024103 -0.000021954 14 1 -0.000031240 -0.000194229 -0.000026866 15 1 -0.000072846 0.000085616 0.000054216 16 1 0.000103662 -0.000397104 -0.000106169 17 8 -0.000114314 0.000008097 -0.000210757 18 1 -0.000003713 -0.000027733 -0.000005982 19 1 -0.000001367 -0.000006624 0.000004374 20 1 -0.000012518 -0.000045996 -0.000047769 ------------------------------------------------------------------- Cartesian Forces: Max 0.001129950 RMS 0.000271091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000786418 RMS 0.000163062 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 1 2 4 3 5 6 7 DE= -1.05D-04 DEPred=-7.92D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 7.1352D-01 5.7493D-01 Trust test= 1.32D+00 RLast= 1.92D-01 DXMaxT set to 5.75D-01 ITU= 1 1 1 -1 1 0 0 Eigenvalues --- 0.00221 0.00776 0.01064 0.01656 0.01787 Eigenvalues --- 0.01866 0.01926 0.02021 0.02141 0.02257 Eigenvalues --- 0.02322 0.02580 0.03577 0.04353 0.07212 Eigenvalues --- 0.07367 0.07554 0.11851 0.13396 0.15957 Eigenvalues --- 0.15993 0.15998 0.16000 0.16001 0.16029 Eigenvalues --- 0.16165 0.16462 0.17282 0.21450 0.22084 Eigenvalues --- 0.22596 0.23840 0.24620 0.25112 0.32562 Eigenvalues --- 0.32845 0.34321 0.34389 0.34414 0.35046 Eigenvalues --- 0.35185 0.35238 0.35474 0.35683 0.35805 Eigenvalues --- 0.37268 0.39838 0.41747 0.45299 0.47660 Eigenvalues --- 0.48973 0.53931 0.62481 1.06651 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-5.05973768D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.69426 -0.74234 0.04808 Iteration 1 RMS(Cart)= 0.02393636 RMS(Int)= 0.00032409 Iteration 2 RMS(Cart)= 0.00033907 RMS(Int)= 0.00004115 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83305 0.00027 -0.00026 0.00092 0.00066 2.83372 R2 2.06663 0.00002 -0.00005 0.00013 0.00008 2.06671 R3 2.05333 -0.00000 -0.00009 0.00007 -0.00002 2.05330 R4 2.06694 -0.00002 0.00021 -0.00024 -0.00003 2.06691 R5 2.74922 -0.00011 -0.00079 -0.00003 -0.00082 2.74840 R6 2.25891 -0.00002 0.00002 0.00002 0.00004 2.25895 R7 2.52874 0.00008 0.00020 -0.00053 -0.00033 2.52840 R8 1.91684 0.00020 -0.00002 0.00059 0.00058 1.91741 R9 2.65460 -0.00010 -0.00071 -0.00014 -0.00087 2.65374 R10 2.84471 -0.00027 0.00347 -0.00261 0.00085 2.84556 R11 2.59819 0.00020 0.00014 0.00042 0.00056 2.59875 R12 2.03596 0.00006 0.00004 0.00028 0.00032 2.03628 R13 2.70324 -0.00004 -0.00011 -0.00013 -0.00023 2.70301 R14 2.04966 -0.00002 0.00008 -0.00007 0.00002 2.04967 R15 2.54196 0.00004 -0.00040 0.00036 -0.00001 2.54195 R16 2.04434 -0.00001 0.00002 -0.00003 -0.00001 2.04433 R17 2.79606 0.00029 0.00015 0.00125 0.00140 2.79746 R18 2.04548 0.00002 0.00002 0.00001 0.00004 2.04552 R19 3.80121 -0.00052 -0.00579 -0.00338 -0.00918 3.79203 R20 2.06067 0.00025 0.00160 0.00032 0.00191 2.06259 A1 1.93074 -0.00002 -0.00062 0.00025 -0.00037 1.93038 A2 1.89793 -0.00002 0.00034 -0.00038 -0.00003 1.89789 A3 1.93086 0.00010 0.00089 0.00006 0.00095 1.93182 A4 1.91021 -0.00001 0.00049 -0.00045 0.00004 1.91024 A5 1.88477 -0.00003 -0.00054 0.00020 -0.00034 1.88442 A6 1.90921 -0.00002 -0.00057 0.00031 -0.00025 1.90896 A7 1.96974 -0.00013 -0.00009 -0.00027 -0.00036 1.96938 A8 2.20825 -0.00021 0.00059 -0.00093 -0.00034 2.20791 A9 2.10519 0.00033 -0.00050 0.00120 0.00070 2.10589 A10 2.24357 0.00079 0.00021 0.00208 0.00228 2.24584 A11 2.00610 -0.00040 0.00072 -0.00126 -0.00054 2.00556 A12 2.03158 -0.00039 -0.00058 -0.00121 -0.00180 2.02978 A13 2.17747 -0.00001 -0.00123 0.00054 -0.00064 2.17683 A14 2.02767 -0.00005 0.00163 -0.00146 0.00023 2.02790 A15 2.07793 0.00007 -0.00041 0.00092 0.00041 2.07834 A16 2.08175 0.00019 0.00075 0.00064 0.00129 2.08304 A17 2.08980 -0.00002 -0.00040 0.00007 -0.00029 2.08951 A18 2.11156 -0.00017 -0.00031 -0.00069 -0.00095 2.11061 A19 2.16526 -0.00018 0.00070 -0.00104 -0.00040 2.16486 A20 2.05678 0.00004 -0.00049 0.00033 -0.00014 2.05664 A21 2.06112 0.00013 -0.00021 0.00075 0.00056 2.06168 A22 2.08481 -0.00010 -0.00031 -0.00032 -0.00064 2.08417 A23 2.08510 0.00010 -0.00001 0.00041 0.00041 2.08551 A24 2.11326 0.00000 0.00032 -0.00009 0.00024 2.11350 A25 2.11234 0.00022 0.00078 0.00094 0.00168 2.11402 A26 2.13320 -0.00007 -0.00007 -0.00025 -0.00032 2.13289 A27 2.03755 -0.00015 -0.00065 -0.00066 -0.00130 2.03625 A28 2.04191 -0.00021 0.00025 -0.00112 -0.00112 2.04080 A29 1.87273 0.00030 0.01288 -0.00048 0.01238 1.88511 A30 1.93805 -0.00010 -0.00850 -0.00053 -0.00913 1.92891 A31 1.84832 0.00007 0.00367 0.00243 0.00603 1.85434 A32 1.93819 0.00012 -0.00815 0.00172 -0.00656 1.93163 A33 1.80543 -0.00015 0.00235 -0.00210 0.00035 1.80577 D1 1.04643 0.00006 -0.00064 0.00290 0.00226 1.04869 D2 -2.09722 -0.00001 0.00232 -0.00091 0.00142 -2.09580 D3 -3.13849 0.00002 -0.00020 0.00227 0.00206 -3.13642 D4 0.00105 -0.00005 0.00276 -0.00154 0.00121 0.00227 D5 -1.04137 0.00004 -0.00014 0.00245 0.00231 -1.03906 D6 2.09817 -0.00002 0.00282 -0.00136 0.00147 2.09963 D7 -3.09500 -0.00003 0.00470 -0.00389 0.00080 -3.09420 D8 -0.02330 -0.00015 0.01059 -0.01116 -0.00057 -0.02387 D9 0.04851 0.00003 0.00193 -0.00033 0.00160 0.05011 D10 3.12021 -0.00009 0.00782 -0.00760 0.00022 3.12043 D11 -0.02793 0.00008 0.02171 -0.00118 0.02053 -0.00740 D12 3.12965 0.00006 0.02225 -0.00166 0.02059 -3.13294 D13 -3.09876 0.00020 0.01570 0.00617 0.02187 -3.07689 D14 0.05882 0.00018 0.01624 0.00570 0.02194 0.08076 D15 -3.07751 0.00001 -0.01784 0.00032 -0.01753 -3.09504 D16 0.05093 -0.00000 -0.01431 0.00242 -0.01190 0.03904 D17 0.04767 0.00003 -0.01837 0.00078 -0.01760 0.03007 D18 -3.10707 0.00002 -0.01484 0.00288 -0.01197 -3.11904 D19 3.05034 -0.00006 0.02369 0.00071 0.02439 3.07473 D20 -1.16062 0.00012 0.03806 0.00277 0.04089 -1.11972 D21 0.80075 0.00005 0.04374 -0.00024 0.04344 0.84418 D22 -0.07623 -0.00008 0.02421 0.00027 0.02447 -0.05176 D23 1.99600 0.00010 0.03857 0.00233 0.04097 2.03697 D24 -2.32582 0.00003 0.04425 -0.00068 0.04351 -2.28231 D25 0.00441 0.00003 0.00348 -0.00070 0.00278 0.00719 D26 3.13754 0.00009 0.00342 0.00478 0.00821 -3.13744 D27 -3.12386 0.00004 -0.00009 -0.00284 -0.00293 -3.12679 D28 0.00927 0.00010 -0.00015 0.00265 0.00250 0.01177 D29 -0.02677 -0.00001 0.00551 -0.00040 0.00512 -0.02165 D30 3.11995 -0.00004 0.00492 -0.00046 0.00447 3.12442 D31 3.12330 -0.00007 0.00557 -0.00590 -0.00032 3.12299 D32 -0.01315 -0.00010 0.00498 -0.00596 -0.00097 -0.01413 D33 -0.00627 -0.00005 0.00137 0.00147 0.00285 -0.00341 D34 -3.13306 -0.00008 -0.00259 -0.00134 -0.00393 -3.13699 D35 3.13011 -0.00003 0.00197 0.00153 0.00352 3.13363 D36 0.00331 -0.00005 -0.00199 -0.00128 -0.00327 0.00005 D37 0.05567 0.00010 -0.01571 -0.00139 -0.01712 0.03854 D38 -2.02964 -0.00020 -0.03496 -0.00190 -0.03688 -2.06651 D39 2.30519 -0.00012 -0.03592 -0.00152 -0.03741 2.26778 D40 -3.09995 0.00013 -0.01195 0.00127 -0.01069 -3.11064 D41 1.09794 -0.00018 -0.03120 0.00076 -0.03044 1.06749 D42 -0.85042 -0.00009 -0.03216 0.00114 -0.03098 -0.88140 Item Value Threshold Converged? Maximum Force 0.000786 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.087987 0.001800 NO RMS Displacement 0.023942 0.001200 NO Predicted change in Energy=-2.568831D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056616 -0.077161 -0.026419 2 6 0 -0.008491 0.065339 1.464913 3 7 0 1.296010 -0.039149 2.099426 4 6 0 1.596662 -0.008989 3.402833 5 6 0 0.658829 0.144568 4.436728 6 6 0 1.096342 0.215752 5.738530 7 6 0 2.471867 0.151475 6.125521 8 6 0 3.416615 -0.012175 5.182083 9 6 0 3.056532 -0.131111 3.751127 10 35 0 3.685162 -1.943678 3.162829 11 1 0 3.652912 0.553618 3.145494 12 1 0 4.469920 -0.070966 5.424520 13 1 0 2.735013 0.231015 7.171824 14 1 0 0.350742 0.330410 6.517874 15 1 0 -0.390372 0.211942 4.200604 16 1 0 2.067490 -0.214262 1.464075 17 8 0 -0.991739 0.249026 2.119457 18 1 0 0.470816 -1.051044 -0.302234 19 1 0 -0.947783 0.016308 -0.430227 20 1 0 0.695864 0.696710 -0.460932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499539 0.000000 3 N 2.461047 1.454388 0.000000 4 C 3.759808 2.517454 1.337973 0.000000 5 C 4.509047 3.046847 2.429554 1.404296 0.000000 6 C 5.865275 4.416682 3.653480 2.399230 1.375199 7 C 6.613023 5.280233 4.198622 2.864396 2.477736 8 C 6.198573 5.055167 3.741720 2.545186 2.861032 9 C 4.824133 3.828803 2.415784 1.505803 2.508989 10 Br 5.178950 4.534549 3.235136 2.857001 3.891308 11 H 4.836554 4.058157 2.645869 2.147304 3.286204 12 H 7.013560 5.979400 4.596844 3.513783 3.942917 13 H 7.686578 6.334280 5.279484 3.944457 3.434933 14 H 6.563566 5.072645 4.533519 3.372090 2.112019 15 H 4.260411 2.766103 2.705897 2.152569 1.077552 16 H 2.506787 2.094725 1.014651 2.005642 3.309041 17 O 2.410442 1.195385 2.305915 2.900595 2.846934 18 H 1.093656 2.144494 2.733650 4.010103 4.891073 19 H 1.086561 2.115710 3.381837 4.600781 5.126881 20 H 1.093762 2.145606 2.730768 4.029656 4.928824 6 7 8 9 10 6 C 0.000000 7 C 1.430372 0.000000 8 C 2.396924 1.345141 0.000000 9 C 2.812904 2.461592 1.480352 0.000000 10 Br 4.242565 3.826133 2.807171 2.006656 0.000000 11 H 3.657053 3.230657 2.126888 1.091473 2.497564 12 H 3.400270 2.129107 1.082443 2.191239 3.039432 13 H 2.177110 1.081814 2.117260 3.454806 4.658768 14 H 1.084640 2.164516 3.361737 3.897332 5.248444 15 H 2.139053 3.449837 3.937852 3.492973 4.725849 16 H 4.404430 4.693226 3.960375 2.493136 2.914362 17 O 4.178382 5.296663 5.374150 4.381250 5.269723 18 H 6.203779 6.838589 6.311475 4.895093 4.809935 19 H 6.501675 7.395277 7.109628 5.791372 6.181890 20 H 6.230973 6.843452 6.304651 4.898927 5.388803 11 12 13 14 15 11 H 0.000000 12 H 2.500313 0.000000 13 H 4.142215 2.480759 0.000000 14 H 4.725156 4.280672 2.474324 0.000000 15 H 4.192630 5.020004 4.312371 2.435781 0.000000 16 H 2.435237 4.634365 5.763876 5.365145 3.702881 17 O 4.766374 6.391835 6.278171 4.599452 2.166608 18 H 4.958579 7.053304 7.914026 6.959648 4.755242 19 H 5.851571 7.977292 8.449868 7.075376 4.668359 20 H 4.665932 7.033589 7.914163 6.996930 4.810907 16 17 18 19 20 16 H 0.000000 17 O 3.162759 0.000000 18 H 2.523770 3.113493 0.000000 19 H 3.568390 2.560660 1.779900 0.000000 20 H 2.533156 3.115579 1.769315 1.779175 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 3.653309 -1.256163 0.289630 2 6 0 2.799281 -0.056419 0.007024 3 7 0 1.411131 -0.247243 0.396729 4 6 0 0.377497 0.588610 0.244664 5 6 0 0.458540 1.862940 -0.339771 6 6 0 -0.665263 2.653931 -0.390480 7 6 0 -1.940647 2.267175 0.128924 8 6 0 -2.086076 1.051390 0.685811 9 6 0 -0.949984 0.105736 0.766267 10 35 0 -1.485825 -1.507541 -0.299979 11 1 0 -0.843828 -0.283683 1.780367 12 1 0 -3.031166 0.710803 1.088909 13 1 0 -2.773047 2.955063 0.063806 14 1 0 -0.575861 3.631990 -0.850754 15 1 0 1.398719 2.210469 -0.735251 16 1 0 1.197448 -1.160748 0.783207 17 8 0 3.159513 0.974069 -0.480085 18 1 0 3.283608 -2.128874 -0.256063 19 1 0 4.672053 -1.040388 -0.020558 20 1 0 3.641967 -1.495759 1.356767 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0353388 0.5986167 0.4026440 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 856.1307079771 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-1704971/147296/Gau-2842334.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 -0.000209 0.000765 0.002455 Ang= -0.30 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3014.25365770 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031369 0.000151282 -0.000158643 2 6 0.000204502 -0.000157875 0.000160698 3 7 -0.000432470 0.000414021 0.000004864 4 6 0.000481971 -0.000249371 -0.000025619 5 6 0.000041113 0.000125545 -0.000053803 6 6 -0.000154091 0.000026269 0.000109146 7 6 0.000059950 0.000037069 -0.000085777 8 6 -0.000078599 0.000175004 0.000175454 9 6 -0.000143907 -0.000283599 0.000050686 10 35 0.000049546 0.000052366 -0.000105203 11 1 0.000014709 0.000021164 -0.000009135 12 1 0.000007158 -0.000026615 0.000016905 13 1 0.000056418 0.000035843 -0.000023200 14 1 -0.000007056 -0.000072988 -0.000026021 15 1 -0.000029250 0.000002377 -0.000000639 16 1 0.000043084 -0.000183095 -0.000041166 17 8 -0.000097967 0.000009780 -0.000032547 18 1 -0.000025236 -0.000021066 -0.000001656 19 1 -0.000017455 -0.000027955 0.000016880 20 1 -0.000003788 -0.000028154 0.000028774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000481971 RMS 0.000136469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000311059 RMS 0.000071659 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 5 6 7 8 DE= -3.27D-05 DEPred=-2.57D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 9.6692D-01 3.8795D-01 Trust test= 1.27D+00 RLast= 1.29D-01 DXMaxT set to 5.75D-01 ITU= 1 1 1 1 -1 1 0 0 Eigenvalues --- 0.00176 0.00776 0.01054 0.01669 0.01780 Eigenvalues --- 0.01870 0.01918 0.01955 0.02183 0.02256 Eigenvalues --- 0.02333 0.02629 0.03575 0.04272 0.07105 Eigenvalues --- 0.07364 0.07552 0.11758 0.13597 0.15904 Eigenvalues --- 0.15989 0.16000 0.16000 0.16012 0.16033 Eigenvalues --- 0.16163 0.16479 0.17658 0.20404 0.22061 Eigenvalues --- 0.22553 0.23845 0.24675 0.25176 0.32432 Eigenvalues --- 0.32674 0.34241 0.34341 0.34415 0.34424 Eigenvalues --- 0.35083 0.35222 0.35473 0.35683 0.35805 Eigenvalues --- 0.36526 0.39374 0.40976 0.45266 0.45662 Eigenvalues --- 0.48893 0.53954 0.59511 1.06603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-9.49040727D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.41555 -0.29845 -0.29464 0.17754 Iteration 1 RMS(Cart)= 0.00900944 RMS(Int)= 0.00005552 Iteration 2 RMS(Cart)= 0.00005526 RMS(Int)= 0.00000875 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83372 0.00011 0.00046 -0.00005 0.00041 2.83412 R2 2.06671 0.00001 0.00005 0.00001 0.00005 2.06676 R3 2.05330 0.00001 -0.00002 0.00005 0.00002 2.05332 R4 2.06691 -0.00003 0.00000 -0.00013 -0.00013 2.06678 R5 2.74840 -0.00009 -0.00045 -0.00015 -0.00061 2.74779 R6 2.25895 0.00006 0.00002 0.00011 0.00013 2.25908 R7 2.52840 0.00009 0.00012 -0.00007 0.00004 2.52845 R8 1.91741 0.00009 0.00025 0.00013 0.00038 1.91780 R9 2.65374 0.00005 -0.00046 0.00038 -0.00008 2.65365 R10 2.84556 -0.00008 0.00060 -0.00053 0.00007 2.84563 R11 2.59875 -0.00000 0.00027 -0.00014 0.00013 2.59888 R12 2.03628 0.00003 0.00026 -0.00008 0.00018 2.03646 R13 2.70301 0.00005 -0.00015 0.00021 0.00007 2.70308 R14 2.04967 -0.00002 -0.00001 -0.00005 -0.00006 2.04962 R15 2.54195 -0.00007 0.00001 -0.00020 -0.00019 2.54176 R16 2.04433 -0.00001 -0.00001 -0.00001 -0.00002 2.04432 R17 2.79746 0.00014 0.00054 0.00031 0.00085 2.79831 R18 2.04552 0.00001 0.00004 0.00001 0.00005 2.04557 R19 3.79203 -0.00000 -0.00419 0.00147 -0.00272 3.78931 R20 2.06259 0.00003 0.00091 -0.00023 0.00068 2.06326 A1 1.93038 -0.00000 -0.00013 0.00006 -0.00007 1.93031 A2 1.89789 -0.00003 0.00002 -0.00026 -0.00024 1.89765 A3 1.93182 -0.00001 0.00053 -0.00044 0.00009 1.93191 A4 1.91024 -0.00001 -0.00004 -0.00018 -0.00021 1.91003 A5 1.88442 0.00001 -0.00023 0.00033 0.00010 1.88452 A6 1.90896 0.00003 -0.00016 0.00050 0.00034 1.90929 A7 1.96938 0.00002 -0.00027 0.00030 0.00004 1.96942 A8 2.20791 -0.00010 -0.00035 -0.00015 -0.00050 2.20741 A9 2.10589 0.00008 0.00060 -0.00015 0.00046 2.10635 A10 2.24584 0.00011 0.00231 -0.00174 0.00058 2.24642 A11 2.00556 -0.00006 -0.00095 0.00085 -0.00010 2.00546 A12 2.02978 -0.00006 -0.00143 0.00074 -0.00069 2.02909 A13 2.17683 -0.00031 -0.00100 -0.00092 -0.00191 2.17493 A14 2.02790 0.00030 0.00104 0.00071 0.00176 2.02966 A15 2.07834 0.00001 -0.00009 0.00020 0.00009 2.07843 A16 2.08304 0.00008 0.00084 -0.00001 0.00082 2.08386 A17 2.08951 -0.00003 -0.00006 -0.00028 -0.00034 2.08917 A18 2.11061 -0.00005 -0.00076 0.00030 -0.00046 2.11015 A19 2.16486 -0.00010 -0.00025 -0.00036 -0.00062 2.16424 A20 2.05664 0.00003 -0.00008 0.00014 0.00006 2.05670 A21 2.06168 0.00008 0.00034 0.00021 0.00056 2.06224 A22 2.08417 0.00003 -0.00037 0.00035 -0.00002 2.08415 A23 2.08551 0.00004 0.00029 0.00016 0.00045 2.08596 A24 2.11350 -0.00007 0.00008 -0.00051 -0.00043 2.11306 A25 2.11402 0.00006 0.00086 -0.00017 0.00069 2.11471 A26 2.13289 -0.00004 -0.00019 -0.00010 -0.00029 2.13260 A27 2.03625 -0.00002 -0.00065 0.00026 -0.00039 2.03586 A28 2.04080 -0.00008 -0.00048 -0.00009 -0.00061 2.04019 A29 1.88511 0.00003 0.00595 -0.00047 0.00547 1.89058 A30 1.92891 0.00000 -0.00403 -0.00022 -0.00426 1.92465 A31 1.85434 0.00016 0.00226 0.00209 0.00434 1.85868 A32 1.93163 -0.00002 -0.00302 -0.00064 -0.00369 1.92793 A33 1.80577 -0.00009 0.00011 -0.00063 -0.00050 1.80527 D1 1.04869 0.00004 0.00151 0.00048 0.00199 1.05069 D2 -2.09580 -0.00000 0.00006 0.00090 0.00095 -2.09485 D3 -3.13642 0.00001 0.00140 0.00013 0.00153 -3.13489 D4 0.00227 -0.00003 -0.00006 0.00055 0.00049 0.00276 D5 -1.03906 0.00003 0.00154 0.00031 0.00185 -1.03721 D6 2.09963 -0.00001 0.00008 0.00073 0.00081 2.10044 D7 -3.09420 -0.00003 -0.00075 -0.00191 -0.00265 -3.09685 D8 -0.02387 -0.00010 -0.00178 -0.00459 -0.00637 -0.03024 D9 0.05011 0.00001 0.00062 -0.00230 -0.00168 0.04843 D10 3.12043 -0.00006 -0.00041 -0.00498 -0.00540 3.11503 D11 -0.00740 -0.00003 0.00720 -0.00211 0.00510 -0.00230 D12 -3.13294 0.00002 0.00986 -0.00111 0.00874 -3.12419 D13 -3.07689 0.00004 0.00823 0.00060 0.00884 -3.06805 D14 0.08076 0.00009 0.01089 0.00159 0.01248 0.09324 D15 -3.09504 0.00007 -0.00551 0.00057 -0.00496 -3.10000 D16 0.03904 0.00007 -0.00336 0.00195 -0.00142 0.03762 D17 0.03007 0.00001 -0.00822 -0.00045 -0.00868 0.02139 D18 -3.11904 0.00001 -0.00607 0.00093 -0.00514 -3.12418 D19 3.07473 -0.00011 0.00860 -0.00183 0.00676 3.08150 D20 -1.11972 0.00007 0.01578 0.00047 0.01626 -1.10346 D21 0.84418 -0.00001 0.01711 -0.00065 0.01644 0.86063 D22 -0.05176 -0.00006 0.01111 -0.00089 0.01022 -0.04155 D23 2.03697 0.00012 0.01829 0.00141 0.01971 2.05668 D24 -2.28231 0.00004 0.01961 0.00030 0.01990 -2.26242 D25 0.00719 0.00005 0.00116 0.00252 0.00368 0.01087 D26 -3.13744 0.00003 0.00487 -0.00061 0.00426 -3.13318 D27 -3.12679 0.00004 -0.00103 0.00113 0.00009 -3.12670 D28 0.01177 0.00003 0.00269 -0.00201 0.00067 0.01244 D29 -0.02165 -0.00005 0.00304 -0.00317 -0.00012 -0.02177 D30 3.12442 -0.00005 0.00230 -0.00250 -0.00019 3.12423 D31 3.12299 -0.00003 -0.00068 -0.00002 -0.00070 3.12229 D32 -0.01413 -0.00003 -0.00142 0.00064 -0.00077 -0.01490 D33 -0.00341 -0.00001 0.00035 0.00163 0.00198 -0.00143 D34 -3.13699 -0.00000 -0.00250 0.00187 -0.00063 -3.13762 D35 3.13363 -0.00001 0.00110 0.00096 0.00206 3.13569 D36 0.00005 0.00000 -0.00175 0.00120 -0.00055 -0.00050 D37 0.03854 0.00006 -0.00715 0.00026 -0.00690 0.03165 D38 -2.06651 -0.00006 -0.01624 -0.00066 -0.01691 -2.08343 D39 2.26778 -0.00003 -0.01615 -0.00072 -0.01687 2.25091 D40 -3.11064 0.00005 -0.00445 0.00003 -0.00443 -3.11506 D41 1.06749 -0.00006 -0.01354 -0.00089 -0.01444 1.05305 D42 -0.88140 -0.00004 -0.01345 -0.00095 -0.01439 -0.89580 Item Value Threshold Converged? Maximum Force 0.000311 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.038422 0.001800 NO RMS Displacement 0.009007 0.001200 NO Predicted change in Energy=-4.672396D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055163 -0.079150 -0.025612 2 6 0 -0.008400 0.066865 1.465662 3 7 0 1.295364 -0.044651 2.099757 4 6 0 1.597770 -0.011061 3.402699 5 6 0 0.659730 0.148441 4.435445 6 6 0 1.095117 0.217224 5.738159 7 6 0 2.470044 0.148861 6.126706 8 6 0 3.415356 -0.016506 5.184275 9 6 0 3.057662 -0.130829 3.751879 10 35 0 3.705494 -1.928873 3.145046 11 1 0 3.648075 0.566507 3.154190 12 1 0 4.468219 -0.077775 5.428120 13 1 0 2.732658 0.226776 7.173256 14 1 0 0.348457 0.332545 6.516349 15 1 0 -0.389056 0.218952 4.197963 16 1 0 2.064724 -0.231827 1.464950 17 8 0 -0.990423 0.259207 2.119683 18 1 0 0.461119 -1.057065 -0.299525 19 1 0 -0.948681 0.021524 -0.429099 20 1 0 0.700612 0.688466 -0.461877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499753 0.000000 3 N 2.460992 1.454068 0.000000 4 C 3.759999 2.517532 1.337997 0.000000 5 C 4.507586 3.045105 2.428323 1.404252 0.000000 6 C 5.864333 4.415268 3.653306 2.399823 1.375266 7 C 6.613219 5.279654 4.199243 2.864725 2.477418 8 C 6.199818 5.055406 3.742914 2.545124 2.860319 9 C 4.825672 3.829701 2.417153 1.505841 2.509050 10 Br 5.176819 4.538315 3.232901 2.861274 3.906026 11 H 4.841181 4.058396 2.649640 2.144549 3.278201 12 H 7.015573 5.980144 4.598490 3.513724 3.942229 13 H 7.686759 6.333687 5.280139 3.944823 3.434934 14 H 6.561461 5.070244 4.532681 3.372487 2.112095 15 H 4.257321 2.762879 2.703558 2.152401 1.077646 16 H 2.506675 2.094531 1.014854 2.005406 3.307938 17 O 2.410400 1.195453 2.305981 2.901366 2.845704 18 H 1.093685 2.144656 2.734502 4.011554 4.890055 19 H 1.086572 2.115728 3.381602 4.600886 5.125123 20 H 1.093693 2.145807 2.730047 4.028545 4.927176 6 7 8 9 10 6 C 0.000000 7 C 1.430408 0.000000 8 C 2.396857 1.345042 0.000000 9 C 2.813900 2.462382 1.480801 0.000000 10 Br 4.259582 3.838439 2.810655 2.005217 0.000000 11 H 3.649176 3.224598 2.124925 1.091832 2.496058 12 H 3.400142 2.128870 1.082468 2.191408 3.036568 13 H 2.177414 1.081805 2.116910 3.455333 4.671157 14 H 1.084611 2.164878 3.361864 3.898308 5.267770 15 H 2.138920 3.449553 3.937232 3.493022 4.742059 16 H 4.404781 4.694803 3.962820 2.495230 2.897380 17 O 4.176675 5.295588 5.373884 4.382145 5.281165 18 H 6.203176 6.840065 6.315246 4.900390 4.811557 19 H 6.500037 7.394760 7.110290 5.792631 6.183842 20 H 6.230421 6.843354 6.304431 4.897211 5.374911 11 12 13 14 15 11 H 0.000000 12 H 2.501698 0.000000 13 H 4.135975 2.480004 0.000000 14 H 4.716601 4.280776 2.475303 0.000000 15 H 4.184338 5.019408 4.312485 2.435517 0.000000 16 H 2.449055 4.637590 5.765518 5.364766 3.700486 17 O 4.762385 6.391877 6.277021 4.596592 2.163912 18 H 4.972004 7.058455 7.915212 6.957000 4.751675 19 H 5.853814 7.978702 8.449271 7.072380 4.664961 20 H 4.666729 7.033780 7.914393 6.996165 4.808526 16 17 18 19 20 16 H 0.000000 17 O 3.162865 0.000000 18 H 2.523081 3.113216 0.000000 19 H 3.568223 2.560180 1.779798 0.000000 20 H 2.533852 3.115816 1.769348 1.779340 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 3.646212 -1.271487 0.282622 2 6 0 2.798931 -0.064940 0.007632 3 7 0 1.407761 -0.254075 0.386034 4 6 0 0.378702 0.588375 0.239232 5 6 0 0.470332 1.867493 -0.332943 6 6 0 -0.648824 2.665009 -0.386010 7 6 0 -1.929237 2.281496 0.123427 8 6 0 -2.084018 1.063171 0.671939 9 6 0 -0.952784 0.111331 0.756078 10 35 0 -1.492863 -1.509105 -0.294349 11 1 0 -0.849112 -0.269279 1.774157 12 1 0 -3.033194 0.725347 1.067762 13 1 0 -2.758060 2.973633 0.057846 14 1 0 -0.551370 3.644997 -0.840440 15 1 0 1.414757 2.212613 -0.720596 16 1 0 1.186551 -1.172965 0.755678 17 8 0 3.167410 0.969498 -0.464882 18 1 0 3.277638 -2.136067 -0.276664 19 1 0 4.668110 -1.055829 -0.017139 20 1 0 3.625417 -1.523922 1.346581 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0317688 0.5990163 0.4014095 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 855.7359994934 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= 1.38D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147296/Gau-2842334.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 0.000084 0.000238 0.001938 Ang= 0.22 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3014.25366359 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004822 0.000058334 -0.000045793 2 6 0.000066495 -0.000084115 0.000026696 3 7 -0.000016396 0.000101900 -0.000065011 4 6 0.000131315 -0.000084808 -0.000033135 5 6 -0.000065555 0.000068327 0.000185324 6 6 -0.000064668 0.000055704 -0.000058881 7 6 0.000047470 -0.000019298 -0.000063770 8 6 -0.000002699 0.000045855 0.000001965 9 6 -0.000086766 -0.000020995 0.000134378 10 35 -0.000031740 0.000026556 -0.000078849 11 1 0.000036354 -0.000024927 0.000000818 12 1 -0.000004380 -0.000022619 0.000010696 13 1 0.000020602 0.000029784 0.000001176 14 1 0.000003281 -0.000033575 -0.000000857 15 1 0.000037235 -0.000041448 0.000002281 16 1 0.000003698 -0.000029810 0.000006463 17 8 -0.000067406 0.000009547 -0.000048568 18 1 -0.000014310 -0.000007879 -0.000003839 19 1 -0.000003654 -0.000017218 0.000010110 20 1 0.000006301 -0.000009317 0.000018796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185324 RMS 0.000053577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000163085 RMS 0.000045319 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -5.89D-06 DEPred=-4.67D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 5.68D-02 DXNew= 9.6692D-01 1.7029D-01 Trust test= 1.26D+00 RLast= 5.68D-02 DXMaxT set to 5.75D-01 ITU= 1 1 1 1 1 -1 1 0 0 Eigenvalues --- 0.00160 0.00775 0.00992 0.01652 0.01685 Eigenvalues --- 0.01851 0.01895 0.02057 0.02174 0.02260 Eigenvalues --- 0.02332 0.02610 0.03475 0.04274 0.06917 Eigenvalues --- 0.07362 0.07541 0.11729 0.13633 0.15760 Eigenvalues --- 0.15984 0.16000 0.16001 0.16006 0.16038 Eigenvalues --- 0.16143 0.16479 0.17302 0.20550 0.22145 Eigenvalues --- 0.22597 0.23842 0.24714 0.25097 0.32456 Eigenvalues --- 0.32840 0.34292 0.34392 0.34415 0.34792 Eigenvalues --- 0.35092 0.35221 0.35472 0.35683 0.35806 Eigenvalues --- 0.36882 0.39605 0.41227 0.45238 0.46351 Eigenvalues --- 0.49016 0.53957 0.60017 1.06595 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-1.22633089D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25496 -0.11193 -0.28339 0.16691 -0.02655 Iteration 1 RMS(Cart)= 0.00160943 RMS(Int)= 0.00000800 Iteration 2 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000781 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83412 0.00002 0.00023 -0.00007 0.00016 2.83428 R2 2.06676 0.00000 0.00003 -0.00001 0.00002 2.06679 R3 2.05332 -0.00000 0.00002 -0.00003 -0.00001 2.05332 R4 2.06678 -0.00001 -0.00008 0.00002 -0.00006 2.06672 R5 2.74779 0.00002 -0.00011 -0.00000 -0.00012 2.74767 R6 2.25908 0.00003 0.00004 0.00000 0.00004 2.25912 R7 2.52845 0.00010 -0.00010 0.00024 0.00014 2.52859 R8 1.91780 0.00000 0.00018 -0.00012 0.00007 1.91786 R9 2.65365 0.00013 -0.00000 0.00025 0.00025 2.65390 R10 2.84563 -0.00007 -0.00053 0.00033 -0.00020 2.84543 R11 2.59888 -0.00006 0.00008 -0.00021 -0.00012 2.59875 R12 2.03646 -0.00004 0.00007 -0.00011 -0.00004 2.03642 R13 2.70308 0.00005 0.00001 0.00017 0.00018 2.70326 R14 2.04962 -0.00001 -0.00003 -0.00001 -0.00003 2.04958 R15 2.54176 -0.00006 0.00002 -0.00016 -0.00014 2.54162 R16 2.04432 0.00001 -0.00001 0.00003 0.00002 2.04434 R17 2.79831 -0.00004 0.00039 -0.00045 -0.00006 2.79825 R18 2.04557 -0.00000 0.00001 -0.00000 0.00001 2.04558 R19 3.78931 -0.00001 -0.00089 0.00051 -0.00038 3.78893 R20 2.06326 0.00000 0.00014 -0.00003 0.00011 2.06337 A1 1.93031 0.00001 0.00004 0.00004 0.00008 1.93039 A2 1.89765 -0.00001 -0.00013 -0.00002 -0.00015 1.89750 A3 1.93191 -0.00002 -0.00002 -0.00007 -0.00009 1.93182 A4 1.91003 -0.00001 -0.00013 -0.00006 -0.00019 1.90984 A5 1.88452 0.00001 0.00009 0.00000 0.00009 1.88461 A6 1.90929 0.00002 0.00016 0.00011 0.00027 1.90957 A7 1.96942 -0.00003 -0.00001 -0.00001 -0.00003 1.96939 A8 2.20741 -0.00007 -0.00027 0.00001 -0.00026 2.20715 A9 2.10635 0.00010 0.00028 0.00000 0.00028 2.10663 A10 2.24642 0.00016 0.00030 0.00026 0.00055 2.24697 A11 2.00546 -0.00008 -0.00017 -0.00012 -0.00028 2.00517 A12 2.02909 -0.00009 -0.00026 -0.00015 -0.00041 2.02868 A13 2.17493 0.00014 -0.00028 0.00026 -0.00002 2.17491 A14 2.02966 -0.00011 0.00009 0.00002 0.00010 2.02976 A15 2.07843 -0.00003 0.00018 -0.00028 -0.00008 2.07835 A16 2.08386 -0.00002 0.00022 -0.00019 0.00005 2.08391 A17 2.08917 -0.00000 -0.00006 -0.00006 -0.00013 2.08905 A18 2.11015 0.00002 -0.00016 0.00025 0.00008 2.11023 A19 2.16424 -0.00001 -0.00034 0.00019 -0.00014 2.16410 A20 2.05670 0.00001 0.00009 -0.00006 0.00003 2.05673 A21 2.06224 0.00000 0.00025 -0.00013 0.00011 2.06235 A22 2.08415 0.00003 -0.00003 0.00017 0.00014 2.08429 A23 2.08596 0.00000 0.00016 -0.00003 0.00013 2.08609 A24 2.11306 -0.00003 -0.00013 -0.00014 -0.00028 2.11279 A25 2.11471 -0.00002 0.00026 -0.00037 -0.00011 2.11461 A26 2.13260 0.00000 -0.00010 0.00010 -0.00000 2.13259 A27 2.03586 0.00002 -0.00015 0.00027 0.00011 2.03598 A28 2.04019 0.00005 -0.00036 0.00049 0.00018 2.04037 A29 1.89058 -0.00011 0.00070 -0.00042 0.00028 1.89086 A30 1.92465 0.00002 -0.00079 0.00034 -0.00044 1.92421 A31 1.85868 0.00012 0.00131 0.00027 0.00159 1.86027 A32 1.92793 -0.00004 -0.00034 -0.00057 -0.00089 1.92704 A33 1.80527 -0.00003 -0.00051 -0.00019 -0.00072 1.80455 D1 1.05069 0.00002 0.00089 0.00016 0.00105 1.05174 D2 -2.09485 -0.00000 0.00007 0.00027 0.00034 -2.09451 D3 -3.13489 0.00000 0.00067 0.00009 0.00076 -3.13413 D4 0.00276 -0.00001 -0.00016 0.00021 0.00005 0.00282 D5 -1.03721 0.00001 0.00077 0.00018 0.00095 -1.03626 D6 2.10044 -0.00000 -0.00005 0.00029 0.00024 2.10068 D7 -3.09685 -0.00001 -0.00133 -0.00018 -0.00151 -3.09836 D8 -0.03024 -0.00003 -0.00352 -0.00031 -0.00383 -0.03407 D9 0.04843 0.00001 -0.00055 -0.00029 -0.00084 0.04758 D10 3.11503 -0.00002 -0.00274 -0.00042 -0.00316 3.11187 D11 -0.00230 -0.00003 0.00034 -0.00110 -0.00076 -0.00305 D12 -3.12419 -0.00003 0.00092 -0.00135 -0.00043 -3.12462 D13 -3.06805 -0.00000 0.00255 -0.00097 0.00159 -3.06647 D14 0.09324 -0.00000 0.00313 -0.00122 0.00191 0.09515 D15 -3.10000 0.00003 -0.00064 0.00038 -0.00026 -3.10025 D16 0.03762 0.00003 0.00043 0.00046 0.00089 0.03851 D17 0.02139 0.00003 -0.00124 0.00065 -0.00059 0.02080 D18 -3.12418 0.00003 -0.00016 0.00072 0.00055 -3.12363 D19 3.08150 -0.00002 0.00097 0.00016 0.00114 3.08263 D20 -1.10346 0.00008 0.00306 0.00052 0.00357 -1.09990 D21 0.86063 -0.00001 0.00239 0.00024 0.00264 0.86326 D22 -0.04155 -0.00002 0.00152 -0.00008 0.00144 -0.04010 D23 2.05668 0.00008 0.00361 0.00028 0.00387 2.06055 D24 -2.26242 -0.00001 0.00294 -0.00000 0.00295 -2.25947 D25 0.01087 -0.00002 0.00069 -0.00067 0.00002 0.01089 D26 -3.13318 0.00000 0.00148 -0.00028 0.00120 -3.13198 D27 -3.12670 -0.00002 -0.00040 -0.00074 -0.00114 -3.12784 D28 0.01244 0.00000 0.00039 -0.00035 0.00004 0.01249 D29 -0.02177 -0.00001 -0.00041 0.00003 -0.00039 -0.02215 D30 3.12423 -0.00000 -0.00037 0.00014 -0.00023 3.12400 D31 3.12229 -0.00003 -0.00120 -0.00037 -0.00158 3.12071 D32 -0.01490 -0.00002 -0.00116 -0.00025 -0.00142 -0.01632 D33 -0.00143 0.00003 0.00074 0.00059 0.00133 -0.00010 D34 -3.13762 0.00003 -0.00016 0.00074 0.00059 -3.13704 D35 3.13569 0.00001 0.00070 0.00047 0.00117 3.13685 D36 -0.00050 0.00002 -0.00020 0.00063 0.00043 -0.00008 D37 0.03165 -0.00001 -0.00129 -0.00055 -0.00184 0.02981 D38 -2.08343 0.00001 -0.00301 -0.00054 -0.00355 -2.08698 D39 2.25091 0.00001 -0.00293 -0.00019 -0.00312 2.24779 D40 -3.11506 -0.00001 -0.00044 -0.00070 -0.00114 -3.11620 D41 1.05305 0.00001 -0.00216 -0.00069 -0.00285 1.05020 D42 -0.89580 0.00001 -0.00208 -0.00033 -0.00242 -0.89822 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.008646 0.001800 NO RMS Displacement 0.001609 0.001200 NO Predicted change in Energy=-5.817674D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055687 -0.079013 -0.025863 2 6 0 -0.008714 0.065684 1.465590 3 7 0 1.294796 -0.045319 2.100157 4 6 0 1.597487 -0.011126 3.403095 5 6 0 0.659628 0.149593 4.435998 6 6 0 1.095165 0.218597 5.738581 7 6 0 2.470215 0.149302 6.126875 8 6 0 3.415231 -0.017652 5.184535 9 6 0 3.057276 -0.131124 3.752170 10 35 0 3.706630 -1.926741 3.140470 11 1 0 3.647163 0.567798 3.155709 12 1 0 4.468025 -0.080189 5.428380 13 1 0 2.733282 0.227651 7.173290 14 1 0 0.348614 0.333708 6.516883 15 1 0 -0.389174 0.219765 4.198584 16 1 0 2.063939 -0.234800 1.465716 17 8 0 -0.991304 0.257348 2.118993 18 1 0 0.461571 -1.056766 -0.300505 19 1 0 -0.947994 0.021989 -0.429661 20 1 0 0.701485 0.688924 -0.460969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499838 0.000000 3 N 2.460993 1.454006 0.000000 4 C 3.760254 2.517877 1.338073 0.000000 5 C 4.508349 3.045825 2.428494 1.404386 0.000000 6 C 5.864972 4.415924 3.653442 2.399916 1.375201 7 C 6.613490 5.280119 4.199279 2.864676 2.477356 8 C 6.199883 5.055779 3.743047 2.545146 2.860355 9 C 4.825535 3.829814 2.417198 1.505735 2.509012 10 Br 5.173891 4.536382 3.230936 2.861300 3.908168 11 H 4.841432 4.058825 2.650233 2.144184 3.277103 12 H 7.015518 5.980483 4.598659 3.513764 3.942272 13 H 7.687091 6.334242 5.280193 3.944796 3.434953 14 H 6.562292 5.071005 4.532813 3.372576 2.112039 15 H 4.258300 2.763648 2.703594 2.152425 1.077625 16 H 2.506423 2.094321 1.014889 2.005254 3.307933 17 O 2.410340 1.195473 2.306125 2.902211 2.847051 18 H 1.093696 2.144797 2.735044 4.012521 4.891727 19 H 1.086568 2.115687 3.381511 4.601151 5.125951 20 H 1.093664 2.145796 2.729560 4.027888 4.926755 6 7 8 9 10 6 C 0.000000 7 C 1.430502 0.000000 8 C 2.396975 1.344966 0.000000 9 C 2.813897 2.462215 1.480769 0.000000 10 Br 4.262910 3.841522 2.812070 2.005013 0.000000 11 H 3.647720 3.223069 2.124307 1.091890 2.495294 12 H 3.400247 2.128804 1.082472 2.191458 3.037105 13 H 2.177591 1.081817 2.116689 3.455105 4.674660 14 H 1.084594 2.165018 3.361956 3.898276 5.271249 15 H 2.138892 3.449548 3.937254 3.492911 4.743701 16 H 4.404710 4.694571 3.962670 2.495062 2.892386 17 O 4.178070 5.296876 5.375009 4.382827 5.280553 18 H 6.204721 6.841087 6.315817 4.900885 4.809114 19 H 6.500798 7.395169 7.110451 5.792525 6.181336 20 H 6.229817 6.842462 6.303601 4.896200 5.370565 11 12 13 14 15 11 H 0.000000 12 H 2.501746 0.000000 13 H 4.134227 2.479679 0.000000 14 H 4.715158 4.280852 2.475634 0.000000 15 H 4.183388 5.019438 4.312618 2.435534 0.000000 16 H 2.450885 4.637481 5.765265 5.364684 3.700400 17 O 4.763038 6.392983 6.278482 4.598113 2.165333 18 H 4.973191 7.058718 7.916314 6.958661 4.753430 19 H 5.853910 7.978744 8.449791 7.073390 4.666053 20 H 4.666053 7.032979 7.913462 6.995793 4.808439 16 17 18 19 20 16 H 0.000000 17 O 3.162830 0.000000 18 H 2.522450 3.113152 0.000000 19 H 3.567932 2.559865 1.779682 0.000000 20 H 2.534100 3.115766 1.769391 1.779485 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 3.645166 -1.270706 0.283693 2 6 0 2.798111 -0.064200 0.007364 3 7 0 1.406738 -0.253024 0.384936 4 6 0 0.377611 0.589553 0.238647 5 6 0 0.469522 1.869665 -0.331584 6 6 0 -0.649670 2.667022 -0.384580 7 6 0 -1.930527 2.282338 0.123120 8 6 0 -2.085742 1.063086 0.669257 9 6 0 -0.954067 0.111881 0.754109 10 35 0 -1.490781 -1.511098 -0.293725 11 1 0 -0.851000 -0.267442 1.772792 12 1 0 -3.035390 0.724317 1.063150 13 1 0 -2.759538 2.974317 0.058057 14 1 0 -0.552240 3.647240 -0.838476 15 1 0 1.414045 2.215036 -0.718715 16 1 0 1.184771 -1.172915 0.751720 17 8 0 3.167414 0.970060 -0.464946 18 1 0 3.277606 -2.135404 -0.276099 19 1 0 4.667385 -1.054885 -0.014837 20 1 0 3.622806 -1.522967 1.347632 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0305439 0.5994793 0.4013280 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 855.7027377662 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= 1.38D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147296/Gau-2842334.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000068 0.000105 -0.000240 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) = -3014.25366436 A.U. after 9 cycles NFock= 9 Conv=0.50D-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 0.000000674 0.000000862 0.000007855 2 6 -0.000003832 0.000007610 -0.000006692 3 7 0.000052368 0.000012686 0.000005557 4 6 -0.000028803 -0.000035590 -0.000055410 5 6 -0.000029112 0.000035859 0.000076248 6 6 -0.000013179 -0.000019202 -0.000049459 7 6 0.000014660 -0.000000254 0.000001787 8 6 -0.000001357 0.000006569 -0.000046843 9 6 0.000007690 0.000006899 0.000055134 10 35 -0.000004401 -0.000010668 -0.000018657 11 1 0.000013302 0.000001730 0.000001189 12 1 -0.000006059 -0.000012349 0.000003151 13 1 -0.000010168 0.000013582 0.000005901 14 1 0.000006597 0.000011848 0.000009171 15 1 0.000004484 -0.000013804 -0.000013237 16 1 0.000001774 0.000011044 0.000007560 17 8 -0.000005951 -0.000009823 0.000012381 18 1 -0.000002932 -0.000001656 -0.000001544 19 1 -0.000000249 -0.000002886 0.000001268 20 1 0.000004494 -0.000002457 0.000004638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076248 RMS 0.000021291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041660 RMS 0.000012735 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 Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -7.66D-07 DEPred=-5.82D-07 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.20D-02 DXMaxT set to 5.75D-01 ITU= 0 1 1 1 1 1 -1 1 0 0 Eigenvalues --- 0.00151 0.00761 0.00879 0.01495 0.01695 Eigenvalues --- 0.01848 0.01954 0.02040 0.02158 0.02266 Eigenvalues --- 0.02313 0.02615 0.03493 0.04206 0.06732 Eigenvalues --- 0.07363 0.07531 0.11685 0.13639 0.15797 Eigenvalues --- 0.15970 0.15995 0.16000 0.16013 0.16079 Eigenvalues --- 0.16109 0.16442 0.16629 0.21093 0.22083 Eigenvalues --- 0.22754 0.23854 0.24779 0.25096 0.32583 Eigenvalues --- 0.32995 0.34335 0.34392 0.34411 0.35053 Eigenvalues --- 0.35221 0.35244 0.35475 0.35685 0.35805 Eigenvalues --- 0.37490 0.39958 0.41595 0.45256 0.46737 Eigenvalues --- 0.48893 0.53938 0.62701 1.06548 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 RFO step: Lambda=-1.67847111D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.42318 -0.43946 -0.09476 0.14785 -0.03897 RFO-DIIS coefs: 0.00217 Iteration 1 RMS(Cart)= 0.00128948 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83428 -0.00001 -0.00003 -0.00001 -0.00003 2.83425 R2 2.06679 0.00000 -0.00000 0.00001 0.00000 2.06679 R3 2.05332 -0.00000 -0.00001 0.00000 -0.00000 2.05332 R4 2.06672 -0.00000 -0.00001 0.00000 -0.00001 2.06672 R5 2.74767 -0.00000 0.00001 0.00001 0.00002 2.74769 R6 2.25912 0.00001 0.00001 0.00000 0.00001 2.25913 R7 2.52859 -0.00004 0.00011 -0.00018 -0.00007 2.52852 R8 1.91786 -0.00001 -0.00004 0.00002 -0.00002 1.91784 R9 2.65390 0.00004 0.00017 -0.00002 0.00014 2.65405 R10 2.84543 0.00001 0.00001 -0.00005 -0.00005 2.84538 R11 2.59875 -0.00004 -0.00011 0.00001 -0.00010 2.59865 R12 2.03642 -0.00000 -0.00005 0.00004 -0.00002 2.03640 R13 2.70326 0.00001 0.00009 -0.00005 0.00004 2.70330 R14 2.04958 0.00000 -0.00001 0.00002 0.00001 2.04959 R15 2.54162 0.00001 -0.00008 0.00009 0.00001 2.54163 R16 2.04434 0.00000 0.00001 0.00000 0.00002 2.04435 R17 2.79825 -0.00004 -0.00019 -0.00000 -0.00019 2.79806 R18 2.04558 -0.00000 -0.00000 -0.00002 -0.00002 2.04556 R19 3.78893 0.00001 0.00059 -0.00028 0.00031 3.78924 R20 2.06337 0.00001 -0.00009 0.00008 -0.00001 2.06336 A1 1.93039 0.00000 0.00004 -0.00003 0.00001 1.93040 A2 1.89750 -0.00000 -0.00004 0.00003 -0.00001 1.89748 A3 1.93182 -0.00001 -0.00010 0.00006 -0.00004 1.93178 A4 1.90984 -0.00000 -0.00006 0.00001 -0.00005 1.90979 A5 1.88461 0.00000 0.00005 -0.00003 0.00001 1.88462 A6 1.90957 0.00001 0.00011 -0.00003 0.00008 1.90964 A7 1.96939 0.00000 0.00002 -0.00003 -0.00000 1.96939 A8 2.20715 0.00001 -0.00003 0.00004 0.00001 2.20716 A9 2.10663 -0.00001 0.00001 -0.00002 -0.00001 2.10662 A10 2.24697 -0.00004 -0.00002 -0.00014 -0.00016 2.24682 A11 2.00517 0.00003 -0.00002 0.00010 0.00008 2.00526 A12 2.02868 0.00001 0.00001 0.00003 0.00004 2.02872 A13 2.17491 0.00001 0.00003 0.00007 0.00010 2.17501 A14 2.02976 -0.00002 0.00007 -0.00019 -0.00012 2.02964 A15 2.07835 0.00000 -0.00010 0.00012 0.00001 2.07836 A16 2.08391 -0.00002 -0.00010 -0.00001 -0.00011 2.08380 A17 2.08905 -0.00001 -0.00004 -0.00003 -0.00007 2.08898 A18 2.11023 0.00002 0.00013 0.00004 0.00017 2.11040 A19 2.16410 0.00001 0.00003 -0.00001 0.00003 2.16413 A20 2.05673 0.00001 -0.00000 0.00008 0.00009 2.05681 A21 2.06235 -0.00001 -0.00004 -0.00008 -0.00011 2.06224 A22 2.08429 0.00001 0.00012 -0.00008 0.00004 2.08433 A23 2.08609 -0.00002 0.00000 -0.00011 -0.00011 2.08598 A24 2.11279 0.00001 -0.00012 0.00019 0.00007 2.11286 A25 2.11461 -0.00000 -0.00020 0.00014 -0.00006 2.11455 A26 2.13259 -0.00000 0.00003 -0.00004 -0.00000 2.13259 A27 2.03598 0.00000 0.00016 -0.00010 0.00006 2.03604 A28 2.04037 0.00000 0.00022 -0.00016 0.00006 2.04043 A29 1.89086 -0.00002 -0.00066 0.00010 -0.00056 1.89030 A30 1.92421 0.00001 0.00044 -0.00004 0.00040 1.92461 A31 1.86027 0.00003 0.00013 -0.00006 0.00007 1.86034 A32 1.92704 -0.00001 -0.00002 0.00017 0.00015 1.92719 A33 1.80455 -0.00000 -0.00021 0.00002 -0.00019 1.80436 D1 1.05174 -0.00000 0.00012 0.00002 0.00014 1.05188 D2 -2.09451 0.00001 0.00010 0.00027 0.00036 -2.09414 D3 -3.13413 -0.00000 0.00006 0.00003 0.00008 -3.13404 D4 0.00282 0.00000 0.00003 0.00028 0.00030 0.00312 D5 -1.03626 -0.00000 0.00010 0.00004 0.00015 -1.03612 D6 2.10068 0.00001 0.00008 0.00029 0.00037 2.10105 D7 -3.09836 0.00000 -0.00043 0.00026 -0.00017 -3.09852 D8 -0.03407 -0.00000 -0.00088 0.00014 -0.00074 -0.03481 D9 0.04758 -0.00000 -0.00040 0.00003 -0.00037 0.04721 D10 3.11187 -0.00001 -0.00086 -0.00009 -0.00095 3.11092 D11 -0.00305 -0.00002 -0.00152 -0.00030 -0.00182 -0.00488 D12 -3.12462 -0.00001 -0.00143 -0.00019 -0.00161 -3.12624 D13 -3.06647 -0.00001 -0.00106 -0.00018 -0.00124 -3.06771 D14 0.09515 -0.00001 -0.00097 -0.00007 -0.00103 0.09412 D15 -3.10025 0.00001 0.00096 0.00025 0.00121 -3.09904 D16 0.03851 0.00001 0.00095 0.00002 0.00098 0.03948 D17 0.02080 0.00001 0.00087 0.00013 0.00100 0.02179 D18 -3.12363 0.00000 0.00086 -0.00010 0.00076 -3.12287 D19 3.08263 -0.00001 -0.00107 -0.00003 -0.00110 3.08154 D20 -1.09990 0.00001 -0.00126 -0.00014 -0.00141 -1.10130 D21 0.86326 -0.00000 -0.00164 -0.00008 -0.00172 0.86154 D22 -0.04010 -0.00000 -0.00098 0.00008 -0.00090 -0.04101 D23 2.06055 0.00001 -0.00118 -0.00004 -0.00121 2.05934 D24 -2.25947 0.00000 -0.00155 0.00002 -0.00153 -2.26100 D25 0.01089 -0.00000 -0.00018 -0.00019 -0.00037 0.01052 D26 -3.13198 -0.00001 -0.00029 -0.00029 -0.00058 -3.13255 D27 -3.12784 -0.00000 -0.00016 0.00003 -0.00013 -3.12797 D28 0.01249 -0.00001 -0.00028 -0.00006 -0.00034 0.01214 D29 -0.02215 -0.00001 -0.00044 0.00004 -0.00040 -0.02255 D30 3.12400 -0.00000 -0.00033 -0.00005 -0.00038 3.12362 D31 3.12071 0.00000 -0.00032 0.00013 -0.00019 3.12052 D32 -0.01632 0.00000 -0.00021 0.00004 -0.00017 -0.01649 D33 -0.00010 0.00001 0.00029 0.00018 0.00047 0.00037 D34 -3.13704 0.00001 0.00056 -0.00008 0.00048 -3.13656 D35 3.13685 0.00001 0.00018 0.00027 0.00045 3.13730 D36 -0.00008 0.00001 0.00045 0.00001 0.00046 0.00038 D37 0.02981 -0.00001 0.00040 -0.00024 0.00016 0.02997 D38 -2.08698 0.00000 0.00100 -0.00021 0.00079 -2.08618 D39 2.24779 0.00000 0.00119 -0.00028 0.00091 2.24870 D40 -3.11620 -0.00001 0.00014 0.00001 0.00015 -3.11605 D41 1.05020 0.00000 0.00075 0.00004 0.00078 1.05099 D42 -0.89822 0.00000 0.00093 -0.00004 0.00090 -0.89732 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006119 0.001800 NO RMS Displacement 0.001289 0.001200 NO Predicted change in Energy=-7.559324D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055864 -0.078304 -0.025876 2 6 0 -0.008728 0.064793 1.465704 3 7 0 1.294969 -0.044884 2.100141 4 6 0 1.597439 -0.011350 3.403110 5 6 0 0.659510 0.149237 4.436073 6 6 0 1.095217 0.218945 5.738505 7 6 0 2.470350 0.150110 6.126665 8 6 0 3.415284 -0.017572 5.184362 9 6 0 3.057171 -0.131712 3.752194 10 35 0 3.704694 -1.928549 3.141594 11 1 0 3.647740 0.566046 3.155056 12 1 0 4.468066 -0.080233 5.428190 13 1 0 2.733448 0.229379 7.173012 14 1 0 0.348842 0.334482 6.516918 15 1 0 -0.389304 0.218949 4.198615 16 1 0 2.064335 -0.233236 1.465653 17 8 0 -0.991618 0.254110 2.119350 18 1 0 0.463080 -1.055223 -0.301519 19 1 0 -0.947969 0.021677 -0.429550 20 1 0 0.700619 0.690964 -0.460169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499820 0.000000 3 N 2.460985 1.454017 0.000000 4 C 3.760170 2.517759 1.338036 0.000000 5 C 4.508342 3.045778 2.428594 1.404461 0.000000 6 C 5.864870 4.415799 3.653382 2.399861 1.375147 7 C 6.613295 5.279930 4.199099 2.864576 2.477345 8 C 6.199675 5.055597 3.742846 2.545085 2.860428 9 C 4.825402 3.829672 2.417059 1.505711 2.509064 10 Br 5.173995 4.535583 3.231035 2.860868 3.907174 11 H 4.840980 4.058931 2.649832 2.144447 3.277842 12 H 7.015294 5.980301 4.598445 3.513715 3.942340 13 H 7.686879 6.334033 5.280006 3.944696 3.434891 14 H 6.562346 5.071031 4.532879 3.372595 2.112048 15 H 4.258270 2.763586 2.703697 2.152443 1.077616 16 H 2.506515 2.094376 1.014877 2.005235 3.308053 17 O 2.410335 1.195478 2.306133 2.902021 2.846828 18 H 1.093697 2.144789 2.735105 4.012570 4.892248 19 H 1.086568 2.115661 3.381499 4.601029 5.125870 20 H 1.093661 2.145752 2.729453 4.027711 4.926292 6 7 8 9 10 6 C 0.000000 7 C 1.430523 0.000000 8 C 2.397024 1.344973 0.000000 9 C 2.813833 2.462091 1.480668 0.000000 10 Br 4.262047 3.841233 2.812204 2.005179 0.000000 11 H 3.648295 3.223307 2.124319 1.091884 2.495281 12 H 3.400281 2.128801 1.082464 2.191400 3.037685 13 H 2.177549 1.081825 2.116746 3.455022 4.674644 14 H 1.084598 2.164968 3.361951 3.898216 5.270281 15 H 2.138939 3.449598 3.937325 3.492913 4.742347 16 H 4.404648 4.694341 3.962370 2.494855 2.893724 17 O 4.177846 5.296660 5.374839 4.382663 5.278667 18 H 6.205239 6.841309 6.315626 4.900487 4.808928 19 H 6.500648 7.394954 7.110241 5.792379 6.180915 20 H 6.229131 6.841846 6.303346 4.896339 5.372058 11 12 13 14 15 11 H 0.000000 12 H 2.501549 0.000000 13 H 4.134398 2.479751 0.000000 14 H 4.715768 4.280809 2.475450 0.000000 15 H 4.184162 5.019502 4.312623 2.435720 0.000000 16 H 2.449512 4.637136 5.765039 5.364746 3.700527 17 O 4.763784 6.392836 6.278234 4.598032 2.165032 18 H 4.971769 7.058334 7.916653 6.959556 4.754081 19 H 5.853740 7.978529 8.449551 7.073400 4.665934 20 H 4.665938 7.032864 7.912706 6.995040 4.807807 16 17 18 19 20 16 H 0.000000 17 O 3.162859 0.000000 18 H 2.522415 3.113055 0.000000 19 H 3.568017 2.559848 1.779652 0.000000 20 H 2.534296 3.115836 1.769396 1.779529 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 3.645802 -1.268813 0.285485 2 6 0 2.797820 -0.063441 0.007162 3 7 0 1.406862 -0.252236 0.386319 4 6 0 0.377308 0.589593 0.239071 5 6 0 0.468515 1.869443 -0.332048 6 6 0 -0.650914 2.666405 -0.384583 7 6 0 -1.931372 2.281501 0.124014 8 6 0 -2.086070 1.062196 0.670198 9 6 0 -0.954112 0.111455 0.754697 10 35 0 -1.489884 -1.511277 -0.294317 11 1 0 -0.851059 -0.268634 1.773089 12 1 0 -3.035504 0.723144 1.064340 13 1 0 -2.760469 2.973444 0.059516 14 1 0 -0.554109 3.646622 -0.838627 15 1 0 1.412736 2.214783 -0.719918 16 1 0 1.185520 -1.171617 0.754723 17 8 0 3.166068 0.969910 -0.467967 18 1 0 3.278379 -2.134951 -0.272170 19 1 0 4.667657 -1.053020 -0.014306 20 1 0 3.624334 -1.518760 1.349985 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0305975 0.5995340 0.4014544 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 855.7333244812 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= 1.38D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147296/Gau-2842334.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000028 -0.000009 -0.000191 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3014.25366444 A.U. after 9 cycles NFock= 9 Conv=0.37D-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 -0.000001802 0.000004764 0.000004901 2 6 -0.000009677 -0.000007846 -0.000009340 3 7 0.000009120 0.000008136 0.000008812 4 6 -0.000020272 0.000007124 -0.000008095 5 6 -0.000000752 0.000003826 0.000006678 6 6 -0.000003330 -0.000002246 -0.000010485 7 6 0.000013942 -0.000001158 0.000003618 8 6 -0.000004441 0.000011281 -0.000001334 9 6 0.000016230 -0.000021842 0.000001263 10 35 0.000000854 -0.000003008 0.000002388 11 1 -0.000003953 0.000005567 0.000006296 12 1 0.000000791 -0.000004551 0.000003067 13 1 -0.000003358 -0.000002091 -0.000001146 14 1 0.000000831 0.000005674 0.000001133 15 1 0.000000589 -0.000002883 -0.000001974 16 1 -0.000003123 0.000003098 -0.000001993 17 8 0.000005898 -0.000000868 -0.000000969 18 1 -0.000000589 -0.000001946 0.000000709 19 1 0.000000960 0.000001098 -0.000002145 20 1 0.000002084 -0.000002129 -0.000001385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021842 RMS 0.000006596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018841 RMS 0.000003309 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -8.53D-08 DEPred=-7.56D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 5.56D-03 DXMaxT set to 5.75D-01 ITU= 0 0 1 1 1 1 1 -1 1 0 0 Eigenvalues --- 0.00158 0.00704 0.00918 0.01350 0.01700 Eigenvalues --- 0.01829 0.01870 0.02006 0.02176 0.02281 Eigenvalues --- 0.02312 0.02599 0.03483 0.04209 0.06882 Eigenvalues --- 0.07362 0.07526 0.11625 0.13657 0.15639 Eigenvalues --- 0.15943 0.15996 0.16000 0.16023 0.16035 Eigenvalues --- 0.16115 0.16514 0.16988 0.20029 0.22132 Eigenvalues --- 0.22744 0.23911 0.24886 0.25102 0.32584 Eigenvalues --- 0.33365 0.33941 0.34393 0.34411 0.35059 Eigenvalues --- 0.35221 0.35298 0.35472 0.35693 0.35816 Eigenvalues --- 0.37672 0.40080 0.41814 0.45242 0.47103 Eigenvalues --- 0.48808 0.53988 0.63478 1.06658 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 RFO step: Lambda=-5.34112851D-09. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.08967 -0.03519 -0.06027 0.00579 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013388 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83425 -0.00000 0.00000 -0.00001 -0.00001 2.83424 R2 2.06679 0.00000 0.00000 0.00000 0.00000 2.06679 R3 2.05332 0.00000 -0.00000 0.00000 0.00000 2.05332 R4 2.06672 -0.00000 -0.00000 0.00000 -0.00000 2.06672 R5 2.74769 0.00001 -0.00000 0.00002 0.00002 2.74771 R6 2.25913 -0.00001 0.00000 -0.00001 -0.00000 2.25912 R7 2.52852 0.00000 0.00000 -0.00000 -0.00000 2.52852 R8 1.91784 -0.00000 -0.00000 -0.00000 -0.00000 1.91784 R9 2.65405 -0.00000 0.00003 -0.00001 0.00001 2.65406 R10 2.84538 0.00002 -0.00002 0.00007 0.00005 2.84543 R11 2.59865 -0.00000 -0.00002 0.00000 -0.00002 2.59864 R12 2.03640 -0.00000 -0.00000 0.00000 -0.00000 2.03640 R13 2.70330 0.00001 0.00001 0.00001 0.00002 2.70332 R14 2.04959 0.00000 -0.00000 0.00000 0.00000 2.04959 R15 2.54163 -0.00001 -0.00001 -0.00001 -0.00001 2.54162 R16 2.04435 -0.00000 0.00000 -0.00001 -0.00000 2.04435 R17 2.79806 -0.00000 -0.00003 0.00001 -0.00001 2.79804 R18 2.04556 0.00000 -0.00000 0.00001 0.00000 2.04556 R19 3.78924 0.00000 0.00002 0.00000 0.00003 3.78927 R20 2.06336 -0.00000 0.00000 -0.00000 -0.00000 2.06336 A1 1.93040 -0.00000 0.00001 -0.00002 -0.00002 1.93038 A2 1.89748 0.00000 -0.00001 0.00002 0.00002 1.89750 A3 1.93178 0.00000 -0.00001 0.00002 0.00001 1.93179 A4 1.90979 -0.00000 -0.00001 0.00000 -0.00001 1.90978 A5 1.88462 -0.00000 0.00001 -0.00001 -0.00001 1.88462 A6 1.90964 -0.00000 0.00002 -0.00001 0.00001 1.90965 A7 1.96939 0.00000 -0.00000 0.00001 0.00001 1.96940 A8 2.20716 0.00000 -0.00001 0.00001 0.00000 2.20717 A9 2.10662 -0.00000 0.00001 -0.00002 -0.00001 2.10661 A10 2.24682 0.00000 0.00001 -0.00000 0.00001 2.24683 A11 2.00526 -0.00001 -0.00001 -0.00002 -0.00003 2.00523 A12 2.02872 0.00000 -0.00001 0.00002 0.00001 2.02873 A13 2.17501 0.00000 0.00002 -0.00000 0.00001 2.17502 A14 2.02964 0.00000 -0.00002 0.00002 0.00000 2.02964 A15 2.07836 -0.00001 -0.00000 -0.00001 -0.00002 2.07835 A16 2.08380 -0.00000 -0.00001 0.00000 -0.00001 2.08379 A17 2.08898 -0.00000 -0.00001 -0.00001 -0.00002 2.08896 A18 2.11040 0.00000 0.00002 0.00001 0.00003 2.11043 A19 2.16413 0.00001 -0.00000 0.00002 0.00002 2.16415 A20 2.05681 -0.00000 0.00001 -0.00000 0.00001 2.05682 A21 2.06224 -0.00000 -0.00001 -0.00002 -0.00003 2.06221 A22 2.08433 -0.00000 0.00001 -0.00001 -0.00000 2.08433 A23 2.08598 -0.00000 -0.00001 -0.00001 -0.00002 2.08597 A24 2.11286 0.00000 -0.00001 0.00003 0.00002 2.11288 A25 2.11455 -0.00000 -0.00002 0.00001 -0.00000 2.11454 A26 2.13259 -0.00000 0.00000 -0.00001 -0.00001 2.13258 A27 2.03604 0.00000 0.00001 0.00000 0.00002 2.03606 A28 2.04043 0.00000 0.00002 -0.00001 0.00001 2.04044 A29 1.89030 0.00000 -0.00007 0.00007 0.00001 1.89031 A30 1.92461 -0.00000 0.00004 -0.00006 -0.00002 1.92460 A31 1.86034 -0.00000 0.00007 -0.00003 0.00004 1.86037 A32 1.92719 -0.00000 -0.00001 -0.00005 -0.00006 1.92713 A33 1.80436 0.00000 -0.00005 0.00009 0.00004 1.80440 D1 1.05188 0.00000 0.00006 0.00015 0.00021 1.05209 D2 -2.09414 0.00000 0.00005 0.00015 0.00020 -2.09395 D3 -3.13404 0.00000 0.00004 0.00015 0.00019 -3.13385 D4 0.00312 0.00000 0.00003 0.00015 0.00018 0.00330 D5 -1.03612 0.00000 0.00005 0.00017 0.00022 -1.03590 D6 2.10105 0.00000 0.00004 0.00017 0.00021 2.10126 D7 -3.09852 0.00000 -0.00008 0.00015 0.00007 -3.09846 D8 -0.03481 -0.00000 -0.00024 0.00012 -0.00012 -0.03493 D9 0.04721 0.00000 -0.00007 0.00015 0.00008 0.04729 D10 3.11092 -0.00000 -0.00023 0.00012 -0.00011 3.11082 D11 -0.00488 -0.00000 -0.00023 -0.00012 -0.00035 -0.00523 D12 -3.12624 -0.00001 -0.00022 -0.00015 -0.00037 -3.12660 D13 -3.06771 -0.00000 -0.00008 -0.00008 -0.00016 -3.06787 D14 0.09412 -0.00000 -0.00006 -0.00012 -0.00018 0.09394 D15 -3.09904 0.00000 0.00012 -0.00001 0.00012 -3.09893 D16 0.03948 0.00000 0.00014 -0.00002 0.00013 0.03961 D17 0.02179 0.00000 0.00011 0.00003 0.00014 0.02193 D18 -3.12287 0.00000 0.00013 0.00002 0.00014 -3.12272 D19 3.08154 -0.00000 -0.00008 -0.00001 -0.00009 3.08144 D20 -1.10130 -0.00000 -0.00003 -0.00000 -0.00003 -1.10133 D21 0.86154 0.00000 -0.00011 0.00011 0.00000 0.86155 D22 -0.04101 -0.00000 -0.00006 -0.00005 -0.00011 -0.04111 D23 2.05934 -0.00000 -0.00001 -0.00004 -0.00005 2.05929 D24 -2.26100 0.00000 -0.00009 0.00008 -0.00001 -2.26101 D25 0.01052 -0.00000 -0.00005 -0.00004 -0.00009 0.01043 D26 -3.13255 -0.00000 -0.00001 -0.00011 -0.00012 -3.13267 D27 -3.12797 -0.00000 -0.00007 -0.00003 -0.00010 -3.12807 D28 0.01214 -0.00000 -0.00003 -0.00009 -0.00013 0.01202 D29 -0.02255 0.00000 -0.00006 0.00007 0.00001 -0.02254 D30 3.12362 0.00000 -0.00005 0.00009 0.00005 3.12367 D31 3.12052 0.00000 -0.00010 0.00014 0.00004 3.12056 D32 -0.01649 0.00000 -0.00009 0.00016 0.00007 -0.01641 D33 0.00037 -0.00000 0.00010 -0.00009 0.00002 0.00038 D34 -3.13656 0.00000 0.00008 0.00004 0.00012 -3.13644 D35 3.13730 -0.00000 0.00009 -0.00011 -0.00002 3.13728 D36 0.00038 0.00000 0.00007 0.00001 0.00008 0.00046 D37 0.02997 0.00000 -0.00005 0.00008 0.00003 0.03000 D38 -2.08618 -0.00000 -0.00002 0.00001 -0.00001 -2.08620 D39 2.24870 -0.00000 0.00001 -0.00005 -0.00004 2.24865 D40 -3.11605 0.00000 -0.00002 -0.00004 -0.00007 -3.11611 D41 1.05099 -0.00000 -0.00000 -0.00011 -0.00011 1.05088 D42 -0.89732 -0.00000 0.00003 -0.00017 -0.00014 -0.89746 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000811 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-7.041984D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4998 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0937 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0866 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.454 -DE/DX = 0.0 ! ! R6 R(2,17) 1.1955 -DE/DX = 0.0 ! ! R7 R(3,4) 1.338 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0149 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4045 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5057 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3751 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0776 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4305 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0846 -DE/DX = 0.0 ! ! R15 R(7,8) 1.345 -DE/DX = 0.0 ! ! R16 R(7,13) 1.0818 -DE/DX = 0.0 ! ! R17 R(8,9) 1.4807 -DE/DX = 0.0 ! ! R18 R(8,12) 1.0825 -DE/DX = 0.0 ! ! R19 R(9,10) 2.0052 -DE/DX = 0.0 ! ! R20 R(9,11) 1.0919 -DE/DX = 0.0 ! ! A1 A(2,1,18) 110.6037 -DE/DX = 0.0 ! ! A2 A(2,1,19) 108.7177 -DE/DX = 0.0 ! ! A3 A(2,1,20) 110.6831 -DE/DX = 0.0 ! ! A4 A(18,1,19) 109.4229 -DE/DX = 0.0 ! ! A5 A(18,1,20) 107.981 -DE/DX = 0.0 ! ! A6 A(19,1,20) 109.4144 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.8379 -DE/DX = 0.0 ! ! A8 A(1,2,17) 126.4612 -DE/DX = 0.0 ! ! A9 A(3,2,17) 120.7003 -DE/DX = 0.0 ! ! A10 A(2,3,4) 128.7331 -DE/DX = 0.0 ! ! A11 A(2,3,16) 114.8929 -DE/DX = 0.0 ! ! A12 A(4,3,16) 116.237 -DE/DX = 0.0 ! ! A13 A(3,4,5) 124.6188 -DE/DX = 0.0 ! ! A14 A(3,4,9) 116.2899 -DE/DX = 0.0 ! ! A15 A(5,4,9) 119.0815 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.393 -DE/DX = 0.0 ! ! A17 A(4,5,15) 119.6896 -DE/DX = 0.0 ! ! A18 A(6,5,15) 120.9172 -DE/DX = 0.0 ! ! A19 A(5,6,7) 123.9956 -DE/DX = 0.0 ! ! A20 A(5,6,14) 117.8468 -DE/DX = 0.0 ! ! A21 A(7,6,14) 118.1576 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.4233 -DE/DX = 0.0 ! ! A23 A(6,7,13) 119.5181 -DE/DX = 0.0 ! ! A24 A(8,7,13) 121.0581 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.1547 -DE/DX = 0.0 ! ! A26 A(7,8,12) 122.1884 -DE/DX = 0.0 ! ! A27 A(9,8,12) 116.6564 -DE/DX = 0.0 ! ! A28 A(4,9,8) 116.9079 -DE/DX = 0.0 ! ! A29 A(4,9,10) 108.3063 -DE/DX = 0.0 ! ! A30 A(4,9,11) 110.2723 -DE/DX = 0.0 ! ! A31 A(8,9,10) 106.5895 -DE/DX = 0.0 ! ! A32 A(8,9,11) 110.4199 -DE/DX = 0.0 ! ! A33 A(10,9,11) 103.3824 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 60.2682 -DE/DX = 0.0 ! ! D2 D(18,1,2,17) -119.9856 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) -179.5675 -DE/DX = 0.0 ! ! D4 D(19,1,2,17) 0.1787 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) -59.3652 -DE/DX = 0.0 ! ! D6 D(20,1,2,17) 120.381 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -177.5323 -DE/DX = 0.0 ! ! D8 D(1,2,3,16) -1.9946 -DE/DX = 0.0 ! ! D9 D(17,2,3,4) 2.7051 -DE/DX = 0.0 ! ! D10 D(17,2,3,16) 178.2427 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -0.2794 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) -179.1201 -DE/DX = 0.0 ! ! D13 D(16,3,4,5) -175.7666 -DE/DX = 0.0 ! ! D14 D(16,3,4,9) 5.3926 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) -177.5621 -DE/DX = 0.0 ! ! D16 D(3,4,5,15) 2.2622 -DE/DX = 0.0 ! ! D17 D(9,4,5,6) 1.2486 -DE/DX = 0.0 ! ! D18 D(9,4,5,15) -178.927 -DE/DX = 0.0 ! ! D19 D(3,4,9,8) 176.559 -DE/DX = 0.0 ! ! D20 D(3,4,9,10) -63.1 -DE/DX = 0.0 ! ! D21 D(3,4,9,11) 49.3628 -DE/DX = 0.0 ! ! D22 D(5,4,9,8) -2.3494 -DE/DX = 0.0 ! ! D23 D(5,4,9,10) 117.9916 -DE/DX = 0.0 ! ! D24 D(5,4,9,11) -129.5456 -DE/DX = 0.0 ! ! D25 D(4,5,6,7) 0.6027 -DE/DX = 0.0 ! ! D26 D(4,5,6,14) -179.4821 -DE/DX = 0.0 ! ! D27 D(15,5,6,7) -179.2195 -DE/DX = 0.0 ! ! D28 D(15,5,6,14) 0.6957 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) -1.2922 -DE/DX = 0.0 ! ! D30 D(5,6,7,13) 178.9703 -DE/DX = 0.0 ! ! D31 D(14,6,7,8) 178.7928 -DE/DX = 0.0 ! ! D32 D(14,6,7,13) -0.9446 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 0.021 -DE/DX = 0.0 ! ! D34 D(6,7,8,12) -179.7115 -DE/DX = 0.0 ! ! D35 D(13,7,8,9) 179.7542 -DE/DX = 0.0 ! ! D36 D(13,7,8,12) 0.0218 -DE/DX = 0.0 ! ! D37 D(7,8,9,4) 1.717 -DE/DX = 0.0 ! ! D38 D(7,8,9,10) -119.5295 -DE/DX = 0.0 ! ! D39 D(7,8,9,11) 128.8409 -DE/DX = 0.0 ! ! D40 D(12,8,9,4) -178.5364 -DE/DX = 0.0 ! ! D41 D(12,8,9,10) 60.2171 -DE/DX = 0.0 ! ! D42 D(12,8,9,11) -51.4125 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055864 -0.078304 -0.025876 2 6 0 -0.008728 0.064793 1.465704 3 7 0 1.294969 -0.044884 2.100141 4 6 0 1.597439 -0.011350 3.403110 5 6 0 0.659510 0.149237 4.436073 6 6 0 1.095217 0.218945 5.738505 7 6 0 2.470350 0.150110 6.126665 8 6 0 3.415284 -0.017572 5.184362 9 6 0 3.057171 -0.131712 3.752194 10 35 0 3.704694 -1.928549 3.141594 11 1 0 3.647740 0.566046 3.155056 12 1 0 4.468066 -0.080233 5.428190 13 1 0 2.733448 0.229379 7.173012 14 1 0 0.348842 0.334482 6.516918 15 1 0 -0.389304 0.218949 4.198615 16 1 0 2.064335 -0.233236 1.465653 17 8 0 -0.991618 0.254110 2.119350 18 1 0 0.463080 -1.055223 -0.301519 19 1 0 -0.947969 0.021677 -0.429550 20 1 0 0.700619 0.690964 -0.460169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499820 0.000000 3 N 2.460985 1.454017 0.000000 4 C 3.760170 2.517759 1.338036 0.000000 5 C 4.508342 3.045778 2.428594 1.404461 0.000000 6 C 5.864870 4.415799 3.653382 2.399861 1.375147 7 C 6.613295 5.279930 4.199099 2.864576 2.477345 8 C 6.199675 5.055597 3.742846 2.545085 2.860428 9 C 4.825402 3.829672 2.417059 1.505711 2.509064 10 Br 5.173995 4.535583 3.231035 2.860868 3.907174 11 H 4.840980 4.058931 2.649832 2.144447 3.277842 12 H 7.015294 5.980301 4.598445 3.513715 3.942340 13 H 7.686879 6.334033 5.280006 3.944696 3.434891 14 H 6.562346 5.071031 4.532879 3.372595 2.112048 15 H 4.258270 2.763586 2.703697 2.152443 1.077616 16 H 2.506515 2.094376 1.014877 2.005235 3.308053 17 O 2.410335 1.195478 2.306133 2.902021 2.846828 18 H 1.093697 2.144789 2.735105 4.012570 4.892248 19 H 1.086568 2.115661 3.381499 4.601029 5.125870 20 H 1.093661 2.145752 2.729453 4.027711 4.926292 6 7 8 9 10 6 C 0.000000 7 C 1.430523 0.000000 8 C 2.397024 1.344973 0.000000 9 C 2.813833 2.462091 1.480668 0.000000 10 Br 4.262047 3.841233 2.812204 2.005179 0.000000 11 H 3.648295 3.223307 2.124319 1.091884 2.495281 12 H 3.400281 2.128801 1.082464 2.191400 3.037685 13 H 2.177549 1.081825 2.116746 3.455022 4.674644 14 H 1.084598 2.164968 3.361951 3.898216 5.270281 15 H 2.138939 3.449598 3.937325 3.492913 4.742347 16 H 4.404648 4.694341 3.962370 2.494855 2.893724 17 O 4.177846 5.296660 5.374839 4.382663 5.278667 18 H 6.205239 6.841309 6.315626 4.900487 4.808928 19 H 6.500648 7.394954 7.110241 5.792379 6.180915 20 H 6.229131 6.841846 6.303346 4.896339 5.372058 11 12 13 14 15 11 H 0.000000 12 H 2.501549 0.000000 13 H 4.134398 2.479751 0.000000 14 H 4.715768 4.280809 2.475450 0.000000 15 H 4.184162 5.019502 4.312623 2.435720 0.000000 16 H 2.449512 4.637136 5.765039 5.364746 3.700527 17 O 4.763784 6.392836 6.278234 4.598032 2.165032 18 H 4.971769 7.058334 7.916653 6.959556 4.754081 19 H 5.853740 7.978529 8.449551 7.073400 4.665934 20 H 4.665938 7.032864 7.912706 6.995040 4.807807 16 17 18 19 20 16 H 0.000000 17 O 3.162859 0.000000 18 H 2.522415 3.113055 0.000000 19 H 3.568017 2.559848 1.779652 0.000000 20 H 2.534296 3.115836 1.769396 1.779529 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 3.645802 -1.268813 0.285485 2 6 0 2.797820 -0.063441 0.007162 3 7 0 1.406862 -0.252236 0.386319 4 6 0 0.377308 0.589593 0.239071 5 6 0 0.468515 1.869443 -0.332048 6 6 0 -0.650914 2.666405 -0.384583 7 6 0 -1.931372 2.281501 0.124014 8 6 0 -2.086070 1.062196 0.670198 9 6 0 -0.954112 0.111455 0.754697 10 35 0 -1.489884 -1.511277 -0.294317 11 1 0 -0.851059 -0.268634 1.773089 12 1 0 -3.035504 0.723144 1.064340 13 1 0 -2.760469 2.973444 0.059516 14 1 0 -0.554109 3.646622 -0.838627 15 1 0 1.412736 2.214783 -0.719918 16 1 0 1.185520 -1.171617 0.754723 17 8 0 3.166068 0.969910 -0.467967 18 1 0 3.278379 -2.134951 -0.272170 19 1 0 4.667657 -1.053020 -0.014306 20 1 0 3.624334 -1.518760 1.349985 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0305975 0.5995340 0.4014544 ********************************************************************** 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 -- -482.98613 -62.64007 -56.46061 -56.45571 -56.45557 Alpha occ. eigenvalues -- -19.28396 -14.55990 -10.46345 -10.45685 -10.43124 Alpha occ. eigenvalues -- -10.39327 -10.38160 -10.36191 -10.36019 -10.32731 Alpha occ. eigenvalues -- -8.85818 -6.69123 -6.67574 -6.67520 -2.80097 Alpha occ. eigenvalues -- -2.79682 -2.79637 -2.78409 -2.78409 -1.24024 Alpha occ. eigenvalues -- -1.15579 -1.05348 -0.98612 -0.95576 -0.91812 Alpha occ. eigenvalues -- -0.89355 -0.82503 -0.81853 -0.75761 -0.73967 Alpha occ. eigenvalues -- -0.68938 -0.66544 -0.65059 -0.64228 -0.63018 Alpha occ. eigenvalues -- -0.61741 -0.60168 -0.59368 -0.56439 -0.55669 Alpha occ. eigenvalues -- -0.54983 -0.54351 -0.52114 -0.51232 -0.45581 Alpha occ. eigenvalues -- -0.45186 -0.44181 -0.42916 Alpha virt. eigenvalues -- -0.30324 -0.20005 -0.18765 -0.15148 -0.14397 Alpha virt. eigenvalues -- -0.11727 -0.10485 -0.09716 -0.09086 -0.08360 Alpha virt. eigenvalues -- -0.07930 -0.07002 -0.06489 -0.06001 -0.05489 Alpha virt. eigenvalues -- -0.05177 -0.04786 -0.03971 -0.03331 -0.02919 Alpha virt. eigenvalues -- -0.02764 -0.02324 -0.01808 -0.00888 -0.00566 Alpha virt. eigenvalues -- -0.00179 0.00664 0.01251 0.01970 0.02827 Alpha virt. eigenvalues -- 0.02896 0.03116 0.03515 0.04218 0.04765 Alpha virt. eigenvalues -- 0.05471 0.05666 0.06620 0.07009 0.07328 Alpha virt. eigenvalues -- 0.07970 0.08869 0.09245 0.09456 0.10021 Alpha virt. eigenvalues -- 0.10386 0.10497 0.11166 0.11968 0.12169 Alpha virt. eigenvalues -- 0.12617 0.13144 0.13729 0.14863 0.15715 Alpha virt. eigenvalues -- 0.16652 0.17154 0.17605 0.17635 0.17906 Alpha virt. eigenvalues -- 0.19434 0.19757 0.21152 0.22478 0.22747 Alpha virt. eigenvalues -- 0.24263 0.24446 0.25914 0.26817 0.28526 Alpha virt. eigenvalues -- 0.28781 0.30286 0.30890 0.31757 0.32349 Alpha virt. eigenvalues -- 0.32809 0.33387 0.33894 0.35468 0.35821 Alpha virt. eigenvalues -- 0.36924 0.37883 0.38414 0.39122 0.39943 Alpha virt. eigenvalues -- 0.40307 0.42684 0.43507 0.43573 0.44715 Alpha virt. eigenvalues -- 0.45804 0.47059 0.47599 0.48416 0.49667 Alpha virt. eigenvalues -- 0.50283 0.50538 0.51021 0.51615 0.52648 Alpha virt. eigenvalues -- 0.53775 0.54954 0.55294 0.55608 0.56989 Alpha virt. eigenvalues -- 0.58253 0.59304 0.60721 0.61686 0.62129 Alpha virt. eigenvalues -- 0.62648 0.63384 0.64039 0.64833 0.65663 Alpha virt. eigenvalues -- 0.66750 0.67926 0.68773 0.70018 0.71403 Alpha virt. eigenvalues -- 0.72174 0.73442 0.76178 0.80311 0.81874 Alpha virt. eigenvalues -- 0.85179 0.86868 0.87549 0.89078 0.91017 Alpha virt. eigenvalues -- 0.92412 0.93784 0.95854 0.96192 0.97515 Alpha virt. eigenvalues -- 0.98568 1.00029 1.00377 1.01559 1.03137 Alpha virt. eigenvalues -- 1.04443 1.06484 1.07682 1.10046 1.10812 Alpha virt. eigenvalues -- 1.11814 1.13086 1.14062 1.15738 1.16586 Alpha virt. eigenvalues -- 1.17695 1.19127 1.19414 1.23066 1.26228 Alpha virt. eigenvalues -- 1.29839 1.30190 1.32157 1.34795 1.37177 Alpha virt. eigenvalues -- 1.38240 1.39327 1.40425 1.40916 1.43890 Alpha virt. eigenvalues -- 1.46042 1.49971 1.52374 1.54202 1.56763 Alpha virt. eigenvalues -- 1.58169 1.62617 1.64567 1.67239 1.68237 Alpha virt. eigenvalues -- 1.72283 1.73180 1.73632 1.74774 1.75542 Alpha virt. eigenvalues -- 1.78736 1.79675 1.81841 1.82852 1.84634 Alpha virt. eigenvalues -- 1.86672 1.87241 1.91429 1.94187 1.96268 Alpha virt. eigenvalues -- 1.98292 2.01018 2.04057 2.07139 2.07699 Alpha virt. eigenvalues -- 2.09839 2.11068 2.12680 2.16797 2.20891 Alpha virt. eigenvalues -- 2.21119 2.25071 2.31546 2.34842 2.37303 Alpha virt. eigenvalues -- 2.39970 2.44945 2.47385 2.48296 2.50303 Alpha virt. eigenvalues -- 2.50844 2.54152 2.58848 2.59138 2.60737 Alpha virt. eigenvalues -- 2.64233 2.65399 2.67635 2.68257 2.69692 Alpha virt. eigenvalues -- 2.70855 2.72415 2.76444 2.77279 2.81166 Alpha virt. eigenvalues -- 2.89030 2.90265 2.93991 2.95424 2.98366 Alpha virt. eigenvalues -- 2.99798 3.01098 3.03143 3.07072 3.07656 Alpha virt. eigenvalues -- 3.08618 3.10694 3.13973 3.14622 3.16904 Alpha virt. eigenvalues -- 3.20371 3.21480 3.22756 3.24901 3.25506 Alpha virt. eigenvalues -- 3.27469 3.29126 3.29822 3.30359 3.32511 Alpha virt. eigenvalues -- 3.35552 3.35956 3.36629 3.37851 3.39735 Alpha virt. eigenvalues -- 3.40230 3.43319 3.44404 3.46094 3.49012 Alpha virt. eigenvalues -- 3.52611 3.55021 3.56662 3.58554 3.60004 Alpha virt. eigenvalues -- 3.61129 3.63631 3.64852 3.71267 3.73003 Alpha virt. eigenvalues -- 3.73920 3.77142 3.77393 3.79432 3.83197 Alpha virt. eigenvalues -- 3.93329 4.04800 4.10014 4.13577 4.22101 Alpha virt. eigenvalues -- 4.26085 4.38869 4.49648 4.58593 4.78130 Alpha virt. eigenvalues -- 4.81726 4.85737 4.91803 4.93044 4.95694 Alpha virt. eigenvalues -- 5.17700 5.26452 5.37106 5.53587 5.95261 Alpha virt. eigenvalues -- 6.07300 6.09385 6.15980 6.17507 6.22909 Alpha virt. eigenvalues -- 6.65564 6.72699 6.74753 6.89889 7.07237 Alpha virt. eigenvalues -- 7.14749 7.42760 7.46480 7.60669 23.51929 Alpha virt. eigenvalues -- 23.69569 23.75445 23.82581 23.86247 23.90605 Alpha virt. eigenvalues -- 23.94301 24.03942 35.50866 47.93063 49.86817 Alpha virt. eigenvalues -- 289.63026 289.66578 289.839361020.76500 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.765707 -0.184182 -0.105574 -0.127838 0.104332 -0.041507 2 C -0.184182 4.973676 0.349736 0.077719 -0.117159 -0.009771 3 N -0.105574 0.349736 6.694045 -0.047671 0.046230 0.081380 4 C -0.127838 0.077719 -0.047671 9.599751 -1.755884 0.019834 5 C 0.104332 -0.117159 0.046230 -1.755884 9.717641 -2.557076 6 C -0.041507 -0.009771 0.081380 0.019834 -2.557076 9.356844 7 C 0.010068 -0.010563 -0.008085 -0.807181 0.611809 -0.240047 8 C -0.011834 0.034039 0.070039 1.031979 -1.225479 1.134926 9 C 0.034853 -0.154417 -0.170132 -1.974902 0.468292 -2.111527 10 Br -0.000603 0.003333 -0.024683 -0.017525 -0.051115 0.039085 11 H -0.001345 0.006388 0.002862 0.016769 0.027833 0.000804 12 H 0.000115 -0.000190 -0.001173 -0.008190 0.014358 0.005744 13 H -0.000015 -0.000109 0.000289 -0.001698 0.008367 -0.046405 14 H 0.000165 0.001485 -0.000180 0.034251 -0.066839 0.422042 15 H 0.001832 -0.002034 0.001380 -0.117979 0.513288 -0.050897 16 H 0.039214 -0.039302 0.362219 -0.137413 0.015132 -0.004657 17 O 0.032350 0.421165 0.016030 -0.417719 0.258312 0.121165 18 H 0.370335 -0.005312 0.007166 -0.006154 0.011126 0.000267 19 H 0.432004 -0.054932 0.002204 -0.002818 0.002042 0.000795 20 H 0.363555 -0.004928 0.011777 -0.001348 0.001057 0.001271 7 8 9 10 11 12 1 C 0.010068 -0.011834 0.034853 -0.000603 -0.001345 0.000115 2 C -0.010563 0.034039 -0.154417 0.003333 0.006388 -0.000190 3 N -0.008085 0.070039 -0.170132 -0.024683 0.002862 -0.001173 4 C -0.807181 1.031979 -1.974902 -0.017525 0.016769 -0.008190 5 C 0.611809 -1.225479 0.468292 -0.051115 0.027833 0.014358 6 C -0.240047 1.134926 -2.111527 0.039085 0.000804 0.005744 7 C 5.526224 -0.125338 0.786173 -0.028458 -0.009196 -0.012165 8 C -0.125338 6.178472 -1.391991 0.080475 -0.053977 0.387171 9 C 0.786173 -1.391991 10.522208 0.179792 0.346001 -0.028962 10 Br -0.028458 0.080475 0.179792 34.755314 -0.038552 -0.004110 11 H -0.009196 -0.053977 0.346001 -0.038552 0.505386 -0.004630 12 H -0.012165 0.387171 -0.028962 -0.004110 -0.004630 0.493186 13 H 0.422124 -0.043659 0.013830 -0.000316 -0.000267 -0.005197 14 H -0.061128 0.021734 -0.004565 -0.000275 0.000048 -0.000250 15 H 0.023569 -0.004222 -0.008184 -0.000351 -0.000224 0.000051 16 H 0.003224 -0.007604 0.067668 0.019662 0.001366 -0.000023 17 O 0.003924 0.004590 -0.080726 -0.000855 0.000086 -0.000008 18 H 0.000001 -0.000337 -0.011688 0.000580 0.000034 -0.000000 19 H -0.000047 0.000063 -0.000347 0.000012 0.000001 0.000000 20 H -0.000094 -0.000027 -0.000333 -0.000605 -0.000022 -0.000000 13 14 15 16 17 18 1 C -0.000015 0.000165 0.001832 0.039214 0.032350 0.370335 2 C -0.000109 0.001485 -0.002034 -0.039302 0.421165 -0.005312 3 N 0.000289 -0.000180 0.001380 0.362219 0.016030 0.007166 4 C -0.001698 0.034251 -0.117979 -0.137413 -0.417719 -0.006154 5 C 0.008367 -0.066839 0.513288 0.015132 0.258312 0.011126 6 C -0.046405 0.422042 -0.050897 -0.004657 0.121165 0.000267 7 C 0.422124 -0.061128 0.023569 0.003224 0.003924 0.000001 8 C -0.043659 0.021734 -0.004222 -0.007604 0.004590 -0.000337 9 C 0.013830 -0.004565 -0.008184 0.067668 -0.080726 -0.011688 10 Br -0.000316 -0.000275 -0.000351 0.019662 -0.000855 0.000580 11 H -0.000267 0.000048 -0.000224 0.001366 0.000086 0.000034 12 H -0.005197 -0.000250 0.000051 -0.000023 -0.000008 -0.000000 13 H 0.511744 -0.003727 -0.000170 -0.000002 0.000005 0.000000 14 H -0.003727 0.503535 -0.004622 0.000024 0.000047 -0.000000 15 H -0.000170 -0.004622 0.459716 -0.000275 0.003045 -0.000016 16 H -0.000002 0.000024 -0.000275 0.397048 0.005178 0.001391 17 O 0.000005 0.000047 0.003045 0.005178 7.983959 -0.001123 18 H 0.000000 -0.000000 -0.000016 0.001391 -0.001123 0.504786 19 H -0.000000 -0.000000 0.000028 -0.000354 0.006020 -0.015855 20 H -0.000000 -0.000000 -0.000005 -0.001112 -0.000912 -0.028748 19 20 1 C 0.432004 0.363555 2 C -0.054932 -0.004928 3 N 0.002204 0.011777 4 C -0.002818 -0.001348 5 C 0.002042 0.001057 6 C 0.000795 0.001271 7 C -0.000047 -0.000094 8 C 0.000063 -0.000027 9 C -0.000347 -0.000333 10 Br 0.000012 -0.000605 11 H 0.000001 -0.000022 12 H 0.000000 -0.000000 13 H -0.000000 -0.000000 14 H -0.000000 -0.000000 15 H 0.000028 -0.000005 16 H -0.000354 -0.001112 17 O 0.006020 -0.000912 18 H -0.015855 -0.028748 19 H 0.458873 -0.016711 20 H -0.016711 0.503945 Mulliken charges: 1 1 C -0.681629 2 C 0.715356 3 N -0.287859 4 C 0.644017 5 C -0.026269 6 C -0.122271 7 C -0.084815 8 C -0.079020 9 C -0.481040 10 Br 0.089195 11 H 0.200637 12 H 0.164275 13 H 0.145207 14 H 0.158255 15 H 0.186070 16 H 0.278615 17 O -0.354532 18 H 0.173547 19 H 0.189021 20 H 0.173241 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.145820 2 C 0.715356 3 N -0.009244 4 C 0.644017 5 C 0.159800 6 C 0.035984 7 C 0.060392 8 C 0.085254 9 C -0.280404 10 Br 0.089195 17 O -0.354532 Electronic spatial extent (au): = 2578.0476 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1264 Y= 1.5067 Z= 2.4152 Tot= 2.8494 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.8396 YY= -54.1424 ZZ= -71.2966 XY= -15.6403 XZ= 1.1660 YZ= -2.8746 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.5866 YY= 5.2838 ZZ= -11.8704 XY= -15.6403 XZ= 1.1660 YZ= -2.8746 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.4312 YYY= -4.9022 ZZZ= -3.5884 XYY= -25.7828 XXY= -36.4485 XXZ= 14.4670 XZZ= -11.3135 YZZ= -19.1037 YYZ= -17.2795 XYZ= -3.4469 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1620.1661 YYYY= -859.2620 ZZZZ= -164.2680 XXXY= -99.5829 XXXZ= 26.5278 YYYX= 14.5963 YYYZ= -22.3183 ZZZX= 11.1167 ZZZY= 4.1329 XXYY= -423.2803 XXZZ= -333.4072 YYZZ= -198.6018 XXYZ= 11.8015 YYXZ= 17.7740 ZZXY= 23.7871 N-N= 8.557333244812D+02 E-N=-8.871320669363D+03 KE= 3.009646227944D+03 B after Tr= 0.079768 -0.277529 0.063606 Rot= 0.999330 0.025959 0.007565 0.024662 Ang= 4.19 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 Br,9,B9,4,A8,5,D7,0 H,9,B10,4,A9,5,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=1.49981997 B2=1.45401703 B3=1.33803594 B4=1.4044609 B5=1.37514654 B6=1.43052297 B7=1.34497289 B8=1.50571092 B9=2.00517855 B10=1.0918843 B11=1.08246362 B12=1.08182548 B13=1.0845978 B14=1.07761617 B15=1.0148771 B16=1.19547799 B17=1.09369728 B18=1.0865676 B19=1.09366074 A1=112.83793107 A2=128.73305754 A3=124.61875197 A4=119.39300487 A5=123.99563213 A6=119.42331422 A7=119.08148073 A8=108.30633062 A9=110.27227832 A10=116.65637483 A11=119.51809259 A12=118.15755141 A13=120.9171949 A14=116.23696132 A15=120.70034757 A16=110.60369169 A17=108.71769956 A18=110.68306871 D1=-177.53233092 D2=-0.27935221 D3=-177.56212847 D4=0.60265414 D5=-1.29223927 D6=1.24861523 D7=117.99160406 D8=-129.54555933 D9=-178.53640536 D10=178.97033606 D11=178.79279803 D12=-179.21946818 D13=-175.7665837 D14=2.70505474 D15=60.26818556 D16=-179.56753387 D17=-59.36518514 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\07-Sep-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C 8H9ONBr(+1) ortho #2 bromination arenium acetanilide\\1,1\C,0.05586380 59,-0.0783044967,-0.0258757739\C,-0.0087280144,0.0647930765,1.46570423 3\N,1.2949691104,-0.0448843376,2.1001411474\C,1.5974387077,-0.01135014 31,3.4031099805\C,0.6595104571,0.1492374239,4.4360730286\C,1.095217193 8,0.2189450277,5.7385047942\C,2.4703497214,0.1501095996,6.1266647773\C ,3.4152839323,-0.0175717256,5.184362079\C,3.0571711792,-0.131711571,3. 7521939528\Br,3.7046937084,-1.9285485135,3.1415937626\H,3.6477397517,0 .5660464407,3.1550559027\H,4.4680656193,-0.0802326667,5.4281895081\H,2 .7334478298,0.2293789976,7.1730118083\H,0.3488418025,0.3344815319,6.51 69182277\H,-0.3893035593,0.218948874,4.1986154902\H,2.0643347618,-0.23 32360838,1.4656526561\O,-0.9916184339,0.2541096506,2.1193503771\H,0.46 30797265,-1.0552228716,-0.3015194321\H,-0.9479689659,0.0216765652,-0.4 29549777\H,0.7006187396,0.6909638901,-0.4601694965\\Version=ES64L-G16R evC.01\State=1-A\HF=-3014.2536644\RMSD=3.735e-09\RMSF=6.596e-06\Dipole =0.2188241,1.0737647,0.2364415\Quadrupole=-6.1914772,-9.1482436,15.339 7208,0.0463404,3.8847819,2.32878\PG=C01 [X(C8H9Br1N1O1)]\\@ The archive entry for this job was punched. KNOWLEDGE IS OF TWO KINDS: WE KNOW A SUBJECT OURSELVES OR WE KNOW WHERE WE CAN FIND INFORMATION UPON IT. -- SAMUEL JOHNSON Job cpu time: 0 days 1 hours 35 minutes 32.9 seconds. Elapsed time: 0 days 1 hours 35 minutes 54.6 seconds. File lengths (MBytes): RWF= 90 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Sat Sep 7 23:28:04 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-1704971/147296/Gau-2842334.chk" ----------------------------------------------------- C8H9ONBr(+1) ortho #2 bromination arenium acetanilide ----------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0558638059,-0.0783044967,-0.0258757739 C,0,-0.0087280144,0.0647930765,1.465704233 N,0,1.2949691104,-0.0448843376,2.1001411474 C,0,1.5974387077,-0.0113501431,3.4031099805 C,0,0.6595104571,0.1492374239,4.4360730286 C,0,1.0952171938,0.2189450277,5.7385047942 C,0,2.4703497214,0.1501095996,6.1266647773 C,0,3.4152839323,-0.0175717256,5.184362079 C,0,3.0571711792,-0.131711571,3.7521939528 Br,0,3.7046937084,-1.9285485135,3.1415937626 H,0,3.6477397517,0.5660464407,3.1550559027 H,0,4.4680656193,-0.0802326667,5.4281895081 H,0,2.7334478298,0.2293789976,7.1730118083 H,0,0.3488418025,0.3344815319,6.5169182277 H,0,-0.3893035593,0.218948874,4.1986154902 H,0,2.0643347618,-0.2332360838,1.4656526561 O,0,-0.9916184339,0.2541096506,2.1193503771 H,0,0.4630797265,-1.0552228716,-0.3015194321 H,0,-0.9479689659,0.0216765652,-0.429549777 H,0,0.7006187396,0.6909638901,-0.4601694965 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4998 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.0937 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0866 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0937 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.454 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.1955 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.338 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.0149 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4045 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.5057 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3751 calculate D2E/DX2 analytically ! ! R12 R(5,15) 1.0776 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.4305 calculate D2E/DX2 analytically ! ! R14 R(6,14) 1.0846 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.345 calculate D2E/DX2 analytically ! ! R16 R(7,13) 1.0818 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.4807 calculate D2E/DX2 analytically ! ! R18 R(8,12) 1.0825 calculate D2E/DX2 analytically ! ! R19 R(9,10) 2.0052 calculate D2E/DX2 analytically ! ! R20 R(9,11) 1.0919 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 110.6037 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 108.7177 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 110.6831 calculate D2E/DX2 analytically ! ! A4 A(18,1,19) 109.4229 calculate D2E/DX2 analytically ! ! A5 A(18,1,20) 107.981 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 109.4144 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.8379 calculate D2E/DX2 analytically ! ! A8 A(1,2,17) 126.4612 calculate D2E/DX2 analytically ! ! A9 A(3,2,17) 120.7003 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 128.7331 calculate D2E/DX2 analytically ! ! A11 A(2,3,16) 114.8929 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 116.237 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 124.6188 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 116.2899 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 119.0815 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.393 calculate D2E/DX2 analytically ! ! A17 A(4,5,15) 119.6896 calculate D2E/DX2 analytically ! ! A18 A(6,5,15) 120.9172 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 123.9956 calculate D2E/DX2 analytically ! ! A20 A(5,6,14) 117.8468 calculate D2E/DX2 analytically ! ! A21 A(7,6,14) 118.1576 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.4233 calculate D2E/DX2 analytically ! ! A23 A(6,7,13) 119.5181 calculate D2E/DX2 analytically ! ! A24 A(8,7,13) 121.0581 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 121.1547 calculate D2E/DX2 analytically ! ! A26 A(7,8,12) 122.1884 calculate D2E/DX2 analytically ! ! A27 A(9,8,12) 116.6564 calculate D2E/DX2 analytically ! ! A28 A(4,9,8) 116.9079 calculate D2E/DX2 analytically ! ! A29 A(4,9,10) 108.3063 calculate D2E/DX2 analytically ! ! A30 A(4,9,11) 110.2723 calculate D2E/DX2 analytically ! ! A31 A(8,9,10) 106.5895 calculate D2E/DX2 analytically ! ! A32 A(8,9,11) 110.4199 calculate D2E/DX2 analytically ! ! A33 A(10,9,11) 103.3824 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) 60.2682 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,17) -119.9856 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) -179.5675 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,17) 0.1787 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,3) -59.3652 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,17) 120.381 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -177.5323 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,16) -1.9946 calculate D2E/DX2 analytically ! ! D9 D(17,2,3,4) 2.7051 calculate D2E/DX2 analytically ! ! D10 D(17,2,3,16) 178.2427 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -0.2794 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,9) -179.1201 calculate D2E/DX2 analytically ! ! D13 D(16,3,4,5) -175.7666 calculate D2E/DX2 analytically ! ! D14 D(16,3,4,9) 5.3926 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,6) -177.5621 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,15) 2.2622 calculate D2E/DX2 analytically ! ! D17 D(9,4,5,6) 1.2486 calculate D2E/DX2 analytically ! ! D18 D(9,4,5,15) -178.927 calculate D2E/DX2 analytically ! ! D19 D(3,4,9,8) 176.559 calculate D2E/DX2 analytically ! ! D20 D(3,4,9,10) -63.1 calculate D2E/DX2 analytically ! ! D21 D(3,4,9,11) 49.3628 calculate D2E/DX2 analytically ! ! D22 D(5,4,9,8) -2.3494 calculate D2E/DX2 analytically ! ! D23 D(5,4,9,10) 117.9916 calculate D2E/DX2 analytically ! ! D24 D(5,4,9,11) -129.5456 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,7) 0.6027 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,14) -179.4821 calculate D2E/DX2 analytically ! ! D27 D(15,5,6,7) -179.2195 calculate D2E/DX2 analytically ! ! D28 D(15,5,6,14) 0.6957 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,8) -1.2922 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,13) 178.9703 calculate D2E/DX2 analytically ! ! D31 D(14,6,7,8) 178.7928 calculate D2E/DX2 analytically ! ! D32 D(14,6,7,13) -0.9446 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,9) 0.021 calculate D2E/DX2 analytically ! ! D34 D(6,7,8,12) -179.7115 calculate D2E/DX2 analytically ! ! D35 D(13,7,8,9) 179.7542 calculate D2E/DX2 analytically ! ! D36 D(13,7,8,12) 0.0218 calculate D2E/DX2 analytically ! ! D37 D(7,8,9,4) 1.717 calculate D2E/DX2 analytically ! ! D38 D(7,8,9,10) -119.5295 calculate D2E/DX2 analytically ! ! D39 D(7,8,9,11) 128.8409 calculate D2E/DX2 analytically ! ! D40 D(12,8,9,4) -178.5364 calculate D2E/DX2 analytically ! ! D41 D(12,8,9,10) 60.2171 calculate D2E/DX2 analytically ! ! D42 D(12,8,9,11) -51.4125 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 0.055864 -0.078304 -0.025876 2 6 0 -0.008728 0.064793 1.465704 3 7 0 1.294969 -0.044884 2.100141 4 6 0 1.597439 -0.011350 3.403110 5 6 0 0.659510 0.149237 4.436073 6 6 0 1.095217 0.218945 5.738505 7 6 0 2.470350 0.150110 6.126665 8 6 0 3.415284 -0.017572 5.184362 9 6 0 3.057171 -0.131712 3.752194 10 35 0 3.704694 -1.928549 3.141594 11 1 0 3.647740 0.566046 3.155056 12 1 0 4.468066 -0.080233 5.428190 13 1 0 2.733448 0.229379 7.173012 14 1 0 0.348842 0.334482 6.516918 15 1 0 -0.389304 0.218949 4.198615 16 1 0 2.064335 -0.233236 1.465653 17 8 0 -0.991618 0.254110 2.119350 18 1 0 0.463080 -1.055223 -0.301519 19 1 0 -0.947969 0.021677 -0.429550 20 1 0 0.700619 0.690964 -0.460169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499820 0.000000 3 N 2.460985 1.454017 0.000000 4 C 3.760170 2.517759 1.338036 0.000000 5 C 4.508342 3.045778 2.428594 1.404461 0.000000 6 C 5.864870 4.415799 3.653382 2.399861 1.375147 7 C 6.613295 5.279930 4.199099 2.864576 2.477345 8 C 6.199675 5.055597 3.742846 2.545085 2.860428 9 C 4.825402 3.829672 2.417059 1.505711 2.509064 10 Br 5.173995 4.535583 3.231035 2.860868 3.907174 11 H 4.840980 4.058931 2.649832 2.144447 3.277842 12 H 7.015294 5.980301 4.598445 3.513715 3.942340 13 H 7.686879 6.334033 5.280006 3.944696 3.434891 14 H 6.562346 5.071031 4.532879 3.372595 2.112048 15 H 4.258270 2.763586 2.703697 2.152443 1.077616 16 H 2.506515 2.094376 1.014877 2.005235 3.308053 17 O 2.410335 1.195478 2.306133 2.902021 2.846828 18 H 1.093697 2.144789 2.735105 4.012570 4.892248 19 H 1.086568 2.115661 3.381499 4.601029 5.125870 20 H 1.093661 2.145752 2.729453 4.027711 4.926292 6 7 8 9 10 6 C 0.000000 7 C 1.430523 0.000000 8 C 2.397024 1.344973 0.000000 9 C 2.813833 2.462091 1.480668 0.000000 10 Br 4.262047 3.841233 2.812204 2.005179 0.000000 11 H 3.648295 3.223307 2.124319 1.091884 2.495281 12 H 3.400281 2.128801 1.082464 2.191400 3.037685 13 H 2.177549 1.081825 2.116746 3.455022 4.674644 14 H 1.084598 2.164968 3.361951 3.898216 5.270281 15 H 2.138939 3.449598 3.937325 3.492913 4.742347 16 H 4.404648 4.694341 3.962370 2.494855 2.893724 17 O 4.177846 5.296660 5.374839 4.382663 5.278667 18 H 6.205239 6.841309 6.315626 4.900487 4.808928 19 H 6.500648 7.394954 7.110241 5.792379 6.180915 20 H 6.229131 6.841846 6.303346 4.896339 5.372058 11 12 13 14 15 11 H 0.000000 12 H 2.501549 0.000000 13 H 4.134398 2.479751 0.000000 14 H 4.715768 4.280809 2.475450 0.000000 15 H 4.184162 5.019502 4.312623 2.435720 0.000000 16 H 2.449512 4.637136 5.765039 5.364746 3.700527 17 O 4.763784 6.392836 6.278234 4.598032 2.165032 18 H 4.971769 7.058334 7.916653 6.959556 4.754081 19 H 5.853740 7.978529 8.449551 7.073400 4.665934 20 H 4.665938 7.032864 7.912706 6.995040 4.807807 16 17 18 19 20 16 H 0.000000 17 O 3.162859 0.000000 18 H 2.522415 3.113055 0.000000 19 H 3.568017 2.559848 1.779652 0.000000 20 H 2.534296 3.115836 1.769396 1.779529 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 3.645802 -1.268813 0.285485 2 6 0 2.797820 -0.063441 0.007162 3 7 0 1.406862 -0.252236 0.386319 4 6 0 0.377308 0.589593 0.239071 5 6 0 0.468515 1.869443 -0.332048 6 6 0 -0.650914 2.666405 -0.384583 7 6 0 -1.931372 2.281501 0.124014 8 6 0 -2.086070 1.062196 0.670198 9 6 0 -0.954112 0.111455 0.754697 10 35 0 -1.489884 -1.511277 -0.294317 11 1 0 -0.851059 -0.268634 1.773089 12 1 0 -3.035504 0.723144 1.064340 13 1 0 -2.760469 2.973444 0.059516 14 1 0 -0.554109 3.646622 -0.838627 15 1 0 1.412736 2.214783 -0.719918 16 1 0 1.185520 -1.171617 0.754723 17 8 0 3.166068 0.969910 -0.467967 18 1 0 3.278379 -2.134951 -0.272170 19 1 0 4.667657 -1.053020 -0.014306 20 1 0 3.624334 -1.518760 1.349985 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0305975 0.5995340 0.4014544 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 855.7333244812 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= 1.38D-06 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147296/Gau-2842334.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) = -3014.25366444 A.U. after 1 cycles NFock= 1 Conv=0.27D-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 0.16055532D+03 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= 2.41D+02 1.19D+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= 4.71D+01 9.85D-01. 60 vectors produced by pass 2 Test12= 2.73D-14 1.59D-09 XBig12= 7.20D-01 1.25D-01. 60 vectors produced by pass 3 Test12= 2.73D-14 1.59D-09 XBig12= 3.38D-03 6.44D-03. 60 vectors produced by pass 4 Test12= 2.73D-14 1.59D-09 XBig12= 9.09D-06 3.07D-04. 55 vectors produced by pass 5 Test12= 2.73D-14 1.59D-09 XBig12= 1.38D-08 1.13D-05. 22 vectors produced by pass 6 Test12= 2.73D-14 1.59D-09 XBig12= 2.28D-11 4.29D-07. 3 vectors produced by pass 7 Test12= 2.73D-14 1.59D-09 XBig12= 3.36D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 380 with 63 vectors. Isotropic polarizability for W= 0.000000 126.77 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 -- -482.98613 -62.64007 -56.46061 -56.45571 -56.45557 Alpha occ. eigenvalues -- -19.28396 -14.55990 -10.46345 -10.45685 -10.43124 Alpha occ. eigenvalues -- -10.39327 -10.38160 -10.36191 -10.36019 -10.32731 Alpha occ. eigenvalues -- -8.85818 -6.69123 -6.67574 -6.67520 -2.80097 Alpha occ. eigenvalues -- -2.79682 -2.79637 -2.78409 -2.78409 -1.24024 Alpha occ. eigenvalues -- -1.15579 -1.05348 -0.98612 -0.95576 -0.91812 Alpha occ. eigenvalues -- -0.89355 -0.82503 -0.81853 -0.75761 -0.73967 Alpha occ. eigenvalues -- -0.68938 -0.66544 -0.65059 -0.64228 -0.63018 Alpha occ. eigenvalues -- -0.61741 -0.60168 -0.59368 -0.56439 -0.55669 Alpha occ. eigenvalues -- -0.54983 -0.54351 -0.52114 -0.51232 -0.45581 Alpha occ. eigenvalues -- -0.45186 -0.44181 -0.42916 Alpha virt. eigenvalues -- -0.30324 -0.20005 -0.18765 -0.15148 -0.14397 Alpha virt. eigenvalues -- -0.11727 -0.10485 -0.09716 -0.09086 -0.08360 Alpha virt. eigenvalues -- -0.07930 -0.07002 -0.06489 -0.06001 -0.05489 Alpha virt. eigenvalues -- -0.05177 -0.04786 -0.03971 -0.03331 -0.02919 Alpha virt. eigenvalues -- -0.02764 -0.02324 -0.01808 -0.00888 -0.00566 Alpha virt. eigenvalues -- -0.00179 0.00664 0.01251 0.01970 0.02827 Alpha virt. eigenvalues -- 0.02896 0.03116 0.03515 0.04218 0.04765 Alpha virt. eigenvalues -- 0.05471 0.05666 0.06620 0.07009 0.07328 Alpha virt. eigenvalues -- 0.07970 0.08869 0.09245 0.09456 0.10021 Alpha virt. eigenvalues -- 0.10386 0.10497 0.11166 0.11968 0.12169 Alpha virt. eigenvalues -- 0.12617 0.13144 0.13729 0.14863 0.15715 Alpha virt. eigenvalues -- 0.16652 0.17154 0.17605 0.17635 0.17906 Alpha virt. eigenvalues -- 0.19434 0.19757 0.21152 0.22478 0.22747 Alpha virt. eigenvalues -- 0.24263 0.24446 0.25914 0.26817 0.28526 Alpha virt. eigenvalues -- 0.28781 0.30286 0.30890 0.31757 0.32349 Alpha virt. eigenvalues -- 0.32809 0.33387 0.33894 0.35468 0.35821 Alpha virt. eigenvalues -- 0.36924 0.37883 0.38414 0.39122 0.39943 Alpha virt. eigenvalues -- 0.40307 0.42684 0.43507 0.43573 0.44715 Alpha virt. eigenvalues -- 0.45804 0.47059 0.47599 0.48416 0.49667 Alpha virt. eigenvalues -- 0.50283 0.50538 0.51021 0.51615 0.52648 Alpha virt. eigenvalues -- 0.53775 0.54954 0.55294 0.55608 0.56989 Alpha virt. eigenvalues -- 0.58253 0.59304 0.60721 0.61686 0.62129 Alpha virt. eigenvalues -- 0.62648 0.63384 0.64039 0.64833 0.65663 Alpha virt. eigenvalues -- 0.66750 0.67926 0.68773 0.70018 0.71403 Alpha virt. eigenvalues -- 0.72174 0.73442 0.76178 0.80311 0.81874 Alpha virt. eigenvalues -- 0.85179 0.86868 0.87549 0.89078 0.91017 Alpha virt. eigenvalues -- 0.92412 0.93784 0.95854 0.96192 0.97515 Alpha virt. eigenvalues -- 0.98568 1.00029 1.00377 1.01559 1.03137 Alpha virt. eigenvalues -- 1.04443 1.06484 1.07682 1.10046 1.10812 Alpha virt. eigenvalues -- 1.11814 1.13086 1.14062 1.15738 1.16586 Alpha virt. eigenvalues -- 1.17695 1.19127 1.19414 1.23066 1.26228 Alpha virt. eigenvalues -- 1.29839 1.30190 1.32157 1.34795 1.37177 Alpha virt. eigenvalues -- 1.38240 1.39327 1.40425 1.40916 1.43890 Alpha virt. eigenvalues -- 1.46042 1.49971 1.52374 1.54202 1.56763 Alpha virt. eigenvalues -- 1.58169 1.62617 1.64567 1.67239 1.68237 Alpha virt. eigenvalues -- 1.72283 1.73180 1.73632 1.74774 1.75542 Alpha virt. eigenvalues -- 1.78736 1.79675 1.81841 1.82852 1.84634 Alpha virt. eigenvalues -- 1.86672 1.87241 1.91429 1.94187 1.96268 Alpha virt. eigenvalues -- 1.98292 2.01018 2.04057 2.07139 2.07699 Alpha virt. eigenvalues -- 2.09839 2.11068 2.12680 2.16797 2.20891 Alpha virt. eigenvalues -- 2.21119 2.25071 2.31546 2.34842 2.37303 Alpha virt. eigenvalues -- 2.39970 2.44945 2.47385 2.48296 2.50303 Alpha virt. eigenvalues -- 2.50844 2.54152 2.58848 2.59138 2.60737 Alpha virt. eigenvalues -- 2.64233 2.65399 2.67635 2.68257 2.69692 Alpha virt. eigenvalues -- 2.70855 2.72415 2.76444 2.77279 2.81166 Alpha virt. eigenvalues -- 2.89030 2.90265 2.93991 2.95424 2.98366 Alpha virt. eigenvalues -- 2.99798 3.01098 3.03143 3.07072 3.07656 Alpha virt. eigenvalues -- 3.08618 3.10694 3.13973 3.14622 3.16904 Alpha virt. eigenvalues -- 3.20371 3.21480 3.22756 3.24901 3.25506 Alpha virt. eigenvalues -- 3.27469 3.29126 3.29822 3.30359 3.32511 Alpha virt. eigenvalues -- 3.35552 3.35956 3.36629 3.37851 3.39735 Alpha virt. eigenvalues -- 3.40230 3.43319 3.44404 3.46094 3.49012 Alpha virt. eigenvalues -- 3.52611 3.55021 3.56662 3.58554 3.60004 Alpha virt. eigenvalues -- 3.61129 3.63631 3.64852 3.71267 3.73003 Alpha virt. eigenvalues -- 3.73920 3.77142 3.77393 3.79432 3.83197 Alpha virt. eigenvalues -- 3.93329 4.04800 4.10014 4.13577 4.22101 Alpha virt. eigenvalues -- 4.26085 4.38869 4.49648 4.58593 4.78130 Alpha virt. eigenvalues -- 4.81726 4.85737 4.91803 4.93044 4.95694 Alpha virt. eigenvalues -- 5.17700 5.26452 5.37106 5.53587 5.95261 Alpha virt. eigenvalues -- 6.07300 6.09385 6.15980 6.17507 6.22909 Alpha virt. eigenvalues -- 6.65564 6.72699 6.74753 6.89889 7.07237 Alpha virt. eigenvalues -- 7.14749 7.42760 7.46480 7.60669 23.51929 Alpha virt. eigenvalues -- 23.69569 23.75445 23.82581 23.86247 23.90605 Alpha virt. eigenvalues -- 23.94301 24.03942 35.50866 47.93063 49.86817 Alpha virt. eigenvalues -- 289.63026 289.66578 289.839361020.76500 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.765707 -0.184182 -0.105574 -0.127838 0.104332 -0.041507 2 C -0.184182 4.973676 0.349736 0.077719 -0.117159 -0.009771 3 N -0.105574 0.349736 6.694045 -0.047671 0.046229 0.081380 4 C -0.127838 0.077719 -0.047671 9.599751 -1.755884 0.019834 5 C 0.104332 -0.117159 0.046229 -1.755884 9.717641 -2.557075 6 C -0.041507 -0.009771 0.081380 0.019834 -2.557075 9.356844 7 C 0.010068 -0.010563 -0.008085 -0.807181 0.611809 -0.240047 8 C -0.011834 0.034039 0.070039 1.031979 -1.225479 1.134926 9 C 0.034853 -0.154417 -0.170132 -1.974903 0.468292 -2.111527 10 Br -0.000603 0.003333 -0.024683 -0.017525 -0.051115 0.039085 11 H -0.001345 0.006388 0.002862 0.016769 0.027833 0.000804 12 H 0.000115 -0.000190 -0.001173 -0.008190 0.014358 0.005744 13 H -0.000015 -0.000109 0.000289 -0.001698 0.008367 -0.046405 14 H 0.000165 0.001485 -0.000180 0.034251 -0.066839 0.422042 15 H 0.001832 -0.002034 0.001380 -0.117979 0.513288 -0.050897 16 H 0.039214 -0.039302 0.362219 -0.137413 0.015132 -0.004657 17 O 0.032350 0.421165 0.016030 -0.417719 0.258312 0.121165 18 H 0.370335 -0.005312 0.007166 -0.006154 0.011126 0.000267 19 H 0.432004 -0.054932 0.002204 -0.002818 0.002042 0.000795 20 H 0.363555 -0.004928 0.011777 -0.001348 0.001057 0.001271 7 8 9 10 11 12 1 C 0.010068 -0.011834 0.034853 -0.000603 -0.001345 0.000115 2 C -0.010563 0.034039 -0.154417 0.003333 0.006388 -0.000190 3 N -0.008085 0.070039 -0.170132 -0.024683 0.002862 -0.001173 4 C -0.807181 1.031979 -1.974903 -0.017525 0.016769 -0.008190 5 C 0.611809 -1.225479 0.468292 -0.051115 0.027833 0.014358 6 C -0.240047 1.134926 -2.111527 0.039085 0.000804 0.005744 7 C 5.526224 -0.125338 0.786173 -0.028458 -0.009196 -0.012165 8 C -0.125338 6.178472 -1.391991 0.080475 -0.053977 0.387171 9 C 0.786173 -1.391991 10.522208 0.179792 0.346001 -0.028962 10 Br -0.028458 0.080475 0.179792 34.755313 -0.038552 -0.004110 11 H -0.009196 -0.053977 0.346001 -0.038552 0.505386 -0.004630 12 H -0.012165 0.387171 -0.028962 -0.004110 -0.004630 0.493186 13 H 0.422124 -0.043659 0.013830 -0.000316 -0.000267 -0.005197 14 H -0.061128 0.021734 -0.004565 -0.000275 0.000048 -0.000250 15 H 0.023569 -0.004222 -0.008184 -0.000351 -0.000224 0.000051 16 H 0.003224 -0.007604 0.067668 0.019662 0.001366 -0.000023 17 O 0.003924 0.004590 -0.080726 -0.000855 0.000086 -0.000008 18 H 0.000001 -0.000337 -0.011688 0.000580 0.000034 -0.000000 19 H -0.000047 0.000063 -0.000347 0.000012 0.000001 0.000000 20 H -0.000094 -0.000027 -0.000333 -0.000605 -0.000022 -0.000000 13 14 15 16 17 18 1 C -0.000015 0.000165 0.001832 0.039214 0.032350 0.370335 2 C -0.000109 0.001485 -0.002034 -0.039302 0.421165 -0.005312 3 N 0.000289 -0.000180 0.001380 0.362219 0.016030 0.007166 4 C -0.001698 0.034251 -0.117979 -0.137413 -0.417719 -0.006154 5 C 0.008367 -0.066839 0.513288 0.015132 0.258312 0.011126 6 C -0.046405 0.422042 -0.050897 -0.004657 0.121165 0.000267 7 C 0.422124 -0.061128 0.023569 0.003224 0.003924 0.000001 8 C -0.043659 0.021734 -0.004222 -0.007604 0.004590 -0.000337 9 C 0.013830 -0.004565 -0.008184 0.067668 -0.080726 -0.011688 10 Br -0.000316 -0.000275 -0.000351 0.019662 -0.000855 0.000580 11 H -0.000267 0.000048 -0.000224 0.001366 0.000086 0.000034 12 H -0.005197 -0.000250 0.000051 -0.000023 -0.000008 -0.000000 13 H 0.511744 -0.003727 -0.000170 -0.000002 0.000005 0.000000 14 H -0.003727 0.503535 -0.004622 0.000024 0.000047 -0.000000 15 H -0.000170 -0.004622 0.459716 -0.000275 0.003045 -0.000016 16 H -0.000002 0.000024 -0.000275 0.397048 0.005178 0.001391 17 O 0.000005 0.000047 0.003045 0.005178 7.983959 -0.001123 18 H 0.000000 -0.000000 -0.000016 0.001391 -0.001123 0.504786 19 H -0.000000 -0.000000 0.000028 -0.000354 0.006020 -0.015855 20 H -0.000000 -0.000000 -0.000005 -0.001112 -0.000912 -0.028748 19 20 1 C 0.432004 0.363555 2 C -0.054932 -0.004928 3 N 0.002204 0.011777 4 C -0.002818 -0.001348 5 C 0.002042 0.001057 6 C 0.000795 0.001271 7 C -0.000047 -0.000094 8 C 0.000063 -0.000027 9 C -0.000347 -0.000333 10 Br 0.000012 -0.000605 11 H 0.000001 -0.000022 12 H 0.000000 -0.000000 13 H -0.000000 -0.000000 14 H -0.000000 -0.000000 15 H 0.000028 -0.000005 16 H -0.000354 -0.001112 17 O 0.006020 -0.000912 18 H -0.015855 -0.028748 19 H 0.458873 -0.016711 20 H -0.016711 0.503945 Mulliken charges: 1 1 C -0.681629 2 C 0.715356 3 N -0.287859 4 C 0.644017 5 C -0.026270 6 C -0.122271 7 C -0.084815 8 C -0.079020 9 C -0.481041 10 Br 0.089196 11 H 0.200637 12 H 0.164275 13 H 0.145207 14 H 0.158255 15 H 0.186070 16 H 0.278615 17 O -0.354532 18 H 0.173547 19 H 0.189021 20 H 0.173241 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.145820 2 C 0.715356 3 N -0.009243 4 C 0.644017 5 C 0.159800 6 C 0.035984 7 C 0.060392 8 C 0.085254 9 C -0.280404 10 Br 0.089196 17 O -0.354532 APT charges: 1 1 C -0.154726 2 C 1.304742 3 N -1.069535 4 C 0.786992 5 C -0.498742 6 C 0.590454 7 C -0.220687 8 C 0.041620 9 C 0.027378 10 Br -0.043472 11 H 0.082592 12 H 0.095887 13 H 0.097830 14 H 0.094636 15 H 0.144094 16 H 0.197915 17 O -0.648354 18 H 0.052393 19 H 0.067499 20 H 0.051484 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.016649 2 C 1.304742 3 N -0.871620 4 C 0.786992 5 C -0.354648 6 C 0.685090 7 C -0.122857 8 C 0.137507 9 C 0.109971 10 Br -0.043472 17 O -0.648354 Electronic spatial extent (au): = 2578.0476 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1264 Y= 1.5067 Z= 2.4152 Tot= 2.8494 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.8396 YY= -54.1424 ZZ= -71.2966 XY= -15.6403 XZ= 1.1660 YZ= -2.8746 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.5866 YY= 5.2838 ZZ= -11.8704 XY= -15.6403 XZ= 1.1660 YZ= -2.8746 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.4312 YYY= -4.9022 ZZZ= -3.5884 XYY= -25.7828 XXY= -36.4484 XXZ= 14.4670 XZZ= -11.3135 YZZ= -19.1037 YYZ= -17.2795 XYZ= -3.4469 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1620.1660 YYYY= -859.2619 ZZZZ= -164.2680 XXXY= -99.5829 XXXZ= 26.5278 YYYX= 14.5963 YYYZ= -22.3183 ZZZX= 11.1167 ZZZY= 4.1329 XXYY= -423.2802 XXZZ= -333.4072 YYZZ= -198.6018 XXYZ= 11.8015 YYXZ= 17.7740 ZZXY= 23.7871 N-N= 8.557333244812D+02 E-N=-8.871320664493D+03 KE= 3.009646224518D+03 Exact polarizability: 158.539 -13.559 141.671 -4.188 -8.178 80.088 Approx polarizability: 238.569 -14.724 242.171 -8.040 -17.945 137.816 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 --- -3.5303 -2.7704 -2.3282 -0.0104 -0.0101 -0.0085 Low frequencies --- 29.8927 61.6909 73.2812 Diagonal vibrational polarizability: 70.6282658 31.1069082 229.2372029 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 -- 29.8922 61.6906 73.2810 Red. masses -- 4.5230 4.8489 4.0915 Frc consts -- 0.0024 0.0109 0.0129 IR Inten -- 7.5093 4.7369 2.1564 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.09 -0.22 0.10 0.05 -0.05 -0.10 -0.13 -0.21 2 6 -0.02 0.01 -0.01 0.08 0.06 0.06 -0.04 -0.03 0.03 3 7 -0.04 -0.01 -0.11 0.06 -0.03 -0.06 0.00 0.05 0.21 4 6 -0.01 0.04 -0.04 0.03 -0.06 -0.08 -0.01 0.02 0.12 5 6 0.04 0.09 0.08 -0.02 -0.11 -0.20 -0.05 -0.04 -0.02 6 6 0.05 0.10 0.05 -0.02 -0.11 -0.14 -0.08 -0.09 -0.13 7 6 0.01 0.07 -0.09 0.04 -0.05 0.05 -0.07 -0.07 -0.09 8 6 -0.04 0.04 -0.17 0.08 -0.02 0.13 -0.03 -0.02 0.05 9 6 -0.04 0.04 -0.10 0.07 -0.04 0.03 -0.01 0.02 0.11 10 35 0.01 -0.06 0.06 -0.09 0.02 -0.00 0.07 0.06 -0.01 11 1 -0.06 0.14 -0.05 0.14 -0.09 0.00 -0.05 -0.03 0.09 12 1 -0.07 0.02 -0.26 0.12 0.02 0.25 -0.02 -0.00 0.09 13 1 0.01 0.07 -0.12 0.05 -0.04 0.11 -0.09 -0.10 -0.16 14 1 0.09 0.13 0.12 -0.06 -0.15 -0.25 -0.11 -0.14 -0.25 15 1 0.07 0.11 0.17 -0.05 -0.14 -0.31 -0.05 -0.04 -0.03 16 1 -0.09 -0.06 -0.26 0.09 -0.03 -0.03 0.01 0.09 0.30 17 8 0.05 0.10 0.23 0.08 0.14 0.24 -0.03 -0.03 0.03 18 1 -0.07 0.06 -0.47 0.26 0.17 -0.36 -0.12 0.03 -0.45 19 1 -0.05 -0.05 -0.09 0.15 0.19 0.20 -0.08 -0.11 -0.11 20 1 -0.18 -0.35 -0.29 -0.10 -0.23 -0.12 -0.17 -0.41 -0.27 4 5 6 A A A Frequencies -- 98.1854 139.2326 186.3479 Red. masses -- 1.1461 4.9382 4.7964 Frc consts -- 0.0065 0.0564 0.0981 IR Inten -- 0.5081 3.2472 4.2638 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.05 -0.18 -0.11 0.11 0.02 0.07 -0.09 2 6 -0.00 -0.00 -0.00 -0.06 -0.05 0.00 -0.06 0.05 0.06 3 7 -0.00 0.00 -0.00 -0.10 -0.00 -0.16 -0.01 0.04 0.24 4 6 -0.00 0.00 -0.00 -0.06 0.03 -0.14 -0.04 -0.03 0.02 5 6 0.00 0.01 0.01 -0.10 0.00 -0.22 0.02 -0.11 -0.14 6 6 0.01 0.02 0.02 -0.08 0.04 -0.02 0.14 0.04 -0.01 7 6 0.00 0.01 0.01 -0.02 0.09 0.20 0.15 0.19 0.15 8 6 -0.00 0.00 -0.01 -0.01 0.05 0.13 0.01 0.13 -0.02 9 6 -0.00 0.00 -0.01 -0.01 0.04 -0.02 -0.08 0.01 -0.05 10 35 0.00 -0.00 0.00 0.10 -0.00 -0.00 0.00 -0.08 -0.02 11 1 -0.01 0.01 -0.01 0.08 0.04 -0.03 -0.15 0.01 -0.05 12 1 -0.01 0.00 -0.01 0.02 0.06 0.21 -0.03 0.20 -0.06 13 1 0.00 0.01 0.02 0.01 0.14 0.37 0.24 0.31 0.30 14 1 0.01 0.02 0.04 -0.14 0.04 -0.04 0.21 0.03 -0.01 15 1 0.00 0.01 0.01 -0.15 -0.04 -0.37 0.02 -0.22 -0.23 16 1 -0.00 0.01 0.01 -0.15 0.01 -0.15 0.03 0.08 0.36 17 8 -0.01 -0.03 -0.07 0.03 -0.05 0.09 -0.15 0.04 -0.02 18 1 0.33 0.17 -0.41 -0.24 -0.12 0.16 -0.01 0.10 -0.11 19 1 0.11 0.20 0.55 -0.14 -0.23 0.15 -0.03 0.14 -0.20 20 1 -0.45 -0.35 -0.05 -0.25 -0.02 0.13 0.15 -0.00 -0.11 7 8 9 A A A Frequencies -- 204.8325 301.9576 336.6241 Red. masses -- 6.2772 3.9148 3.9920 Frc consts -- 0.1552 0.2103 0.2665 IR Inten -- 1.2828 0.7489 3.2052 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.12 0.02 -0.14 0.03 0.04 0.26 -0.02 -0.04 2 6 0.15 0.08 0.03 -0.05 0.06 -0.04 0.08 -0.10 0.01 3 7 0.13 0.27 0.17 -0.03 0.01 -0.07 -0.01 -0.02 -0.02 4 6 0.05 0.13 -0.03 0.01 0.06 0.11 -0.03 0.03 0.07 5 6 -0.04 0.13 -0.06 0.10 0.09 0.17 -0.08 0.06 0.08 6 6 -0.08 0.08 0.02 0.05 -0.03 -0.18 -0.12 0.02 -0.10 7 6 -0.04 -0.01 0.08 0.08 0.01 -0.06 -0.11 0.14 0.03 8 6 0.02 -0.05 0.00 0.10 0.11 0.20 -0.10 0.15 0.07 9 6 0.06 -0.01 -0.08 0.02 0.01 0.08 -0.11 0.08 0.00 10 35 -0.08 -0.07 -0.02 -0.01 -0.07 -0.03 0.00 -0.03 -0.02 11 1 0.10 -0.04 -0.10 0.04 -0.12 0.03 -0.17 0.05 -0.00 12 1 0.05 -0.11 0.01 0.14 0.27 0.42 -0.07 0.20 0.17 13 1 -0.07 -0.03 0.17 0.08 0.01 -0.08 -0.08 0.19 0.08 14 1 -0.16 0.11 0.07 -0.01 -0.15 -0.44 -0.12 -0.08 -0.31 15 1 -0.04 0.19 -0.04 0.13 0.06 0.24 -0.09 0.06 0.05 16 1 0.15 0.31 0.28 -0.03 -0.04 -0.20 -0.07 -0.05 -0.10 17 8 0.29 -0.03 -0.08 -0.03 0.06 -0.02 0.12 -0.12 0.02 18 1 -0.33 -0.01 -0.00 -0.18 0.03 0.05 0.42 -0.08 -0.05 19 1 -0.06 -0.37 0.02 -0.10 -0.08 0.11 0.19 0.23 -0.11 20 1 -0.17 -0.14 0.01 -0.25 0.08 0.05 0.39 -0.05 -0.05 10 11 12 A A A Frequencies -- 353.5585 445.9132 519.3183 Red. masses -- 4.9992 2.9972 3.1863 Frc consts -- 0.3682 0.3511 0.5063 IR Inten -- 1.5962 6.5745 4.9174 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.04 0.01 -0.03 -0.01 0.01 0.02 0.01 -0.00 2 6 0.09 0.13 -0.10 0.01 0.02 -0.01 -0.05 -0.06 -0.08 3 7 0.01 0.00 -0.08 0.03 -0.02 0.01 -0.03 0.03 -0.06 4 6 -0.12 -0.15 0.12 0.05 0.01 0.06 0.03 0.14 0.19 5 6 -0.05 -0.22 0.03 0.04 0.02 0.12 -0.01 0.04 -0.09 6 6 0.08 -0.08 0.04 -0.05 -0.12 -0.14 0.02 0.08 -0.01 7 6 0.02 0.06 -0.01 0.03 0.05 0.20 0.08 -0.00 0.08 8 6 -0.14 0.06 -0.04 -0.03 -0.08 -0.14 0.02 -0.09 -0.12 9 6 -0.19 -0.05 0.13 -0.01 -0.06 -0.18 0.06 0.04 0.24 10 35 0.02 0.01 0.00 0.00 0.03 0.02 -0.02 -0.02 -0.02 11 1 -0.32 -0.02 0.15 -0.09 0.05 -0.12 -0.07 -0.00 0.23 12 1 -0.22 0.13 -0.17 -0.04 -0.18 -0.25 -0.11 -0.21 -0.53 13 1 0.09 0.13 -0.08 0.09 0.13 0.38 -0.01 -0.12 -0.07 14 1 0.21 -0.10 0.01 -0.17 -0.31 -0.57 -0.11 -0.02 -0.24 15 1 -0.02 -0.38 -0.03 0.00 0.02 0.02 -0.08 -0.15 -0.44 16 1 0.22 -0.04 -0.06 -0.01 -0.11 -0.24 -0.09 0.02 -0.11 17 8 0.25 0.09 -0.07 -0.03 0.03 -0.02 0.00 -0.02 0.04 18 1 -0.21 0.07 0.03 -0.07 0.00 0.02 0.18 -0.10 0.06 19 1 -0.03 -0.17 0.10 -0.01 -0.09 0.04 0.01 0.13 0.06 20 1 -0.25 0.11 0.03 -0.09 0.01 0.02 -0.02 0.11 0.02 13 14 15 A A A Frequencies -- 532.7119 582.2664 608.6289 Red. masses -- 4.7332 2.5829 6.2507 Frc consts -- 0.7914 0.5159 1.3642 IR Inten -- 1.4128 0.2904 8.2039 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.15 0.06 0.00 0.01 0.02 -0.03 0.04 -0.01 2 6 0.15 0.00 -0.06 0.06 0.11 0.29 -0.07 -0.02 -0.01 3 7 0.18 -0.12 -0.01 -0.02 -0.04 -0.11 -0.02 0.01 0.02 4 6 0.15 -0.07 0.07 -0.00 0.00 0.01 -0.13 -0.13 0.02 5 6 -0.12 -0.07 0.01 -0.02 0.01 0.01 -0.30 -0.05 0.12 6 6 -0.11 0.03 0.05 -0.00 0.03 -0.00 -0.09 0.26 -0.11 7 6 -0.15 0.16 -0.04 0.01 0.01 0.01 0.06 0.10 -0.05 8 6 0.05 0.12 -0.06 0.02 -0.01 -0.02 0.35 0.00 -0.10 9 6 0.11 0.10 0.05 0.02 0.01 0.07 0.08 -0.28 -0.01 10 35 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 0.01 0.02 0.01 11 1 -0.05 0.08 0.06 0.01 0.01 0.07 -0.01 -0.22 0.03 12 1 0.09 -0.02 -0.08 -0.02 -0.04 -0.14 0.33 0.08 -0.09 13 1 -0.20 0.10 -0.09 -0.03 -0.04 -0.06 -0.16 -0.14 0.18 14 1 0.05 0.00 0.02 -0.03 -0.02 -0.11 0.10 0.24 -0.12 15 1 -0.22 0.03 -0.13 -0.04 -0.06 -0.12 -0.19 -0.16 0.27 16 1 0.20 -0.11 0.02 -0.04 -0.08 -0.20 0.07 0.00 0.07 17 8 -0.17 0.14 -0.01 -0.02 -0.04 -0.10 0.06 -0.05 0.02 18 1 -0.21 -0.09 0.10 -0.37 0.33 -0.25 0.09 -0.01 0.00 19 1 0.13 -0.53 0.21 -0.07 -0.11 -0.31 -0.06 0.18 -0.03 20 1 -0.26 -0.04 0.08 0.31 -0.47 -0.10 0.03 0.06 -0.01 16 17 18 A A A Frequencies -- 652.4412 684.0951 746.4836 Red. masses -- 4.6862 1.2599 2.7060 Frc consts -- 1.1753 0.3474 0.8884 IR Inten -- 102.0651 65.8036 2.3183 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.24 -0.05 -0.02 0.02 -0.00 -0.01 0.02 0.00 2 6 -0.16 -0.00 0.03 -0.02 -0.00 0.01 -0.00 0.00 0.01 3 7 0.02 -0.10 0.08 -0.01 -0.04 -0.11 -0.00 -0.03 -0.04 4 6 0.11 -0.04 0.00 0.02 0.01 0.03 0.08 0.11 0.26 5 6 0.01 -0.09 0.02 0.01 0.00 0.02 -0.02 -0.03 -0.10 6 6 -0.06 -0.11 0.08 -0.01 -0.03 -0.01 0.01 0.02 0.05 7 6 -0.13 0.09 0.00 -0.01 0.01 0.01 -0.03 -0.05 -0.10 8 6 0.07 0.06 -0.03 0.00 -0.01 -0.03 0.02 -0.01 -0.01 9 6 0.17 0.19 -0.03 0.02 0.02 -0.01 -0.04 -0.07 -0.16 10 35 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.01 11 1 0.13 0.18 -0.03 -0.06 0.03 0.01 -0.27 -0.15 -0.17 12 1 0.15 -0.19 -0.05 0.04 0.00 0.06 0.18 0.20 0.54 13 1 -0.15 0.07 -0.10 0.02 0.05 0.11 0.07 0.11 0.32 14 1 0.04 -0.16 0.01 0.00 -0.01 0.02 0.05 0.12 0.27 15 1 -0.06 0.00 -0.08 0.02 0.04 0.06 -0.07 -0.09 -0.28 16 1 -0.03 -0.23 -0.27 0.20 0.32 0.89 -0.06 -0.09 -0.22 17 8 0.15 -0.11 0.01 0.01 -0.01 0.01 0.00 -0.01 -0.01 18 1 -0.02 0.17 -0.05 -0.03 0.04 -0.02 -0.04 0.05 -0.02 19 1 -0.24 0.46 -0.11 -0.03 0.05 -0.03 -0.02 0.01 -0.03 20 1 -0.06 0.21 -0.06 0.03 -0.02 -0.01 0.00 -0.02 -0.01 19 20 21 A A A Frequencies -- 783.7616 816.7632 857.1106 Red. masses -- 1.5252 4.3198 4.4317 Frc consts -- 0.5520 1.6979 1.9182 IR Inten -- 40.2172 54.1224 55.3638 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 0.03 -0.13 0.05 -0.11 0.08 -0.01 2 6 0.01 0.01 0.00 -0.12 -0.01 0.03 -0.08 -0.08 0.05 3 7 -0.01 -0.00 0.02 0.07 0.32 -0.14 0.29 0.06 -0.08 4 6 -0.02 -0.02 -0.03 -0.07 0.06 0.02 0.15 -0.03 -0.04 5 6 -0.01 -0.00 -0.00 -0.05 -0.18 0.07 0.04 0.05 -0.06 6 6 -0.02 -0.02 -0.07 0.02 -0.19 0.08 -0.02 0.05 -0.07 7 6 0.01 -0.02 -0.01 -0.02 0.05 -0.02 -0.03 0.07 -0.00 8 6 -0.01 -0.06 -0.12 0.07 0.03 -0.04 -0.16 0.03 0.02 9 6 0.02 0.08 0.12 0.07 0.05 -0.03 -0.07 -0.23 0.12 10 35 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 1 -0.03 0.23 0.18 0.05 0.07 -0.02 -0.06 -0.23 0.12 12 1 0.13 0.14 0.39 0.13 -0.04 0.04 -0.27 0.19 -0.09 13 1 0.16 0.21 0.61 0.06 0.13 -0.04 0.05 0.18 0.06 14 1 0.06 0.13 0.27 0.21 -0.23 0.07 0.02 0.15 0.14 15 1 0.08 0.12 0.31 -0.01 -0.25 0.13 0.10 0.25 0.24 16 1 -0.05 -0.06 -0.15 0.10 0.27 -0.25 0.35 -0.00 -0.21 17 8 0.00 0.01 -0.01 -0.07 -0.01 0.02 -0.06 -0.09 0.05 18 1 -0.01 0.01 -0.00 0.30 -0.21 -0.02 0.04 0.04 -0.04 19 1 0.01 -0.03 0.00 -0.08 0.24 -0.08 -0.19 0.32 -0.08 20 1 -0.00 -0.01 0.00 0.32 -0.20 0.03 0.04 0.05 -0.01 22 23 24 A A A Frequencies -- 906.7224 961.0461 990.5402 Red. masses -- 1.4340 5.4130 2.5662 Frc consts -- 0.6946 2.9456 1.4835 IR Inten -- 4.8549 34.2932 47.1457 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.05 0.01 0.01 0.03 0.17 -0.07 2 6 0.01 0.01 -0.00 -0.03 -0.03 0.02 0.14 -0.11 0.01 3 7 -0.04 -0.02 -0.01 0.19 -0.02 -0.04 0.00 0.08 -0.03 4 6 0.00 0.04 0.08 -0.01 -0.05 0.06 -0.00 0.04 -0.02 5 6 -0.02 -0.05 -0.10 -0.20 -0.09 0.06 -0.09 -0.01 0.03 6 6 -0.02 -0.04 -0.06 0.02 0.20 -0.08 -0.04 -0.10 0.05 7 6 0.01 0.03 0.05 0.22 -0.18 0.04 0.11 -0.02 -0.01 8 6 0.03 0.02 0.04 -0.12 -0.09 0.10 0.04 0.03 -0.02 9 6 0.01 0.01 -0.02 -0.03 0.33 -0.14 -0.03 0.01 0.00 10 35 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 1 -0.00 -0.12 -0.07 -0.06 0.17 -0.20 -0.07 0.10 0.04 12 1 -0.07 -0.16 -0.35 -0.13 -0.11 0.06 -0.01 0.19 -0.03 13 1 -0.05 -0.06 -0.16 0.14 -0.32 -0.12 0.15 -0.00 -0.14 14 1 0.09 0.13 0.33 -0.07 0.22 -0.07 -0.06 -0.10 0.07 15 1 0.18 0.29 0.70 -0.06 -0.27 0.26 -0.16 0.12 0.01 16 1 -0.08 -0.03 -0.05 0.34 -0.06 -0.04 -0.21 0.14 -0.02 17 8 0.01 0.01 -0.01 -0.02 -0.02 0.01 -0.06 -0.11 0.05 18 1 -0.02 0.01 -0.00 0.06 -0.02 -0.02 -0.42 0.28 0.04 19 1 0.02 -0.05 0.00 -0.10 0.16 -0.04 0.18 -0.34 0.09 20 1 -0.00 -0.02 0.00 0.07 -0.00 0.01 -0.43 0.23 -0.06 25 26 27 A A A Frequencies -- 1009.8921 1016.8837 1049.2642 Red. masses -- 1.4199 1.9681 1.4254 Frc consts -- 0.8532 1.1991 0.9246 IR Inten -- 14.9137 20.6958 3.8248 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.02 0.03 0.05 -0.02 0.00 0.01 0.02 2 6 0.03 -0.02 0.00 0.04 -0.03 0.00 -0.00 -0.01 -0.02 3 7 -0.01 0.02 -0.01 -0.01 0.04 -0.02 -0.00 0.00 0.01 4 6 -0.02 0.01 0.01 -0.04 0.01 0.03 0.00 0.00 -0.00 5 6 0.01 -0.02 0.04 0.05 -0.06 -0.02 0.01 0.03 0.09 6 6 0.04 0.03 -0.05 0.10 0.10 -0.04 -0.03 -0.05 -0.14 7 6 -0.07 -0.02 -0.08 -0.12 0.06 0.08 0.02 0.03 0.06 8 6 -0.03 0.01 0.09 -0.09 -0.08 -0.04 -0.02 -0.01 -0.01 9 6 0.06 0.01 -0.01 0.07 -0.02 -0.01 0.02 -0.00 -0.01 10 35 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 11 1 0.19 -0.17 -0.09 0.18 0.02 -0.01 0.03 -0.06 -0.03 12 1 -0.15 -0.31 -0.45 0.14 -0.12 0.50 -0.00 0.00 0.04 13 1 0.11 0.26 0.58 -0.28 -0.15 -0.28 -0.05 -0.08 -0.27 14 1 0.18 0.07 0.05 0.24 0.01 -0.22 0.21 0.31 0.69 15 1 0.02 -0.23 -0.11 0.23 -0.30 0.22 -0.12 -0.20 -0.44 16 1 -0.05 0.04 0.02 -0.06 0.06 -0.02 -0.02 -0.00 -0.02 17 8 -0.01 -0.02 0.01 -0.02 -0.03 0.02 0.00 0.00 0.00 18 1 -0.09 0.05 0.02 -0.16 0.10 0.02 -0.03 0.05 -0.03 19 1 0.06 -0.10 0.03 0.09 -0.17 0.04 -0.01 -0.01 -0.04 20 1 -0.10 0.06 -0.01 -0.16 0.07 -0.02 0.03 -0.06 -0.00 28 29 30 A A A Frequencies -- 1059.1535 1060.3280 1085.9833 Red. masses -- 2.1906 1.7647 1.1496 Frc consts -- 1.4478 1.1690 0.7988 IR Inten -- 2.1905 4.8966 2.2463 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.03 -0.01 -0.03 -0.05 -0.15 -0.00 0.00 0.01 2 6 -0.01 0.04 0.02 0.04 0.06 0.18 -0.00 -0.00 -0.01 3 7 -0.06 -0.04 0.01 0.00 -0.01 -0.03 0.01 -0.00 -0.00 4 6 0.04 0.04 0.02 -0.00 -0.00 0.00 0.01 0.01 0.04 5 6 -0.12 -0.02 0.02 0.02 0.00 0.01 0.01 -0.01 -0.01 6 6 -0.01 -0.01 0.02 -0.00 -0.01 -0.02 0.00 0.01 -0.01 7 6 0.10 0.03 -0.03 -0.01 0.00 0.01 -0.01 -0.02 -0.00 8 6 -0.17 0.00 -0.01 0.02 -0.00 0.00 0.02 0.02 0.05 9 6 0.17 -0.09 -0.01 -0.02 0.01 0.00 -0.03 -0.07 -0.04 10 35 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 11 1 0.64 0.01 -0.02 -0.05 0.06 0.03 0.20 0.90 0.33 12 1 -0.20 0.24 0.15 0.03 -0.02 0.00 -0.03 -0.05 -0.12 13 1 0.34 0.31 -0.23 -0.06 -0.06 -0.02 -0.05 -0.05 0.03 14 1 0.04 -0.06 -0.06 0.03 0.05 0.11 0.02 0.04 0.06 15 1 -0.18 0.12 0.03 0.01 -0.05 -0.06 0.02 -0.05 -0.01 16 1 -0.13 -0.00 0.06 0.02 0.00 -0.01 0.01 0.00 0.01 17 8 0.02 0.02 -0.02 -0.01 -0.02 -0.03 -0.00 0.00 0.00 18 1 0.09 -0.10 0.04 0.31 -0.45 0.27 -0.01 0.02 -0.02 19 1 0.00 0.03 0.05 0.08 0.12 0.34 -0.01 0.01 -0.02 20 1 0.01 0.05 0.01 -0.26 0.57 0.01 0.02 -0.03 0.00 31 32 33 A A A Frequencies -- 1154.3542 1202.9386 1212.2661 Red. masses -- 2.1423 1.3596 1.1086 Frc consts -- 1.6819 1.1592 0.9599 IR Inten -- 452.3494 10.0868 3.3131 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.01 0.03 0.05 -0.00 -0.01 -0.01 -0.00 0.00 2 6 0.25 -0.06 -0.03 -0.10 0.04 0.01 0.02 -0.01 -0.00 3 7 -0.05 0.02 0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 4 6 0.04 -0.01 -0.01 0.08 0.01 -0.03 0.00 0.02 0.01 5 6 -0.04 -0.00 0.01 -0.06 -0.01 0.02 0.03 -0.03 0.00 6 6 0.06 -0.00 -0.01 0.06 -0.00 -0.01 -0.03 -0.01 0.01 7 6 -0.02 -0.01 0.01 -0.01 -0.02 0.01 -0.01 -0.03 0.02 8 6 0.00 -0.01 0.01 -0.01 -0.02 0.01 0.00 0.04 -0.04 9 6 -0.02 0.01 0.00 -0.04 0.01 0.01 0.01 0.01 -0.01 10 35 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 11 1 -0.04 -0.01 -0.00 -0.07 0.01 0.01 0.33 -0.09 -0.08 12 1 0.03 -0.08 0.02 -0.07 0.10 -0.03 -0.25 0.63 -0.15 13 1 -0.08 -0.08 0.05 -0.22 -0.26 0.16 -0.32 -0.39 0.26 14 1 0.36 -0.07 -0.08 0.69 -0.12 -0.13 -0.09 0.01 0.03 15 1 -0.14 0.20 -0.02 -0.26 0.41 -0.10 0.11 -0.20 0.05 16 1 -0.30 0.08 0.03 -0.05 0.02 0.00 -0.02 0.01 0.01 17 8 -0.04 0.02 0.00 0.02 -0.00 -0.00 -0.00 0.00 -0.00 18 1 0.21 -0.02 -0.16 -0.04 -0.02 0.06 0.01 0.00 -0.01 19 1 -0.31 0.56 -0.14 0.10 -0.16 0.04 -0.02 0.04 -0.01 20 1 0.25 0.06 0.05 -0.06 -0.05 -0.02 0.01 0.01 0.00 34 35 36 A A A Frequencies -- 1282.4594 1348.7025 1384.4976 Red. masses -- 1.5803 2.4380 1.5905 Frc consts -- 1.5314 2.6129 1.7962 IR Inten -- 46.1944 144.4276 5.5131 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.00 2 6 0.02 -0.01 -0.00 0.01 0.02 -0.01 0.02 -0.02 0.00 3 7 0.03 -0.00 -0.01 -0.07 0.09 -0.02 0.03 -0.05 0.02 4 6 -0.15 -0.06 0.09 -0.03 -0.19 0.07 -0.12 0.06 -0.01 5 6 0.02 0.07 -0.04 0.04 0.02 -0.02 -0.02 0.10 -0.04 6 6 0.03 -0.03 0.00 0.06 0.01 -0.02 -0.03 -0.03 0.02 7 6 -0.01 0.01 0.00 -0.01 -0.05 0.02 -0.03 -0.03 0.02 8 6 0.02 0.00 -0.03 -0.09 0.08 0.01 0.02 -0.03 0.02 9 6 -0.04 0.03 -0.01 0.22 -0.02 -0.04 0.09 -0.01 -0.02 10 35 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 11 1 0.62 -0.07 -0.12 -0.62 0.13 0.10 -0.38 0.08 0.06 12 1 0.10 -0.09 0.04 -0.14 0.16 -0.05 -0.18 0.36 -0.11 13 1 -0.02 -0.00 0.02 -0.14 -0.19 0.10 0.15 0.18 -0.13 14 1 0.09 -0.04 0.01 -0.31 0.09 0.04 0.54 -0.14 -0.08 15 1 -0.16 0.45 -0.15 -0.16 0.42 -0.13 0.15 -0.25 0.06 16 1 0.49 -0.13 -0.05 0.13 0.02 -0.07 0.32 -0.14 -0.02 17 8 -0.02 -0.03 0.02 -0.01 -0.03 0.01 -0.00 0.00 0.00 18 1 -0.00 0.02 -0.02 -0.02 0.00 0.01 -0.01 0.05 -0.07 19 1 -0.00 -0.00 -0.00 0.02 -0.01 0.00 -0.02 0.02 -0.00 20 1 0.00 0.03 0.00 -0.02 0.00 -0.00 0.01 0.08 0.02 37 38 39 A A A Frequencies -- 1404.6940 1448.9837 1462.2167 Red. masses -- 1.2590 1.8309 1.0846 Frc consts -- 1.4637 2.2648 1.3663 IR Inten -- 49.8476 54.3807 22.3116 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.12 0.03 0.02 -0.00 -0.00 0.05 0.00 -0.01 2 6 -0.03 0.01 0.00 -0.01 0.01 -0.00 0.01 -0.02 0.00 3 7 0.00 0.00 -0.00 -0.03 0.05 -0.01 0.02 -0.01 0.00 4 6 0.01 0.00 -0.00 0.07 -0.09 0.03 -0.02 -0.00 0.01 5 6 0.00 -0.01 0.00 0.03 -0.04 0.01 -0.01 0.03 -0.01 6 6 -0.00 0.00 -0.00 0.02 0.07 -0.03 0.00 -0.01 0.01 7 6 0.01 0.01 -0.00 -0.13 -0.06 0.06 0.01 -0.00 -0.00 8 6 -0.00 -0.00 0.00 0.10 -0.10 0.01 -0.01 0.02 -0.01 9 6 -0.01 -0.00 0.00 -0.05 0.05 -0.01 0.01 -0.00 -0.00 10 35 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 11 1 0.02 -0.00 -0.00 0.12 0.01 -0.04 0.00 -0.00 -0.00 12 1 0.01 -0.03 0.01 -0.19 0.52 -0.17 0.02 -0.05 0.01 13 1 -0.01 -0.02 0.01 0.36 0.51 -0.31 -0.02 -0.04 0.02 14 1 -0.02 0.01 0.00 -0.05 0.09 -0.02 0.04 -0.02 0.00 15 1 -0.02 0.03 -0.01 -0.06 0.15 -0.04 0.03 -0.04 0.01 16 1 -0.00 0.00 0.00 -0.09 0.07 -0.01 -0.06 0.01 0.01 17 8 0.01 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.02 -0.01 18 1 -0.39 0.33 -0.35 -0.06 -0.03 0.09 -0.28 -0.20 0.50 19 1 -0.09 0.43 -0.14 -0.01 0.08 -0.03 -0.10 0.47 -0.15 20 1 -0.28 0.53 0.16 -0.08 -0.08 -0.02 -0.41 -0.43 -0.11 40 41 42 A A A Frequencies -- 1475.2477 1500.4971 1546.7050 Red. masses -- 1.0430 3.4106 2.4182 Frc consts -- 1.3374 4.5243 3.4085 IR Inten -- 14.4060 621.4541 196.8027 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.05 0.01 -0.01 0.00 0.01 0.00 -0.00 2 6 -0.00 -0.01 -0.02 -0.04 0.04 -0.01 0.06 0.03 -0.03 3 7 0.00 0.00 0.00 -0.05 0.05 -0.01 -0.17 0.08 0.01 4 6 -0.00 0.00 0.00 0.16 -0.18 0.05 0.14 -0.04 -0.01 5 6 0.00 -0.00 -0.00 -0.15 0.24 -0.07 0.07 -0.04 -0.00 6 6 -0.00 0.00 -0.00 0.07 -0.07 0.01 -0.17 0.05 0.03 7 6 -0.00 0.00 -0.00 -0.03 -0.13 0.06 0.08 0.05 -0.04 8 6 0.00 -0.00 0.00 -0.00 0.15 -0.07 -0.02 -0.04 0.02 9 6 -0.00 -0.00 -0.00 -0.05 0.01 0.01 -0.02 0.00 0.00 10 35 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 11 1 0.00 0.00 -0.00 0.26 -0.06 -0.05 0.01 0.01 0.00 12 1 -0.00 0.00 -0.00 0.18 -0.17 0.03 -0.01 -0.08 0.03 13 1 -0.00 0.00 -0.00 0.10 -0.00 -0.02 -0.00 -0.05 0.02 14 1 -0.00 0.00 0.00 0.16 -0.10 0.01 0.27 -0.03 -0.06 15 1 -0.00 0.00 -0.00 0.30 -0.66 0.21 0.13 -0.15 0.04 16 1 -0.01 -0.00 -0.01 -0.06 0.05 -0.00 0.82 -0.20 -0.11 17 8 0.00 0.00 0.00 -0.00 -0.02 0.01 -0.03 -0.04 0.02 18 1 -0.47 0.09 0.12 0.03 0.03 -0.08 -0.04 -0.04 0.09 19 1 0.14 0.24 0.66 0.03 -0.08 0.03 -0.02 0.09 -0.03 20 1 0.49 -0.05 -0.03 0.06 0.07 0.02 -0.06 -0.08 -0.02 43 44 45 A A A Frequencies -- 1566.8849 1664.8868 1842.1205 Red. masses -- 2.3929 5.0910 9.4436 Frc consts -- 3.4613 8.3143 18.8809 IR Inten -- 79.7506 74.7767 158.3868 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 0.01 -0.06 0.02 2 6 0.03 0.01 -0.01 0.01 -0.02 0.01 0.11 0.63 -0.26 3 7 -0.06 -0.03 0.03 -0.00 -0.02 0.01 0.11 -0.08 0.01 4 6 0.06 0.16 -0.08 -0.04 0.12 -0.05 -0.06 0.07 -0.02 5 6 -0.13 -0.03 0.05 0.11 -0.17 0.05 0.01 -0.02 0.00 6 6 0.22 -0.04 -0.04 -0.12 0.13 -0.02 -0.01 0.00 0.00 7 6 -0.09 -0.02 0.03 -0.06 -0.33 0.15 0.00 -0.00 0.00 8 6 0.02 0.02 -0.01 -0.02 0.34 -0.14 0.00 0.01 -0.00 9 6 -0.01 -0.02 0.02 0.02 -0.06 0.03 0.01 -0.01 0.00 10 35 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 1 -0.09 -0.01 0.02 0.05 -0.09 0.00 -0.02 -0.01 0.01 12 1 0.01 0.05 -0.02 0.32 -0.28 0.04 0.01 -0.02 0.00 13 1 -0.06 0.02 0.00 0.41 0.14 -0.16 0.00 -0.00 0.00 14 1 -0.49 0.08 0.10 0.33 0.07 -0.12 0.02 -0.01 -0.01 15 1 -0.15 -0.04 0.06 -0.09 0.24 -0.08 0.03 -0.06 0.02 16 1 0.71 -0.25 -0.06 0.14 -0.06 -0.01 -0.45 0.08 0.07 17 8 -0.01 -0.02 0.01 0.00 0.01 -0.00 -0.12 -0.38 0.17 18 1 -0.04 -0.02 0.05 -0.00 0.00 0.00 0.04 -0.10 0.10 19 1 -0.02 0.07 -0.02 -0.01 0.01 -0.00 -0.05 0.18 -0.06 20 1 -0.05 -0.05 -0.01 -0.01 -0.00 -0.00 0.02 -0.15 -0.02 46 47 48 A A A Frequencies -- 3034.5294 3075.7281 3090.7361 Red. masses -- 1.0393 1.0834 1.0999 Frc consts -- 5.6384 6.0385 6.1906 IR Inten -- 10.2916 13.3846 0.0625 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.02 -0.00 0.00 0.00 -0.02 -0.03 -0.08 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 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 6 0.00 -0.00 0.00 -0.01 0.03 -0.08 -0.00 0.00 -0.00 10 35 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 11 1 -0.00 0.00 -0.00 0.09 -0.37 0.92 0.00 -0.00 0.00 12 1 0.00 0.00 -0.00 0.02 0.01 -0.01 0.00 0.00 0.00 13 1 -0.00 0.00 -0.00 0.00 -0.00 -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 -0.22 -0.52 -0.35 -0.00 -0.00 -0.00 0.24 0.56 0.35 19 1 0.31 0.07 -0.09 0.00 0.00 -0.00 -0.00 -0.01 -0.02 20 1 -0.01 -0.14 0.65 -0.00 -0.00 0.00 -0.02 -0.17 0.68 49 50 51 A A A Frequencies -- 3161.7525 3181.9207 3198.0683 Red. masses -- 1.1003 1.0914 1.0892 Frc consts -- 6.4804 6.5107 6.5636 IR Inten -- 0.6417 1.1884 3.9517 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 0.03 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 -0.01 -0.08 0.04 -0.00 -0.02 0.01 7 6 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.04 -0.03 0.00 8 6 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.06 -0.02 0.03 9 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 35 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 11 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 12 1 -0.00 -0.00 0.00 -0.07 -0.02 0.03 0.70 0.25 -0.29 13 1 0.00 -0.00 0.00 0.16 -0.14 0.01 -0.44 0.36 -0.03 14 1 0.00 0.00 -0.00 0.09 0.87 -0.40 0.02 0.17 -0.08 15 1 0.00 0.00 -0.00 -0.06 -0.02 0.02 -0.01 -0.01 0.01 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 0.07 0.17 0.12 -0.00 -0.00 -0.00 0.00 0.00 0.00 19 1 0.89 0.19 -0.26 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 1 -0.01 0.05 -0.22 -0.00 -0.00 0.00 0.00 0.00 -0.00 52 53 54 A A A Frequencies -- 3211.2648 3250.8382 3538.5007 Red. masses -- 1.0987 1.0931 1.0772 Frc consts -- 6.6752 6.8062 7.9465 IR Inten -- 4.1814 24.2359 62.6618 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 -0.02 -0.07 0.03 4 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.00 -0.00 0.00 -0.08 -0.03 0.03 -0.00 0.00 -0.00 6 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 7 6 -0.05 0.05 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 8 6 -0.05 -0.02 0.02 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 35 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 11 1 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 12 1 0.52 0.19 -0.22 -0.01 -0.00 0.00 0.00 0.00 -0.00 13 1 0.60 -0.51 0.05 -0.01 0.01 -0.00 -0.00 0.00 0.00 14 1 -0.01 -0.11 0.05 0.00 0.06 -0.03 0.00 -0.00 0.00 15 1 0.02 0.01 -0.01 0.87 0.32 -0.36 -0.00 -0.00 0.00 16 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.21 0.90 -0.37 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 35 and mass 78.91834 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 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 -- 1751.160137 3010.239841 4495.507044 X 0.991213 -0.132216 -0.003839 Y 0.132093 0.990965 -0.023244 Z 0.006877 0.022532 0.999722 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04946 0.02877 0.01927 Rotational constants (GHZ): 1.03060 0.59953 0.40145 Zero-point vibrational energy 409097.2 (Joules/Mol) 97.77657 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 43.01 88.76 105.44 141.27 200.32 (Kelvin) 268.11 294.71 434.45 484.33 508.69 641.57 747.18 766.45 837.75 875.68 938.72 984.26 1074.02 1127.66 1175.14 1233.19 1304.57 1382.73 1425.17 1453.01 1463.07 1509.66 1523.89 1525.58 1562.49 1660.86 1730.76 1744.18 1845.17 1940.48 1991.98 2021.04 2084.76 2103.80 2122.55 2158.88 2225.36 2254.40 2395.40 2650.40 4366.01 4425.29 4446.88 4549.06 4578.07 4601.31 4620.29 4677.23 5091.11 Zero-point correction= 0.155817 (Hartree/Particle) Thermal correction to Energy= 0.166826 Thermal correction to Enthalpy= 0.167770 Thermal correction to Gibbs Free Energy= 0.116540 Sum of electronic and zero-point Energies= -3014.097848 Sum of electronic and thermal Energies= -3014.086839 Sum of electronic and thermal Enthalpies= -3014.085895 Sum of electronic and thermal Free Energies= -3014.137125 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 104.685 39.438 107.823 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.986 Rotational 0.889 2.981 31.539 Vibrational 102.907 33.476 34.299 Vibration 1 0.594 1.984 5.837 Vibration 2 0.597 1.973 4.402 Vibration 3 0.599 1.967 4.063 Vibration 4 0.604 1.950 3.490 Vibration 5 0.615 1.914 2.814 Vibration 6 0.632 1.859 2.264 Vibration 7 0.640 1.833 2.089 Vibration 8 0.694 1.670 1.406 Vibration 9 0.717 1.602 1.228 Vibration 10 0.730 1.568 1.150 Vibration 11 0.805 1.370 0.808 Vibration 12 0.874 1.207 0.612 Vibration 13 0.888 1.178 0.581 Vibration 14 0.939 1.070 0.481 Vibration 15 0.968 1.014 0.435 Q Log10(Q) Ln(Q) Total Bot 0.248647D-53 -53.604417 -123.428732 Total V=0 0.116495D+19 18.066307 41.599210 Vib (Bot) 0.115971D-67 -67.935650 -156.427615 Vib (Bot) 1 0.692639D+01 0.840507 1.935339 Vib (Bot) 2 0.334672D+01 0.524619 1.207981 Vib (Bot) 3 0.281313D+01 0.449189 1.034297 Vib (Bot) 4 0.209093D+01 0.320340 0.737609 Vib (Bot) 5 0.146070D+01 0.164562 0.378918 Vib (Bot) 6 0.107543D+01 0.031581 0.072718 Vib (Bot) 7 0.971637D+00 -0.012496 -0.028773 Vib (Bot) 8 0.629116D+00 -0.201269 -0.463439 Vib (Bot) 9 0.552782D+00 -0.257446 -0.592792 Vib (Bot) 10 0.520626D+00 -0.283474 -0.652723 Vib (Bot) 11 0.385847D+00 -0.413584 -0.952313 Vib (Bot) 12 0.311012D+00 -0.507222 -1.167922 Vib (Bot) 13 0.299457D+00 -0.523665 -1.205784 Vib (Bot) 14 0.261110D+00 -0.583176 -1.342812 Vib (Bot) 15 0.243158D+00 -0.614112 -1.414045 Vib (V=0) 0.543344D+04 3.735075 8.600328 Vib (V=0) 1 0.744442D+01 0.871831 2.007465 Vib (V=0) 2 0.388386D+01 0.589264 1.356831 Vib (V=0) 3 0.335722D+01 0.525979 1.211112 Vib (V=0) 4 0.264988D+01 0.423227 0.974515 Vib (V=0) 5 0.204391D+01 0.310461 0.714864 Vib (V=0) 6 0.168598D+01 0.226852 0.522346 Vib (V=0) 7 0.159274D+01 0.202145 0.465455 Vib (V=0) 8 0.130361D+01 0.115147 0.265137 Vib (V=0) 9 0.124536D+01 0.095296 0.219428 Vib (V=0) 10 0.122184D+01 0.087014 0.200357 Vib (V=0) 11 0.113157D+01 0.053681 0.123604 Vib (V=0) 12 0.108884D+01 0.036963 0.085110 Vib (V=0) 13 0.108282D+01 0.034555 0.079565 Vib (V=0) 14 0.106407D+01 0.026972 0.062104 Vib (V=0) 15 0.105599D+01 0.023660 0.054479 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.123037D+09 8.090034 18.627992 Rotational 0.174260D+07 6.241198 14.370890 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001799 0.000004783 0.000004890 2 6 -0.000009666 -0.000007851 -0.000009303 3 7 0.000009132 0.000008127 0.000008805 4 6 -0.000020280 0.000007135 -0.000008197 5 6 -0.000000813 0.000003816 0.000006736 6 6 -0.000003330 -0.000002236 -0.000010453 7 6 0.000013944 -0.000001160 0.000003637 8 6 -0.000004449 0.000011292 -0.000001329 9 6 0.000016302 -0.000021882 0.000001245 10 35 0.000000857 -0.000003009 0.000002388 11 1 -0.000003942 0.000005584 0.000006285 12 1 0.000000799 -0.000004550 0.000003067 13 1 -0.000003359 -0.000002092 -0.000001147 14 1 0.000000832 0.000005674 0.000001128 15 1 0.000000567 -0.000002882 -0.000001983 16 1 -0.000003135 0.000003103 -0.000001976 17 8 0.000005888 -0.000000861 -0.000000970 18 1 -0.000000586 -0.000001955 0.000000706 19 1 0.000000957 0.000001098 -0.000002146 20 1 0.000002080 -0.000002134 -0.000001384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021882 RMS 0.000006603 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018910 RMS 0.000003312 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 --- 0.00059 0.00124 0.00582 0.00769 0.01033 Eigenvalues --- 0.01170 0.01456 0.01906 0.02173 0.02295 Eigenvalues --- 0.02562 0.03130 0.03376 0.03617 0.04857 Eigenvalues --- 0.05419 0.05496 0.09492 0.11213 0.11421 Eigenvalues --- 0.12296 0.12423 0.12570 0.12813 0.12971 Eigenvalues --- 0.13299 0.13837 0.14948 0.16552 0.17644 Eigenvalues --- 0.18463 0.19456 0.21297 0.23541 0.27069 Eigenvalues --- 0.29056 0.29664 0.31672 0.33292 0.33413 Eigenvalues --- 0.33769 0.33914 0.35270 0.35711 0.35919 Eigenvalues --- 0.36170 0.36380 0.38226 0.44610 0.45283 Eigenvalues --- 0.47745 0.54546 0.62856 0.89282 Angle between quadratic step and forces= 78.31 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00077466 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83425 -0.00000 0.00000 -0.00002 -0.00002 2.83423 R2 2.06679 0.00000 0.00000 0.00003 0.00003 2.06682 R3 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 R4 2.06672 -0.00000 0.00000 -0.00002 -0.00002 2.06670 R5 2.74769 0.00001 0.00000 0.00006 0.00006 2.74775 R6 2.25913 -0.00001 0.00000 -0.00001 -0.00001 2.25911 R7 2.52852 0.00000 0.00000 -0.00002 -0.00002 2.52850 R8 1.91784 -0.00000 0.00000 -0.00000 -0.00000 1.91784 R9 2.65405 -0.00000 0.00000 0.00000 0.00000 2.65405 R10 2.84538 0.00002 0.00000 0.00009 0.00009 2.84547 R11 2.59865 -0.00000 0.00000 -0.00001 -0.00001 2.59864 R12 2.03640 -0.00000 0.00000 0.00000 0.00000 2.03640 R13 2.70330 0.00001 0.00000 0.00002 0.00002 2.70332 R14 2.04959 0.00000 0.00000 0.00000 0.00000 2.04960 R15 2.54163 -0.00001 0.00000 -0.00002 -0.00002 2.54161 R16 2.04435 -0.00000 0.00000 -0.00001 -0.00001 2.04435 R17 2.79806 -0.00000 0.00000 0.00001 0.00001 2.79807 R18 2.04556 0.00000 0.00000 0.00001 0.00001 2.04557 R19 3.78924 0.00000 0.00000 -0.00008 -0.00008 3.78916 R20 2.06336 -0.00000 0.00000 0.00001 0.00001 2.06337 A1 1.93040 -0.00000 0.00000 -0.00023 -0.00023 1.93017 A2 1.89748 0.00000 0.00000 0.00003 0.00003 1.89751 A3 1.93178 0.00000 0.00000 0.00023 0.00023 1.93201 A4 1.90979 -0.00000 0.00000 -0.00011 -0.00011 1.90968 A5 1.88462 -0.00000 0.00000 -0.00001 -0.00001 1.88461 A6 1.90964 -0.00000 0.00000 0.00010 0.00010 1.90974 A7 1.96939 0.00000 0.00000 -0.00000 -0.00000 1.96939 A8 2.20716 0.00000 0.00000 0.00002 0.00002 2.20719 A9 2.10662 -0.00000 0.00000 -0.00002 -0.00002 2.10660 A10 2.24682 0.00000 0.00000 0.00000 0.00000 2.24682 A11 2.00526 -0.00001 0.00000 -0.00005 -0.00005 2.00521 A12 2.02872 0.00000 0.00000 0.00002 0.00002 2.02874 A13 2.17501 0.00000 0.00000 0.00002 0.00002 2.17502 A14 2.02964 0.00000 0.00000 -0.00000 -0.00000 2.02964 A15 2.07836 -0.00001 0.00000 -0.00001 -0.00001 2.07835 A16 2.08380 -0.00000 0.00000 -0.00000 -0.00000 2.08380 A17 2.08898 -0.00000 0.00000 -0.00002 -0.00002 2.08896 A18 2.11040 0.00000 0.00000 0.00002 0.00002 2.11042 A19 2.16413 0.00001 0.00000 0.00003 0.00003 2.16416 A20 2.05681 -0.00000 0.00000 0.00000 0.00000 2.05682 A21 2.06224 -0.00000 0.00000 -0.00003 -0.00003 2.06221 A22 2.08433 -0.00000 0.00000 -0.00001 -0.00001 2.08432 A23 2.08598 -0.00000 0.00000 -0.00002 -0.00002 2.08596 A24 2.11286 0.00000 0.00000 0.00003 0.00003 2.11289 A25 2.11455 -0.00000 0.00000 0.00001 0.00001 2.11456 A26 2.13259 -0.00000 0.00000 -0.00001 -0.00001 2.13258 A27 2.03604 0.00000 0.00000 0.00001 0.00001 2.03604 A28 2.04043 0.00000 0.00000 -0.00001 -0.00001 2.04042 A29 1.89030 0.00000 0.00000 0.00007 0.00007 1.89037 A30 1.92461 -0.00000 0.00000 -0.00008 -0.00008 1.92453 A31 1.86034 -0.00000 0.00000 0.00004 0.00004 1.86038 A32 1.92719 -0.00000 0.00000 -0.00010 -0.00010 1.92709 A33 1.80436 0.00000 0.00000 0.00011 0.00011 1.80447 D1 1.05188 0.00000 0.00000 0.00246 0.00246 1.05433 D2 -2.09414 0.00000 0.00000 0.00264 0.00264 -2.09150 D3 -3.13404 0.00000 0.00000 0.00220 0.00220 -3.13184 D4 0.00312 0.00000 0.00000 0.00238 0.00238 0.00550 D5 -1.03612 0.00000 0.00000 0.00248 0.00248 -1.03364 D6 2.10105 0.00000 0.00000 0.00266 0.00266 2.10371 D7 -3.09852 0.00000 0.00000 0.00053 0.00053 -3.09800 D8 -0.03481 -0.00000 0.00000 0.00015 0.00015 -0.03466 D9 0.04721 0.00000 0.00000 0.00035 0.00035 0.04757 D10 3.11092 -0.00000 0.00000 -0.00002 -0.00002 3.11090 D11 -0.00488 -0.00000 0.00000 -0.00063 -0.00063 -0.00550 D12 -3.12624 -0.00001 0.00000 -0.00060 -0.00060 -3.12683 D13 -3.06771 -0.00000 0.00000 -0.00025 -0.00025 -3.06795 D14 0.09412 -0.00000 0.00000 -0.00021 -0.00021 0.09391 D15 -3.09904 0.00000 0.00000 0.00010 0.00010 -3.09895 D16 0.03948 0.00000 0.00000 0.00008 0.00008 0.03956 D17 0.02179 0.00000 0.00000 0.00006 0.00006 0.02185 D18 -3.12287 0.00000 0.00000 0.00004 0.00004 -3.12282 D19 3.08154 -0.00000 0.00000 -0.00001 -0.00001 3.08152 D20 -1.10130 -0.00000 0.00000 0.00009 0.00009 -1.10121 D21 0.86154 0.00000 0.00000 0.00021 0.00021 0.86175 D22 -0.04101 -0.00000 0.00000 0.00002 0.00002 -0.04098 D23 2.05934 -0.00000 0.00000 0.00012 0.00012 2.05947 D24 -2.26100 0.00000 0.00000 0.00024 0.00024 -2.26075 D25 0.01052 -0.00000 0.00000 -0.00013 -0.00013 0.01039 D26 -3.13255 -0.00000 0.00000 -0.00018 -0.00018 -3.13273 D27 -3.12797 -0.00000 0.00000 -0.00011 -0.00011 -3.12808 D28 0.01214 -0.00000 0.00000 -0.00016 -0.00016 0.01199 D29 -0.02255 0.00000 0.00000 0.00011 0.00011 -0.02245 D30 3.12362 0.00000 0.00000 0.00012 0.00012 3.12374 D31 3.12052 0.00000 0.00000 0.00015 0.00015 3.12068 D32 -0.01649 0.00000 0.00000 0.00017 0.00017 -0.01632 D33 0.00037 -0.00000 0.00000 -0.00002 -0.00002 0.00035 D34 -3.13656 0.00000 0.00000 0.00005 0.00005 -3.13650 D35 3.13730 -0.00000 0.00000 -0.00003 -0.00003 3.13727 D36 0.00038 0.00000 0.00000 0.00004 0.00004 0.00042 D37 0.02997 0.00000 0.00000 -0.00004 -0.00004 0.02992 D38 -2.08618 -0.00000 0.00000 -0.00016 -0.00016 -2.08634 D39 2.24870 -0.00000 0.00000 -0.00026 -0.00026 2.24844 D40 -3.11605 0.00000 0.00000 -0.00011 -0.00011 -3.11616 D41 1.05099 -0.00000 0.00000 -0.00022 -0.00022 1.05076 D42 -0.89732 -0.00000 0.00000 -0.00032 -0.00032 -0.89764 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003685 0.001800 NO RMS Displacement 0.000775 0.001200 YES Predicted change in Energy=-2.035709D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4998 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0937 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0866 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0936 -DE/DX = 0.0 ! ! R5 R(2,3) 1.454 -DE/DX = 0.0 ! ! R6 R(2,17) 1.1955 -DE/DX = 0.0 ! ! R7 R(3,4) 1.338 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0149 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4045 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5058 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3751 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0776 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4305 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0846 -DE/DX = 0.0 ! ! R15 R(7,8) 1.345 -DE/DX = 0.0 ! ! R16 R(7,13) 1.0818 -DE/DX = 0.0 ! ! R17 R(8,9) 1.4807 -DE/DX = 0.0 ! ! R18 R(8,12) 1.0825 -DE/DX = 0.0 ! ! R19 R(9,10) 2.0051 -DE/DX = 0.0 ! ! R20 R(9,11) 1.0919 -DE/DX = 0.0 ! ! A1 A(2,1,18) 110.5904 -DE/DX = 0.0 ! ! A2 A(2,1,19) 108.7192 -DE/DX = 0.0 ! ! A3 A(2,1,20) 110.696 -DE/DX = 0.0 ! ! A4 A(18,1,19) 109.4168 -DE/DX = 0.0 ! ! A5 A(18,1,20) 107.9802 -DE/DX = 0.0 ! ! A6 A(19,1,20) 109.4201 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.8378 -DE/DX = 0.0 ! ! A8 A(1,2,17) 126.4626 -DE/DX = 0.0 ! ! A9 A(3,2,17) 120.6992 -DE/DX = 0.0 ! ! A10 A(2,3,4) 128.7332 -DE/DX = 0.0 ! ! A11 A(2,3,16) 114.8903 -DE/DX = 0.0 ! ! A12 A(4,3,16) 116.2381 -DE/DX = 0.0 ! ! A13 A(3,4,5) 124.6197 -DE/DX = 0.0 ! ! A14 A(3,4,9) 116.2896 -DE/DX = 0.0 ! ! A15 A(5,4,9) 119.0808 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.3927 -DE/DX = 0.0 ! ! A17 A(4,5,15) 119.6887 -DE/DX = 0.0 ! ! A18 A(6,5,15) 120.9184 -DE/DX = 0.0 ! ! A19 A(5,6,7) 123.9971 -DE/DX = 0.0 ! ! A20 A(5,6,14) 117.847 -DE/DX = 0.0 ! ! A21 A(7,6,14) 118.1558 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.4229 -DE/DX = 0.0 ! ! A23 A(6,7,13) 119.5168 -DE/DX = 0.0 ! ! A24 A(8,7,13) 121.0598 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.1552 -DE/DX = 0.0 ! ! A26 A(7,8,12) 122.1876 -DE/DX = 0.0 ! ! A27 A(9,8,12) 116.6567 -DE/DX = 0.0 ! ! A28 A(4,9,8) 116.9074 -DE/DX = 0.0 ! ! A29 A(4,9,10) 108.3101 -DE/DX = 0.0 ! ! A30 A(4,9,11) 110.2677 -DE/DX = 0.0 ! ! A31 A(8,9,10) 106.592 -DE/DX = 0.0 ! ! A32 A(8,9,11) 110.4142 -DE/DX = 0.0 ! ! A33 A(10,9,11) 103.3884 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 60.4089 -DE/DX = 0.0 ! ! D2 D(18,1,2,17) -119.8344 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) -179.4415 -DE/DX = 0.0 ! ! D4 D(19,1,2,17) 0.3153 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) -59.2233 -DE/DX = 0.0 ! ! D6 D(20,1,2,17) 120.5335 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -177.5022 -DE/DX = 0.0 ! ! D8 D(1,2,3,16) -1.9859 -DE/DX = 0.0 ! ! D9 D(17,2,3,4) 2.7254 -DE/DX = 0.0 ! ! D10 D(17,2,3,16) 178.2416 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -0.3154 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) -179.1542 -DE/DX = 0.0 ! ! D13 D(16,3,4,5) -175.7808 -DE/DX = 0.0 ! ! D14 D(16,3,4,9) 5.3804 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) -177.5566 -DE/DX = 0.0 ! ! D16 D(3,4,5,15) 2.2667 -DE/DX = 0.0 ! ! D17 D(9,4,5,6) 1.2521 -DE/DX = 0.0 ! ! D18 D(9,4,5,15) -178.9246 -DE/DX = 0.0 ! ! D19 D(3,4,9,8) 176.5583 -DE/DX = 0.0 ! ! D20 D(3,4,9,10) -63.0947 -DE/DX = 0.0 ! ! D21 D(3,4,9,11) 49.3749 -DE/DX = 0.0 ! ! D22 D(5,4,9,8) -2.3483 -DE/DX = 0.0 ! ! D23 D(5,4,9,10) 117.9987 -DE/DX = 0.0 ! ! D24 D(5,4,9,11) -129.5317 -DE/DX = 0.0 ! ! D25 D(4,5,6,7) 0.5952 -DE/DX = 0.0 ! ! D26 D(4,5,6,14) -179.4922 -DE/DX = 0.0 ! ! D27 D(15,5,6,7) -179.2258 -DE/DX = 0.0 ! ! D28 D(15,5,6,14) 0.6868 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) -1.2861 -DE/DX = 0.0 ! ! D30 D(5,6,7,13) 178.9773 -DE/DX = 0.0 ! ! D31 D(14,6,7,8) 178.8016 -DE/DX = 0.0 ! ! D32 D(14,6,7,13) -0.935 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 0.02 -DE/DX = 0.0 ! ! D34 D(6,7,8,12) -179.7084 -DE/DX = 0.0 ! ! D35 D(13,7,8,9) 179.7524 -DE/DX = 0.0 ! ! D36 D(13,7,8,12) 0.0239 -DE/DX = 0.0 ! ! D37 D(7,8,9,4) 1.7145 -DE/DX = 0.0 ! ! D38 D(7,8,9,10) -119.5385 -DE/DX = 0.0 ! ! D39 D(7,8,9,11) 128.8263 -DE/DX = 0.0 ! ! D40 D(12,8,9,4) -178.5426 -DE/DX = 0.0 ! ! D41 D(12,8,9,10) 60.2043 -DE/DX = 0.0 ! ! D42 D(12,8,9,11) -51.4309 -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 0.112105D+01 0.284943D+01 0.950468D+01 x 0.218824D+00 0.556194D+00 0.185527D+01 y 0.107376D+01 0.272924D+01 0.910375D+01 z 0.236441D+00 0.600974D+00 0.200463D+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 0.126766D+03 0.187848D+02 0.209009D+02 aniso 0.769458D+02 0.114022D+02 0.126866D+02 xx 0.133992D+03 0.198556D+02 0.220923D+02 yx -0.181577D+02 -0.269070D+01 -0.299380D+01 yy 0.875584D+02 0.129748D+02 0.144364D+02 zx 0.152964D+02 0.226669D+01 0.252203D+01 zy 0.101857D+02 0.150937D+01 0.167940D+01 zz 0.158747D+03 0.235239D+02 0.261738D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.13463710 -0.00532901 -0.13143917 6 -0.57552607 -2.62072218 0.69823190 7 1.60856568 -4.19967457 1.23346524 6 1.67176184 -6.63095832 1.92504776 6 -0.47277484 -8.15342537 2.28144519 6 -0.17607540 -10.60604320 3.08743454 6 2.21768868 -11.74136690 3.62478568 6 4.34367645 -10.38828960 3.29426654 6 4.24981378 -7.74383757 2.38476783 35 6.18444197 -7.65056108 -0.87204658 1 5.34739094 -6.51572970 3.62756283 1 6.19889035 -11.16548944 3.66636410 1 2.29013922 -13.67572645 4.28234693 1 -1.86298044 -11.74429534 3.33149206 1 -2.32513360 -7.38568347 1.92611148 1 3.30570535 -3.36198747 0.92345451 8 -2.67082101 -3.43034317 0.93886272 1 1.26666002 -0.07267351 -1.85932886 1 -1.58291430 1.06400709 -0.48164012 1 1.25045768 0.94497180 1.32568174 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.112105D+01 0.284943D+01 0.950468D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.112105D+01 0.284943D+01 0.950468D+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 0.126766D+03 0.187848D+02 0.209009D+02 aniso 0.769458D+02 0.114022D+02 0.126866D+02 xx 0.134089D+03 0.198700D+02 0.221083D+02 yx -0.110343D+02 -0.163511D+01 -0.181930D+01 yy 0.155129D+03 0.229877D+02 0.255773D+02 zx -0.101438D+02 -0.150316D+01 -0.167249D+01 zy -0.261361D+02 -0.387297D+01 -0.430926D+01 zz 0.910795D+02 0.134966D+02 0.150170D+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) ortho #2 bromination arenium aceta nilide\\1,1\C,0.0558638059,-0.0783044967,-0.0258757739\C,-0.0087280144 ,0.0647930765,1.465704233\N,1.2949691104,-0.0448843376,2.1001411474\C, 1.5974387077,-0.0113501431,3.4031099805\C,0.6595104571,0.1492374239,4. 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CONFIDENCE: THAT QUIET ASSURED FEELING YOU HAVE JUST BEFORE YOU FALL FLAT ON YOUR FACE. Job cpu time: 0 days 1 hours 4 minutes 18.0 seconds. Elapsed time: 0 days 1 hours 4 minutes 33.3 seconds. File lengths (MBytes): RWF= 276 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Sun Sep 8 00:32:38 2024.