Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385216/Gau-298695.inp" -scrdir="/scratch/webmo-1704971/385216/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 298696. 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 21-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------- C9H10ONBr 4-bromo-2-methylacetanilide ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 Br 6 B8 5 A7 4 D6 0 H 5 B9 6 A8 7 D7 0 H 4 B10 5 A9 6 D8 0 N 3 B11 4 A10 5 D9 0 C 12 B12 3 A11 4 D10 0 C 13 B13 12 A12 3 D11 0 H 14 B14 13 A13 12 D12 0 H 14 B15 13 A14 12 D13 0 H 14 B16 13 A15 12 D14 0 O 13 B17 14 A16 15 D15 0 H 12 B18 3 A17 4 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.50852 B2 1.40992 B3 1.39726 B4 1.38959 B5 1.38363 B6 1.38663 B7 1.08226 B8 1.91902 B9 1.08149 B10 1.07809 B11 1.41051 B12 1.37778 B13 1.51831 B14 1.09018 B15 1.09119 B16 1.09018 B17 1.21644 B18 1.0061 B19 1.08936 B20 1.09533 B21 1.09533 A1 121.57737 A2 119.92739 A3 120.38507 A4 119.54503 A5 120.67952 A6 119.94124 A7 119.91818 A8 120.69289 A9 120.29857 A10 122.45481 A11 129.45489 A12 114.55199 A13 108.51719 A14 114.19605 A15 108.51719 A16 121.31157 A17 115.29178 A18 110.63439 A19 112.00393 A20 112.00393 D1 180. D2 0. D3 0. D4 0. D5 -180. D6 -180. D7 -180. D8 -180. D9 180. D10 0. D11 180. D12 -121.90478 D13 0. D14 121.90478 D15 58.09522 D16 -180. D17 -180. D18 -60.53779 D19 60.53779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5085 estimate D2E/DX2 ! ! R2 R(1,20) 1.0894 estimate D2E/DX2 ! ! R3 R(1,21) 1.0953 estimate D2E/DX2 ! ! R4 R(1,22) 1.0953 estimate D2E/DX2 ! ! R5 R(2,3) 1.4099 estimate D2E/DX2 ! ! R6 R(2,7) 1.3919 estimate D2E/DX2 ! ! R7 R(3,4) 1.3973 estimate D2E/DX2 ! ! R8 R(3,12) 1.4105 estimate D2E/DX2 ! ! R9 R(4,5) 1.3896 estimate D2E/DX2 ! ! R10 R(4,11) 1.0781 estimate D2E/DX2 ! ! R11 R(5,6) 1.3836 estimate D2E/DX2 ! ! R12 R(5,10) 1.0815 estimate D2E/DX2 ! ! R13 R(6,7) 1.3866 estimate D2E/DX2 ! ! R14 R(6,9) 1.919 estimate D2E/DX2 ! ! R15 R(7,8) 1.0823 estimate D2E/DX2 ! ! R16 R(12,13) 1.3778 estimate D2E/DX2 ! ! R17 R(12,19) 1.0061 estimate D2E/DX2 ! ! R18 R(13,14) 1.5183 estimate D2E/DX2 ! ! R19 R(13,18) 1.2164 estimate D2E/DX2 ! ! R20 R(14,15) 1.0902 estimate D2E/DX2 ! ! R21 R(14,16) 1.0912 estimate D2E/DX2 ! ! R22 R(14,17) 1.0902 estimate D2E/DX2 ! ! A1 A(2,1,20) 110.6344 estimate D2E/DX2 ! ! A2 A(2,1,21) 112.0039 estimate D2E/DX2 ! ! A3 A(2,1,22) 112.0039 estimate D2E/DX2 ! ! A4 A(20,1,21) 107.1415 estimate D2E/DX2 ! ! A5 A(20,1,22) 107.1415 estimate D2E/DX2 ! ! A6 A(21,1,22) 107.6578 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.5774 estimate D2E/DX2 ! ! A8 A(1,2,7) 119.6785 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.7442 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.9274 estimate D2E/DX2 ! ! A11 A(2,3,12) 117.6178 estimate D2E/DX2 ! ! A12 A(4,3,12) 122.4548 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.3851 estimate D2E/DX2 ! ! A14 A(3,4,11) 119.3164 estimate D2E/DX2 ! ! A15 A(5,4,11) 120.2986 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.545 estimate D2E/DX2 ! ! A17 A(4,5,10) 119.7621 estimate D2E/DX2 ! ! A18 A(6,5,10) 120.6929 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.6795 estimate D2E/DX2 ! ! A20 A(5,6,9) 119.9182 estimate D2E/DX2 ! ! A21 A(7,6,9) 119.4023 estimate D2E/DX2 ! ! A22 A(2,7,6) 120.7188 estimate D2E/DX2 ! ! A23 A(2,7,8) 119.3399 estimate D2E/DX2 ! ! A24 A(6,7,8) 119.9412 estimate D2E/DX2 ! ! A25 A(3,12,13) 129.4549 estimate D2E/DX2 ! ! A26 A(3,12,19) 115.2918 estimate D2E/DX2 ! ! A27 A(13,12,19) 115.2533 estimate D2E/DX2 ! ! A28 A(12,13,14) 114.552 estimate D2E/DX2 ! ! A29 A(12,13,18) 124.1364 estimate D2E/DX2 ! ! A30 A(14,13,18) 121.3116 estimate D2E/DX2 ! ! A31 A(13,14,15) 108.5172 estimate D2E/DX2 ! ! A32 A(13,14,16) 114.1961 estimate D2E/DX2 ! ! A33 A(13,14,17) 108.5172 estimate D2E/DX2 ! ! A34 A(15,14,16) 109.084 estimate D2E/DX2 ! ! A35 A(15,14,17) 107.2161 estimate D2E/DX2 ! ! A36 A(16,14,17) 109.084 estimate D2E/DX2 ! ! D1 D(20,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(20,1,2,7) 0.0 estimate D2E/DX2 ! ! D3 D(21,1,2,3) -60.5378 estimate D2E/DX2 ! ! D4 D(21,1,2,7) 119.4622 estimate D2E/DX2 ! ! D5 D(22,1,2,3) 60.5378 estimate D2E/DX2 ! ! D6 D(22,1,2,7) -119.4622 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,12) 0.0 estimate D2E/DX2 ! ! D9 D(7,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(7,2,3,12) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,7,6) 180.0 estimate D2E/DX2 ! ! D12 D(1,2,7,8) 0.0 estimate D2E/DX2 ! ! D13 D(3,2,7,6) 0.0 estimate D2E/DX2 ! ! D14 D(3,2,7,8) 180.0 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D16 D(2,3,4,11) 180.0 estimate D2E/DX2 ! ! D17 D(12,3,4,5) 180.0 estimate D2E/DX2 ! ! D18 D(12,3,4,11) 0.0 estimate D2E/DX2 ! ! D19 D(2,3,12,13) 180.0 estimate D2E/DX2 ! ! D20 D(2,3,12,19) 0.0 estimate D2E/DX2 ! ! D21 D(4,3,12,13) 0.0 estimate D2E/DX2 ! ! D22 D(4,3,12,19) 180.0 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D24 D(3,4,5,10) 180.0 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 180.0 estimate D2E/DX2 ! ! D26 D(11,4,5,10) 0.0 estimate D2E/DX2 ! ! D27 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D28 D(4,5,6,9) 180.0 estimate D2E/DX2 ! ! D29 D(10,5,6,7) 180.0 estimate D2E/DX2 ! ! D30 D(10,5,6,9) 0.0 estimate D2E/DX2 ! ! D31 D(5,6,7,2) 0.0 estimate D2E/DX2 ! ! D32 D(5,6,7,8) -180.0 estimate D2E/DX2 ! ! D33 D(9,6,7,2) 180.0 estimate D2E/DX2 ! ! D34 D(9,6,7,8) 0.0 estimate D2E/DX2 ! ! D35 D(3,12,13,14) 180.0 estimate D2E/DX2 ! ! D36 D(3,12,13,18) 0.0 estimate D2E/DX2 ! ! D37 D(19,12,13,14) 0.0 estimate D2E/DX2 ! ! D38 D(19,12,13,18) 180.0 estimate D2E/DX2 ! ! D39 D(12,13,14,15) -121.9048 estimate D2E/DX2 ! ! D40 D(12,13,14,16) 0.0 estimate D2E/DX2 ! ! D41 D(12,13,14,17) 121.9048 estimate D2E/DX2 ! ! D42 D(18,13,14,15) 58.0952 estimate D2E/DX2 ! ! D43 D(18,13,14,16) 180.0 estimate D2E/DX2 ! ! D44 D(18,13,14,17) -58.0952 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= 112 maximum allowed number of steps= 132. 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 1.508519 3 6 0 1.201156 0.000000 2.246821 4 6 0 1.160924 0.000000 3.643503 5 6 0 -0.057543 0.000000 4.311565 6 6 0 -1.234497 0.000000 3.584099 7 6 0 -1.209321 0.000000 2.197701 8 1 0 -2.137181 0.000000 1.640593 9 35 0 -2.923162 0.000000 4.495707 10 1 0 -0.076926 0.000000 5.392881 11 1 0 2.085356 0.000000 4.198219 12 7 0 2.412666 0.000000 1.524478 13 6 0 3.709480 0.000000 1.989833 14 6 0 4.769743 0.000000 0.903048 15 1 0 5.402584 -0.877569 1.036741 16 1 0 4.369615 0.000000 -0.112128 17 1 0 5.402584 0.877569 1.036741 18 8 0 4.011918 -0.000000 3.168077 19 1 0 2.316007 0.000000 0.523029 20 1 0 -1.019479 0.000000 -0.383896 21 1 0 0.499493 0.884212 -0.410386 22 1 0 0.499493 -0.884212 -0.410386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508519 0.000000 3 C 2.547740 1.409917 0.000000 4 C 3.823985 2.430206 1.397262 0.000000 5 C 4.311949 2.803636 2.418158 1.389592 0.000000 6 C 3.790745 2.414957 2.778618 2.396158 1.383629 7 C 2.508455 1.391916 2.410977 2.776401 2.407283 8 H 2.694269 2.141258 3.392935 3.858646 3.385112 9 Br 5.362487 4.179494 4.697605 4.172051 2.871530 10 H 5.393430 3.885124 3.395761 2.143035 1.081490 11 H 4.687617 3.403410 2.142373 1.078093 2.145894 12 N 2.853943 2.412719 1.410509 2.461123 3.724216 13 C 4.209475 3.740576 2.521455 3.038053 4.425031 14 C 4.854476 4.808018 3.813206 4.531409 5.909371 15 H 5.570716 5.493689 4.459419 5.055395 6.427098 16 H 4.371053 4.660476 3.950161 4.939683 6.258497 17 H 5.570716 5.493689 4.459419 5.055395 6.427098 18 O 5.111966 4.341615 2.957887 2.890363 4.227064 19 H 2.374331 2.516958 2.052889 3.327398 4.470654 20 H 1.089364 2.149551 3.442658 4.579749 4.792981 21 H 1.095327 2.171065 2.887025 4.201588 4.836211 22 H 1.095327 2.171065 2.887025 4.201588 4.836211 6 7 8 9 10 6 C 0.000000 7 C 1.386626 0.000000 8 H 2.142907 1.082263 0.000000 9 Br 1.919015 2.866720 2.961325 0.000000 10 H 2.147479 3.389910 4.280691 2.984289 0.000000 11 H 3.376177 3.854474 4.936727 5.017345 2.470361 12 N 4.188537 3.684022 4.551328 6.107313 4.600285 13 C 5.194670 4.923192 5.857082 7.090230 5.090935 14 C 6.575632 6.117625 6.946191 8.490465 6.606724 15 H 7.163101 6.770174 7.614645 9.058291 7.054865 16 H 6.713283 6.038199 6.738726 8.626515 7.076501 17 H 7.163101 6.770174 7.614645 9.058291 7.054865 18 O 5.262884 5.310647 6.335979 7.061016 4.654933 19 H 4.687881 3.902879 4.591278 6.575034 5.426011 20 H 3.973816 2.588568 2.312533 5.237799 5.853167 21 H 4.443474 3.240987 3.455488 6.046996 5.898475 22 H 4.443474 3.240987 3.455488 6.046996 5.898475 11 12 13 14 15 11 H 0.000000 12 N 2.693701 0.000000 13 C 2.741304 1.377782 0.000000 14 C 4.250187 2.437619 1.518308 0.000000 15 H 4.665734 3.153986 2.131927 1.090179 0.000000 16 H 4.878210 2.551103 2.203184 1.091185 1.776810 17 H 4.665734 3.153986 2.131927 1.090179 1.755139 18 O 2.184682 2.293257 1.216441 2.388442 2.691965 19 H 3.682421 1.006103 2.023186 2.482989 3.249767 20 H 5.534960 3.927023 5.291280 5.930541 6.635604 21 H 4.953386 2.861076 4.104497 4.554335 5.407250 22 H 4.953386 2.861076 4.104497 4.554335 5.112194 16 17 18 19 20 16 H 0.000000 17 H 1.776810 0.000000 18 O 3.299651 2.691965 0.000000 19 H 2.149588 3.249767 3.142037 0.000000 20 H 5.395943 6.635604 6.158853 3.456585 0.000000 21 H 3.981034 5.112194 5.091597 2.225492 1.757786 22 H 3.981034 5.407250 5.091597 2.225492 1.757786 21 22 21 H 0.000000 22 H 1.768423 0.000000 Stoichiometry C9H10BrNO Framework group CS[SG(C9H6BrNO),X(H4)] Deg. of freedom 39 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.545765 1.349813 0.000000 2 6 0 -1.244454 0.586780 0.000000 3 6 0 -0.000000 1.249501 0.000000 4 6 0 1.184485 0.508330 -0.000000 5 6 0 1.144462 -0.880686 -0.000000 6 6 0 -0.078403 -1.528011 0.000000 7 6 0 -1.261632 -0.805030 0.000000 8 1 0 -2.211543 -1.323646 0.000000 9 35 0 -0.146166 -3.445830 0.000000 10 1 0 2.067446 -1.444355 -0.000000 11 1 0 2.130599 1.025199 -0.000000 12 7 0 -0.010322 2.659972 0.000000 13 6 0 1.047063 3.543273 -0.000000 14 6 0 0.645856 5.007613 -0.000000 15 1 0 1.081287 5.485904 -0.877569 16 1 0 -0.432268 5.175939 0.000000 17 1 0 1.081287 5.485904 0.877569 18 8 0 2.216443 3.208193 -0.000000 19 1 0 -0.923104 3.083140 0.000000 20 1 0 -3.392598 0.664549 0.000000 21 1 0 -2.647129 1.988277 0.884212 22 1 0 -2.647129 1.988277 -0.884212 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8784572 0.2702284 0.2369362 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 314 symmetry adapted cartesian basis functions of A' symmetry. There are 122 symmetry adapted cartesian basis functions of A" symmetry. There are 288 symmetry adapted basis functions of A' symmetry. There are 122 symmetry adapted basis functions of A" symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 907.4891684285 Hartrees. NAtoms= 22 NActive= 22 NUniq= 20 SFac= 1.21D+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= 410 RedAO= T EigKep= 2.26D-06 NBF= 288 122 NBsUse= 408 1.00D-06 EigRej= 9.05D-07 NBFU= 286 122 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. Initial guess 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') (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") (A') (A') (A") (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 of the initial guess is 1-A'. 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) = -3053.26828391 A.U. after 15 cycles NFock= 15 Conv=0.22D-08 -V/T= 2.0016 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (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") (A') (A') (A") (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 -- -482.81664 -62.47084 -56.29068 -56.28678 -56.28671 Alpha occ. eigenvalues -- -19.10445 -14.37011 -10.29287 -10.23433 -10.23068 Alpha occ. eigenvalues -- -10.20398 -10.19405 -10.19081 -10.18974 -10.18754 Alpha occ. eigenvalues -- -10.18149 -8.68929 -6.52030 -6.50783 -6.50765 Alpha occ. eigenvalues -- -2.63069 -2.62700 -2.62694 -2.61696 -2.61694 Alpha occ. eigenvalues -- -1.05906 -0.96240 -0.88152 -0.81699 -0.78998 Alpha occ. eigenvalues -- -0.76566 -0.72924 -0.71083 -0.64842 -0.61014 Alpha occ. eigenvalues -- -0.58670 -0.55672 -0.50311 -0.48285 -0.47289 Alpha occ. eigenvalues -- -0.47256 -0.45169 -0.45048 -0.43329 -0.42626 Alpha occ. eigenvalues -- -0.41907 -0.41389 -0.40629 -0.38146 -0.36963 Alpha occ. eigenvalues -- -0.36866 -0.33880 -0.29515 -0.29253 -0.27228 Alpha occ. eigenvalues -- -0.26810 -0.23091 Alpha virt. eigenvalues -- -0.03714 -0.02806 -0.01964 -0.01470 0.00477 Alpha virt. eigenvalues -- 0.01367 0.01631 0.02796 0.03342 0.03395 Alpha virt. eigenvalues -- 0.04010 0.04845 0.04931 0.05865 0.06074 Alpha virt. eigenvalues -- 0.06507 0.07517 0.07657 0.07721 0.08718 Alpha virt. eigenvalues -- 0.09503 0.10014 0.11092 0.11405 0.11851 Alpha virt. eigenvalues -- 0.12100 0.12564 0.13239 0.14181 0.14599 Alpha virt. eigenvalues -- 0.15311 0.15713 0.15948 0.16618 0.16917 Alpha virt. eigenvalues -- 0.17257 0.17489 0.18407 0.18769 0.19168 Alpha virt. eigenvalues -- 0.19718 0.19771 0.20812 0.21250 0.21688 Alpha virt. eigenvalues -- 0.22373 0.23414 0.23568 0.24006 0.24604 Alpha virt. eigenvalues -- 0.25092 0.25496 0.25855 0.26563 0.27787 Alpha virt. eigenvalues -- 0.27961 0.28064 0.29014 0.29385 0.29991 Alpha virt. eigenvalues -- 0.30027 0.31895 0.32567 0.34038 0.34195 Alpha virt. eigenvalues -- 0.34395 0.35666 0.35952 0.36531 0.38556 Alpha virt. eigenvalues -- 0.39612 0.41261 0.41988 0.42341 0.44018 Alpha virt. eigenvalues -- 0.44036 0.45571 0.46375 0.46717 0.47640 Alpha virt. eigenvalues -- 0.49187 0.49864 0.50936 0.51276 0.52215 Alpha virt. eigenvalues -- 0.52889 0.53395 0.53770 0.55184 0.56677 Alpha virt. eigenvalues -- 0.56954 0.57818 0.58288 0.59070 0.60306 Alpha virt. eigenvalues -- 0.61022 0.61318 0.61438 0.61875 0.62931 Alpha virt. eigenvalues -- 0.63708 0.64462 0.65516 0.66419 0.66918 Alpha virt. eigenvalues -- 0.68471 0.68934 0.69585 0.69622 0.70611 Alpha virt. eigenvalues -- 0.71060 0.72918 0.73351 0.74107 0.76330 Alpha virt. eigenvalues -- 0.77162 0.77617 0.78805 0.79972 0.80683 Alpha virt. eigenvalues -- 0.81393 0.82769 0.84145 0.84184 0.85564 Alpha virt. eigenvalues -- 0.86635 0.86733 0.87372 0.89903 0.89931 Alpha virt. eigenvalues -- 0.92592 0.93013 0.94385 0.94987 0.98259 Alpha virt. eigenvalues -- 1.02180 1.02814 1.02901 1.04420 1.06869 Alpha virt. eigenvalues -- 1.07316 1.09988 1.10183 1.11751 1.14231 Alpha virt. eigenvalues -- 1.14362 1.15505 1.15683 1.17184 1.18250 Alpha virt. eigenvalues -- 1.18788 1.21980 1.23539 1.24826 1.25717 Alpha virt. eigenvalues -- 1.27619 1.28775 1.29373 1.29912 1.30553 Alpha virt. eigenvalues -- 1.31542 1.32856 1.33656 1.35892 1.37356 Alpha virt. eigenvalues -- 1.38705 1.42495 1.43512 1.43867 1.44937 Alpha virt. eigenvalues -- 1.47981 1.51164 1.53218 1.54598 1.56281 Alpha virt. eigenvalues -- 1.59117 1.61530 1.62700 1.63899 1.69700 Alpha virt. eigenvalues -- 1.70398 1.73341 1.73580 1.75690 1.75811 Alpha virt. eigenvalues -- 1.77539 1.79588 1.80483 1.82701 1.83851 Alpha virt. eigenvalues -- 1.85118 1.85802 1.89175 1.90367 1.91506 Alpha virt. eigenvalues -- 1.94849 1.95619 1.98894 2.00550 2.01188 Alpha virt. eigenvalues -- 2.01797 2.07737 2.08119 2.13789 2.16645 Alpha virt. eigenvalues -- 2.16917 2.18559 2.21126 2.24557 2.25745 Alpha virt. eigenvalues -- 2.28100 2.29544 2.31043 2.31928 2.33386 Alpha virt. eigenvalues -- 2.33687 2.33961 2.37191 2.39929 2.43036 Alpha virt. eigenvalues -- 2.48341 2.52534 2.55245 2.60548 2.61687 Alpha virt. eigenvalues -- 2.63639 2.64694 2.64920 2.65854 2.68339 Alpha virt. eigenvalues -- 2.73895 2.76273 2.77904 2.80732 2.80796 Alpha virt. eigenvalues -- 2.81279 2.84373 2.84888 2.87162 2.89953 Alpha virt. eigenvalues -- 2.90531 2.91853 2.96953 3.00474 3.05816 Alpha virt. eigenvalues -- 3.09094 3.10148 3.12632 3.14597 3.15387 Alpha virt. eigenvalues -- 3.17044 3.18756 3.21835 3.22236 3.22890 Alpha virt. eigenvalues -- 3.26929 3.27190 3.27741 3.29728 3.33780 Alpha virt. eigenvalues -- 3.34217 3.35588 3.36973 3.39239 3.43850 Alpha virt. eigenvalues -- 3.45130 3.45448 3.46286 3.48125 3.48469 Alpha virt. eigenvalues -- 3.50340 3.50938 3.51961 3.53809 3.56559 Alpha virt. eigenvalues -- 3.58209 3.58878 3.59005 3.61663 3.63088 Alpha virt. eigenvalues -- 3.63782 3.65080 3.69140 3.71906 3.72122 Alpha virt. eigenvalues -- 3.75471 3.78454 3.79184 3.84993 3.87778 Alpha virt. eigenvalues -- 3.89366 3.90110 3.92847 3.93800 3.97153 Alpha virt. eigenvalues -- 4.01672 4.04699 4.07064 4.18222 4.18926 Alpha virt. eigenvalues -- 4.19592 4.20407 4.27349 4.35121 4.35680 Alpha virt. eigenvalues -- 4.38899 4.57685 4.58560 4.74366 4.84898 Alpha virt. eigenvalues -- 4.97268 5.05076 5.07456 5.08402 5.12642 Alpha virt. eigenvalues -- 5.28216 5.33489 5.42682 5.57010 5.74069 Alpha virt. eigenvalues -- 6.12555 6.19813 6.24781 6.25008 6.41419 Alpha virt. eigenvalues -- 6.43151 6.82696 6.92061 6.99061 7.06234 Alpha virt. eigenvalues -- 7.24547 7.30330 7.56846 7.69882 7.87754 Alpha virt. eigenvalues -- 23.64686 23.92435 23.96278 24.02159 24.06584 Alpha virt. eigenvalues -- 24.09120 24.12720 24.17444 24.23769 35.70606 Alpha virt. eigenvalues -- 48.12101 50.05089 289.77635 289.90912 290.10759 Alpha virt. eigenvalues -- 1020.96096 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.970338 -0.279053 -0.447907 0.069669 0.147030 -0.211188 2 C -0.279053 5.835330 0.683071 -0.231477 -0.027696 -0.210169 3 C -0.447907 0.683071 8.040159 -0.040242 -1.556136 0.233833 4 C 0.069669 -0.231477 -0.040242 5.726354 -0.069584 -0.230229 5 C 0.147030 -0.027696 -1.556136 -0.069584 8.508167 0.215480 6 C -0.211188 -0.210169 0.233833 -0.230229 0.215480 5.830905 7 C 0.058528 0.189458 -0.442029 0.303627 -1.325424 0.344203 8 H 0.022556 -0.047433 -0.011277 -0.002679 0.014057 -0.042841 9 Br -0.006547 0.023687 0.003952 0.019281 0.115094 -0.140540 10 H 0.000314 0.003011 0.024753 -0.013670 0.413621 -0.084665 11 H 0.001822 0.016553 -0.111863 0.431281 -0.012968 0.012596 12 N 0.041501 -0.114625 -0.096224 0.013917 0.072009 -0.034779 13 C -0.010727 -0.044164 -0.011467 -0.066113 -0.058361 0.001155 14 C -0.001842 0.011815 -0.275531 0.068201 0.021225 -0.003889 15 H -0.001096 0.001416 -0.006819 -0.000464 -0.000334 0.000124 16 H 0.006275 -0.011685 0.034053 -0.000521 0.001209 -0.000378 17 H -0.001096 0.001416 -0.006819 -0.000464 -0.000334 0.000124 18 O -0.001534 0.020389 -0.303177 0.108023 0.068838 0.002820 19 H -0.023128 0.024572 -0.077549 0.011083 -0.004515 0.005759 20 H 0.404698 -0.070756 0.008001 -0.004494 0.000646 0.025949 21 H 0.407905 -0.048379 -0.005736 0.004882 0.003048 -0.003413 22 H 0.407905 -0.048379 -0.005736 0.004882 0.003048 -0.003413 7 8 9 10 11 12 1 C 0.058528 0.022556 -0.006547 0.000314 0.001822 0.041501 2 C 0.189458 -0.047433 0.023687 0.003011 0.016553 -0.114625 3 C -0.442029 -0.011277 0.003952 0.024753 -0.111863 -0.096224 4 C 0.303627 -0.002679 0.019281 -0.013670 0.431281 0.013917 5 C -1.325424 0.014057 0.115094 0.413621 -0.012968 0.072009 6 C 0.344203 -0.042841 -0.140540 -0.084665 0.012596 -0.034779 7 C 6.617682 0.399418 0.106331 -0.006881 0.013168 0.041013 8 H 0.399418 0.563786 -0.004320 -0.000063 0.000040 -0.000931 9 Br 0.106331 -0.004320 34.954373 -0.005979 -0.000346 -0.000730 10 H -0.006881 -0.000063 -0.005979 0.558832 -0.005037 -0.000784 11 H 0.013168 0.000040 -0.000346 -0.005037 0.502914 -0.005880 12 N 0.041013 -0.000931 -0.000730 -0.000784 -0.005880 6.719779 13 C 0.029468 -0.000682 -0.000293 0.001182 0.002357 0.394454 14 C 0.029481 -0.000087 -0.000086 0.000094 0.002133 -0.063593 15 H -0.000025 0.000000 0.000000 0.000000 -0.000002 0.001201 16 H -0.001583 0.000000 -0.000003 -0.000000 0.000028 -0.005339 17 H -0.000025 0.000000 0.000000 0.000000 -0.000002 0.001201 18 O 0.009451 -0.000005 0.000088 0.000089 -0.004642 0.011555 19 H 0.009058 -0.000101 -0.000046 0.000022 -0.000150 0.365138 20 H 0.004608 0.005844 0.000287 -0.000001 0.000021 0.000369 21 H -0.004845 0.000126 -0.000023 -0.000004 -0.000005 0.000635 22 H -0.004845 0.000126 -0.000023 -0.000004 -0.000005 0.000635 13 14 15 16 17 18 1 C -0.010727 -0.001842 -0.001096 0.006275 -0.001096 -0.001534 2 C -0.044164 0.011815 0.001416 -0.011685 0.001416 0.020389 3 C -0.011467 -0.275531 -0.006819 0.034053 -0.006819 -0.303177 4 C -0.066113 0.068201 -0.000464 -0.000521 -0.000464 0.108023 5 C -0.058361 0.021225 -0.000334 0.001209 -0.000334 0.068838 6 C 0.001155 -0.003889 0.000124 -0.000378 0.000124 0.002820 7 C 0.029468 0.029481 -0.000025 -0.001583 -0.000025 0.009451 8 H -0.000682 -0.000087 0.000000 0.000000 0.000000 -0.000005 9 Br -0.000293 -0.000086 0.000000 -0.000003 0.000000 0.000088 10 H 0.001182 0.000094 0.000000 -0.000000 0.000000 0.000089 11 H 0.002357 0.002133 -0.000002 0.000028 -0.000002 -0.004642 12 N 0.394454 -0.063593 0.001201 -0.005339 0.001201 0.011555 13 C 5.069270 -0.255936 -0.033092 -0.045893 -0.033092 0.424681 14 C -0.255936 5.869705 0.414376 0.374602 0.414376 -0.015206 15 H -0.033092 0.414376 0.525737 -0.027503 -0.024573 0.000023 16 H -0.045893 0.374602 -0.027503 0.582099 -0.027503 0.006158 17 H -0.033092 0.414376 -0.024573 -0.027503 0.525737 0.000023 18 O 0.424681 -0.015206 0.000023 0.006158 0.000023 8.140303 19 H -0.037894 0.041937 -0.000778 0.007304 -0.000778 0.005261 20 H -0.000005 0.000810 0.000000 -0.000013 0.000000 0.000009 21 H 0.002484 -0.001096 0.000017 0.000031 -0.000034 -0.000063 22 H 0.002484 -0.001096 -0.000034 0.000031 0.000017 -0.000063 19 20 21 22 1 C -0.023128 0.404698 0.407905 0.407905 2 C 0.024572 -0.070756 -0.048379 -0.048379 3 C -0.077549 0.008001 -0.005736 -0.005736 4 C 0.011083 -0.004494 0.004882 0.004882 5 C -0.004515 0.000646 0.003048 0.003048 6 C 0.005759 0.025949 -0.003413 -0.003413 7 C 0.009058 0.004608 -0.004845 -0.004845 8 H -0.000101 0.005844 0.000126 0.000126 9 Br -0.000046 0.000287 -0.000023 -0.000023 10 H 0.000022 -0.000001 -0.000004 -0.000004 11 H -0.000150 0.000021 -0.000005 -0.000005 12 N 0.365138 0.000369 0.000635 0.000635 13 C -0.037894 -0.000005 0.002484 0.002484 14 C 0.041937 0.000810 -0.001096 -0.001096 15 H -0.000778 0.000000 0.000017 -0.000034 16 H 0.007304 -0.000013 0.000031 0.000031 17 H -0.000778 0.000000 -0.000034 0.000017 18 O 0.005261 0.000009 -0.000063 -0.000063 19 H 0.464887 -0.000309 0.001409 0.001409 20 H -0.000309 0.533686 -0.020826 -0.020826 21 H 0.001409 -0.020826 0.574020 -0.047926 22 H 0.001409 -0.020826 -0.047926 0.574020 Mulliken charges: 1 1 C -0.554426 2 C 0.323099 3 C 0.370692 4 C -0.101261 5 C -0.528120 6 C 0.292555 7 C -0.369838 8 H 0.104466 9 Br -0.064159 10 H 0.115168 11 H 0.157988 12 N -0.340523 13 C 0.670186 14 C -0.630391 15 H 0.151827 16 H 0.108631 17 H 0.151827 18 O -0.473019 19 H 0.207408 20 H 0.132303 21 H 0.137793 22 H 0.137793 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.146536 2 C 0.323099 3 C 0.370692 4 C 0.056728 5 C -0.412952 6 C 0.292555 7 C -0.265372 9 Br -0.064159 12 N -0.133115 13 C 0.670186 14 C -0.218107 18 O -0.473019 Electronic spatial extent (au): = 4106.9863 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7083 Y= 3.0819 Z= -0.0000 Tot= 4.8217 Quadrupole moment (field-independent basis, Debye-Ang): XX= -84.9962 YY= -77.1680 ZZ= -86.4775 XY= -11.1714 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1157 YY= 5.7126 ZZ= -3.5969 XY= -11.1714 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.5598 YYY= -18.5282 ZZZ= -0.0000 XYY= -26.1799 XXY= -54.5091 XXZ= 0.0000 XZZ= 1.0802 YZZ= -25.0928 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -895.6407 YYYY= -3504.7210 ZZZZ= -111.5855 XXXY= -274.4402 XXXZ= -0.0000 YYYX= -246.7995 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -862.5490 XXZZ= -168.6491 YYZZ= -659.3694 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -60.6373 N-N= 9.074891684285D+02 E-N=-9.083299241238D+03 KE= 3.048458131887D+03 Symmetry A' KE= 2.654438969056D+03 Symmetry A" KE= 3.940191628311D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000070483 -0.000000000 0.000062225 2 6 0.000027386 0.000000000 -0.000020673 3 6 -0.000021980 -0.000000000 0.000018276 4 6 0.000001798 -0.000000000 0.000008892 5 6 -0.000005470 0.000000000 -0.000005848 6 6 -0.000000658 -0.000000000 0.000004502 7 6 0.000003109 0.000000000 -0.000004239 8 1 -0.000003383 0.000000000 0.000000614 9 35 0.000004405 -0.000000000 0.000002121 10 1 -0.000000320 -0.000000000 0.000002015 11 1 0.000006954 0.000000000 -0.000016895 12 7 0.000028384 0.000000000 -0.000028396 13 6 0.000062451 -0.000000000 0.000006779 14 6 -0.000209054 0.000000000 0.000008452 15 1 0.000020949 -0.000640224 -0.000019584 16 1 0.000094609 -0.000000000 0.000015383 17 1 0.000020949 0.000640224 -0.000019584 18 8 -0.000013323 -0.000000000 0.000035840 19 1 -0.000003474 -0.000000000 0.000007579 20 1 0.000007939 0.000000000 -0.000005404 21 1 0.000024607 0.000170837 -0.000026028 22 1 0.000024607 -0.000170837 -0.000026028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000640224 RMS 0.000120221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000525034 RMS 0.000095394 Search for a local minimum. Step number 1 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00524 0.00653 0.01131 0.01502 0.01553 Eigenvalues --- 0.01769 0.01906 0.01986 0.02046 0.02175 Eigenvalues --- 0.02199 0.02229 0.02262 0.02269 0.02287 Eigenvalues --- 0.06796 0.06960 0.07162 0.07577 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17353 Eigenvalues --- 0.22000 0.22372 0.23493 0.24600 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.30530 Eigenvalues --- 0.31500 0.34204 0.34204 0.34676 0.34792 Eigenvalues --- 0.34792 0.34886 0.35722 0.35815 0.36226 Eigenvalues --- 0.41815 0.42657 0.43922 0.45689 0.46631 Eigenvalues --- 0.47134 0.47196 0.48068 0.49510 0.96978 RFO step: Lambda=-4.78164018D-06 EMin= 5.23771263D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00063651 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 4.05D-10 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85069 -0.00001 0.00000 -0.00002 -0.00002 2.85067 R2 2.05860 -0.00001 0.00000 -0.00002 -0.00002 2.05858 R3 2.06987 0.00016 0.00000 0.00046 0.00046 2.07033 R4 2.06987 0.00016 0.00000 0.00046 0.00046 2.07033 R5 2.66436 -0.00000 0.00000 -0.00001 -0.00001 2.66435 R6 2.63034 0.00001 0.00000 0.00002 0.00002 2.63036 R7 2.64044 -0.00001 0.00000 -0.00003 -0.00003 2.64041 R8 2.66548 -0.00000 0.00000 -0.00000 -0.00000 2.66547 R9 2.62595 -0.00001 0.00000 -0.00001 -0.00001 2.62593 R10 2.03730 -0.00000 0.00000 -0.00001 -0.00001 2.03729 R11 2.61468 -0.00001 0.00000 -0.00001 -0.00001 2.61467 R12 2.04372 0.00000 0.00000 0.00001 0.00001 2.04373 R13 2.62034 0.00001 0.00000 0.00002 0.00002 2.62036 R14 3.62641 -0.00000 0.00000 -0.00002 -0.00002 3.62640 R15 2.04518 0.00000 0.00000 0.00001 0.00001 2.04519 R16 2.60363 -0.00001 0.00000 -0.00003 -0.00003 2.60360 R17 1.90126 -0.00001 0.00000 -0.00002 -0.00002 1.90124 R18 2.86919 -0.00004 0.00000 -0.00013 -0.00013 2.86906 R19 2.29874 0.00003 0.00000 0.00003 0.00003 2.29877 R20 2.06014 0.00053 0.00000 0.00151 0.00151 2.06165 R21 2.06204 -0.00005 0.00000 -0.00014 -0.00014 2.06190 R22 2.06014 0.00053 0.00000 0.00151 0.00151 2.06165 A1 1.93093 0.00001 0.00000 -0.00009 -0.00009 1.93084 A2 1.95484 -0.00003 0.00000 -0.00014 -0.00014 1.95469 A3 1.95484 -0.00003 0.00000 -0.00014 -0.00014 1.95469 A4 1.86997 -0.00001 0.00000 -0.00018 -0.00018 1.86979 A5 1.86997 -0.00001 0.00000 -0.00018 -0.00018 1.86979 A6 1.87898 0.00008 0.00000 0.00075 0.00075 1.87974 A7 2.12193 0.00003 0.00000 0.00010 0.00010 2.12203 A8 2.08878 -0.00001 0.00000 -0.00004 -0.00004 2.08874 A9 2.07248 -0.00002 0.00000 -0.00006 -0.00006 2.07241 A10 2.09313 0.00001 0.00000 0.00005 0.00005 2.09318 A11 2.05282 0.00003 0.00000 0.00010 0.00010 2.05292 A12 2.13724 -0.00004 0.00000 -0.00016 -0.00016 2.13708 A13 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A14 2.08246 -0.00002 0.00000 -0.00012 -0.00012 2.08235 A15 2.09961 0.00002 0.00000 0.00011 0.00011 2.09972 A16 2.08645 -0.00000 0.00000 -0.00002 -0.00002 2.08643 A17 2.09024 0.00000 0.00000 0.00001 0.00001 2.09025 A18 2.10649 0.00000 0.00000 0.00001 0.00001 2.10650 A19 2.10625 0.00000 0.00000 0.00001 0.00001 2.10627 A20 2.09297 -0.00001 0.00000 -0.00004 -0.00004 2.09293 A21 2.08396 0.00001 0.00000 0.00003 0.00003 2.08399 A22 2.10694 0.00000 0.00000 0.00002 0.00002 2.10696 A23 2.08287 0.00000 0.00000 0.00001 0.00001 2.08288 A24 2.09337 -0.00000 0.00000 -0.00003 -0.00003 2.09334 A25 2.25941 -0.00004 0.00000 -0.00017 -0.00017 2.25924 A26 2.01222 0.00002 0.00000 0.00006 0.00006 2.01228 A27 2.01155 0.00002 0.00000 0.00011 0.00011 2.01166 A28 1.99931 -0.00003 0.00000 -0.00012 -0.00012 1.99918 A29 2.16659 -0.00001 0.00000 -0.00004 -0.00004 2.16655 A30 2.11729 0.00004 0.00000 0.00016 0.00016 2.11745 A31 1.89398 -0.00016 0.00000 -0.00073 -0.00073 1.89325 A32 1.99310 0.00010 0.00000 -0.00001 -0.00001 1.99309 A33 1.89398 -0.00016 0.00000 -0.00073 -0.00073 1.89325 A34 1.90387 -0.00007 0.00000 -0.00102 -0.00102 1.90286 A35 1.87127 0.00039 0.00000 0.00380 0.00380 1.87507 A36 1.90387 -0.00007 0.00000 -0.00102 -0.00102 1.90286 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D3 -1.05658 -0.00003 0.00000 -0.00038 -0.00038 -1.05697 D4 2.08501 -0.00003 0.00000 -0.00038 -0.00038 2.08463 D5 1.05658 0.00003 0.00000 0.00038 0.00038 1.05697 D6 -2.08501 0.00003 0.00000 0.00038 0.00038 -2.08463 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D35 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D36 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D37 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 -2.12764 0.00014 0.00000 0.00185 0.00185 -2.12579 D40 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D41 2.12764 -0.00014 0.00000 -0.00185 -0.00185 2.12579 D42 1.01395 0.00014 0.00000 0.00185 0.00185 1.01581 D43 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D44 -1.01395 -0.00014 0.00000 -0.00185 -0.00185 -1.01581 Item Value Threshold Converged? Maximum Force 0.000525 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.003534 0.001800 NO RMS Displacement 0.000637 0.001200 YES Predicted change in Energy=-2.390547D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000069 0.000000 -0.000161 2 6 0 0.000108 0.000000 1.508349 3 6 0 1.201272 0.000000 2.246633 4 6 0 1.161136 -0.000000 3.643301 5 6 0 -0.057277 -0.000000 4.311446 6 6 0 -1.234262 0.000000 3.584040 7 6 0 -1.209167 0.000000 2.197630 8 1 0 -2.137077 0.000000 1.640598 9 35 0 -2.922840 0.000000 4.495790 10 1 0 -0.076596 -0.000000 5.392767 11 1 0 2.085667 -0.000000 4.197843 12 7 0 2.412845 0.000000 1.524399 13 6 0 3.709523 -0.000000 1.990090 14 6 0 4.769888 -0.000000 0.903499 15 1 0 5.401576 -0.879440 1.036874 16 1 0 4.369920 0.000000 -0.111660 17 1 0 5.401576 0.879440 1.036874 18 8 0 4.011612 -0.000000 3.168441 19 1 0 2.316337 0.000000 0.522943 20 1 0 -1.019621 0.000000 -0.383839 21 1 0 0.499179 0.884653 -0.410550 22 1 0 0.499179 -0.884653 -0.410550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508510 0.000000 3 C 2.547804 1.409914 0.000000 4 C 3.824030 2.430227 1.397244 0.000000 5 C 4.311986 2.803683 2.418139 1.389585 0.000000 6 C 3.790743 2.414987 2.778576 2.396130 1.383622 7 C 2.508427 1.391925 2.410937 2.776382 2.407294 8 H 2.694234 2.141273 3.392912 3.858630 3.385113 9 Br 5.362478 4.179525 4.697554 4.172002 2.871487 10 H 5.393470 3.885174 3.395747 2.143037 1.081494 11 H 4.687593 3.403371 2.142283 1.078089 2.145953 12 N 2.854196 2.412790 1.410508 2.461001 3.724128 13 C 4.209770 3.740566 2.521336 3.037661 4.424644 14 C 4.854801 4.807977 3.813008 4.530961 5.908944 15 H 5.570154 5.492864 4.458641 5.054524 6.426142 16 H 4.371411 4.660438 3.949921 4.939234 6.258110 17 H 5.570154 5.492864 4.458641 5.054524 6.426142 18 O 5.112105 4.341436 2.957658 2.889759 4.226383 19 H 2.374737 2.517130 2.052919 3.327330 4.470659 20 H 1.089356 2.149471 3.442637 4.579690 4.792891 21 H 1.095572 2.171142 2.887243 4.201727 4.836269 22 H 1.095572 2.171142 2.887243 4.201727 4.836269 6 7 8 9 10 6 C 0.000000 7 C 1.386637 0.000000 8 H 2.142905 1.082267 0.000000 9 Br 1.919007 2.866743 2.961342 0.000000 10 H 2.147482 3.389928 4.280695 2.984238 0.000000 11 H 3.376193 3.854450 4.936707 5.017362 2.470470 12 N 4.188497 3.684048 4.551406 6.107267 4.600172 13 C 5.194390 4.923067 5.857037 7.089907 5.090472 14 C 6.575341 6.117506 6.946185 8.490149 6.606204 15 H 7.162109 6.769246 7.613750 9.057230 7.053905 16 H 6.713051 6.038132 6.738800 8.626294 7.076031 17 H 7.162109 6.769246 7.613750 9.057230 7.053905 18 O 5.262310 5.310274 6.335667 7.060346 4.654145 19 H 4.687971 3.903045 4.591520 6.575142 5.425985 20 H 3.973681 2.588419 2.312370 5.237655 5.853074 21 H 4.443443 3.240936 3.455383 6.046900 5.898527 22 H 4.443443 3.240936 3.455383 6.046900 5.898527 11 12 13 14 15 11 H 0.000000 12 N 2.693390 0.000000 13 C 2.740636 1.377767 0.000000 14 C 4.249441 2.437451 1.518240 0.000000 15 H 4.664803 3.153348 2.131918 1.090978 0.000000 16 H 4.877462 2.550849 2.203061 1.091111 1.776755 17 H 4.664803 3.153348 2.131918 1.090978 1.758879 18 O 2.183788 2.293236 1.216458 2.388503 2.692395 19 H 3.682132 1.006095 2.023236 2.482888 3.249036 20 H 5.534856 3.927237 5.291535 5.930907 6.635029 21 H 4.953468 2.861600 4.105118 4.555030 5.407454 22 H 4.953468 2.861600 4.105118 4.555030 5.111610 16 17 18 19 20 16 H 0.000000 17 H 1.776755 0.000000 18 O 3.299614 2.692395 0.000000 19 H 2.149401 3.249036 3.142072 0.000000 20 H 5.396409 6.635029 6.158896 3.457003 0.000000 21 H 3.981782 5.111610 5.092050 2.226227 1.757862 22 H 3.981782 5.407454 5.092050 2.226227 1.757862 21 22 21 H 0.000000 22 H 1.769306 0.000000 Stoichiometry C9H10BrNO Framework group CS[SG(C9H6BrNO),X(H4)] Deg. of freedom 39 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.545819 1.350140 -0.000000 2 6 0 -1.244549 0.587054 -0.000000 3 6 0 0.000000 1.249591 0.000000 4 6 0 1.184402 0.508320 0.000000 5 6 0 1.144254 -0.880685 0.000000 6 6 0 -0.078678 -1.527870 -0.000000 7 6 0 -1.261842 -0.804763 -0.000000 8 1 0 -2.211797 -1.323308 -0.000000 9 35 0 -0.146584 -3.445675 -0.000000 10 1 0 2.067184 -1.444449 0.000000 11 1 0 2.130499 1.025210 0.000000 12 7 0 -0.009969 2.660064 0.000000 13 6 0 1.047778 3.542907 0.000000 14 6 0 0.647026 5.007301 0.000000 15 1 0 1.081676 5.484688 -0.879440 16 1 0 -0.430975 5.175930 0.000000 17 1 0 1.081676 5.484688 0.879440 18 8 0 2.217020 3.207284 0.000000 19 1 0 -0.922613 3.083512 0.000000 20 1 0 -3.392612 0.664840 -0.000000 21 1 0 -2.647208 1.988410 0.884653 22 1 0 -2.647208 1.988410 -0.884653 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8781470 0.2702561 0.2369544 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 314 symmetry adapted cartesian basis functions of A' symmetry. There are 122 symmetry adapted cartesian basis functions of A" symmetry. There are 288 symmetry adapted basis functions of A' symmetry. There are 122 symmetry adapted basis functions of A" symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 907.4971551635 Hartrees. NAtoms= 22 NActive= 22 NUniq= 20 SFac= 1.21D+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= 410 RedAO= T EigKep= 2.26D-06 NBF= 288 122 NBsUse= 408 1.00D-06 EigRej= 9.05D-07 NBFU= 286 122 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385216/Gau-298696.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000079 Ang= 0.01 deg. Initial guess 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") (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") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') 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) = -3053.26828646 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000017526 -0.000000000 -0.000007492 2 6 0.000012333 -0.000000000 0.000002063 3 6 -0.000018903 0.000000000 0.000003637 4 6 -0.000010085 -0.000000000 0.000018210 5 6 -0.000001470 0.000000000 -0.000001015 6 6 -0.000001758 0.000000000 -0.000003148 7 6 -0.000000449 -0.000000000 0.000004196 8 1 -0.000000965 -0.000000000 0.000000820 9 35 -0.000001356 -0.000000000 0.000000956 10 1 -0.000001001 0.000000000 -0.000000010 11 1 -0.000005254 0.000000000 -0.000005416 12 7 -0.000012773 0.000000000 0.000000093 13 6 -0.000026618 0.000000000 0.000006755 14 6 0.000148865 -0.000000000 0.000076943 15 1 -0.000054562 -0.000011388 -0.000030057 16 1 0.000007536 0.000000000 -0.000031045 17 1 -0.000054562 0.000011388 -0.000030057 18 8 0.000018406 -0.000000000 -0.000008047 19 1 -0.000002341 0.000000000 -0.000000094 20 1 -0.000001983 0.000000000 -0.000006159 21 1 -0.000005294 0.000001751 0.000004434 22 1 -0.000005294 -0.000001751 0.000004434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148865 RMS 0.000024622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050537 RMS 0.000014410 Search for a local minimum. Step number 2 out of a maximum of 112 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 DE= -2.56D-06 DEPred=-2.39D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 6.15D-03 DXNew= 5.0454D-01 1.8443D-02 Trust test= 1.07D+00 RLast= 6.15D-03 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00524 0.00653 0.01131 0.01502 0.01553 Eigenvalues --- 0.01769 0.01906 0.01986 0.02046 0.02175 Eigenvalues --- 0.02199 0.02229 0.02262 0.02269 0.02287 Eigenvalues --- 0.06593 0.06807 0.06984 0.07165 0.15530 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16050 0.17353 Eigenvalues --- 0.22126 0.22373 0.23493 0.24604 0.24996 Eigenvalues --- 0.25000 0.25000 0.25000 0.25228 0.30544 Eigenvalues --- 0.31500 0.34204 0.34223 0.34626 0.34792 Eigenvalues --- 0.34885 0.35722 0.35815 0.36214 0.37451 Eigenvalues --- 0.41818 0.42676 0.43992 0.45704 0.46632 Eigenvalues --- 0.47135 0.47196 0.48069 0.49585 0.96985 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.45502887D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16425 -0.16425 Iteration 1 RMS(Cart)= 0.00034859 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.16D-10 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85067 0.00000 -0.00000 0.00002 0.00001 2.85068 R2 2.05858 0.00000 -0.00000 0.00001 0.00001 2.05860 R3 2.07033 -0.00000 0.00008 -0.00007 0.00000 2.07033 R4 2.07033 -0.00000 0.00008 -0.00007 0.00000 2.07033 R5 2.66435 -0.00001 -0.00000 -0.00003 -0.00003 2.66432 R6 2.63036 0.00000 0.00000 0.00001 0.00001 2.63037 R7 2.64041 0.00001 -0.00001 0.00004 0.00003 2.64044 R8 2.66547 0.00003 -0.00000 0.00007 0.00007 2.66554 R9 2.62593 0.00000 -0.00000 0.00001 0.00001 2.62594 R10 2.03729 -0.00001 -0.00000 -0.00002 -0.00002 2.03727 R11 2.61467 0.00000 -0.00000 0.00000 0.00000 2.61467 R12 2.04373 0.00000 0.00000 -0.00000 0.00000 2.04373 R13 2.62036 -0.00000 0.00000 -0.00001 -0.00001 2.62036 R14 3.62640 0.00000 -0.00000 0.00001 0.00001 3.62641 R15 2.04519 0.00000 0.00000 -0.00000 0.00000 2.04519 R16 2.60360 0.00003 -0.00000 0.00007 0.00007 2.60367 R17 1.90124 0.00000 -0.00000 0.00000 0.00000 1.90124 R18 2.86906 0.00004 -0.00002 0.00017 0.00015 2.86921 R19 2.29877 -0.00000 0.00001 -0.00001 -0.00000 2.29877 R20 2.06165 -0.00003 0.00025 -0.00029 -0.00004 2.06161 R21 2.06190 0.00003 -0.00002 0.00010 0.00008 2.06198 R22 2.06165 -0.00003 0.00025 -0.00029 -0.00004 2.06161 A1 1.93084 0.00001 -0.00002 0.00005 0.00004 1.93088 A2 1.95469 -0.00000 -0.00002 -0.00001 -0.00003 1.95466 A3 1.95469 -0.00000 -0.00002 -0.00001 -0.00003 1.95466 A4 1.86979 -0.00000 -0.00003 -0.00000 -0.00003 1.86976 A5 1.86979 -0.00000 -0.00003 -0.00000 -0.00003 1.86976 A6 1.87974 0.00001 0.00012 -0.00004 0.00009 1.87982 A7 2.12203 -0.00001 0.00002 -0.00007 -0.00005 2.12198 A8 2.08874 0.00001 -0.00001 0.00004 0.00004 2.08878 A9 2.07241 0.00000 -0.00001 0.00003 0.00002 2.07243 A10 2.09318 -0.00000 0.00001 -0.00002 -0.00001 2.09317 A11 2.05292 -0.00004 0.00002 -0.00017 -0.00016 2.05276 A12 2.13708 0.00004 -0.00003 0.00020 0.00017 2.13725 A13 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A14 2.08235 -0.00000 -0.00002 0.00000 -0.00002 2.08233 A15 2.09972 0.00000 0.00002 -0.00000 0.00002 2.09974 A16 2.08643 0.00000 -0.00000 0.00001 0.00000 2.08644 A17 2.09025 0.00000 0.00000 0.00000 0.00000 2.09026 A18 2.10650 -0.00000 0.00000 -0.00001 -0.00001 2.10649 A19 2.10627 -0.00000 0.00000 -0.00001 -0.00001 2.10626 A20 2.09293 -0.00000 -0.00001 0.00000 -0.00000 2.09293 A21 2.08399 0.00000 0.00000 0.00000 0.00001 2.08400 A22 2.10696 0.00000 0.00000 -0.00000 -0.00000 2.10696 A23 2.08288 0.00000 0.00000 0.00001 0.00001 2.08289 A24 2.09334 -0.00000 -0.00000 -0.00001 -0.00001 2.09333 A25 2.25924 0.00004 -0.00003 0.00024 0.00021 2.25945 A26 2.01228 -0.00002 0.00001 -0.00013 -0.00012 2.01216 A27 2.01166 -0.00002 0.00002 -0.00011 -0.00009 2.01157 A28 1.99918 0.00002 -0.00002 0.00012 0.00010 1.99928 A29 2.16655 0.00001 -0.00001 0.00005 0.00005 2.16660 A30 2.11745 -0.00003 0.00003 -0.00017 -0.00014 2.11730 A31 1.89325 -0.00001 -0.00012 0.00011 -0.00001 1.89324 A32 1.99309 0.00001 -0.00000 -0.00003 -0.00003 1.99306 A33 1.89325 -0.00001 -0.00012 0.00011 -0.00001 1.89324 A34 1.90286 -0.00002 -0.00017 -0.00013 -0.00030 1.90256 A35 1.87507 0.00005 0.00062 0.00008 0.00071 1.87578 A36 1.90286 -0.00002 -0.00017 -0.00013 -0.00030 1.90256 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.05697 -0.00000 -0.00006 0.00003 -0.00003 -1.05700 D4 2.08463 -0.00000 -0.00006 0.00003 -0.00003 2.08459 D5 1.05697 0.00000 0.00006 -0.00003 0.00003 1.05700 D6 -2.08463 0.00000 0.00006 -0.00003 0.00003 -2.08459 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D36 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D37 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D39 -2.12579 0.00003 0.00030 0.00011 0.00041 -2.12537 D40 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 2.12579 -0.00003 -0.00030 -0.00011 -0.00041 2.12537 D42 1.01581 0.00003 0.00030 0.00011 0.00041 1.01622 D43 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D44 -1.01581 -0.00003 -0.00030 -0.00011 -0.00041 -1.01622 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001207 0.001800 YES RMS Displacement 0.000349 0.001200 YES Predicted change in Energy=-7.275235D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5085 -DE/DX = 0.0 ! ! R2 R(1,20) 1.0894 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0956 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0956 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4099 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3919 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3972 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4105 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3896 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0781 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3836 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0815 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3866 -DE/DX = 0.0 ! ! R14 R(6,9) 1.919 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0823 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3778 -DE/DX = 0.0 ! ! R17 R(12,19) 1.0061 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5182 -DE/DX = 0.0 ! ! R19 R(13,18) 1.2165 -DE/DX = 0.0 ! ! R20 R(14,15) 1.091 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0911 -DE/DX = 0.0 ! ! R22 R(14,17) 1.091 -DE/DX = 0.0 ! ! A1 A(2,1,20) 110.6291 -DE/DX = 0.0 ! ! A2 A(2,1,21) 111.9956 -DE/DX = 0.0 ! ! A3 A(2,1,22) 111.9956 -DE/DX = 0.0 ! ! A4 A(20,1,21) 107.1313 -DE/DX = 0.0 ! ! A5 A(20,1,22) 107.1313 -DE/DX = 0.0 ! ! A6 A(21,1,22) 107.7009 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.5833 -DE/DX = 0.0 ! ! A8 A(1,2,7) 119.6762 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.7405 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.9305 -DE/DX = 0.0 ! ! A11 A(2,3,12) 117.6237 -DE/DX = 0.0 ! ! A12 A(4,3,12) 122.4458 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.3852 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.3096 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.3051 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.5438 -DE/DX = 0.0 ! ! A17 A(4,5,10) 119.7627 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.6935 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.6801 -DE/DX = 0.0 ! ! A20 A(5,6,9) 119.9161 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.4038 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.7199 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.3403 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.9398 -DE/DX = 0.0 ! ! A25 A(3,12,13) 129.4449 -DE/DX = 0.0 ! ! A26 A(3,12,19) 115.2953 -DE/DX = 0.0 ! ! A27 A(13,12,19) 115.2598 -DE/DX = 0.0 ! ! A28 A(12,13,14) 114.5448 -DE/DX = 0.0 ! ! A29 A(12,13,18) 124.1343 -DE/DX = 0.0 ! ! A30 A(14,13,18) 121.3209 -DE/DX = 0.0 ! ! A31 A(13,14,15) 108.4753 -DE/DX = 0.0 ! ! A32 A(13,14,16) 114.1956 -DE/DX = 0.0 ! ! A33 A(13,14,17) 108.4753 -DE/DX = 0.0 ! ! A34 A(15,14,16) 109.0256 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.4337 -DE/DX = 0.0001 ! ! A36 A(16,14,17) 109.0256 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(20,1,2,7) 0.0 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) -60.5597 -DE/DX = 0.0 ! ! D4 D(21,1,2,7) 119.4403 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) 60.5597 -DE/DX = 0.0 ! ! D6 D(22,1,2,7) -119.4403 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,12) 0.0 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(7,2,3,12) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 180.0 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 0.0 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.0 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D17 D(12,3,4,5) 180.0 -DE/DX = 0.0 ! ! D18 D(12,3,4,11) 0.0 -DE/DX = 0.0 ! ! D19 D(2,3,12,13) 180.0 -DE/DX = 0.0 ! ! D20 D(2,3,12,19) 0.0 -DE/DX = 0.0 ! ! D21 D(4,3,12,13) 0.0 -DE/DX = 0.0 ! ! D22 D(4,3,12,19) 180.0 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D24 D(3,4,5,10) 180.0 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D26 D(11,4,5,10) 0.0 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) 180.0 -DE/DX = 0.0 ! ! D29 D(10,5,6,7) 180.0 -DE/DX = 0.0 ! ! D30 D(10,5,6,9) 0.0 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) 0.0 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) 180.0 -DE/DX = 0.0 ! ! D33 D(9,6,7,2) 180.0 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) 0.0 -DE/DX = 0.0 ! ! D35 D(3,12,13,14) 180.0 -DE/DX = 0.0 ! ! D36 D(3,12,13,18) 0.0 -DE/DX = 0.0 ! ! D37 D(19,12,13,14) 0.0 -DE/DX = 0.0 ! ! D38 D(19,12,13,18) 180.0 -DE/DX = 0.0 ! ! D39 D(12,13,14,15) -121.7985 -DE/DX = 0.0 ! ! D40 D(12,13,14,16) 0.0 -DE/DX = 0.0 ! ! D41 D(12,13,14,17) 121.7985 -DE/DX = 0.0 ! ! D42 D(18,13,14,15) 58.2015 -DE/DX = 0.0 ! ! D43 D(18,13,14,16) 180.0 -DE/DX = 0.0 ! ! D44 D(18,13,14,17) -58.2015 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000069 0.000000 -0.000161 2 6 0 0.000108 0.000000 1.508349 3 6 0 1.201272 0.000000 2.246633 4 6 0 1.161136 -0.000000 3.643301 5 6 0 -0.057277 -0.000000 4.311446 6 6 0 -1.234262 0.000000 3.584040 7 6 0 -1.209167 0.000000 2.197630 8 1 0 -2.137077 0.000000 1.640598 9 35 0 -2.922840 0.000000 4.495790 10 1 0 -0.076596 -0.000000 5.392767 11 1 0 2.085667 -0.000000 4.197843 12 7 0 2.412845 0.000000 1.524399 13 6 0 3.709523 -0.000000 1.990090 14 6 0 4.769888 -0.000000 0.903499 15 1 0 5.401576 -0.879440 1.036874 16 1 0 4.369920 0.000000 -0.111660 17 1 0 5.401576 0.879440 1.036874 18 8 0 4.011612 -0.000000 3.168441 19 1 0 2.316337 0.000000 0.522943 20 1 0 -1.019621 0.000000 -0.383839 21 1 0 0.499179 0.884653 -0.410550 22 1 0 0.499179 -0.884653 -0.410550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508510 0.000000 3 C 2.547804 1.409914 0.000000 4 C 3.824030 2.430227 1.397244 0.000000 5 C 4.311986 2.803683 2.418139 1.389585 0.000000 6 C 3.790743 2.414987 2.778576 2.396130 1.383622 7 C 2.508427 1.391925 2.410937 2.776382 2.407294 8 H 2.694234 2.141273 3.392912 3.858630 3.385113 9 Br 5.362478 4.179525 4.697554 4.172002 2.871487 10 H 5.393470 3.885174 3.395747 2.143037 1.081494 11 H 4.687593 3.403371 2.142283 1.078089 2.145953 12 N 2.854196 2.412790 1.410508 2.461001 3.724128 13 C 4.209770 3.740566 2.521336 3.037661 4.424644 14 C 4.854801 4.807977 3.813008 4.530961 5.908944 15 H 5.570154 5.492864 4.458641 5.054524 6.426142 16 H 4.371411 4.660438 3.949921 4.939234 6.258110 17 H 5.570154 5.492864 4.458641 5.054524 6.426142 18 O 5.112105 4.341436 2.957658 2.889759 4.226383 19 H 2.374737 2.517130 2.052919 3.327330 4.470659 20 H 1.089356 2.149471 3.442637 4.579690 4.792891 21 H 1.095572 2.171142 2.887243 4.201727 4.836269 22 H 1.095572 2.171142 2.887243 4.201727 4.836269 6 7 8 9 10 6 C 0.000000 7 C 1.386637 0.000000 8 H 2.142905 1.082267 0.000000 9 Br 1.919007 2.866743 2.961342 0.000000 10 H 2.147482 3.389928 4.280695 2.984238 0.000000 11 H 3.376193 3.854450 4.936707 5.017362 2.470470 12 N 4.188497 3.684048 4.551406 6.107267 4.600172 13 C 5.194390 4.923067 5.857037 7.089907 5.090472 14 C 6.575341 6.117506 6.946185 8.490149 6.606204 15 H 7.162109 6.769246 7.613750 9.057230 7.053905 16 H 6.713051 6.038132 6.738800 8.626294 7.076031 17 H 7.162109 6.769246 7.613750 9.057230 7.053905 18 O 5.262310 5.310274 6.335667 7.060346 4.654145 19 H 4.687971 3.903045 4.591520 6.575142 5.425985 20 H 3.973681 2.588419 2.312370 5.237655 5.853074 21 H 4.443443 3.240936 3.455383 6.046900 5.898527 22 H 4.443443 3.240936 3.455383 6.046900 5.898527 11 12 13 14 15 11 H 0.000000 12 N 2.693390 0.000000 13 C 2.740636 1.377767 0.000000 14 C 4.249441 2.437451 1.518240 0.000000 15 H 4.664803 3.153348 2.131918 1.090978 0.000000 16 H 4.877462 2.550849 2.203061 1.091111 1.776755 17 H 4.664803 3.153348 2.131918 1.090978 1.758879 18 O 2.183788 2.293236 1.216458 2.388503 2.692395 19 H 3.682132 1.006095 2.023236 2.482888 3.249036 20 H 5.534856 3.927237 5.291535 5.930907 6.635029 21 H 4.953468 2.861600 4.105118 4.555030 5.407454 22 H 4.953468 2.861600 4.105118 4.555030 5.111610 16 17 18 19 20 16 H 0.000000 17 H 1.776755 0.000000 18 O 3.299614 2.692395 0.000000 19 H 2.149401 3.249036 3.142072 0.000000 20 H 5.396409 6.635029 6.158896 3.457003 0.000000 21 H 3.981782 5.111610 5.092050 2.226227 1.757862 22 H 3.981782 5.407454 5.092050 2.226227 1.757862 21 22 21 H 0.000000 22 H 1.769306 0.000000 Stoichiometry C9H10BrNO Framework group CS[SG(C9H6BrNO),X(H4)] Deg. of freedom 39 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.545819 1.350140 0.000000 2 6 0 -1.244549 0.587054 0.000000 3 6 0 -0.000000 1.249591 0.000000 4 6 0 1.184402 0.508320 0.000000 5 6 0 1.144254 -0.880685 -0.000000 6 6 0 -0.078678 -1.527870 -0.000000 7 6 0 -1.261842 -0.804763 -0.000000 8 1 0 -2.211797 -1.323308 -0.000000 9 35 0 -0.146584 -3.445675 -0.000000 10 1 0 2.067184 -1.444449 -0.000000 11 1 0 2.130499 1.025210 0.000000 12 7 0 -0.009969 2.660064 0.000000 13 6 0 1.047778 3.542907 0.000000 14 6 0 0.647026 5.007301 0.000000 15 1 0 1.081676 5.484688 -0.879440 16 1 0 -0.430975 5.175930 0.000000 17 1 0 1.081676 5.484688 0.879440 18 8 0 2.217020 3.207284 0.000000 19 1 0 -0.922613 3.083512 0.000000 20 1 0 -3.392612 0.664840 -0.000000 21 1 0 -2.647208 1.988410 0.884653 22 1 0 -2.647208 1.988410 -0.884653 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8781470 0.2702561 0.2369544 ********************************************************************** 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") (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") (A') (A') (A") (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 -- -482.81664 -62.47084 -56.29068 -56.28678 -56.28671 Alpha occ. eigenvalues -- -19.10445 -14.37010 -10.29286 -10.23431 -10.23068 Alpha occ. eigenvalues -- -10.20397 -10.19409 -10.19080 -10.18989 -10.18753 Alpha occ. eigenvalues -- -10.18146 -8.68928 -6.52030 -6.50782 -6.50764 Alpha occ. eigenvalues -- -2.63068 -2.62700 -2.62693 -2.61695 -2.61693 Alpha occ. eigenvalues -- -1.05907 -0.96239 -0.88152 -0.81698 -0.78997 Alpha occ. eigenvalues -- -0.76563 -0.72919 -0.71079 -0.64839 -0.61011 Alpha occ. eigenvalues -- -0.58670 -0.55668 -0.50312 -0.48286 -0.47286 Alpha occ. eigenvalues -- -0.47264 -0.45165 -0.45052 -0.43327 -0.42623 Alpha occ. eigenvalues -- -0.41879 -0.41383 -0.40635 -0.38149 -0.36962 Alpha occ. eigenvalues -- -0.36864 -0.33880 -0.29515 -0.29252 -0.27228 Alpha occ. eigenvalues -- -0.26809 -0.23090 Alpha virt. eigenvalues -- -0.03713 -0.02805 -0.01965 -0.01470 0.00477 Alpha virt. eigenvalues -- 0.01367 0.01629 0.02798 0.03342 0.03394 Alpha virt. eigenvalues -- 0.04011 0.04844 0.04928 0.05865 0.06073 Alpha virt. eigenvalues -- 0.06507 0.07516 0.07657 0.07719 0.08714 Alpha virt. eigenvalues -- 0.09501 0.10012 0.11091 0.11405 0.11849 Alpha virt. eigenvalues -- 0.12098 0.12565 0.13238 0.14180 0.14599 Alpha virt. eigenvalues -- 0.15311 0.15712 0.15946 0.16615 0.16917 Alpha virt. eigenvalues -- 0.17257 0.17489 0.18401 0.18768 0.19167 Alpha virt. eigenvalues -- 0.19716 0.19770 0.20810 0.21251 0.21689 Alpha virt. eigenvalues -- 0.22373 0.23414 0.23566 0.24006 0.24601 Alpha virt. eigenvalues -- 0.25093 0.25496 0.25856 0.26563 0.27789 Alpha virt. eigenvalues -- 0.27961 0.28067 0.29015 0.29388 0.29989 Alpha virt. eigenvalues -- 0.30029 0.31896 0.32564 0.34035 0.34195 Alpha virt. eigenvalues -- 0.34395 0.35668 0.35952 0.36529 0.38553 Alpha virt. eigenvalues -- 0.39614 0.41255 0.41990 0.42353 0.44016 Alpha virt. eigenvalues -- 0.44038 0.45574 0.46372 0.46718 0.47639 Alpha virt. eigenvalues -- 0.49186 0.49862 0.50936 0.51272 0.52205 Alpha virt. eigenvalues -- 0.52887 0.53384 0.53774 0.55182 0.56677 Alpha virt. eigenvalues -- 0.56953 0.57815 0.58285 0.59070 0.60301 Alpha virt. eigenvalues -- 0.61024 0.61321 0.61436 0.61865 0.62931 Alpha virt. eigenvalues -- 0.63704 0.64464 0.65516 0.66419 0.66914 Alpha virt. eigenvalues -- 0.68471 0.68934 0.69585 0.69589 0.70608 Alpha virt. eigenvalues -- 0.71063 0.72918 0.73340 0.74103 0.76326 Alpha virt. eigenvalues -- 0.77163 0.77621 0.78806 0.79974 0.80687 Alpha virt. eigenvalues -- 0.81391 0.82770 0.84147 0.84185 0.85564 Alpha virt. eigenvalues -- 0.86636 0.86734 0.87371 0.89909 0.89924 Alpha virt. eigenvalues -- 0.92595 0.93011 0.94392 0.94985 0.98260 Alpha virt. eigenvalues -- 1.02183 1.02814 1.02901 1.04415 1.06872 Alpha virt. eigenvalues -- 1.07318 1.09970 1.10180 1.11753 1.14234 Alpha virt. eigenvalues -- 1.14360 1.15500 1.15680 1.17186 1.18254 Alpha virt. eigenvalues -- 1.18790 1.21985 1.23545 1.24827 1.25715 Alpha virt. eigenvalues -- 1.27619 1.28776 1.29372 1.29912 1.30555 Alpha virt. eigenvalues -- 1.31550 1.32852 1.33659 1.35906 1.37357 Alpha virt. eigenvalues -- 1.38709 1.42502 1.43455 1.43863 1.44883 Alpha virt. eigenvalues -- 1.47984 1.51164 1.53217 1.54590 1.56284 Alpha virt. eigenvalues -- 1.59112 1.61529 1.62691 1.63901 1.69662 Alpha virt. eigenvalues -- 1.70397 1.73349 1.73578 1.75689 1.75814 Alpha virt. eigenvalues -- 1.77546 1.79601 1.80484 1.82702 1.83842 Alpha virt. eigenvalues -- 1.85125 1.85804 1.89177 1.90343 1.91387 Alpha virt. eigenvalues -- 1.94854 1.95601 1.98896 2.00551 2.01189 Alpha virt. eigenvalues -- 2.01797 2.07738 2.08114 2.13768 2.16645 Alpha virt. eigenvalues -- 2.16899 2.18560 2.21102 2.24504 2.25714 Alpha virt. eigenvalues -- 2.28095 2.29523 2.31050 2.31983 2.33370 Alpha virt. eigenvalues -- 2.33709 2.33864 2.37163 2.39882 2.42986 Alpha virt. eigenvalues -- 2.48168 2.52505 2.55226 2.60536 2.61674 Alpha virt. eigenvalues -- 2.63639 2.64710 2.64854 2.65848 2.68373 Alpha virt. eigenvalues -- 2.73890 2.76273 2.77919 2.80751 2.80806 Alpha virt. eigenvalues -- 2.81289 2.84374 2.84897 2.87141 2.89952 Alpha virt. eigenvalues -- 2.90544 2.91852 2.96950 3.00472 3.05822 Alpha virt. eigenvalues -- 3.09085 3.10150 3.12629 3.14601 3.15381 Alpha virt. eigenvalues -- 3.17091 3.18756 3.21833 3.22244 3.22877 Alpha virt. eigenvalues -- 3.26933 3.27173 3.27748 3.29743 3.33786 Alpha virt. eigenvalues -- 3.34218 3.35590 3.36977 3.39237 3.43854 Alpha virt. eigenvalues -- 3.45137 3.45456 3.46316 3.48132 3.48465 Alpha virt. eigenvalues -- 3.50348 3.50934 3.51977 3.53814 3.56567 Alpha virt. eigenvalues -- 3.58210 3.58878 3.59006 3.61665 3.63090 Alpha virt. eigenvalues -- 3.63783 3.65087 3.69145 3.71907 3.72113 Alpha virt. eigenvalues -- 3.75490 3.78463 3.79185 3.84997 3.87779 Alpha virt. eigenvalues -- 3.89377 3.90116 3.92844 3.93804 3.97155 Alpha virt. eigenvalues -- 4.01673 4.04692 4.07061 4.18181 4.18866 Alpha virt. eigenvalues -- 4.19452 4.20390 4.27219 4.35129 4.35677 Alpha virt. eigenvalues -- 4.38903 4.57686 4.58559 4.74367 4.84898 Alpha virt. eigenvalues -- 4.97272 5.05073 5.07459 5.08400 5.12638 Alpha virt. eigenvalues -- 5.28217 5.33488 5.42688 5.57004 5.74074 Alpha virt. eigenvalues -- 6.12558 6.19813 6.24781 6.25008 6.41420 Alpha virt. eigenvalues -- 6.43151 6.82695 6.92069 6.99061 7.06230 Alpha virt. eigenvalues -- 7.24548 7.30332 7.56847 7.69884 7.87754 Alpha virt. eigenvalues -- 23.64685 23.92422 23.96215 24.02151 24.06563 Alpha virt. eigenvalues -- 24.09098 24.12715 24.17436 24.23757 35.70609 Alpha virt. eigenvalues -- 48.12102 50.05084 289.77635 289.90914 290.10759 Alpha virt. eigenvalues -- 1020.96097 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.970404 -0.278944 -0.447940 0.069603 0.147234 -0.211009 2 C -0.278944 5.835234 0.682820 -0.231697 -0.026541 -0.210148 3 C -0.447940 0.682820 8.040345 -0.039476 -1.557271 0.233746 4 C 0.069603 -0.231697 -0.039476 5.727146 -0.071411 -0.230084 5 C 0.147234 -0.026541 -1.557271 -0.071411 8.512691 0.215252 6 C -0.211009 -0.210148 0.233746 -0.230084 0.215252 5.831081 7 C 0.058295 0.188943 -0.441458 0.304126 -1.327478 0.343875 8 H 0.022577 -0.047439 -0.011295 -0.002679 0.014052 -0.042867 9 Br -0.006554 0.023654 0.003961 0.019263 0.115157 -0.140610 10 H 0.000313 0.003007 0.024749 -0.013681 0.413645 -0.084668 11 H 0.001824 0.016560 -0.111931 0.431307 -0.012896 0.012582 12 N 0.041447 -0.114577 -0.096302 0.013893 0.071833 -0.034742 13 C -0.010729 -0.044155 -0.011433 -0.066086 -0.058671 0.001139 14 C -0.001896 0.011845 -0.275590 0.068030 0.021185 -0.003891 15 H -0.001101 0.001430 -0.006855 -0.000475 -0.000340 0.000124 16 H 0.006276 -0.011698 0.034082 -0.000499 0.001218 -0.000378 17 H -0.001101 0.001430 -0.006855 -0.000475 -0.000340 0.000124 18 O -0.001530 0.020384 -0.303145 0.107898 0.068857 0.002827 19 H -0.023114 0.024545 -0.077487 0.011091 -0.004499 0.005754 20 H 0.404664 -0.070733 0.008028 -0.004507 0.000651 0.025981 21 H 0.407931 -0.048424 -0.005776 0.004898 0.003048 -0.003428 22 H 0.407931 -0.048424 -0.005776 0.004898 0.003048 -0.003428 7 8 9 10 11 12 1 C 0.058295 0.022577 -0.006554 0.000313 0.001824 0.041447 2 C 0.188943 -0.047439 0.023654 0.003007 0.016560 -0.114577 3 C -0.441458 -0.011295 0.003961 0.024749 -0.111931 -0.096302 4 C 0.304126 -0.002679 0.019263 -0.013681 0.431307 0.013893 5 C -1.327478 0.014052 0.115157 0.413645 -0.012896 0.071833 6 C 0.343875 -0.042867 -0.140610 -0.084668 0.012582 -0.034742 7 C 6.619432 0.399445 0.106374 -0.006885 0.013158 0.041183 8 H 0.399445 0.563793 -0.004318 -0.000063 0.000040 -0.000929 9 Br 0.106374 -0.004318 34.954398 -0.005980 -0.000346 -0.000730 10 H -0.006885 -0.000063 -0.005980 0.558834 -0.005035 -0.000784 11 H 0.013158 0.000040 -0.000346 -0.005035 0.502894 -0.005878 12 N 0.041183 -0.000929 -0.000730 -0.000784 -0.005878 6.719857 13 C 0.029584 -0.000682 -0.000293 0.001184 0.002339 0.394518 14 C 0.029479 -0.000087 -0.000086 0.000094 0.002136 -0.063574 15 H -0.000023 0.000000 0.000000 0.000000 -0.000002 0.001198 16 H -0.001589 0.000000 -0.000003 -0.000000 0.000028 -0.005353 17 H -0.000023 0.000000 0.000000 0.000000 -0.000002 0.001198 18 O 0.009451 -0.000005 0.000088 0.000089 -0.004661 0.011512 19 H 0.009029 -0.000101 -0.000046 0.000022 -0.000150 0.365156 20 H 0.004559 0.005844 0.000287 -0.000001 0.000021 0.000365 21 H -0.004839 0.000126 -0.000022 -0.000004 -0.000005 0.000639 22 H -0.004839 0.000126 -0.000022 -0.000004 -0.000005 0.000639 13 14 15 16 17 18 1 C -0.010729 -0.001896 -0.001101 0.006276 -0.001101 -0.001530 2 C -0.044155 0.011845 0.001430 -0.011698 0.001430 0.020384 3 C -0.011433 -0.275590 -0.006855 0.034082 -0.006855 -0.303145 4 C -0.066086 0.068030 -0.000475 -0.000499 -0.000475 0.107898 5 C -0.058671 0.021185 -0.000340 0.001218 -0.000340 0.068857 6 C 0.001139 -0.003891 0.000124 -0.000378 0.000124 0.002827 7 C 0.029584 0.029479 -0.000023 -0.001589 -0.000023 0.009451 8 H -0.000682 -0.000087 0.000000 0.000000 0.000000 -0.000005 9 Br -0.000293 -0.000086 0.000000 -0.000003 0.000000 0.000088 10 H 0.001184 0.000094 0.000000 -0.000000 0.000000 0.000089 11 H 0.002339 0.002136 -0.000002 0.000028 -0.000002 -0.004661 12 N 0.394518 -0.063574 0.001198 -0.005353 0.001198 0.011512 13 C 5.070139 -0.256712 -0.033021 -0.045985 -0.033021 0.424756 14 C -0.256712 5.871331 0.414179 0.374641 0.414179 -0.015143 15 H -0.033021 0.414179 0.525715 -0.027599 -0.024325 0.000021 16 H -0.045985 0.374641 -0.027599 0.582221 -0.027599 0.006152 17 H -0.033021 0.414179 -0.024325 -0.027599 0.525715 0.000021 18 O 0.424756 -0.015143 0.000021 0.006152 0.000021 8.140201 19 H -0.037894 0.041910 -0.000779 0.007308 -0.000779 0.005263 20 H -0.000006 0.000810 0.000000 -0.000013 0.000000 0.000009 21 H 0.002486 -0.001100 0.000017 0.000032 -0.000034 -0.000063 22 H 0.002486 -0.001100 -0.000034 0.000032 0.000017 -0.000063 19 20 21 22 1 C -0.023114 0.404664 0.407931 0.407931 2 C 0.024545 -0.070733 -0.048424 -0.048424 3 C -0.077487 0.008028 -0.005776 -0.005776 4 C 0.011091 -0.004507 0.004898 0.004898 5 C -0.004499 0.000651 0.003048 0.003048 6 C 0.005754 0.025981 -0.003428 -0.003428 7 C 0.009029 0.004559 -0.004839 -0.004839 8 H -0.000101 0.005844 0.000126 0.000126 9 Br -0.000046 0.000287 -0.000022 -0.000022 10 H 0.000022 -0.000001 -0.000004 -0.000004 11 H -0.000150 0.000021 -0.000005 -0.000005 12 N 0.365156 0.000365 0.000639 0.000639 13 C -0.037894 -0.000006 0.002486 0.002486 14 C 0.041910 0.000810 -0.001100 -0.001100 15 H -0.000779 0.000000 0.000017 -0.000034 16 H 0.007308 -0.000013 0.000032 0.000032 17 H -0.000779 0.000000 -0.000034 0.000017 18 O 0.005263 0.000009 -0.000063 -0.000063 19 H 0.464788 -0.000309 0.001406 0.001406 20 H -0.000309 0.533713 -0.020842 -0.020842 21 H 0.001406 -0.020842 0.573978 -0.047844 22 H 0.001406 -0.020842 -0.047844 0.573978 Mulliken charges: 1 1 C -0.554579 2 C 0.322929 3 C 0.370859 4 C -0.101081 5 C -0.528424 6 C 0.292766 7 C -0.369798 8 H 0.104461 9 Br -0.064171 10 H 0.115167 11 H 0.158023 12 N -0.340568 13 C 0.670057 14 C -0.630640 15 H 0.151871 16 H 0.108727 17 H 0.151871 18 O -0.472918 19 H 0.207480 20 H 0.132321 21 H 0.137823 22 H 0.137823 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.146612 2 C 0.322929 3 C 0.370859 4 C 0.056942 5 C -0.413257 6 C 0.292766 7 C -0.265337 9 Br -0.064171 12 N -0.133089 13 C 0.670057 14 C -0.218170 18 O -0.472918 Electronic spatial extent (au): = 4106.7058 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7090 Y= 3.0822 Z= 0.0000 Tot= 4.8225 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.0069 YY= -77.1798 ZZ= -86.4696 XY= -11.1766 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1215 YY= 5.7056 ZZ= -3.5842 XY= -11.1766 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.5920 YYY= -18.6807 ZZZ= -0.0000 XYY= -26.2208 XXY= -54.5478 XXZ= -0.0000 XZZ= 1.0807 YZZ= -25.0551 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -895.9691 YYYY= -3505.6084 ZZZZ= -111.6052 XXXY= -274.7313 XXXZ= 0.0000 YYYX= -247.3948 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -862.6967 XXZZ= -168.6763 YYZZ= -659.0960 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -60.6836 N-N= 9.074971551635D+02 E-N=-9.083314212370D+03 KE= 3.048455894950D+03 Symmetry A' KE= 2.654438614528D+03 Symmetry A" KE= 3.940172804212D+02 B after Tr= -0.000252 -0.000000 -0.000060 Rot= 1.000000 0.000000 0.000001 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 H,7,B7,6,A6,5,D5,0 Br,6,B8,5,A7,4,D6,0 H,5,B9,6,A8,7,D7,0 H,4,B10,5,A9,6,D8,0 N,3,B11,4,A10,5,D9,0 C,12,B12,3,A11,4,D10,0 C,13,B13,12,A12,3,D11,0 H,14,B14,13,A13,12,D12,0 H,14,B15,13,A14,12,D13,0 H,14,B16,13,A15,12,D14,0 O,13,B17,14,A16,15,D15,0 H,12,B18,3,A17,4,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 H,1,B21,2,A20,3,D19,0 Variables: B1=1.50851001 B2=1.40991401 B3=1.39724426 B4=1.38958493 B5=1.38362236 B6=1.38663708 B7=1.08226695 B8=1.91900655 B9=1.08149364 B10=1.07808904 B11=1.41050758 B12=1.37776725 B13=1.51824006 B14=1.09097766 B15=1.09111085 B16=1.09097766 B17=1.21645798 B18=1.0060947 B19=1.0893559 B20=1.09557244 B21=1.09557244 A1=121.58329586 A2=119.93049514 A3=120.38524627 A4=119.5437556 A5=120.68011832 A6=119.93978354 A7=119.91605412 A8=120.69354051 A9=120.30512845 A10=122.44581387 A11=129.44493682 A12=114.54482754 A13=108.47530848 A14=114.19564441 A15=108.47530848 A16=121.32085187 A17=115.29529456 A18=110.6290818 A19=111.99563344 A20=111.99563344 D1=180. D2=0. D3=0. D4=0. D5=180. D6=180. D7=180. D8=180. D9=180. D10=0. D11=180. D12=-121.79852582 D13=0. D14=121.79852582 D15=58.20147418 D16=180. D17=180. D18=-60.55973862 D19=60.55973862 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C9H10Br1N1O1\ANZOVINO\2 1-May-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C9H10ONBr 4-bromo-2-met hylacetanilide\\0,1\C,-0.0000685586,0.000000001,-0.0001605736\C,0.0001 084446,0.0000000005,1.5083494299\C,1.2012721525,0.0000000001,2.2466334 324\C,1.1611355759,-0.0000000003,3.6433011051\C,-0.0572770436,-0.00000 00003,4.311445525\C,-1.2342615785,0.0000000002,3.5840403894\C,-1.20916 71398,0.0000000006,2.1976303998\H,-2.1370771805,0.0000000009,1.6405983 453\Br,-2.922840436,0.0000000002,4.4957901299\H,-0.0765958875,-0.00000 00006,5.3927666065\H,2.0856672519,-0.0000000006,4.1978433925\N,2.41284 49277,0.0000000001,1.5243986708\C,3.7095231266,-0.0000000003,1.9900898 209\C,4.7698881223,-0.0000000002,0.9034993079\H,5.4015757902,-0.879439 6498,1.0368741357\H,4.3699202271,0.0000000002,-0.1116600686\H,5.401575 7906,0.8794396492,1.0368741362\O,4.0116119206,-0.0000000007,3.16844136 91\H,2.3163373925,0.0000000004,0.5229433064\H,-1.0196208891,0.00000000 13,-0.3838392452\H,0.4991790048,0.884653056,-0.4105503987\H,0.49917900 45,-0.884653054,-0.4105503992\\Version=ES64L-G16RevC.01\State=1-A'\HF= -3053.2682865\RMSD=9.449e-09\RMSF=2.462e-05\Dipole=0.3076556,0.,-1.872 1908\Quadrupole=-4.5004968,-2.6647377,7.1652345,0.,-6.594815,0.\PG=CS [SG(C9H6Br1N1O1),X(H4)]\\@ The archive entry for this job was punched. Happiness is a conscious choice, not an automatic response. -- Mildred Barthel Job cpu time: 0 days 0 hours 25 minutes 38.2 seconds. Elapsed time: 0 days 0 hours 1 minutes 37.9 seconds. File lengths (MBytes): RWF= 106 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Thu May 21 14:56:33 2026. 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-1704971/385216/Gau-298696.chk" ------------------------------------- C9H10ONBr 4-bromo-2-methylacetanilide ------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0000685586,0.000000001,-0.0001605736 C,0,0.0001084446,0.0000000005,1.5083494299 C,0,1.2012721525,0.0000000001,2.2466334324 C,0,1.1611355759,-0.0000000003,3.6433011051 C,0,-0.0572770436,-0.0000000003,4.311445525 C,0,-1.2342615785,0.0000000002,3.5840403894 C,0,-1.2091671398,0.0000000006,2.1976303998 H,0,-2.1370771805,0.0000000009,1.6405983453 Br,0,-2.922840436,0.0000000002,4.4957901299 H,0,-0.0765958875,-0.0000000006,5.3927666065 H,0,2.0856672519,-0.0000000006,4.1978433925 N,0,2.4128449277,0.0000000001,1.5243986708 C,0,3.7095231266,-0.0000000003,1.9900898209 C,0,4.7698881223,-0.0000000002,0.9034993079 H,0,5.4015757902,-0.8794396498,1.0368741357 H,0,4.3699202271,0.0000000002,-0.1116600686 H,0,5.4015757906,0.8794396492,1.0368741362 O,0,4.0116119206,-0.0000000007,3.1684413691 H,0,2.3163373925,0.0000000004,0.5229433064 H,0,-1.0196208891,0.0000000013,-0.3838392452 H,0,0.4991790048,0.884653056,-0.4105503987 H,0,0.4991790045,-0.884653054,-0.4105503992 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5085 calculate D2E/DX2 analytically ! ! R2 R(1,20) 1.0894 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0956 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0956 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4099 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3919 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3972 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.4105 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3896 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0781 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3836 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0815 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3866 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.919 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0823 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.3778 calculate D2E/DX2 analytically ! ! R17 R(12,19) 1.0061 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5182 calculate D2E/DX2 analytically ! ! R19 R(13,18) 1.2165 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.091 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.0911 calculate D2E/DX2 analytically ! ! R22 R(14,17) 1.091 calculate D2E/DX2 analytically ! ! A1 A(2,1,20) 110.6291 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 111.9956 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 111.9956 calculate D2E/DX2 analytically ! ! A4 A(20,1,21) 107.1313 calculate D2E/DX2 analytically ! ! A5 A(20,1,22) 107.1313 calculate D2E/DX2 analytically ! ! A6 A(21,1,22) 107.7009 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.5833 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 119.6762 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.7405 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 119.9305 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 117.6237 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 122.4458 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.3852 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 119.3096 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.3051 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.5438 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 119.7627 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 120.6935 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.6801 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 119.9161 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.4038 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 120.7199 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.3403 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.9398 calculate D2E/DX2 analytically ! ! A25 A(3,12,13) 129.4449 calculate D2E/DX2 analytically ! ! A26 A(3,12,19) 115.2953 calculate D2E/DX2 analytically ! ! A27 A(13,12,19) 115.2598 calculate D2E/DX2 analytically ! ! A28 A(12,13,14) 114.5448 calculate D2E/DX2 analytically ! ! A29 A(12,13,18) 124.1343 calculate D2E/DX2 analytically ! ! A30 A(14,13,18) 121.3209 calculate D2E/DX2 analytically ! ! A31 A(13,14,15) 108.4753 calculate D2E/DX2 analytically ! ! A32 A(13,14,16) 114.1956 calculate D2E/DX2 analytically ! ! A33 A(13,14,17) 108.4753 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 109.0256 calculate D2E/DX2 analytically ! ! A35 A(15,14,17) 107.4337 calculate D2E/DX2 analytically ! ! A36 A(16,14,17) 109.0256 calculate D2E/DX2 analytically ! ! D1 D(20,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(20,1,2,7) 0.0 calculate D2E/DX2 analytically ! ! D3 D(21,1,2,3) -60.5597 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,7) 119.4403 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,3) 60.5597 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,7) -119.4403 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,12) 0.0 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,12) 180.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) 180.0 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) 0.0 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) 0.0 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) 180.0 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,11) 180.0 calculate D2E/DX2 analytically ! ! D17 D(12,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D18 D(12,3,4,11) 0.0 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,13) 180.0 calculate D2E/DX2 analytically ! ! D20 D(2,3,12,19) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,3,12,13) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,3,12,19) 180.0 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,10) 180.0 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,10) 0.0 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,9) 180.0 calculate D2E/DX2 analytically ! ! D29 D(10,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D30 D(10,5,6,9) 0.0 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,2) 0.0 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D33 D(9,6,7,2) 180.0 calculate D2E/DX2 analytically ! ! D34 D(9,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D35 D(3,12,13,14) 180.0 calculate D2E/DX2 analytically ! ! D36 D(3,12,13,18) 0.0 calculate D2E/DX2 analytically ! ! D37 D(19,12,13,14) 0.0 calculate D2E/DX2 analytically ! ! D38 D(19,12,13,18) 180.0 calculate D2E/DX2 analytically ! ! D39 D(12,13,14,15) -121.7985 calculate D2E/DX2 analytically ! ! D40 D(12,13,14,16) 0.0 calculate D2E/DX2 analytically ! ! D41 D(12,13,14,17) 121.7985 calculate D2E/DX2 analytically ! ! D42 D(18,13,14,15) 58.2015 calculate D2E/DX2 analytically ! ! D43 D(18,13,14,16) 180.0 calculate D2E/DX2 analytically ! ! D44 D(18,13,14,17) -58.2015 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 -0.000069 0.000000 -0.000161 2 6 0 0.000108 0.000000 1.508349 3 6 0 1.201272 0.000000 2.246633 4 6 0 1.161136 -0.000000 3.643301 5 6 0 -0.057277 -0.000000 4.311446 6 6 0 -1.234262 0.000000 3.584040 7 6 0 -1.209167 0.000000 2.197630 8 1 0 -2.137077 0.000000 1.640598 9 35 0 -2.922840 0.000000 4.495790 10 1 0 -0.076596 -0.000000 5.392767 11 1 0 2.085667 -0.000000 4.197843 12 7 0 2.412845 0.000000 1.524399 13 6 0 3.709523 -0.000000 1.990090 14 6 0 4.769888 -0.000000 0.903499 15 1 0 5.401576 -0.879440 1.036874 16 1 0 4.369920 0.000000 -0.111660 17 1 0 5.401576 0.879440 1.036874 18 8 0 4.011612 -0.000000 3.168441 19 1 0 2.316337 0.000000 0.522943 20 1 0 -1.019621 0.000000 -0.383839 21 1 0 0.499179 0.884653 -0.410550 22 1 0 0.499179 -0.884653 -0.410550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508510 0.000000 3 C 2.547804 1.409914 0.000000 4 C 3.824030 2.430227 1.397244 0.000000 5 C 4.311986 2.803683 2.418139 1.389585 0.000000 6 C 3.790743 2.414987 2.778576 2.396130 1.383622 7 C 2.508427 1.391925 2.410937 2.776382 2.407294 8 H 2.694234 2.141273 3.392912 3.858630 3.385113 9 Br 5.362478 4.179525 4.697554 4.172002 2.871487 10 H 5.393470 3.885174 3.395747 2.143037 1.081494 11 H 4.687593 3.403371 2.142283 1.078089 2.145953 12 N 2.854196 2.412790 1.410508 2.461001 3.724128 13 C 4.209770 3.740566 2.521336 3.037661 4.424644 14 C 4.854801 4.807977 3.813008 4.530961 5.908944 15 H 5.570154 5.492864 4.458641 5.054524 6.426142 16 H 4.371411 4.660438 3.949921 4.939234 6.258110 17 H 5.570154 5.492864 4.458641 5.054524 6.426142 18 O 5.112105 4.341436 2.957658 2.889759 4.226383 19 H 2.374737 2.517130 2.052919 3.327330 4.470659 20 H 1.089356 2.149471 3.442637 4.579690 4.792891 21 H 1.095572 2.171142 2.887243 4.201727 4.836269 22 H 1.095572 2.171142 2.887243 4.201727 4.836269 6 7 8 9 10 6 C 0.000000 7 C 1.386637 0.000000 8 H 2.142905 1.082267 0.000000 9 Br 1.919007 2.866743 2.961342 0.000000 10 H 2.147482 3.389928 4.280695 2.984238 0.000000 11 H 3.376193 3.854450 4.936707 5.017362 2.470470 12 N 4.188497 3.684048 4.551406 6.107267 4.600172 13 C 5.194390 4.923067 5.857037 7.089907 5.090472 14 C 6.575341 6.117506 6.946185 8.490149 6.606204 15 H 7.162109 6.769246 7.613750 9.057230 7.053905 16 H 6.713051 6.038132 6.738800 8.626294 7.076031 17 H 7.162109 6.769246 7.613750 9.057230 7.053905 18 O 5.262310 5.310274 6.335667 7.060346 4.654145 19 H 4.687971 3.903045 4.591520 6.575142 5.425985 20 H 3.973681 2.588419 2.312370 5.237655 5.853074 21 H 4.443443 3.240936 3.455383 6.046900 5.898527 22 H 4.443443 3.240936 3.455383 6.046900 5.898527 11 12 13 14 15 11 H 0.000000 12 N 2.693390 0.000000 13 C 2.740636 1.377767 0.000000 14 C 4.249441 2.437451 1.518240 0.000000 15 H 4.664803 3.153348 2.131918 1.090978 0.000000 16 H 4.877462 2.550849 2.203061 1.091111 1.776755 17 H 4.664803 3.153348 2.131918 1.090978 1.758879 18 O 2.183788 2.293236 1.216458 2.388503 2.692395 19 H 3.682132 1.006095 2.023236 2.482888 3.249036 20 H 5.534856 3.927237 5.291535 5.930907 6.635029 21 H 4.953468 2.861600 4.105118 4.555030 5.407454 22 H 4.953468 2.861600 4.105118 4.555030 5.111610 16 17 18 19 20 16 H 0.000000 17 H 1.776755 0.000000 18 O 3.299614 2.692395 0.000000 19 H 2.149401 3.249036 3.142072 0.000000 20 H 5.396409 6.635029 6.158896 3.457003 0.000000 21 H 3.981782 5.111610 5.092050 2.226227 1.757862 22 H 3.981782 5.407454 5.092050 2.226227 1.757862 21 22 21 H 0.000000 22 H 1.769306 0.000000 Stoichiometry C9H10BrNO Framework group CS[SG(C9H6BrNO),X(H4)] Deg. of freedom 39 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.545819 1.350140 0.000000 2 6 0 -1.244549 0.587054 0.000000 3 6 0 -0.000000 1.249591 0.000000 4 6 0 1.184402 0.508320 -0.000000 5 6 0 1.144254 -0.880685 -0.000000 6 6 0 -0.078678 -1.527870 -0.000000 7 6 0 -1.261842 -0.804763 0.000000 8 1 0 -2.211797 -1.323308 0.000000 9 35 0 -0.146584 -3.445675 -0.000000 10 1 0 2.067184 -1.444449 -0.000000 11 1 0 2.130499 1.025210 -0.000000 12 7 0 -0.009969 2.660064 0.000000 13 6 0 1.047778 3.542907 0.000000 14 6 0 0.647026 5.007301 0.000000 15 1 0 1.081676 5.484688 -0.879440 16 1 0 -0.430975 5.175930 0.000000 17 1 0 1.081676 5.484688 0.879440 18 8 0 2.217020 3.207284 -0.000000 19 1 0 -0.922613 3.083512 0.000000 20 1 0 -3.392612 0.664840 0.000000 21 1 0 -2.647208 1.988410 0.884653 22 1 0 -2.647208 1.988410 -0.884653 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8781470 0.2702561 0.2369544 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 314 symmetry adapted cartesian basis functions of A' symmetry. There are 122 symmetry adapted cartesian basis functions of A" symmetry. There are 288 symmetry adapted basis functions of A' symmetry. There are 122 symmetry adapted basis functions of A" symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 907.4971551635 Hartrees. NAtoms= 22 NActive= 22 NUniq= 20 SFac= 1.21D+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= 410 RedAO= T EigKep= 2.26D-06 NBF= 288 122 NBsUse= 408 1.00D-06 EigRej= 9.05D-07 NBFU= 286 122 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385216/Gau-298696.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess 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") (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") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') 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) = -3053.26828646 A.U. after 1 cycles NFock= 1 Conv=0.81D-08 -V/T= 2.0016 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 408 NBasis= 410 NAE= 57 NBE= 57 NFC= 0 NFV= 0 NROrb= 408 NOA= 57 NOB= 57 NVA= 351 NVB= 351 **** Warning!!: The largest alpha MO coefficient is 0.14486021D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5373331944. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 63. 63 vectors produced by pass 0 Test12= 3.18D-14 1.59D-09 XBig12= 2.30D+02 9.91D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 3.18D-14 1.59D-09 XBig12= 5.18D+01 1.77D+00. 63 vectors produced by pass 2 Test12= 3.18D-14 1.59D-09 XBig12= 7.70D-01 1.23D-01. 63 vectors produced by pass 3 Test12= 3.18D-14 1.59D-09 XBig12= 9.53D-03 1.22D-02. 63 vectors produced by pass 4 Test12= 3.18D-14 1.59D-09 XBig12= 4.49D-05 6.34D-04. 60 vectors produced by pass 5 Test12= 3.18D-14 1.59D-09 XBig12= 9.85D-08 4.14D-05. 26 vectors produced by pass 6 Test12= 3.18D-14 1.59D-09 XBig12= 1.54D-10 1.25D-06. 3 vectors produced by pass 7 Test12= 3.18D-14 1.59D-09 XBig12= 2.18D-13 3.87D-08. InvSVY: IOpt=1 It= 1 EMax= 3.39D-15 Solved reduced A of dimension 404 with 63 vectors. Isotropic polarizability for W= 0.000000 146.99 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") (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") (A') (A') (A") (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 -- -482.81664 -62.47084 -56.29068 -56.28678 -56.28671 Alpha occ. eigenvalues -- -19.10445 -14.37010 -10.29286 -10.23431 -10.23067 Alpha occ. eigenvalues -- -10.20397 -10.19409 -10.19080 -10.18989 -10.18753 Alpha occ. eigenvalues -- -10.18146 -8.68928 -6.52030 -6.50782 -6.50764 Alpha occ. eigenvalues -- -2.63068 -2.62700 -2.62693 -2.61695 -2.61693 Alpha occ. eigenvalues -- -1.05907 -0.96239 -0.88152 -0.81698 -0.78997 Alpha occ. eigenvalues -- -0.76563 -0.72919 -0.71079 -0.64839 -0.61011 Alpha occ. eigenvalues -- -0.58670 -0.55668 -0.50312 -0.48286 -0.47286 Alpha occ. eigenvalues -- -0.47264 -0.45165 -0.45052 -0.43327 -0.42623 Alpha occ. eigenvalues -- -0.41879 -0.41383 -0.40635 -0.38149 -0.36962 Alpha occ. eigenvalues -- -0.36864 -0.33880 -0.29515 -0.29252 -0.27228 Alpha occ. eigenvalues -- -0.26809 -0.23090 Alpha virt. eigenvalues -- -0.03713 -0.02805 -0.01965 -0.01470 0.00477 Alpha virt. eigenvalues -- 0.01367 0.01629 0.02798 0.03342 0.03394 Alpha virt. eigenvalues -- 0.04011 0.04844 0.04928 0.05865 0.06073 Alpha virt. eigenvalues -- 0.06507 0.07516 0.07657 0.07719 0.08715 Alpha virt. eigenvalues -- 0.09501 0.10012 0.11091 0.11405 0.11849 Alpha virt. eigenvalues -- 0.12098 0.12565 0.13238 0.14180 0.14599 Alpha virt. eigenvalues -- 0.15311 0.15712 0.15946 0.16615 0.16917 Alpha virt. eigenvalues -- 0.17257 0.17489 0.18401 0.18768 0.19167 Alpha virt. eigenvalues -- 0.19716 0.19770 0.20810 0.21251 0.21689 Alpha virt. eigenvalues -- 0.22373 0.23414 0.23566 0.24006 0.24601 Alpha virt. eigenvalues -- 0.25093 0.25496 0.25856 0.26563 0.27789 Alpha virt. eigenvalues -- 0.27961 0.28067 0.29015 0.29388 0.29989 Alpha virt. eigenvalues -- 0.30029 0.31896 0.32564 0.34035 0.34195 Alpha virt. eigenvalues -- 0.34395 0.35668 0.35952 0.36529 0.38553 Alpha virt. eigenvalues -- 0.39614 0.41255 0.41990 0.42353 0.44016 Alpha virt. eigenvalues -- 0.44038 0.45574 0.46372 0.46718 0.47639 Alpha virt. eigenvalues -- 0.49186 0.49862 0.50936 0.51272 0.52205 Alpha virt. eigenvalues -- 0.52887 0.53384 0.53774 0.55182 0.56677 Alpha virt. eigenvalues -- 0.56953 0.57815 0.58285 0.59070 0.60301 Alpha virt. eigenvalues -- 0.61024 0.61321 0.61436 0.61865 0.62931 Alpha virt. eigenvalues -- 0.63704 0.64464 0.65516 0.66419 0.66914 Alpha virt. eigenvalues -- 0.68471 0.68934 0.69585 0.69589 0.70608 Alpha virt. eigenvalues -- 0.71063 0.72918 0.73340 0.74103 0.76326 Alpha virt. eigenvalues -- 0.77163 0.77621 0.78806 0.79974 0.80687 Alpha virt. eigenvalues -- 0.81391 0.82770 0.84147 0.84185 0.85564 Alpha virt. eigenvalues -- 0.86636 0.86734 0.87372 0.89909 0.89924 Alpha virt. eigenvalues -- 0.92595 0.93011 0.94392 0.94985 0.98260 Alpha virt. eigenvalues -- 1.02183 1.02814 1.02901 1.04415 1.06872 Alpha virt. eigenvalues -- 1.07318 1.09970 1.10180 1.11753 1.14234 Alpha virt. eigenvalues -- 1.14360 1.15500 1.15680 1.17186 1.18254 Alpha virt. eigenvalues -- 1.18790 1.21985 1.23545 1.24827 1.25715 Alpha virt. eigenvalues -- 1.27619 1.28776 1.29372 1.29912 1.30555 Alpha virt. eigenvalues -- 1.31550 1.32852 1.33659 1.35906 1.37357 Alpha virt. eigenvalues -- 1.38709 1.42502 1.43455 1.43863 1.44883 Alpha virt. eigenvalues -- 1.47984 1.51164 1.53217 1.54590 1.56284 Alpha virt. eigenvalues -- 1.59112 1.61529 1.62691 1.63901 1.69662 Alpha virt. eigenvalues -- 1.70397 1.73349 1.73578 1.75689 1.75814 Alpha virt. eigenvalues -- 1.77546 1.79601 1.80484 1.82702 1.83842 Alpha virt. eigenvalues -- 1.85125 1.85804 1.89177 1.90343 1.91387 Alpha virt. eigenvalues -- 1.94854 1.95601 1.98896 2.00551 2.01189 Alpha virt. eigenvalues -- 2.01797 2.07738 2.08114 2.13768 2.16645 Alpha virt. eigenvalues -- 2.16899 2.18560 2.21102 2.24504 2.25714 Alpha virt. eigenvalues -- 2.28095 2.29523 2.31050 2.31983 2.33370 Alpha virt. eigenvalues -- 2.33709 2.33864 2.37163 2.39882 2.42986 Alpha virt. eigenvalues -- 2.48168 2.52505 2.55226 2.60536 2.61674 Alpha virt. eigenvalues -- 2.63639 2.64710 2.64854 2.65848 2.68373 Alpha virt. eigenvalues -- 2.73890 2.76273 2.77919 2.80751 2.80806 Alpha virt. eigenvalues -- 2.81289 2.84374 2.84897 2.87141 2.89952 Alpha virt. eigenvalues -- 2.90544 2.91852 2.96950 3.00472 3.05822 Alpha virt. eigenvalues -- 3.09085 3.10150 3.12629 3.14601 3.15381 Alpha virt. eigenvalues -- 3.17091 3.18756 3.21833 3.22244 3.22877 Alpha virt. eigenvalues -- 3.26933 3.27173 3.27748 3.29743 3.33786 Alpha virt. eigenvalues -- 3.34218 3.35590 3.36977 3.39237 3.43854 Alpha virt. eigenvalues -- 3.45137 3.45456 3.46316 3.48132 3.48465 Alpha virt. eigenvalues -- 3.50348 3.50934 3.51977 3.53814 3.56567 Alpha virt. eigenvalues -- 3.58210 3.58878 3.59006 3.61665 3.63090 Alpha virt. eigenvalues -- 3.63783 3.65087 3.69145 3.71907 3.72113 Alpha virt. eigenvalues -- 3.75490 3.78463 3.79185 3.84997 3.87779 Alpha virt. eigenvalues -- 3.89377 3.90116 3.92844 3.93804 3.97155 Alpha virt. eigenvalues -- 4.01673 4.04692 4.07061 4.18181 4.18866 Alpha virt. eigenvalues -- 4.19452 4.20390 4.27219 4.35129 4.35677 Alpha virt. eigenvalues -- 4.38903 4.57686 4.58559 4.74367 4.84898 Alpha virt. eigenvalues -- 4.97272 5.05073 5.07459 5.08400 5.12638 Alpha virt. eigenvalues -- 5.28217 5.33488 5.42688 5.57004 5.74074 Alpha virt. eigenvalues -- 6.12558 6.19813 6.24781 6.25008 6.41420 Alpha virt. eigenvalues -- 6.43151 6.82695 6.92069 6.99061 7.06230 Alpha virt. eigenvalues -- 7.24548 7.30332 7.56847 7.69884 7.87754 Alpha virt. eigenvalues -- 23.64685 23.92422 23.96215 24.02151 24.06563 Alpha virt. eigenvalues -- 24.09098 24.12715 24.17435 24.23757 35.70609 Alpha virt. eigenvalues -- 48.12102 50.05084 289.77635 289.90914 290.10759 Alpha virt. eigenvalues -- 1020.96097 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.970405 -0.278944 -0.447940 0.069603 0.147234 -0.211009 2 C -0.278944 5.835235 0.682820 -0.231697 -0.026540 -0.210147 3 C -0.447940 0.682820 8.040345 -0.039476 -1.557271 0.233746 4 C 0.069603 -0.231697 -0.039476 5.727146 -0.071411 -0.230083 5 C 0.147234 -0.026540 -1.557271 -0.071411 8.512688 0.215252 6 C -0.211009 -0.210147 0.233746 -0.230083 0.215252 5.831078 7 C 0.058295 0.188943 -0.441458 0.304126 -1.327477 0.343875 8 H 0.022577 -0.047439 -0.011295 -0.002679 0.014052 -0.042867 9 Br -0.006554 0.023654 0.003960 0.019263 0.115157 -0.140610 10 H 0.000313 0.003007 0.024749 -0.013681 0.413645 -0.084668 11 H 0.001824 0.016560 -0.111931 0.431307 -0.012896 0.012582 12 N 0.041446 -0.114577 -0.096302 0.013892 0.071833 -0.034742 13 C -0.010729 -0.044154 -0.011433 -0.066086 -0.058671 0.001139 14 C -0.001896 0.011845 -0.275590 0.068030 0.021185 -0.003891 15 H -0.001101 0.001430 -0.006855 -0.000475 -0.000340 0.000124 16 H 0.006276 -0.011698 0.034082 -0.000499 0.001218 -0.000378 17 H -0.001101 0.001430 -0.006855 -0.000475 -0.000340 0.000124 18 O -0.001530 0.020384 -0.303145 0.107898 0.068857 0.002827 19 H -0.023114 0.024545 -0.077487 0.011091 -0.004499 0.005754 20 H 0.404664 -0.070733 0.008028 -0.004507 0.000651 0.025981 21 H 0.407931 -0.048424 -0.005776 0.004898 0.003048 -0.003428 22 H 0.407931 -0.048424 -0.005776 0.004898 0.003048 -0.003428 7 8 9 10 11 12 1 C 0.058295 0.022577 -0.006554 0.000313 0.001824 0.041446 2 C 0.188943 -0.047439 0.023654 0.003007 0.016560 -0.114577 3 C -0.441458 -0.011295 0.003960 0.024749 -0.111931 -0.096302 4 C 0.304126 -0.002679 0.019263 -0.013681 0.431307 0.013892 5 C -1.327477 0.014052 0.115157 0.413645 -0.012896 0.071833 6 C 0.343875 -0.042867 -0.140610 -0.084668 0.012582 -0.034742 7 C 6.619430 0.399445 0.106374 -0.006885 0.013158 0.041183 8 H 0.399445 0.563793 -0.004318 -0.000063 0.000040 -0.000929 9 Br 0.106374 -0.004318 34.954399 -0.005980 -0.000346 -0.000730 10 H -0.006885 -0.000063 -0.005980 0.558834 -0.005035 -0.000784 11 H 0.013158 0.000040 -0.000346 -0.005035 0.502894 -0.005878 12 N 0.041183 -0.000929 -0.000730 -0.000784 -0.005878 6.719858 13 C 0.029584 -0.000682 -0.000293 0.001184 0.002339 0.394518 14 C 0.029479 -0.000087 -0.000086 0.000094 0.002136 -0.063574 15 H -0.000023 0.000000 0.000000 0.000000 -0.000002 0.001198 16 H -0.001589 0.000000 -0.000003 -0.000000 0.000028 -0.005353 17 H -0.000023 0.000000 0.000000 0.000000 -0.000002 0.001198 18 O 0.009451 -0.000005 0.000088 0.000089 -0.004661 0.011512 19 H 0.009029 -0.000101 -0.000046 0.000022 -0.000150 0.365156 20 H 0.004559 0.005844 0.000287 -0.000001 0.000021 0.000365 21 H -0.004839 0.000126 -0.000022 -0.000004 -0.000005 0.000639 22 H -0.004839 0.000126 -0.000022 -0.000004 -0.000005 0.000639 13 14 15 16 17 18 1 C -0.010729 -0.001896 -0.001101 0.006276 -0.001101 -0.001530 2 C -0.044154 0.011845 0.001430 -0.011698 0.001430 0.020384 3 C -0.011433 -0.275590 -0.006855 0.034082 -0.006855 -0.303145 4 C -0.066086 0.068030 -0.000475 -0.000499 -0.000475 0.107898 5 C -0.058671 0.021185 -0.000340 0.001218 -0.000340 0.068857 6 C 0.001139 -0.003891 0.000124 -0.000378 0.000124 0.002827 7 C 0.029584 0.029479 -0.000023 -0.001589 -0.000023 0.009451 8 H -0.000682 -0.000087 0.000000 0.000000 0.000000 -0.000005 9 Br -0.000293 -0.000086 0.000000 -0.000003 0.000000 0.000088 10 H 0.001184 0.000094 0.000000 -0.000000 0.000000 0.000089 11 H 0.002339 0.002136 -0.000002 0.000028 -0.000002 -0.004661 12 N 0.394518 -0.063574 0.001198 -0.005353 0.001198 0.011512 13 C 5.070139 -0.256712 -0.033021 -0.045985 -0.033021 0.424757 14 C -0.256712 5.871331 0.414179 0.374641 0.414179 -0.015143 15 H -0.033021 0.414179 0.525715 -0.027599 -0.024325 0.000021 16 H -0.045985 0.374641 -0.027599 0.582221 -0.027599 0.006152 17 H -0.033021 0.414179 -0.024325 -0.027599 0.525715 0.000021 18 O 0.424757 -0.015143 0.000021 0.006152 0.000021 8.140201 19 H -0.037894 0.041910 -0.000779 0.007308 -0.000779 0.005263 20 H -0.000006 0.000810 0.000000 -0.000013 0.000000 0.000009 21 H 0.002486 -0.001100 0.000017 0.000032 -0.000034 -0.000063 22 H 0.002486 -0.001100 -0.000034 0.000032 0.000017 -0.000063 19 20 21 22 1 C -0.023114 0.404664 0.407931 0.407931 2 C 0.024545 -0.070733 -0.048424 -0.048424 3 C -0.077487 0.008028 -0.005776 -0.005776 4 C 0.011091 -0.004507 0.004898 0.004898 5 C -0.004499 0.000651 0.003048 0.003048 6 C 0.005754 0.025981 -0.003428 -0.003428 7 C 0.009029 0.004559 -0.004839 -0.004839 8 H -0.000101 0.005844 0.000126 0.000126 9 Br -0.000046 0.000287 -0.000022 -0.000022 10 H 0.000022 -0.000001 -0.000004 -0.000004 11 H -0.000150 0.000021 -0.000005 -0.000005 12 N 0.365156 0.000365 0.000639 0.000639 13 C -0.037894 -0.000006 0.002486 0.002486 14 C 0.041910 0.000810 -0.001100 -0.001100 15 H -0.000779 0.000000 0.000017 -0.000034 16 H 0.007308 -0.000013 0.000032 0.000032 17 H -0.000779 0.000000 -0.000034 0.000017 18 O 0.005263 0.000009 -0.000063 -0.000063 19 H 0.464788 -0.000309 0.001406 0.001406 20 H -0.000309 0.533713 -0.020842 -0.020842 21 H 0.001406 -0.020842 0.573978 -0.047844 22 H 0.001406 -0.020842 -0.047844 0.573978 Mulliken charges: 1 1 C -0.554580 2 C 0.322928 3 C 0.370858 4 C -0.101082 5 C -0.528422 6 C 0.292767 7 C -0.369797 8 H 0.104461 9 Br -0.064172 10 H 0.115167 11 H 0.158023 12 N -0.340569 13 C 0.670057 14 C -0.630640 15 H 0.151871 16 H 0.108727 17 H 0.151871 18 O -0.472917 19 H 0.207480 20 H 0.132321 21 H 0.137823 22 H 0.137823 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.146612 2 C 0.322928 3 C 0.370858 4 C 0.056942 5 C -0.413256 6 C 0.292767 7 C -0.265336 9 Br -0.064172 12 N -0.133089 13 C 0.670057 14 C -0.218170 18 O -0.472917 APT charges: 1 1 C 0.067032 2 C -0.018293 3 C 0.422305 4 C -0.113687 5 C -0.108550 6 C 0.334616 7 C -0.125620 8 H 0.052762 9 Br -0.282965 10 H 0.061103 11 H 0.114670 12 N -0.933091 13 C 1.208726 14 C -0.075923 15 H 0.019199 16 H -0.010080 17 H 0.019199 18 O -0.780746 19 H 0.177931 20 H 0.011401 21 H -0.019995 22 H -0.019995 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.038443 2 C -0.018293 3 C 0.422305 4 C 0.000984 5 C -0.047447 6 C 0.334616 7 C -0.072858 9 Br -0.282965 12 N -0.755161 13 C 1.208726 14 C -0.047604 18 O -0.780746 Electronic spatial extent (au): = 4106.7058 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7089 Y= 3.0821 Z= 0.0000 Tot= 4.8224 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.0069 YY= -77.1798 ZZ= -86.4696 XY= -11.1766 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1214 YY= 5.7056 ZZ= -3.5841 XY= -11.1766 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.5920 YYY= -18.6805 ZZZ= 0.0000 XYY= -26.2207 XXY= -54.5477 XXZ= -0.0000 XZZ= 1.0807 YZZ= -25.0551 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -895.9690 YYYY= -3505.6096 ZZZZ= -111.6052 XXXY= -274.7313 XXXZ= 0.0000 YYYX= -247.3946 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -862.6966 XXZZ= -168.6763 YYZZ= -659.0960 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -60.6836 N-N= 9.074971551635D+02 E-N=-9.083314205755D+03 KE= 3.048455893571D+03 Symmetry A' KE= 2.654438613666D+03 Symmetry A" KE= 3.940172799047D+02 Exact polarizability: 141.899 8.515 214.915 0.000 0.000 84.160 Approx polarizability: 236.854 8.932 287.247 0.000 0.000 135.974 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.4701 -3.2426 -1.4932 -0.0101 -0.0100 -0.0097 Low frequencies --- 32.7211 35.9089 59.5838 Diagonal vibrational polarizability: 6.2228251 24.5144337 217.2314504 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 -- 32.7092 35.9086 59.5827 Red. masses -- 5.3422 1.3628 2.2685 Frc consts -- 0.0034 0.0010 0.0047 IR Inten -- 6.4226 1.9170 0.8112 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.14 -0.00 0.00 -0.02 -0.00 -0.00 -0.06 2 6 -0.00 0.00 0.01 -0.00 0.00 -0.02 0.00 -0.00 -0.07 3 6 -0.00 -0.00 -0.13 -0.00 0.00 -0.03 0.00 0.00 -0.08 4 6 -0.00 -0.00 -0.23 -0.00 0.00 -0.04 0.00 0.00 -0.13 5 6 -0.00 -0.00 -0.19 -0.00 0.00 -0.03 0.00 0.00 -0.11 6 6 -0.00 -0.00 -0.05 -0.00 0.00 -0.01 0.00 0.00 -0.06 7 6 -0.00 0.00 0.05 -0.00 0.00 -0.01 0.00 -0.00 -0.06 8 1 -0.00 0.00 0.16 -0.00 -0.00 0.01 0.00 -0.00 -0.03 9 35 0.00 -0.00 0.03 0.00 -0.00 0.02 -0.00 0.00 0.05 10 1 -0.00 -0.00 -0.26 -0.00 0.00 -0.04 0.00 0.00 -0.13 11 1 -0.00 -0.00 -0.32 -0.00 0.00 -0.06 0.00 0.00 -0.15 12 7 -0.00 -0.00 -0.19 -0.00 0.00 -0.03 -0.00 0.00 -0.01 13 6 -0.00 -0.00 0.06 -0.00 -0.00 -0.01 0.00 -0.00 0.05 14 6 -0.00 -0.00 -0.10 0.00 0.00 0.13 0.00 -0.00 0.20 15 1 0.18 -0.05 -0.03 0.42 0.20 0.45 -0.42 -0.02 -0.02 16 1 -0.00 0.00 -0.33 0.00 0.00 -0.34 0.00 -0.00 0.70 17 1 -0.18 0.05 -0.03 -0.42 -0.20 0.45 0.42 0.02 -0.02 18 8 -0.00 0.00 0.39 -0.00 -0.00 -0.07 0.00 -0.00 -0.03 19 1 -0.00 -0.00 -0.39 -0.00 0.00 0.01 -0.00 0.00 0.08 20 1 0.00 0.00 0.29 -0.00 0.00 -0.01 -0.00 -0.00 -0.10 21 1 0.12 0.06 0.11 0.00 0.00 -0.02 -0.01 -0.03 -0.04 22 1 -0.12 -0.06 0.11 -0.00 -0.00 -0.02 0.01 0.03 -0.04 4 5 6 A' A" A" Frequencies -- 123.8178 145.3422 184.6918 Red. masses -- 6.3069 3.7480 1.8844 Frc consts -- 0.0570 0.0466 0.0379 IR Inten -- 3.3948 0.0092 1.3016 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.01 -0.00 -0.00 -0.00 0.02 0.00 0.00 0.15 2 6 0.16 -0.02 -0.00 -0.00 -0.00 -0.05 0.00 0.00 -0.07 3 6 0.16 -0.03 0.00 -0.00 0.00 0.08 0.00 0.00 -0.06 4 6 0.16 -0.05 -0.00 -0.00 0.00 -0.03 -0.00 -0.00 0.05 5 6 0.13 -0.06 -0.00 0.00 0.00 -0.17 -0.00 -0.00 0.11 6 6 0.11 -0.04 -0.00 0.00 0.00 -0.19 -0.00 -0.00 -0.02 7 6 0.13 -0.01 0.00 0.00 -0.00 -0.19 -0.00 0.00 -0.12 8 1 0.12 0.01 0.00 0.00 -0.00 -0.24 -0.00 0.00 -0.17 9 35 -0.11 -0.04 0.00 0.00 0.00 0.05 0.00 -0.00 0.00 10 1 0.12 -0.08 -0.00 0.00 0.00 -0.21 -0.00 -0.00 0.23 11 1 0.17 -0.05 -0.00 -0.00 0.00 0.02 0.00 -0.00 0.11 12 7 0.08 -0.04 0.00 -0.00 0.00 0.29 0.00 0.00 -0.11 13 6 -0.04 0.11 0.00 0.00 -0.00 0.06 0.00 0.00 -0.03 14 6 -0.30 0.04 0.00 0.00 -0.00 -0.14 0.00 0.00 0.03 15 1 -0.39 0.13 -0.00 0.20 -0.09 -0.09 -0.04 0.03 0.03 16 1 -0.33 -0.15 -0.00 0.00 -0.00 -0.40 0.00 0.00 0.08 17 1 -0.39 0.13 0.00 -0.20 0.09 -0.09 0.04 -0.03 0.03 18 8 0.00 0.28 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 19 1 0.04 -0.13 -0.00 0.00 0.00 0.28 0.00 0.00 -0.13 20 1 0.16 -0.00 -0.00 -0.00 -0.00 -0.29 0.00 0.00 -0.22 21 1 0.17 -0.01 0.00 -0.10 -0.27 0.20 -0.04 -0.41 0.45 22 1 0.17 -0.01 -0.00 0.10 0.27 0.20 0.04 0.41 0.45 7 8 9 A" A' A' Frequencies -- 197.5042 211.8346 240.7956 Red. masses -- 1.4435 4.9381 6.2036 Frc consts -- 0.0332 0.1306 0.2119 IR Inten -- 0.4389 0.4858 1.5043 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.08 0.30 -0.00 0.11 0.13 0.00 2 6 -0.00 0.00 -0.05 -0.04 0.08 0.00 0.01 -0.03 -0.00 3 6 0.00 0.00 -0.01 0.00 -0.00 0.00 0.05 -0.13 -0.00 4 6 -0.00 -0.00 0.05 -0.05 -0.08 -0.00 0.06 -0.09 0.00 5 6 -0.00 -0.00 0.03 -0.17 -0.07 -0.00 0.01 -0.07 0.00 6 6 -0.00 -0.00 -0.08 -0.20 -0.02 0.00 -0.03 0.03 -0.00 7 6 -0.00 0.00 -0.14 -0.17 0.06 0.00 -0.05 -0.00 -0.00 8 1 -0.00 0.00 -0.17 -0.22 0.14 0.00 -0.04 -0.02 -0.00 9 35 0.00 -0.00 0.01 0.07 -0.09 -0.00 0.02 0.16 0.00 10 1 -0.00 -0.00 0.11 -0.21 -0.14 -0.00 -0.04 -0.14 0.00 11 1 0.00 -0.00 0.13 -0.01 -0.15 -0.00 0.05 -0.08 0.00 12 7 0.00 0.00 0.01 0.07 -0.00 0.00 0.01 -0.18 -0.00 13 6 0.00 0.00 -0.00 0.04 0.04 0.00 -0.03 -0.19 -0.00 14 6 -0.00 0.00 0.01 -0.09 0.02 0.00 -0.20 -0.25 0.00 15 1 -0.01 0.01 0.01 -0.14 0.06 -0.00 -0.29 -0.17 -0.00 16 1 -0.00 0.00 0.02 -0.11 -0.08 0.00 -0.23 -0.42 0.00 17 1 0.01 -0.01 0.01 -0.14 0.06 0.00 -0.29 -0.17 0.00 18 8 0.00 0.00 -0.01 0.06 0.12 -0.00 -0.02 -0.16 -0.00 19 1 0.00 0.00 -0.05 0.07 0.01 0.00 0.01 -0.20 -0.00 20 1 -0.00 0.00 0.66 -0.05 0.47 -0.00 0.02 0.24 0.00 21 1 0.30 0.35 -0.14 0.20 0.32 0.00 0.19 0.14 0.00 22 1 -0.30 -0.35 -0.14 0.20 0.32 -0.00 0.19 0.14 -0.00 10 11 12 A' A" A' Frequencies -- 295.6583 347.9784 392.0421 Red. masses -- 5.1688 5.6400 4.2855 Frc consts -- 0.2662 0.4024 0.3881 IR Inten -- 5.9966 0.0004 8.4448 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 -0.21 0.00 -0.00 -0.00 0.02 0.09 -0.10 -0.00 2 6 -0.09 -0.02 0.00 -0.00 0.00 -0.22 0.07 -0.09 -0.00 3 6 -0.04 -0.05 -0.00 -0.00 0.00 -0.24 0.08 -0.09 0.00 4 6 -0.07 -0.07 -0.00 -0.00 0.00 -0.29 0.04 -0.18 -0.00 5 6 -0.07 -0.05 0.00 0.00 0.00 0.21 -0.09 -0.18 -0.00 6 6 -0.08 -0.01 -0.00 -0.00 0.00 0.32 -0.12 -0.09 0.00 7 6 -0.08 -0.02 -0.00 0.00 0.00 -0.01 -0.08 -0.07 0.00 8 1 -0.07 -0.03 -0.00 0.00 0.00 -0.04 -0.12 0.00 0.00 9 35 0.01 0.06 -0.00 0.00 -0.00 -0.02 0.01 0.07 0.00 10 1 -0.09 -0.08 0.00 -0.00 0.00 0.37 -0.16 -0.28 -0.00 11 1 -0.07 -0.05 -0.00 -0.00 0.00 -0.40 0.10 -0.27 -0.00 12 7 0.18 -0.05 -0.00 -0.00 0.00 0.25 -0.03 -0.03 0.00 13 6 0.18 0.01 0.00 0.00 -0.00 0.10 -0.11 0.09 -0.00 14 6 -0.06 -0.06 0.00 -0.00 0.00 -0.04 0.14 0.18 0.00 15 1 -0.15 0.03 -0.00 0.08 -0.13 -0.07 0.30 0.05 0.00 16 1 -0.09 -0.25 -0.00 -0.00 -0.00 -0.18 0.19 0.49 0.00 17 1 -0.15 0.03 0.00 -0.08 0.13 -0.07 0.30 0.05 -0.00 18 8 0.24 0.21 0.00 0.00 -0.00 -0.02 -0.12 0.10 -0.00 19 1 0.21 0.03 -0.00 0.00 0.00 0.24 -0.08 -0.14 -0.00 20 1 -0.08 -0.38 0.00 -0.00 -0.00 0.23 0.10 -0.11 -0.00 21 1 -0.34 -0.23 -0.00 0.21 -0.02 0.07 0.08 -0.10 0.00 22 1 -0.34 -0.23 0.00 -0.21 0.02 0.07 0.08 -0.10 -0.00 13 14 15 A" A' A" Frequencies -- 449.9278 458.7832 503.9128 Red. masses -- 3.0365 3.5769 1.2378 Frc consts -- 0.3622 0.4436 0.1852 IR Inten -- 2.7014 3.8725 53.7665 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.03 0.13 -0.00 -0.00 0.00 0.00 2 6 -0.00 -0.00 0.25 -0.13 -0.16 -0.00 -0.00 -0.00 0.01 3 6 -0.00 -0.00 0.15 -0.15 -0.10 -0.00 -0.00 -0.00 -0.02 4 6 -0.00 0.00 -0.20 -0.10 0.03 0.00 0.00 -0.00 0.01 5 6 0.00 0.00 0.13 0.09 0.04 -0.00 0.00 -0.00 0.01 6 6 0.00 -0.00 0.03 0.12 -0.03 0.00 0.00 -0.00 -0.03 7 6 0.00 -0.00 -0.19 0.02 -0.17 0.00 -0.00 -0.00 0.01 8 1 0.00 -0.00 -0.59 0.10 -0.32 0.00 0.00 -0.00 0.03 9 35 -0.00 0.00 0.00 -0.01 0.02 0.00 -0.00 0.00 0.00 10 1 0.00 0.00 0.20 0.15 0.14 -0.00 0.00 -0.00 0.06 11 1 -0.00 0.00 -0.54 -0.18 0.19 0.00 -0.00 0.00 0.04 12 7 -0.00 -0.00 -0.05 -0.03 -0.08 0.00 0.00 -0.00 -0.10 13 6 0.00 -0.00 -0.02 -0.01 -0.03 -0.00 -0.00 -0.00 0.08 14 6 0.00 0.00 0.00 0.10 -0.02 0.00 0.00 0.00 -0.01 15 1 -0.01 0.03 0.01 0.20 -0.10 0.01 0.04 -0.14 -0.06 16 1 0.00 0.00 0.02 0.13 0.17 0.00 0.00 0.00 -0.13 17 1 0.01 -0.03 0.01 0.20 -0.10 -0.01 -0.04 0.14 -0.06 18 8 0.00 0.00 0.01 0.05 0.19 -0.00 0.00 0.00 -0.01 19 1 -0.00 0.00 0.02 0.01 0.00 -0.00 0.00 -0.00 0.95 20 1 -0.00 0.00 -0.11 -0.20 0.42 -0.00 -0.00 0.00 0.03 21 1 -0.19 0.11 -0.11 0.27 0.17 -0.00 -0.02 0.01 -0.00 22 1 0.19 -0.11 -0.11 0.27 0.17 0.00 0.02 -0.01 -0.00 16 17 18 A' A" A' Frequencies -- 540.2840 559.4456 584.2630 Red. masses -- 4.6897 3.3460 4.2975 Frc consts -- 0.8066 0.6170 0.8643 IR Inten -- 1.2508 0.7777 2.9703 Atom AN X Y Z X Y Z X Y Z 1 6 0.30 -0.16 -0.00 -0.00 0.00 0.00 -0.07 0.07 0.00 2 6 0.11 -0.17 -0.00 0.00 0.00 -0.15 -0.08 -0.04 -0.00 3 6 -0.06 0.10 -0.00 0.00 -0.00 0.21 -0.07 -0.00 0.00 4 6 -0.10 0.14 0.00 0.00 -0.00 0.07 -0.12 -0.14 0.00 5 6 -0.19 0.14 -0.00 0.00 0.00 -0.15 0.08 -0.15 -0.00 6 6 -0.08 -0.06 -0.00 -0.00 0.00 0.31 0.09 -0.12 0.00 7 6 -0.08 -0.16 0.00 -0.00 0.00 -0.10 0.09 -0.08 0.00 8 1 -0.12 -0.07 0.00 -0.00 0.00 -0.36 0.14 -0.17 0.00 9 35 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.03 -0.00 10 1 -0.15 0.21 -0.00 -0.00 -0.00 -0.65 0.14 -0.06 -0.00 11 1 -0.06 0.05 0.00 0.00 0.00 -0.17 -0.13 -0.13 0.00 12 7 -0.02 0.11 -0.00 0.00 -0.00 -0.08 0.06 0.10 -0.00 13 6 0.10 0.03 0.00 -0.00 -0.00 -0.06 0.11 0.12 -0.00 14 6 -0.05 0.00 -0.00 0.00 -0.00 0.00 -0.09 0.24 -0.00 15 1 -0.17 0.10 -0.01 -0.03 0.07 0.03 -0.28 0.39 -0.01 16 1 -0.09 -0.23 -0.00 0.00 0.00 0.05 -0.15 -0.09 0.00 17 1 -0.17 0.10 0.01 0.03 -0.07 0.03 -0.28 0.39 0.01 18 8 0.08 -0.06 -0.00 -0.00 0.00 0.02 0.02 -0.20 0.00 19 1 0.02 0.20 0.00 0.00 -0.00 0.24 0.07 0.12 -0.00 20 1 0.19 -0.02 0.00 0.00 -0.00 0.16 -0.18 0.21 0.00 21 1 0.40 -0.14 -0.00 0.19 -0.09 0.09 0.05 0.10 -0.00 22 1 0.40 -0.14 0.00 -0.19 0.09 0.09 0.05 0.10 0.00 19 20 21 A" A' A" Frequencies -- 626.5388 685.8349 729.2565 Red. masses -- 2.3481 6.2521 3.8282 Frc consts -- 0.5431 1.7327 1.1995 IR Inten -- 2.0178 14.9479 0.6524 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.09 0.01 0.00 -0.00 0.00 -0.04 2 6 0.00 0.00 0.01 -0.09 -0.14 0.00 -0.00 -0.00 -0.23 3 6 -0.00 0.00 0.02 0.10 -0.16 -0.00 0.00 -0.00 0.33 4 6 -0.00 -0.00 0.03 0.30 0.16 0.00 0.00 0.00 -0.13 5 6 0.00 -0.00 -0.03 0.04 0.19 -0.00 0.00 0.00 0.16 6 6 0.00 -0.00 0.04 -0.04 0.20 0.00 -0.00 0.00 -0.19 7 6 0.00 0.00 -0.02 -0.27 -0.14 -0.00 -0.00 0.00 0.12 8 1 0.00 0.00 -0.08 -0.20 -0.27 0.00 -0.00 -0.00 0.47 9 35 0.00 0.00 0.00 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 10 1 0.00 -0.00 -0.15 -0.09 -0.03 -0.00 -0.00 -0.00 0.15 11 1 -0.00 -0.00 -0.05 0.25 0.27 -0.00 0.00 0.00 -0.55 12 7 -0.00 0.00 -0.08 0.12 -0.13 -0.00 -0.00 -0.00 -0.05 13 6 -0.00 -0.00 0.30 0.04 0.04 0.00 -0.00 -0.00 0.02 14 6 0.00 -0.00 0.02 -0.04 0.24 0.00 0.00 0.00 0.00 15 1 0.12 -0.43 -0.16 -0.09 0.28 -0.01 0.00 -0.01 -0.01 16 1 0.00 -0.00 -0.23 -0.05 0.16 -0.00 0.00 -0.00 0.00 17 1 -0.12 0.43 -0.16 -0.09 0.28 0.01 -0.00 0.01 -0.01 18 8 -0.00 0.00 -0.12 -0.00 -0.11 -0.00 0.00 0.00 -0.01 19 1 -0.00 0.00 -0.59 0.08 -0.20 -0.00 -0.00 0.00 -0.07 20 1 0.00 -0.00 -0.02 -0.16 0.10 -0.00 -0.00 0.00 0.11 21 1 0.01 -0.01 0.00 -0.04 0.02 -0.00 0.25 -0.14 0.09 22 1 -0.01 0.01 0.00 -0.04 0.02 0.00 -0.25 0.14 0.09 22 23 24 A' A" A' Frequencies -- 816.3512 849.8766 871.2747 Red. masses -- 4.6280 1.3874 5.6493 Frc consts -- 1.8172 0.5904 2.5267 IR Inten -- 4.6207 29.5643 24.4426 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.09 -0.00 -0.00 -0.00 -0.01 0.15 -0.12 -0.00 2 6 0.01 -0.09 0.00 0.00 -0.00 -0.01 -0.09 0.01 0.00 3 6 0.11 0.11 0.00 0.00 0.00 0.09 -0.11 -0.04 -0.00 4 6 0.24 0.02 -0.00 -0.00 0.00 -0.09 0.01 -0.12 0.00 5 6 -0.00 -0.06 -0.00 -0.00 0.00 -0.12 0.28 -0.18 -0.00 6 6 -0.01 -0.13 0.00 0.00 0.00 0.05 -0.03 0.33 0.00 7 6 -0.06 -0.19 0.00 -0.00 -0.00 0.01 -0.20 0.09 0.00 8 1 -0.04 -0.23 -0.00 0.00 -0.00 -0.02 -0.13 -0.02 -0.00 9 35 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 10 1 -0.07 -0.19 -0.00 -0.00 0.00 0.77 0.13 -0.43 0.00 11 1 0.37 -0.20 0.00 -0.00 0.00 0.61 -0.10 0.11 0.00 12 7 -0.15 0.24 0.00 0.00 -0.00 -0.02 -0.19 0.14 -0.00 13 6 0.02 0.06 -0.00 0.00 -0.00 0.01 0.05 0.02 -0.00 14 6 0.05 -0.17 0.00 -0.00 0.00 0.00 0.04 -0.03 -0.00 15 1 -0.06 -0.10 -0.01 0.00 -0.01 -0.00 -0.12 0.08 -0.02 16 1 0.02 -0.39 -0.00 -0.00 0.00 0.00 -0.00 -0.28 0.00 17 1 -0.06 -0.10 0.01 -0.00 0.01 -0.00 -0.12 0.08 0.02 18 8 0.02 0.04 0.00 -0.00 -0.00 -0.01 0.07 0.02 0.00 19 1 -0.15 0.24 -0.00 0.00 -0.00 -0.05 -0.15 0.24 0.00 20 1 -0.26 0.20 0.00 -0.00 -0.00 0.01 0.10 -0.05 0.00 21 1 -0.11 0.10 -0.00 0.03 -0.02 0.01 0.24 -0.11 -0.00 22 1 -0.11 0.10 0.00 -0.03 0.02 0.01 0.24 -0.11 0.00 25 26 27 A" A' A" Frequencies -- 892.9722 962.8426 982.5724 Red. masses -- 1.3541 5.4598 1.3228 Frc consts -- 0.6362 2.9822 0.7524 IR Inten -- 10.4558 14.6250 1.1041 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.03 -0.01 -0.08 -0.00 -0.00 -0.00 0.01 2 6 -0.00 -0.00 0.01 -0.06 -0.03 0.00 -0.00 -0.00 -0.00 3 6 -0.00 0.00 0.02 0.04 0.08 -0.00 0.00 0.00 0.03 4 6 0.00 -0.00 0.01 -0.10 -0.02 0.00 -0.00 -0.00 -0.13 5 6 0.00 -0.00 -0.01 0.07 -0.03 -0.00 0.00 0.00 0.11 6 6 -0.00 0.00 0.06 0.02 0.09 0.00 0.00 0.00 -0.01 7 6 -0.00 -0.00 -0.16 -0.11 -0.05 0.00 -0.00 -0.00 -0.01 8 1 0.00 -0.00 0.95 -0.05 -0.16 -0.00 0.00 -0.00 0.03 9 35 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 1 -0.00 -0.00 0.02 0.10 0.01 0.00 0.00 0.00 -0.62 11 1 0.00 -0.00 -0.04 -0.14 0.05 -0.00 -0.00 0.00 0.76 12 7 -0.00 0.00 -0.00 0.37 0.12 0.00 0.00 0.00 -0.01 13 6 0.00 -0.00 0.00 -0.07 0.21 -0.00 -0.00 0.00 0.01 14 6 -0.00 -0.00 -0.00 0.01 -0.21 0.00 0.00 -0.00 -0.00 15 1 -0.00 0.00 0.00 0.15 -0.32 0.01 -0.00 0.01 0.00 16 1 0.00 0.00 0.00 0.04 -0.09 -0.00 0.00 -0.00 0.01 17 1 0.00 -0.00 0.00 0.15 -0.32 -0.01 0.00 -0.01 0.00 18 8 0.00 0.00 -0.00 -0.23 -0.02 0.00 -0.00 -0.00 -0.00 19 1 -0.00 0.00 0.00 0.36 0.07 0.00 0.00 0.00 -0.01 20 1 -0.00 0.00 -0.09 -0.21 0.18 0.00 -0.00 0.00 -0.02 21 1 -0.13 0.09 -0.05 0.23 -0.01 -0.03 -0.04 0.03 -0.01 22 1 0.13 -0.09 -0.05 0.23 -0.01 0.03 0.04 -0.03 -0.01 28 29 30 A' A' A" Frequencies -- 1012.2730 1016.8573 1051.1575 Red. masses -- 1.5234 1.6500 1.6941 Frc consts -- 0.9197 1.0052 1.1028 IR Inten -- 3.4334 22.1386 5.5454 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.12 0.00 0.02 0.04 -0.00 0.00 0.00 0.00 2 6 0.04 0.02 -0.00 0.02 0.01 -0.00 0.00 0.00 -0.00 3 6 -0.01 -0.02 0.00 -0.01 0.05 0.00 0.00 -0.00 -0.01 4 6 -0.05 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 0.05 0.01 0.00 0.06 -0.03 0.00 0.00 -0.00 -0.00 6 6 0.01 -0.02 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 7 6 -0.08 -0.09 -0.00 -0.06 -0.06 0.00 -0.00 -0.00 0.00 8 1 -0.06 -0.13 0.00 -0.06 -0.07 -0.00 -0.00 0.00 -0.01 9 35 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 10 1 0.12 0.12 -0.00 0.06 -0.02 -0.00 0.00 0.00 0.01 11 1 -0.10 0.08 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 12 7 0.01 -0.01 0.00 0.02 0.07 -0.00 -0.00 -0.00 -0.02 13 6 -0.00 0.04 -0.00 0.00 -0.08 0.00 -0.00 0.00 0.18 14 6 0.06 -0.02 0.00 -0.16 0.01 -0.00 0.00 -0.00 -0.17 15 1 -0.09 0.07 -0.02 0.26 -0.23 0.07 -0.04 0.61 0.17 16 1 0.02 -0.28 -0.00 -0.05 0.73 0.00 0.00 -0.00 0.37 17 1 -0.09 0.07 0.02 0.26 -0.23 -0.07 0.04 -0.61 0.17 18 8 -0.03 0.01 0.00 0.06 -0.03 -0.00 -0.00 0.00 -0.03 19 1 -0.02 -0.08 0.00 0.09 0.21 0.00 -0.00 -0.00 0.01 20 1 0.50 -0.42 -0.00 0.16 -0.14 0.00 0.00 -0.00 -0.00 21 1 -0.42 -0.03 0.05 -0.14 -0.01 0.02 -0.01 0.00 -0.00 22 1 -0.42 -0.03 -0.05 -0.14 -0.01 -0.02 0.01 -0.00 -0.00 31 32 33 A" A' A' Frequencies -- 1061.7233 1108.9895 1145.4782 Red. masses -- 1.5111 2.1181 2.0261 Frc consts -- 1.0036 1.5348 1.5663 IR Inten -- 1.3992 13.5949 10.8405 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.15 0.00 0.04 0.00 -0.07 -0.02 -0.00 2 6 0.00 -0.00 -0.14 0.01 -0.03 -0.00 0.12 -0.02 0.00 3 6 0.00 0.00 0.03 0.02 0.01 -0.00 0.11 0.09 0.00 4 6 -0.00 0.00 0.01 -0.04 -0.10 0.00 -0.12 -0.07 -0.00 5 6 0.00 -0.00 -0.01 -0.13 0.06 -0.00 0.07 0.04 0.00 6 6 0.00 -0.00 -0.00 0.04 0.23 -0.00 0.03 0.04 0.00 7 6 -0.00 0.00 0.04 0.10 -0.06 0.00 -0.12 -0.03 -0.00 8 1 -0.00 0.00 -0.20 0.38 -0.57 -0.00 -0.22 0.15 0.00 9 35 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 10 1 0.00 0.00 0.04 -0.23 -0.07 0.00 0.39 0.57 -0.00 11 1 -0.00 0.00 -0.06 0.19 -0.55 -0.00 0.06 -0.42 -0.00 12 7 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.04 -0.05 0.00 13 6 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.05 0.00 14 6 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 0.02 -0.00 15 1 0.00 -0.01 -0.00 0.03 -0.03 0.01 -0.03 0.05 -0.01 16 1 -0.00 0.00 -0.00 -0.00 0.05 0.00 0.00 -0.01 0.00 17 1 -0.00 0.01 -0.00 0.03 -0.03 -0.01 -0.03 0.05 0.01 18 8 0.00 -0.00 0.00 0.01 0.00 -0.00 0.02 0.01 -0.00 19 1 -0.00 -0.00 -0.01 -0.03 -0.02 0.00 -0.11 -0.20 -0.00 20 1 -0.00 0.00 -0.31 0.08 -0.07 -0.00 -0.25 0.20 0.00 21 1 -0.49 0.37 -0.18 -0.09 0.00 0.01 0.05 0.05 -0.03 22 1 0.49 -0.37 -0.18 -0.09 0.00 -0.01 0.05 0.05 0.03 34 35 36 A' A' A' Frequencies -- 1205.7372 1236.0816 1271.3691 Red. masses -- 1.8839 3.1093 2.8892 Frc consts -- 1.6136 2.7991 2.7515 IR Inten -- 11.3161 60.0290 82.2448 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 -0.00 -0.02 0.03 0.00 -0.06 0.03 0.00 2 6 0.17 -0.08 0.00 0.05 -0.08 0.00 0.17 -0.04 -0.00 3 6 0.06 0.06 0.00 0.03 -0.20 -0.00 -0.11 -0.18 -0.00 4 6 -0.10 0.06 -0.00 -0.03 -0.04 0.00 0.04 -0.13 0.00 5 6 -0.01 -0.08 0.00 -0.04 0.05 -0.00 0.02 0.12 -0.00 6 6 0.01 0.08 0.00 0.01 0.02 0.00 -0.09 0.07 -0.00 7 6 0.02 -0.04 -0.00 0.04 0.06 0.00 0.09 -0.05 0.00 8 1 -0.01 0.03 0.00 -0.12 0.36 0.00 -0.18 0.48 0.00 9 35 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 10 1 -0.31 -0.57 -0.00 0.06 0.22 0.00 0.04 0.16 0.00 11 1 -0.36 0.54 -0.00 -0.16 0.19 0.00 -0.07 0.06 -0.00 12 7 -0.00 -0.02 0.00 -0.10 0.03 -0.00 0.05 0.11 0.00 13 6 -0.01 -0.03 -0.00 0.09 0.29 -0.00 -0.04 -0.10 0.00 14 6 0.01 0.01 0.00 -0.09 -0.08 0.00 0.03 0.01 -0.00 15 1 -0.02 0.03 -0.01 0.29 -0.26 0.08 -0.13 0.07 -0.04 16 1 0.00 -0.01 0.00 -0.03 0.11 -0.00 0.01 -0.01 0.00 17 1 -0.02 0.03 0.01 0.29 -0.26 -0.08 -0.13 0.07 0.04 18 8 0.01 0.00 0.00 0.06 -0.06 0.00 -0.05 0.02 -0.00 19 1 -0.06 -0.14 -0.00 -0.29 -0.37 0.00 0.29 0.62 0.00 20 1 -0.14 0.11 0.00 -0.02 0.02 -0.00 -0.09 0.05 0.00 21 1 -0.09 0.05 -0.01 -0.07 -0.00 0.01 -0.04 0.05 -0.02 22 1 -0.09 0.05 0.01 -0.07 -0.00 -0.01 -0.04 0.05 0.02 37 38 39 A' A' A' Frequencies -- 1306.3894 1323.7088 1401.5515 Red. masses -- 1.4604 4.5645 1.2353 Frc consts -- 1.4685 4.7122 1.4296 IR Inten -- 4.9517 151.6235 35.2698 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.00 -0.00 0.04 -0.00 0.00 -0.00 0.00 2 6 -0.05 -0.12 -0.00 -0.11 -0.14 0.00 0.00 0.00 0.00 3 6 -0.04 0.03 -0.00 0.27 -0.19 0.00 -0.00 0.00 0.00 4 6 -0.02 0.05 -0.00 -0.08 0.05 -0.00 -0.00 -0.00 -0.00 5 6 -0.01 -0.01 0.00 -0.16 -0.10 0.00 0.00 0.00 0.00 6 6 0.12 0.02 -0.00 0.18 0.01 0.00 -0.00 -0.00 -0.00 7 6 -0.00 0.02 -0.00 -0.08 0.17 -0.00 0.00 -0.00 -0.00 8 1 -0.33 0.63 -0.00 0.09 -0.15 0.00 -0.00 0.00 -0.00 9 35 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 10 1 -0.19 -0.30 -0.00 0.16 0.46 -0.00 -0.01 -0.01 -0.00 11 1 0.26 -0.46 0.00 -0.21 0.30 0.00 -0.01 0.01 0.00 12 7 0.02 -0.02 -0.00 0.01 0.18 -0.00 -0.00 -0.01 -0.00 13 6 0.01 -0.00 0.00 -0.07 -0.15 0.00 0.01 0.03 0.00 14 6 0.00 -0.00 0.00 0.03 0.00 -0.00 0.01 -0.14 0.00 15 1 -0.00 0.00 -0.00 -0.15 0.11 -0.03 -0.06 0.53 0.31 16 1 0.00 0.00 -0.00 0.02 0.08 -0.00 0.09 0.45 -0.00 17 1 -0.00 0.00 0.00 -0.15 0.11 0.03 -0.06 0.53 -0.31 18 8 -0.02 0.00 -0.00 0.00 0.02 -0.00 -0.01 -0.00 -0.00 19 1 0.06 0.06 0.00 0.09 0.35 0.00 -0.01 -0.02 -0.00 20 1 0.08 -0.05 0.00 0.15 -0.15 0.00 -0.00 -0.00 -0.00 21 1 -0.12 -0.05 0.04 0.00 -0.09 0.08 0.00 0.01 -0.00 22 1 -0.12 -0.05 -0.04 0.00 -0.09 -0.08 0.00 0.01 0.00 40 41 42 A' A' A" Frequencies -- 1416.8492 1427.7577 1470.7205 Red. masses -- 1.2520 3.3905 1.0441 Frc consts -- 1.4809 4.0721 1.3307 IR Inten -- 3.5592 72.4160 7.1591 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.07 -0.00 0.03 -0.08 0.00 -0.00 -0.00 -0.00 2 6 0.03 0.02 0.00 -0.05 0.24 0.00 0.00 -0.00 -0.00 3 6 0.00 0.00 0.00 0.09 -0.09 0.00 -0.00 -0.00 0.00 4 6 -0.01 -0.00 -0.00 -0.05 -0.13 -0.00 -0.00 0.00 -0.00 5 6 0.01 0.02 0.00 -0.02 0.19 0.00 -0.00 -0.00 0.00 6 6 0.01 -0.01 -0.00 0.21 -0.07 -0.00 0.00 -0.00 0.00 7 6 -0.01 -0.02 0.00 -0.09 -0.12 -0.00 -0.00 0.00 -0.00 8 1 -0.03 0.01 0.00 -0.27 0.16 0.00 0.00 -0.00 0.00 9 35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 10 1 -0.05 -0.08 -0.00 -0.47 -0.51 -0.00 0.00 -0.00 -0.00 11 1 -0.00 -0.03 -0.00 -0.17 0.06 0.00 0.00 -0.00 -0.00 12 7 -0.01 -0.01 0.00 -0.02 0.07 0.00 -0.00 -0.00 0.00 13 6 0.01 0.01 0.00 -0.03 -0.03 -0.00 0.00 0.00 -0.03 14 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.05 15 1 0.01 -0.00 0.00 -0.03 -0.00 -0.02 0.43 -0.24 0.05 16 1 -0.00 -0.01 0.00 0.00 0.02 0.00 -0.00 -0.00 0.71 17 1 0.01 -0.00 -0.00 -0.03 -0.00 0.02 -0.43 0.24 0.05 18 8 0.00 -0.00 -0.00 0.03 0.00 0.00 -0.00 -0.00 0.00 19 1 0.00 0.01 -0.00 -0.12 -0.15 -0.00 0.00 0.00 0.02 20 1 0.31 -0.44 -0.00 -0.05 0.03 -0.00 0.00 -0.00 0.03 21 1 0.50 -0.18 0.23 0.07 0.18 -0.17 -0.02 -0.01 0.00 22 1 0.50 -0.18 -0.23 0.07 0.18 0.17 0.02 0.01 0.00 43 44 45 A' A' A" Frequencies -- 1480.9840 1490.0487 1492.7982 Red. masses -- 1.4715 1.0956 1.0422 Frc consts -- 1.9016 1.4332 1.3684 IR Inten -- 74.4545 9.3429 7.6225 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.05 2 6 0.09 0.01 0.00 0.01 -0.00 0.00 0.00 0.00 -0.02 3 6 -0.02 -0.07 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 4 6 -0.03 0.08 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 5 6 0.01 -0.03 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 6 6 0.04 -0.03 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 7 6 -0.06 0.06 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 8 1 0.09 -0.22 0.00 0.01 -0.02 -0.00 0.00 -0.00 0.01 9 35 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 10 1 -0.02 -0.09 -0.00 0.00 -0.02 -0.00 -0.00 -0.00 0.00 11 1 0.12 -0.21 -0.00 0.02 -0.03 0.00 0.00 -0.00 -0.00 12 7 -0.03 -0.05 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 13 6 0.04 0.04 0.00 0.01 0.05 -0.00 0.00 0.00 0.00 14 6 -0.01 -0.00 0.00 0.06 -0.03 -0.00 0.00 -0.00 0.00 15 1 0.08 -0.01 0.04 -0.47 -0.17 -0.32 -0.02 0.01 -0.00 16 1 -0.02 -0.08 -0.00 0.12 0.51 0.00 0.00 0.00 -0.03 17 1 0.08 -0.01 -0.04 -0.47 -0.17 0.32 0.02 -0.01 -0.00 18 8 -0.03 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 19 1 0.18 0.39 -0.00 -0.02 -0.03 -0.00 0.00 0.00 -0.03 20 1 0.12 -0.21 -0.00 0.02 -0.03 -0.00 0.00 -0.00 0.71 21 1 0.07 0.42 -0.31 0.01 0.05 -0.04 -0.46 -0.19 0.05 22 1 0.07 0.42 0.31 0.01 0.05 0.04 0.46 0.19 0.05 46 47 48 A' A' A' Frequencies -- 1516.3504 1545.4530 1613.4899 Red. masses -- 1.5188 2.1102 4.6396 Frc consts -- 2.0576 2.9695 7.1165 IR Inten -- 64.8644 414.7956 56.1644 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.00 0.02 0.01 -0.00 0.01 0.02 -0.00 2 6 -0.09 -0.03 0.00 0.01 0.06 -0.00 -0.14 -0.21 -0.00 3 6 0.02 0.09 -0.00 -0.00 0.08 -0.00 0.21 0.13 -0.00 4 6 0.05 -0.05 -0.00 0.07 -0.08 -0.00 -0.06 -0.18 0.00 5 6 -0.06 -0.05 0.00 -0.11 -0.05 0.00 0.16 0.26 -0.00 6 6 -0.01 0.08 -0.00 0.13 0.04 0.00 -0.15 -0.10 -0.00 7 6 0.07 -0.08 0.00 -0.04 -0.04 0.00 0.03 0.14 0.00 8 1 -0.14 0.32 -0.00 -0.10 0.07 0.00 0.16 -0.09 0.00 9 35 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 10 1 0.12 0.25 -0.00 0.03 0.20 -0.00 -0.20 -0.35 0.00 11 1 -0.11 0.26 0.00 -0.15 0.34 -0.00 -0.25 0.14 -0.00 12 7 0.01 -0.00 -0.00 -0.07 -0.14 0.00 -0.07 -0.08 -0.00 13 6 -0.01 -0.02 -0.00 0.07 0.08 0.00 0.06 0.01 0.00 14 6 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 15 1 0.00 0.01 0.00 -0.00 -0.05 -0.02 0.02 -0.03 -0.00 16 1 -0.00 -0.01 0.00 0.00 0.03 -0.00 -0.01 -0.01 0.00 17 1 0.00 0.01 -0.00 -0.00 -0.05 0.02 0.02 -0.03 0.00 18 8 0.01 0.00 0.00 -0.03 -0.00 0.00 -0.04 0.01 -0.00 19 1 -0.06 -0.15 0.00 0.31 0.68 -0.00 0.22 0.53 0.00 20 1 0.27 -0.35 -0.00 -0.11 0.15 0.00 0.13 -0.14 -0.00 21 1 0.11 0.38 -0.26 -0.05 -0.19 0.13 -0.05 0.09 -0.06 22 1 0.11 0.38 0.26 -0.05 -0.19 -0.13 -0.05 0.09 0.06 49 50 51 A' A' A' Frequencies -- 1635.5592 1745.8630 3004.7400 Red. masses -- 5.1019 7.5893 1.0415 Frc consts -- 8.0410 13.6293 5.5404 IR Inten -- 16.7997 236.0951 28.1143 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.00 -0.00 -0.00 0.00 0.03 -0.05 -0.00 2 6 -0.14 0.17 -0.00 0.00 0.03 -0.00 0.00 -0.00 0.00 3 6 0.27 -0.13 -0.00 0.00 -0.04 0.00 -0.00 -0.00 -0.00 4 6 -0.17 0.22 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 5 6 0.08 -0.09 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 6 6 -0.19 0.08 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 7 6 0.17 -0.25 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 8 1 -0.16 0.36 0.00 -0.02 0.02 0.00 0.00 0.00 -0.00 9 35 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 1 0.12 -0.05 -0.00 0.01 0.03 0.00 -0.00 0.00 -0.00 11 1 0.10 -0.31 0.00 -0.05 0.10 -0.00 0.00 -0.00 0.00 12 7 -0.07 -0.05 0.00 -0.03 0.08 0.00 0.00 0.00 0.00 13 6 0.04 0.04 0.00 0.59 -0.21 0.00 -0.00 0.00 0.00 14 6 -0.00 -0.00 0.00 -0.04 0.02 -0.00 -0.00 0.00 0.00 15 1 0.02 -0.02 0.00 -0.01 -0.09 -0.05 -0.00 -0.00 0.00 16 1 -0.01 -0.01 -0.00 0.00 0.22 0.00 0.00 -0.00 -0.00 17 1 0.02 -0.02 -0.00 -0.01 -0.09 0.05 -0.00 -0.00 -0.00 18 8 -0.01 -0.00 0.00 -0.36 0.11 -0.00 0.00 -0.00 0.00 19 1 0.20 0.52 0.00 -0.30 -0.53 0.00 -0.00 0.01 -0.00 20 1 -0.06 0.08 0.00 -0.00 0.00 -0.00 -0.21 -0.19 0.00 21 1 -0.00 -0.10 0.06 0.01 -0.00 0.00 -0.05 0.38 0.56 22 1 -0.00 -0.10 -0.06 0.01 -0.00 -0.00 -0.05 0.38 -0.56 52 53 54 A' A" A' Frequencies -- 3041.6092 3044.9485 3110.0836 Red. masses -- 1.0352 1.1004 1.0949 Frc consts -- 5.6424 6.0112 6.2398 IR Inten -- 9.3627 15.5556 12.2226 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 0.00 -0.09 -0.06 -0.07 -0.00 2 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 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 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.00 9 35 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 13 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 14 6 -0.02 0.05 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 15 1 -0.22 -0.22 0.43 0.00 0.00 -0.00 0.01 0.01 -0.02 16 1 0.65 -0.09 -0.00 -0.00 0.00 -0.00 0.03 -0.00 -0.00 17 1 -0.22 -0.22 -0.43 -0.00 -0.00 -0.00 0.01 0.01 0.02 18 8 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 -0.02 0.74 0.61 -0.00 21 1 0.00 -0.00 -0.00 -0.06 0.42 0.56 -0.03 0.10 0.16 22 1 0.00 -0.00 0.00 0.06 -0.42 0.56 -0.03 0.10 -0.16 55 56 57 A' A" A' Frequencies -- 3112.6806 3113.0769 3187.4810 Red. masses -- 1.1032 1.1006 1.0909 Frc consts -- 6.2975 6.2846 6.5304 IR Inten -- 14.3979 2.9862 2.0711 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 0.00 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 -0.08 -0.04 0.00 8 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.88 0.47 -0.00 9 35 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 10 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 -0.01 0.00 11 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 12 7 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 14 6 -0.09 -0.02 0.00 -0.00 -0.00 -0.09 -0.00 0.00 -0.00 15 1 0.17 0.20 -0.39 -0.29 -0.31 0.56 -0.00 -0.00 0.00 16 1 0.74 -0.11 0.00 0.00 -0.00 -0.02 0.00 0.00 -0.00 17 1 0.17 0.20 0.39 0.29 0.31 0.56 -0.00 -0.00 -0.00 18 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 19 1 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 1 -0.03 -0.02 0.00 -0.00 -0.00 0.00 0.03 0.02 -0.00 21 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 58 59 60 A' A' A' Frequencies -- 3198.7505 3241.2672 3645.9543 Red. masses -- 1.0912 1.0921 1.0760 Frc consts -- 6.5784 6.7596 8.4274 IR Inten -- 0.6323 10.0613 29.1133 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 3 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 6 0.01 0.00 -0.00 -0.08 -0.04 -0.00 0.00 -0.00 -0.00 5 6 -0.07 0.04 0.00 -0.01 0.01 -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 1 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 9 35 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 1 0.84 -0.51 -0.00 0.11 -0.07 0.00 0.00 -0.00 -0.00 11 1 -0.12 -0.06 0.00 0.87 0.46 0.00 -0.00 -0.00 0.00 12 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.07 0.03 -0.00 13 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 14 6 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 0.01 0.00 0.00 17 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 18 8 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 0.90 -0.42 -0.00 20 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 21 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 22 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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 35 and mass 78.91834 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 7 and mass 14.00307 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 226.99458 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 960.915825 6677.893196 7616.408430 X 0.121165 0.992632 0.000000 Y 0.992632 -0.121165 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09014 0.01297 0.01137 Rotational constants (GHZ): 1.87815 0.27026 0.23695 Zero-point vibrational energy 451349.7 (Joules/Mol) 107.87518 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 47.06 51.66 85.73 178.15 209.12 (Kelvin) 265.73 284.16 304.78 346.45 425.39 500.66 564.06 647.35 660.09 725.02 777.35 804.92 840.62 901.45 986.76 1049.24 1174.55 1222.78 1253.57 1284.79 1385.32 1413.70 1456.44 1463.03 1512.38 1527.58 1595.59 1648.09 1734.79 1778.45 1829.22 1879.60 1904.52 2016.52 2038.53 2054.22 2116.04 2130.81 2143.85 2147.80 2181.69 2223.56 2321.45 2353.20 2511.91 4323.15 4376.20 4381.00 4474.72 4478.45 4479.02 4586.07 4602.29 4663.46 5245.72 Zero-point correction= 0.171910 (Hartree/Particle) Thermal correction to Energy= 0.184222 Thermal correction to Enthalpy= 0.185167 Thermal correction to Gibbs Free Energy= 0.130974 Sum of electronic and zero-point Energies= -3053.096376 Sum of electronic and thermal Energies= -3053.084064 Sum of electronic and thermal Enthalpies= -3053.083120 Sum of electronic and thermal Free Energies= -3053.137312 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 115.601 44.337 114.057 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.162 Rotational 0.889 2.981 32.258 Vibrational 113.824 38.375 39.637 Vibration 1 0.594 1.983 5.658 Vibration 2 0.594 1.982 5.473 Vibration 3 0.597 1.974 4.471 Vibration 4 0.610 1.929 3.040 Vibration 5 0.617 1.908 2.732 Vibration 6 0.631 1.861 2.280 Vibration 7 0.637 1.843 2.156 Vibration 8 0.643 1.823 2.028 Vibration 9 0.658 1.778 1.797 Vibration 10 0.690 1.682 1.441 Vibration 11 0.726 1.579 1.175 Vibration 12 0.759 1.487 0.992 Vibration 13 0.809 1.361 0.796 Vibration 14 0.817 1.341 0.770 Vibration 15 0.859 1.241 0.648 Vibration 16 0.895 1.161 0.565 Vibration 17 0.915 1.119 0.525 Vibration 18 0.941 1.065 0.478 Q Log10(Q) Ln(Q) Total Bot 0.570159D-60 -60.244004 -138.716945 Total V=0 0.674612D+19 18.829054 43.355500 Vib (Bot) 0.169487D-74 -74.770864 -172.166277 Vib (Bot) 1 0.632880D+01 0.801321 1.845110 Vib (Bot) 2 0.576367D+01 0.760699 1.751574 Vib (Bot) 3 0.346598D+01 0.539826 1.242995 Vib (Bot) 4 0.164899D+01 0.217217 0.500160 Vib (Bot) 5 0.139696D+01 0.145184 0.334299 Vib (Bot) 6 0.108571D+01 0.035713 0.082233 Vib (Bot) 7 0.101053D+01 0.004550 0.010477 Vib (Bot) 8 0.936908D+00 -0.028303 -0.065171 Vib (Bot) 9 0.814008D+00 -0.089372 -0.205786 Vib (Bot) 10 0.644794D+00 -0.190579 -0.438825 Vib (Bot) 11 0.530897D+00 -0.274989 -0.633186 Vib (Bot) 12 0.457267D+00 -0.339830 -0.782487 Vib (Bot) 13 0.381166D+00 -0.418886 -0.964521 Vib (Bot) 14 0.371110D+00 -0.430498 -0.991258 Vib (Bot) 15 0.325019D+00 -0.488091 -1.123872 Vib (Bot) 16 0.293165D+00 -0.532889 -1.227021 Vib (Bot) 17 0.277965D+00 -0.556011 -1.280262 Vib (Bot) 18 0.259696D+00 -0.585535 -1.348243 Vib (V=0) 0.200537D+05 4.302194 9.906168 Vib (V=0) 1 0.684852D+01 0.835596 1.924032 Vib (V=0) 2 0.628532D+01 0.798327 1.838216 Vib (V=0) 3 0.400186D+01 0.602262 1.386759 Vib (V=0) 4 0.222312D+01 0.346964 0.798913 Vib (V=0) 5 0.198374D+01 0.297486 0.684986 Vib (V=0) 6 0.169531D+01 0.229249 0.527865 Vib (V=0) 7 0.162746D+01 0.211511 0.487023 Vib (V=0) 8 0.156198D+01 0.193675 0.445953 Vib (V=0) 9 0.145531D+01 0.162954 0.375216 Vib (V=0) 10 0.131594D+01 0.119236 0.274552 Vib (V=0) 11 0.122928D+01 0.089651 0.206430 Vib (V=0) 12 0.117756D+01 0.070985 0.163448 Vib (V=0) 13 0.112872D+01 0.052586 0.121083 Vib (V=0) 14 0.112267D+01 0.050253 0.115713 Vib (V=0) 15 0.109635D+01 0.039951 0.091990 Vib (V=0) 16 0.107961D+01 0.033266 0.076598 Vib (V=0) 17 0.107207D+01 0.030223 0.069592 Vib (V=0) 18 0.106342D+01 0.026705 0.061490 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.134424D+09 8.128477 18.716510 Rotational 0.250255D+07 6.398383 14.732822 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017515 0.000000000 -0.000007562 2 6 0.000012173 -0.000000000 0.000002044 3 6 -0.000018825 0.000000000 0.000003672 4 6 -0.000010364 -0.000000000 0.000018547 5 6 -0.000001851 0.000000000 -0.000001128 6 6 -0.000001182 0.000000000 -0.000003424 7 6 -0.000000672 -0.000000000 0.000004665 8 1 -0.000000883 -0.000000000 0.000000828 9 35 -0.000001307 -0.000000000 0.000000920 10 1 -0.000000971 0.000000000 -0.000000168 11 1 -0.000005228 0.000000000 -0.000005435 12 7 -0.000012672 0.000000000 0.000000116 13 6 -0.000026511 0.000000000 0.000006862 14 6 0.000148867 -0.000000000 0.000077004 15 1 -0.000054549 -0.000011409 -0.000030057 16 1 0.000007510 0.000000000 -0.000031121 17 1 -0.000054549 0.000011409 -0.000030057 18 8 0.000018400 -0.000000000 -0.000008088 19 1 -0.000002374 0.000000000 -0.000000253 20 1 -0.000002012 0.000000000 -0.000006168 21 1 -0.000005256 0.000001815 0.000004402 22 1 -0.000005256 -0.000001815 0.000004402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148867 RMS 0.000024629 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050538 RMS 0.000014429 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 --- 0.00011 0.00144 0.00260 0.00524 0.01285 Eigenvalues --- 0.01534 0.01666 0.01800 0.02078 0.02256 Eigenvalues --- 0.02491 0.02602 0.02717 0.02756 0.03887 Eigenvalues --- 0.05272 0.05756 0.05801 0.05940 0.11154 Eigenvalues --- 0.11741 0.11982 0.12114 0.12375 0.12800 Eigenvalues --- 0.13845 0.14357 0.14491 0.14525 0.14684 Eigenvalues --- 0.17163 0.18226 0.19186 0.20219 0.21558 Eigenvalues --- 0.22044 0.22514 0.23476 0.27873 0.29994 Eigenvalues --- 0.32049 0.32273 0.33264 0.33725 0.33775 Eigenvalues --- 0.34354 0.34479 0.34901 0.35927 0.36096 Eigenvalues --- 0.36295 0.39187 0.40802 0.43960 0.45754 Eigenvalues --- 0.46425 0.47862 0.50393 0.56305 0.80493 Angle between quadratic step and forces= 43.25 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018884 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.28D-09 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85067 0.00000 0.00000 0.00002 0.00002 2.85069 R2 2.05858 0.00000 0.00000 0.00002 0.00002 2.05860 R3 2.07033 -0.00000 0.00000 -0.00001 -0.00001 2.07032 R4 2.07033 -0.00000 0.00000 -0.00001 -0.00001 2.07032 R5 2.66435 -0.00001 0.00000 -0.00002 -0.00002 2.66433 R6 2.63036 0.00000 0.00000 0.00001 0.00001 2.63037 R7 2.64041 0.00001 0.00000 0.00002 0.00002 2.64043 R8 2.66547 0.00003 0.00000 0.00005 0.00005 2.66553 R9 2.62593 0.00000 0.00000 -0.00000 -0.00000 2.62593 R10 2.03729 -0.00001 0.00000 -0.00001 -0.00001 2.03729 R11 2.61467 -0.00000 0.00000 0.00001 0.00001 2.61467 R12 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R13 2.62036 -0.00000 0.00000 -0.00001 -0.00001 2.62036 R14 3.62640 0.00000 0.00000 0.00001 0.00001 3.62640 R15 2.04519 0.00000 0.00000 0.00000 0.00000 2.04519 R16 2.60360 0.00003 0.00000 0.00002 0.00002 2.60363 R17 1.90124 0.00000 0.00000 0.00000 0.00000 1.90124 R18 2.86906 0.00004 0.00000 0.00019 0.00019 2.86924 R19 2.29877 -0.00000 0.00000 -0.00001 -0.00001 2.29876 R20 2.06165 -0.00003 0.00000 -0.00011 -0.00011 2.06154 R21 2.06190 0.00003 0.00000 0.00012 0.00012 2.06202 R22 2.06165 -0.00003 0.00000 -0.00011 -0.00011 2.06154 A1 1.93084 0.00001 0.00000 0.00003 0.00003 1.93087 A2 1.95469 -0.00000 0.00000 -0.00003 -0.00003 1.95466 A3 1.95469 -0.00000 0.00000 -0.00003 -0.00003 1.95466 A4 1.86979 -0.00000 0.00000 -0.00003 -0.00003 1.86976 A5 1.86979 -0.00000 0.00000 -0.00003 -0.00003 1.86976 A6 1.87974 0.00001 0.00000 0.00009 0.00009 1.87983 A7 2.12203 -0.00001 0.00000 -0.00003 -0.00003 2.12200 A8 2.08874 0.00001 0.00000 0.00003 0.00003 2.08877 A9 2.07241 0.00000 0.00000 -0.00000 -0.00000 2.07241 A10 2.09318 -0.00000 0.00000 0.00001 0.00001 2.09319 A11 2.05292 -0.00004 0.00000 -0.00008 -0.00008 2.05284 A12 2.13708 0.00004 0.00000 0.00007 0.00007 2.13715 A13 2.10112 -0.00000 0.00000 -0.00001 -0.00001 2.10111 A14 2.08235 -0.00000 0.00000 -0.00003 -0.00003 2.08231 A15 2.09972 0.00000 0.00000 0.00004 0.00004 2.09976 A16 2.08643 0.00000 0.00000 -0.00000 -0.00000 2.08643 A17 2.09025 0.00000 0.00000 0.00001 0.00001 2.09026 A18 2.10650 -0.00000 0.00000 -0.00001 -0.00001 2.10649 A19 2.10627 -0.00000 0.00000 0.00000 0.00000 2.10627 A20 2.09293 -0.00000 0.00000 -0.00001 -0.00001 2.09292 A21 2.08399 0.00000 0.00000 0.00001 0.00001 2.08400 A22 2.10696 0.00000 0.00000 -0.00000 -0.00000 2.10696 A23 2.08288 0.00000 0.00000 0.00001 0.00001 2.08289 A24 2.09334 -0.00000 0.00000 -0.00001 -0.00001 2.09333 A25 2.25924 0.00004 0.00000 0.00010 0.00010 2.25934 A26 2.01228 -0.00002 0.00000 -0.00006 -0.00006 2.01223 A27 2.01166 -0.00002 0.00000 -0.00004 -0.00004 2.01162 A28 1.99918 0.00002 0.00000 0.00012 0.00012 1.99930 A29 2.16655 0.00001 0.00000 0.00002 0.00002 2.16657 A30 2.11745 -0.00003 0.00000 -0.00014 -0.00014 2.11731 A31 1.89325 -0.00001 0.00000 -0.00001 -0.00001 1.89324 A32 1.99309 0.00001 0.00000 -0.00006 -0.00006 1.99303 A33 1.89325 -0.00001 0.00000 -0.00001 -0.00001 1.89324 A34 1.90286 -0.00002 0.00000 -0.00032 -0.00032 1.90253 A35 1.87507 0.00005 0.00000 0.00079 0.00079 1.87586 A36 1.90286 -0.00002 0.00000 -0.00032 -0.00032 1.90253 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.05697 -0.00000 0.00000 -0.00004 -0.00004 -1.05700 D4 2.08463 -0.00000 0.00000 -0.00004 -0.00004 2.08459 D5 1.05697 0.00000 0.00000 0.00004 0.00004 1.05700 D6 -2.08463 0.00000 0.00000 0.00004 0.00004 -2.08459 D7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D9 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D18 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D22 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D23 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D31 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D38 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D39 -2.12579 0.00003 0.00000 0.00046 0.00046 -2.12532 D40 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D41 2.12579 -0.00003 0.00000 -0.00046 -0.00046 2.12532 D42 1.01581 0.00003 0.00000 0.00046 0.00046 1.01627 D43 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D44 -1.01581 -0.00003 0.00000 -0.00046 -0.00046 -1.01627 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000701 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-7.234916D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5085 -DE/DX = 0.0 ! ! R2 R(1,20) 1.0894 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0956 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0956 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4099 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3919 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3972 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4105 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3896 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0781 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3836 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0815 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3866 -DE/DX = 0.0 ! ! R14 R(6,9) 1.919 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0823 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3778 -DE/DX = 0.0 ! ! R17 R(12,19) 1.0061 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5182 -DE/DX = 0.0 ! ! R19 R(13,18) 1.2165 -DE/DX = 0.0 ! ! R20 R(14,15) 1.091 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0911 -DE/DX = 0.0 ! ! R22 R(14,17) 1.091 -DE/DX = 0.0 ! ! A1 A(2,1,20) 110.6291 -DE/DX = 0.0 ! ! A2 A(2,1,21) 111.9956 -DE/DX = 0.0 ! ! A3 A(2,1,22) 111.9956 -DE/DX = 0.0 ! ! A4 A(20,1,21) 107.1313 -DE/DX = 0.0 ! ! A5 A(20,1,22) 107.1313 -DE/DX = 0.0 ! ! A6 A(21,1,22) 107.7009 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.5833 -DE/DX = 0.0 ! ! A8 A(1,2,7) 119.6762 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.7405 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.9305 -DE/DX = 0.0 ! ! A11 A(2,3,12) 117.6237 -DE/DX = 0.0 ! ! A12 A(4,3,12) 122.4458 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.3852 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.3096 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.3051 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.5438 -DE/DX = 0.0 ! ! A17 A(4,5,10) 119.7627 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.6935 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.6801 -DE/DX = 0.0 ! ! A20 A(5,6,9) 119.9161 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.4038 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.7199 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.3403 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.9398 -DE/DX = 0.0 ! ! A25 A(3,12,13) 129.4449 -DE/DX = 0.0 ! ! A26 A(3,12,19) 115.2953 -DE/DX = 0.0 ! ! A27 A(13,12,19) 115.2598 -DE/DX = 0.0 ! ! A28 A(12,13,14) 114.5448 -DE/DX = 0.0 ! ! A29 A(12,13,18) 124.1343 -DE/DX = 0.0 ! ! A30 A(14,13,18) 121.3209 -DE/DX = 0.0 ! ! A31 A(13,14,15) 108.4753 -DE/DX = 0.0 ! ! A32 A(13,14,16) 114.1956 -DE/DX = 0.0 ! ! A33 A(13,14,17) 108.4753 -DE/DX = 0.0 ! ! A34 A(15,14,16) 109.0256 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.4337 -DE/DX = 0.0001 ! ! A36 A(16,14,17) 109.0256 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(20,1,2,7) 0.0 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) -60.5597 -DE/DX = 0.0 ! ! D4 D(21,1,2,7) 119.4403 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) 60.5597 -DE/DX = 0.0 ! ! D6 D(22,1,2,7) -119.4403 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,12) 0.0 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(7,2,3,12) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 180.0 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 0.0 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.0 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D17 D(12,3,4,5) 180.0 -DE/DX = 0.0 ! ! D18 D(12,3,4,11) 0.0 -DE/DX = 0.0 ! ! D19 D(2,3,12,13) 180.0 -DE/DX = 0.0 ! ! D20 D(2,3,12,19) 0.0 -DE/DX = 0.0 ! ! D21 D(4,3,12,13) 0.0 -DE/DX = 0.0 ! ! D22 D(4,3,12,19) 180.0 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D24 D(3,4,5,10) 180.0 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D26 D(11,4,5,10) 0.0 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) 180.0 -DE/DX = 0.0 ! ! D29 D(10,5,6,7) 180.0 -DE/DX = 0.0 ! ! D30 D(10,5,6,9) 0.0 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) 0.0 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) 180.0 -DE/DX = 0.0 ! ! D33 D(9,6,7,2) 180.0 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) 0.0 -DE/DX = 0.0 ! ! D35 D(3,12,13,14) 180.0 -DE/DX = 0.0 ! ! D36 D(3,12,13,18) 0.0 -DE/DX = 0.0 ! ! D37 D(19,12,13,14) 0.0 -DE/DX = 0.0 ! ! D38 D(19,12,13,18) 180.0 -DE/DX = 0.0 ! ! D39 D(12,13,14,15) -121.7985 -DE/DX = 0.0 ! ! D40 D(12,13,14,16) 0.0 -DE/DX = 0.0 ! ! D41 D(12,13,14,17) 121.7985 -DE/DX = 0.0 ! ! D42 D(18,13,14,15) 58.2015 -DE/DX = 0.0 ! ! D43 D(18,13,14,16) 180.0 -DE/DX = 0.0 ! ! D44 D(18,13,14,17) -58.2015 -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 0.189729D+01 0.482244D+01 0.160859D+02 x 0.307652D+00 0.781973D+00 0.260838D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.187218D+01 -0.475862D+01 -0.158730D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.146991D+03 0.217819D+02 0.242356D+02 aniso 0.114449D+03 0.169595D+02 0.188700D+02 xx 0.203656D+03 0.301787D+02 0.335784D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.841601D+02 0.124712D+02 0.138761D+02 zx -0.277096D+02 -0.410615D+01 -0.456870D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.153158D+03 0.226957D+02 0.252523D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00017705 -0.00000000 0.00027842 6 0.46239786 -0.00000000 -2.81261127 6 2.92845650 -0.00000000 -3.82123551 6 3.28158673 -0.00000000 -6.43792400 6 1.21432828 -0.00000000 -8.05717593 6 -1.20330949 -0.00000000 -7.06142860 6 -1.58134585 -0.00000000 -4.46847706 1 -3.48232370 -0.00000000 -3.71410467 35 -4.07264811 -0.00000000 -9.27900604 1 1.50964768 -0.00000000 -10.07945328 1 5.17550196 -0.00000000 -7.18868890 7 4.96638596 -0.00000000 -2.10321631 6 7.52702287 -0.00000000 -2.57426408 6 9.17134501 0.00000000 -0.22315841 1 10.39013296 1.66190008 -0.27829993 1 8.11444818 -0.00000000 1.54726625 1 10.39013296 -1.66190008 -0.27829993 8 8.45140902 -0.00000000 -4.67898850 1 4.47955600 -0.00000000 -0.26535798 1 -2.01892204 -0.00000000 0.40331438 1 0.80502465 -1.67175199 0.91852104 1 0.80502465 1.67175199 0.91852104 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.189729D+01 0.482244D+01 0.160859D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.189729D+01 0.482244D+01 0.160859D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.146991D+03 0.217819D+02 0.242356D+02 aniso 0.114449D+03 0.169595D+02 0.188700D+02 xx 0.193461D+03 0.286679D+02 0.318974D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.841601D+02 0.124712D+02 0.138761D+02 zx 0.343325D+02 0.508756D+01 0.566067D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.163353D+03 0.242064D+02 0.269333D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C9H10Br1N1O1\ANZOVINO\2 1-May-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -311+G(2d,p) Freq\\C9H10ONBr 4-bromo-2-methylacetanilide\\0,1\C,-0.000 0685586,0.000000001,-0.0001605736\C,0.0001084446,0.0000000005,1.508349 4299\C,1.2012721525,0.0000000001,2.2466334324\C,1.1611355759,-0.000000 0003,3.6433011051\C,-0.0572770436,-0.0000000003,4.311445525\C,-1.23426 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SIC AS THE CAWSE OF EWERY THING IS, SIC WILBE THE EFFECT. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 1 hours 21 minutes 33.8 seconds. Elapsed time: 0 days 0 hours 5 minutes 8.3 seconds. File lengths (MBytes): RWF= 332 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Thu May 21 15:01:42 2026.