Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385285/Gau-316912.inp" -scrdir="/scratch/webmo-1704971/385285/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 316913. 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 26-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 3-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 Br 7 B7 6 A6 5 D5 0 H 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 1.50713 B2 1.41627 B3 1.39588 B4 1.38728 B5 1.386 B6 1.38855 B7 1.93062 B8 1.08077 B9 1.08317 B10 1.07752 B11 1.41072 B12 1.37884 B13 1.51865 B14 1.09093 B15 1.09093 B16 1.09116 B17 1.21595 B18 1.00563 B19 1.08579 B20 1.0955 B21 1.0955 A1 119.95825 A2 121.08849 A3 119.55884 A4 120.93069 A5 118.73019 A6 116.15971 A7 121.00776 A8 119.60726 A9 121.17394 A10 121.91804 A11 129.58945 A12 114.40806 A13 108.44931 A14 108.44931 A15 114.23208 A16 121.2398 A17 115.35572 A18 111.35092 A19 111.4699 A20 111.4699 D1 180. D2 0. D3 0. D4 0. D5 180. D6 180. D7 180. D8 180. D9 180. D10 0. D11 180. D12 121.7871 D13 -121.7871 D14 0. D15 -58.2129 D16 180. D17 180. D18 -60.34049 D19 60.34049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5071 estimate D2E/DX2 ! ! R2 R(1,20) 1.0858 estimate D2E/DX2 ! ! R3 R(1,21) 1.0955 estimate D2E/DX2 ! ! R4 R(1,22) 1.0955 estimate D2E/DX2 ! ! R5 R(2,3) 1.4163 estimate D2E/DX2 ! ! R6 R(2,7) 1.394 estimate D2E/DX2 ! ! R7 R(3,4) 1.3959 estimate D2E/DX2 ! ! R8 R(3,12) 1.4107 estimate D2E/DX2 ! ! R9 R(4,5) 1.3873 estimate D2E/DX2 ! ! R10 R(4,11) 1.0775 estimate D2E/DX2 ! ! R11 R(5,6) 1.386 estimate D2E/DX2 ! ! R12 R(5,10) 1.0832 estimate D2E/DX2 ! ! R13 R(6,7) 1.3885 estimate D2E/DX2 ! ! R14 R(6,9) 1.0808 estimate D2E/DX2 ! ! R15 R(7,8) 1.9306 estimate D2E/DX2 ! ! R16 R(12,13) 1.3788 estimate D2E/DX2 ! ! R17 R(12,19) 1.0056 estimate D2E/DX2 ! ! R18 R(13,14) 1.5186 estimate D2E/DX2 ! ! R19 R(13,18) 1.216 estimate D2E/DX2 ! ! R20 R(14,15) 1.0909 estimate D2E/DX2 ! ! R21 R(14,16) 1.0909 estimate D2E/DX2 ! ! R22 R(14,17) 1.0912 estimate D2E/DX2 ! ! A1 A(2,1,20) 111.3509 estimate D2E/DX2 ! ! A2 A(2,1,21) 111.4699 estimate D2E/DX2 ! ! A3 A(2,1,22) 111.4699 estimate D2E/DX2 ! ! A4 A(20,1,21) 107.1962 estimate D2E/DX2 ! ! A5 A(20,1,22) 107.1962 estimate D2E/DX2 ! ! A6 A(21,1,22) 107.9349 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.9582 estimate D2E/DX2 ! ! A8 A(1,2,7) 123.2123 estimate D2E/DX2 ! ! A9 A(3,2,7) 116.8294 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.0885 estimate D2E/DX2 ! ! A11 A(2,3,12) 116.9935 estimate D2E/DX2 ! ! A12 A(4,3,12) 121.918 estimate D2E/DX2 ! ! A13 A(3,4,5) 119.5588 estimate D2E/DX2 ! ! A14 A(3,4,11) 119.2672 estimate D2E/DX2 ! ! A15 A(5,4,11) 121.1739 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.9307 estimate D2E/DX2 ! ! A17 A(4,5,10) 119.462 estimate D2E/DX2 ! ! A18 A(6,5,10) 119.6073 estimate D2E/DX2 ! ! A19 A(5,6,7) 118.7302 estimate D2E/DX2 ! ! A20 A(5,6,9) 121.0078 estimate D2E/DX2 ! ! A21 A(7,6,9) 120.2621 estimate D2E/DX2 ! ! A22 A(2,7,6) 122.8624 estimate D2E/DX2 ! ! A23 A(2,7,8) 120.9779 estimate D2E/DX2 ! ! A24 A(6,7,8) 116.1597 estimate D2E/DX2 ! ! A25 A(3,12,13) 129.5894 estimate D2E/DX2 ! ! A26 A(3,12,19) 115.3557 estimate D2E/DX2 ! ! A27 A(13,12,19) 115.0548 estimate D2E/DX2 ! ! A28 A(12,13,14) 114.4081 estimate D2E/DX2 ! ! A29 A(12,13,18) 124.3521 estimate D2E/DX2 ! ! A30 A(14,13,18) 121.2398 estimate D2E/DX2 ! ! A31 A(13,14,15) 108.4493 estimate D2E/DX2 ! ! A32 A(13,14,16) 108.4493 estimate D2E/DX2 ! ! A33 A(13,14,17) 114.2321 estimate D2E/DX2 ! ! A34 A(15,14,16) 107.4767 estimate D2E/DX2 ! ! A35 A(15,14,17) 109.0126 estimate D2E/DX2 ! ! A36 A(16,14,17) 109.0126 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) -60.3405 estimate D2E/DX2 ! ! D4 D(21,1,2,7) 119.6595 estimate D2E/DX2 ! ! D5 D(22,1,2,3) 60.3405 estimate D2E/DX2 ! ! D6 D(22,1,2,7) -119.6595 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) 121.7871 estimate D2E/DX2 ! ! D40 D(12,13,14,16) -121.7871 estimate D2E/DX2 ! ! D41 D(12,13,14,17) 0.0 estimate D2E/DX2 ! ! D42 D(18,13,14,15) -58.2129 estimate D2E/DX2 ! ! D43 D(18,13,14,16) 58.2129 estimate D2E/DX2 ! ! D44 D(18,13,14,17) 180.0 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 1.507127 3 6 0 1.227042 0.000000 2.214368 4 6 0 1.254576 0.000000 3.609977 5 6 0 0.061588 0.000000 4.318013 6 6 0 -1.157829 0.000000 3.659221 7 6 0 -1.166310 0.000000 2.270697 8 35 0 -2.904343 0.000000 1.430134 9 1 0 -2.087974 0.000000 4.209571 10 1 0 0.084783 0.000000 5.400939 11 1 0 2.204761 0.000000 4.118116 12 7 0 2.409524 0.000000 1.445037 13 6 0 3.725536 0.000000 1.856498 14 6 0 4.737176 0.000000 0.723860 15 1 0 5.373727 0.879645 0.829506 16 1 0 5.373727 -0.879645 0.829506 17 1 0 4.293402 0.000000 -0.272986 18 8 0 4.080840 0.000000 3.019381 19 1 0 2.274913 0.000000 0.448461 20 1 0 -1.011273 0.000000 -0.395315 21 1 0 0.504485 0.885910 -0.400966 22 1 0 0.504485 -0.885910 -0.400966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507127 0.000000 3 C 2.531611 1.416270 0.000000 4 C 3.821765 2.448661 1.395881 0.000000 5 C 4.318453 2.811562 2.404913 1.387277 0.000000 6 C 3.838029 2.443784 2.788406 2.412907 1.385996 7 C 2.552713 1.394030 2.394015 2.766651 2.387308 8 Br 3.237359 2.905364 4.205159 4.695564 4.139637 9 H 4.698949 3.415090 3.869130 3.395903 2.152296 10 H 5.401605 3.894736 3.385113 2.139150 1.083174 11 H 4.671173 3.417344 2.140139 1.077524 2.152475 12 N 2.809615 2.410324 1.410721 2.453746 3.710364 13 C 4.162475 3.741881 2.523994 3.029906 4.414020 14 C 4.792161 4.801494 3.813483 4.523071 5.897378 15 H 5.508066 5.487247 4.459441 5.046999 6.415783 16 H 5.508066 5.487247 4.459441 5.046999 6.415783 17 H 4.302071 4.647806 3.948353 4.930706 6.243839 18 O 5.076408 4.352030 2.965166 2.887313 4.223841 19 H 2.318695 2.509184 2.053402 3.322088 4.457829 20 H 1.085793 2.154520 3.438094 4.601785 4.833890 21 H 1.095498 2.163367 2.854276 4.175540 4.821800 22 H 1.095498 2.163367 2.854276 4.175540 4.821800 6 7 8 9 10 6 C 0.000000 7 C 1.388550 0.000000 8 Br 2.831808 1.930623 0.000000 9 H 1.080766 2.146788 2.896847 0.000000 10 H 2.139548 3.371001 4.970127 2.477949 0.000000 11 H 3.393758 3.844097 5.773057 4.293709 2.477890 12 N 4.198645 3.669919 5.313888 5.279218 4.588418 13 C 5.205484 4.909350 6.643574 6.271671 5.081155 14 C 6.585395 6.102774 7.674089 7.663736 6.596956 15 H 7.172327 6.754472 8.346315 8.238664 7.045899 16 H 7.172327 6.754472 8.346315 8.238664 7.045899 17 H 6.721470 6.023186 7.396496 7.798415 7.064410 18 O 5.277599 5.300294 7.163692 6.282581 4.651913 19 H 4.700287 3.893913 5.271468 5.760272 5.415137 20 H 4.057183 2.670516 2.629825 4.729086 5.898974 21 H 4.475851 3.273251 3.969619 5.363090 5.884139 22 H 4.475851 3.273251 3.969619 5.363090 5.884139 11 12 13 14 15 11 H 0.000000 12 N 2.680911 0.000000 13 C 2.725376 1.378835 0.000000 14 C 4.234868 2.436813 1.518646 0.000000 15 H 4.650922 3.152642 2.131905 1.090932 0.000000 16 H 4.650922 3.152642 2.131905 1.090932 1.759290 17 H 4.862530 2.549627 2.203900 1.091163 1.776616 18 O 2.174142 2.296052 1.215951 2.387508 2.690888 19 H 3.670326 1.005626 2.021602 2.477616 3.243704 20 H 5.542015 3.884423 5.244809 5.856383 6.560654 21 H 4.908959 2.796737 4.031892 4.468304 5.022312 22 H 4.908959 2.796737 4.031892 4.468304 5.323604 16 17 18 19 20 16 H 0.000000 17 H 1.776616 0.000000 18 O 2.690888 3.299221 0.000000 19 H 3.243704 2.143544 3.141815 0.000000 20 H 6.560654 5.306085 6.131049 3.392783 0.000000 21 H 5.323604 3.893213 5.027318 2.154247 1.755674 22 H 5.022312 3.893213 5.027318 2.154247 1.755674 21 22 21 H 0.000000 22 H 1.771820 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 0.516926 1.862425 0.000000 2 6 0 -0.000000 0.446721 0.000000 3 6 0 0.910034 -0.638479 -0.000000 4 6 0 0.457221 -1.958874 -0.000000 5 6 0 -0.906248 -2.214781 -0.000000 6 6 0 -1.825737 -1.177706 -0.000000 7 6 0 -1.357457 0.129499 -0.000000 8 35 0 -2.701758 1.515198 0.000000 9 1 0 -2.888223 -1.375642 -0.000000 10 1 0 -1.255891 -3.239972 -0.000000 11 1 0 1.175481 -2.762092 -0.000000 12 7 0 2.284658 -0.321393 0.000000 13 6 0 3.379714 -1.159271 0.000000 14 6 0 4.718469 -0.442320 0.000000 15 1 0 5.280171 -0.759887 0.879645 16 1 0 5.280171 -0.759887 -0.879645 17 1 0 4.643520 0.646266 0.000000 18 8 0 3.314611 -2.373478 -0.000000 19 1 0 2.500026 0.660900 0.000000 20 1 0 -0.297415 2.580614 0.000000 21 1 0 1.128335 2.066036 0.885910 22 1 0 1.128335 2.066036 -0.885910 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7196230 0.3122323 0.2651230 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 930.8842097047 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= 1.99D-06 NBF= 288 122 NBsUse= 408 1.00D-06 EigRej= 7.99D-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) = -3053.26564282 A.U. after 14 cycles NFock= 14 Conv=0.78D-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 -- -482.82113 -62.47538 -56.29520 -56.29135 -56.29123 Alpha occ. eigenvalues -- -19.10480 -14.36959 -10.29319 -10.23803 -10.23710 Alpha occ. eigenvalues -- -10.20747 -10.18967 -10.18959 -10.18510 -10.18444 Alpha occ. eigenvalues -- -10.17697 -8.69381 -6.52475 -6.51242 -6.51217 Alpha occ. eigenvalues -- -2.63514 -2.63153 -2.63141 -2.62156 -2.62152 Alpha occ. eigenvalues -- -1.05935 -0.96297 -0.88199 -0.81216 -0.79622 Alpha occ. eigenvalues -- -0.76228 -0.73111 -0.70756 -0.65072 -0.61453 Alpha occ. eigenvalues -- -0.57581 -0.55056 -0.50294 -0.49626 -0.47729 Alpha occ. eigenvalues -- -0.47281 -0.45027 -0.44071 -0.42800 -0.42565 Alpha occ. eigenvalues -- -0.41838 -0.41301 -0.40483 -0.37925 -0.37671 Alpha occ. eigenvalues -- -0.36236 -0.33758 -0.30749 -0.29547 -0.27233 Alpha occ. eigenvalues -- -0.25416 -0.23833 Alpha virt. eigenvalues -- -0.03771 -0.02577 -0.02187 -0.01655 0.00669 Alpha virt. eigenvalues -- 0.01598 0.01894 0.03117 0.03155 0.03346 Alpha virt. eigenvalues -- 0.04029 0.04931 0.05088 0.05845 0.06329 Alpha virt. eigenvalues -- 0.06888 0.07433 0.07733 0.07861 0.09215 Alpha virt. eigenvalues -- 0.09664 0.09706 0.10397 0.11521 0.11917 Alpha virt. eigenvalues -- 0.12244 0.13122 0.13224 0.13779 0.15004 Alpha virt. eigenvalues -- 0.15326 0.16225 0.16387 0.16571 0.17075 Alpha virt. eigenvalues -- 0.17238 0.17568 0.18135 0.19078 0.19598 Alpha virt. eigenvalues -- 0.19984 0.20535 0.21276 0.21474 0.21499 Alpha virt. eigenvalues -- 0.22331 0.23196 0.23952 0.23994 0.24010 Alpha virt. eigenvalues -- 0.25102 0.25552 0.26383 0.26787 0.27079 Alpha virt. eigenvalues -- 0.27327 0.28257 0.28647 0.29736 0.29924 Alpha virt. eigenvalues -- 0.30873 0.31634 0.32453 0.33497 0.33713 Alpha virt. eigenvalues -- 0.34442 0.35275 0.36051 0.36587 0.38496 Alpha virt. eigenvalues -- 0.39318 0.40612 0.42348 0.42423 0.44161 Alpha virt. eigenvalues -- 0.45345 0.45961 0.46824 0.47744 0.48563 Alpha virt. eigenvalues -- 0.49568 0.50142 0.51214 0.51228 0.52298 Alpha virt. eigenvalues -- 0.52773 0.53469 0.53920 0.54370 0.55514 Alpha virt. eigenvalues -- 0.57537 0.57588 0.58842 0.59489 0.59890 Alpha virt. eigenvalues -- 0.61303 0.61470 0.61803 0.62248 0.62639 Alpha virt. eigenvalues -- 0.64093 0.64683 0.65739 0.65868 0.67806 Alpha virt. eigenvalues -- 0.68296 0.69617 0.69788 0.70194 0.70442 Alpha virt. eigenvalues -- 0.71458 0.73707 0.74298 0.74837 0.75655 Alpha virt. eigenvalues -- 0.77642 0.78225 0.78840 0.79371 0.79545 Alpha virt. eigenvalues -- 0.82040 0.82446 0.82650 0.83556 0.85816 Alpha virt. eigenvalues -- 0.86522 0.88001 0.88280 0.90476 0.91033 Alpha virt. eigenvalues -- 0.92417 0.94107 0.94763 0.96166 0.97399 Alpha virt. eigenvalues -- 1.00494 1.02553 1.03134 1.06709 1.07368 Alpha virt. eigenvalues -- 1.08132 1.09722 1.10112 1.12801 1.14382 Alpha virt. eigenvalues -- 1.15073 1.16237 1.17318 1.18150 1.18963 Alpha virt. eigenvalues -- 1.19797 1.21963 1.22653 1.24799 1.26188 Alpha virt. eigenvalues -- 1.27631 1.28388 1.29693 1.30688 1.31336 Alpha virt. eigenvalues -- 1.31507 1.33118 1.33640 1.37351 1.38179 Alpha virt. eigenvalues -- 1.39513 1.42837 1.43545 1.44222 1.44884 Alpha virt. eigenvalues -- 1.47358 1.51405 1.52438 1.53896 1.56608 Alpha virt. eigenvalues -- 1.58889 1.60161 1.62411 1.62511 1.69294 Alpha virt. eigenvalues -- 1.69601 1.72096 1.73044 1.74394 1.74461 Alpha virt. eigenvalues -- 1.78120 1.78597 1.82080 1.82711 1.83286 Alpha virt. eigenvalues -- 1.85205 1.87692 1.90239 1.91779 1.92651 Alpha virt. eigenvalues -- 1.92765 1.96231 1.99031 2.00806 2.01593 Alpha virt. eigenvalues -- 2.02541 2.06992 2.10104 2.14519 2.16915 Alpha virt. eigenvalues -- 2.17486 2.19850 2.22736 2.24496 2.25887 Alpha virt. eigenvalues -- 2.30000 2.30507 2.32061 2.32109 2.32588 Alpha virt. eigenvalues -- 2.33322 2.34041 2.35339 2.39945 2.42429 Alpha virt. eigenvalues -- 2.47735 2.52387 2.57104 2.61958 2.63259 Alpha virt. eigenvalues -- 2.64225 2.64903 2.65352 2.68008 2.68712 Alpha virt. eigenvalues -- 2.73176 2.76265 2.78021 2.81414 2.82009 Alpha virt. eigenvalues -- 2.82029 2.82141 2.85133 2.87913 2.88274 Alpha virt. eigenvalues -- 2.91288 2.93973 2.98586 3.00951 3.06035 Alpha virt. eigenvalues -- 3.10154 3.11085 3.13476 3.13485 3.14419 Alpha virt. eigenvalues -- 3.17468 3.18268 3.22486 3.22887 3.24455 Alpha virt. eigenvalues -- 3.27045 3.27403 3.28512 3.29537 3.33036 Alpha virt. eigenvalues -- 3.34532 3.36402 3.38060 3.39320 3.42028 Alpha virt. eigenvalues -- 3.44239 3.46430 3.46456 3.46983 3.48265 Alpha virt. eigenvalues -- 3.49227 3.50302 3.52096 3.52729 3.57914 Alpha virt. eigenvalues -- 3.58109 3.58955 3.61575 3.62365 3.63236 Alpha virt. eigenvalues -- 3.65626 3.66707 3.69009 3.71442 3.72250 Alpha virt. eigenvalues -- 3.74437 3.77931 3.79588 3.81899 3.84110 Alpha virt. eigenvalues -- 3.90030 3.90845 3.92806 3.94435 3.95927 Alpha virt. eigenvalues -- 3.99469 4.05845 4.06988 4.19060 4.19321 Alpha virt. eigenvalues -- 4.19634 4.22039 4.27174 4.33424 4.35735 Alpha virt. eigenvalues -- 4.37498 4.53700 4.62195 4.75111 4.84009 Alpha virt. eigenvalues -- 4.97100 5.05139 5.07616 5.08393 5.12652 Alpha virt. eigenvalues -- 5.28043 5.33861 5.41933 5.56480 5.73996 Alpha virt. eigenvalues -- 6.12565 6.19724 6.24767 6.27121 6.42450 Alpha virt. eigenvalues -- 6.44283 6.82654 6.92097 6.98479 7.06232 Alpha virt. eigenvalues -- 7.24676 7.30321 7.56595 7.70028 7.89777 Alpha virt. eigenvalues -- 23.62516 23.91299 23.96159 24.01337 24.07580 Alpha virt. eigenvalues -- 24.09611 24.11456 24.17701 24.23202 35.70489 Alpha virt. eigenvalues -- 48.12260 50.05237 289.77381 289.90975 290.11996 Alpha virt. eigenvalues -- 1020.96338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.205179 -0.281975 -0.236382 -0.195922 0.198019 -0.176755 2 C -0.281975 8.260078 0.932745 -0.922729 0.384098 -1.656360 3 C -0.236382 0.932745 7.192677 0.019100 -1.106703 -0.208013 4 C -0.195922 -0.922729 0.019100 6.825252 -0.750812 0.128982 5 C 0.198019 0.384098 -1.106703 -0.750812 7.028997 0.335564 6 C -0.176755 -1.656360 -0.208013 0.128982 0.335564 6.872791 7 C -0.023776 -0.669709 -0.213832 0.346639 -0.282005 0.533298 8 Br 0.047553 0.109751 0.001617 -0.021551 0.030057 0.093422 9 H -0.005439 -0.036119 0.002702 0.029530 -0.038941 0.471977 10 H 0.000764 0.013486 0.013562 -0.061416 0.414768 -0.050549 11 H -0.000344 0.001599 -0.073544 0.433248 -0.034606 0.013722 12 N 0.031214 -0.167366 -0.063646 0.021924 0.043121 0.016870 13 C -0.005678 -0.098894 0.005099 -0.058763 -0.057804 0.037299 14 C -0.008901 -0.020535 -0.222931 0.072088 0.036372 0.004411 15 H -0.000832 0.000788 -0.007919 0.001547 0.000189 0.000068 16 H -0.000832 0.000788 -0.007919 0.001547 0.000189 0.000068 17 H 0.004904 -0.004052 0.026612 -0.003562 -0.000305 -0.000017 18 O -0.003473 0.002855 -0.358145 0.135343 0.083109 0.006089 19 H -0.014837 0.004471 -0.072932 0.024541 -0.001587 0.003901 20 H 0.422359 0.016230 0.005193 -0.006145 -0.000272 -0.016124 21 H 0.395112 -0.055672 0.000246 0.002647 0.000094 0.001257 22 H 0.395112 -0.055672 0.000246 0.002647 0.000094 0.001257 7 8 9 10 11 12 1 C -0.023776 0.047553 -0.005439 0.000764 -0.000344 0.031214 2 C -0.669709 0.109751 -0.036119 0.013486 0.001599 -0.167366 3 C -0.213832 0.001617 0.002702 0.013562 -0.073544 -0.063646 4 C 0.346639 -0.021551 0.029530 -0.061416 0.433248 0.021924 5 C -0.282005 0.030057 -0.038941 0.414768 -0.034606 0.043121 6 C 0.533298 0.093422 0.471977 -0.050549 0.013722 0.016870 7 C 6.189600 -0.163113 -0.083501 0.005103 0.009912 0.016544 8 Br -0.163113 35.013037 -0.008744 -0.000578 -0.000137 0.000099 9 H -0.083501 -0.008744 0.559579 -0.005985 -0.000296 0.000347 10 H 0.005103 -0.000578 -0.005985 0.582987 -0.004766 -0.000424 11 H 0.009912 -0.000137 -0.000296 -0.004766 0.504124 -0.007076 12 N 0.016544 0.000099 0.000347 -0.000424 -0.007076 6.727870 13 C 0.024879 -0.001064 0.000003 0.001685 0.003625 0.397557 14 C 0.018013 -0.000039 -0.000004 0.000213 0.001894 -0.068263 15 H -0.000195 0.000003 -0.000000 0.000000 -0.000002 0.001315 16 H -0.000195 0.000003 -0.000000 0.000000 -0.000002 0.001315 17 H 0.000040 -0.000052 -0.000000 -0.000000 0.000029 -0.005074 18 O 0.010374 0.000112 0.000010 -0.000046 -0.004221 0.022490 19 H 0.004771 0.000133 0.000005 0.000031 -0.000150 0.363911 20 H -0.050470 0.007981 -0.000014 -0.000000 0.000021 0.001193 21 H 0.009017 0.000966 0.000020 -0.000002 -0.000017 -0.000635 22 H 0.009017 0.000966 0.000020 -0.000002 -0.000017 -0.000635 13 14 15 16 17 18 1 C -0.005678 -0.008901 -0.000832 -0.000832 0.004904 -0.003473 2 C -0.098894 -0.020535 0.000788 0.000788 -0.004052 0.002855 3 C 0.005099 -0.222931 -0.007919 -0.007919 0.026612 -0.358145 4 C -0.058763 0.072088 0.001547 0.001547 -0.003562 0.135343 5 C -0.057804 0.036372 0.000189 0.000189 -0.000305 0.083109 6 C 0.037299 0.004411 0.000068 0.000068 -0.000017 0.006089 7 C 0.024879 0.018013 -0.000195 -0.000195 0.000040 0.010374 8 Br -0.001064 -0.000039 0.000003 0.000003 -0.000052 0.000112 9 H 0.000003 -0.000004 -0.000000 -0.000000 -0.000000 0.000010 10 H 0.001685 0.000213 0.000000 0.000000 -0.000000 -0.000046 11 H 0.003625 0.001894 -0.000002 -0.000002 0.000029 -0.004221 12 N 0.397557 -0.068263 0.001315 0.001315 -0.005074 0.022490 13 C 5.048017 -0.239645 -0.028632 -0.028632 -0.053973 0.430616 14 C -0.239645 5.796490 0.409331 0.409331 0.386741 0.008272 15 H -0.028632 0.409331 0.525618 -0.024247 -0.027647 -0.000234 16 H -0.028632 0.409331 -0.024247 0.525618 -0.027647 -0.000234 17 H -0.053973 0.386741 -0.027647 -0.027647 0.580704 0.006034 18 O 0.430616 0.008272 -0.000234 -0.000234 0.006034 8.127394 19 H -0.037234 0.038252 -0.000788 -0.000788 0.007525 0.005588 20 H 0.000112 0.000870 0.000000 0.000000 -0.000018 0.000006 21 H 0.001281 -0.000978 -0.000039 0.000021 -0.000017 -0.000045 22 H 0.001281 -0.000978 0.000021 -0.000039 -0.000017 -0.000045 19 20 21 22 1 C -0.014837 0.422359 0.395112 0.395112 2 C 0.004471 0.016230 -0.055672 -0.055672 3 C -0.072932 0.005193 0.000246 0.000246 4 C 0.024541 -0.006145 0.002647 0.002647 5 C -0.001587 -0.000272 0.000094 0.000094 6 C 0.003901 -0.016124 0.001257 0.001257 7 C 0.004771 -0.050470 0.009017 0.009017 8 Br 0.000133 0.007981 0.000966 0.000966 9 H 0.000005 -0.000014 0.000020 0.000020 10 H 0.000031 -0.000000 -0.000002 -0.000002 11 H -0.000150 0.000021 -0.000017 -0.000017 12 N 0.363911 0.001193 -0.000635 -0.000635 13 C -0.037234 0.000112 0.001281 0.001281 14 C 0.038252 0.000870 -0.000978 -0.000978 15 H -0.000788 0.000000 -0.000039 0.000021 16 H -0.000788 0.000000 0.000021 -0.000039 17 H 0.007525 -0.000018 -0.000017 -0.000017 18 O 0.005588 0.000006 -0.000045 -0.000045 19 H 0.464690 -0.000277 0.001509 0.001509 20 H -0.000277 0.498274 -0.018993 -0.018993 21 H 0.001509 -0.018993 0.575780 -0.048134 22 H 0.001509 -0.018993 -0.048134 0.575780 Mulliken charges: 1 1 C -0.745070 2 C 0.242195 3 C 0.372167 4 C -0.024133 5 C -0.281636 6 C -0.413160 7 C 0.309590 8 Br -0.110423 9 H 0.114850 10 H 0.091170 11 H 0.157003 12 N -0.332649 13 C 0.658865 14 C -0.620005 15 H 0.151653 16 H 0.151653 17 H 0.109794 18 O -0.471850 19 H 0.207757 20 H 0.159068 21 H 0.136580 22 H 0.136580 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.312841 2 C 0.242195 3 C 0.372167 4 C 0.132870 5 C -0.190466 6 C -0.298310 7 C 0.309590 8 Br -0.110423 12 N -0.124893 13 C 0.658865 14 C -0.206905 18 O -0.471850 Electronic spatial extent (au): = 3704.0172 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5795 Y= 2.5867 Z= 0.0000 Tot= 3.0308 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.4584 YY= -87.7561 ZZ= -86.5120 XY= 14.2872 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1171 YY= -3.1806 ZZ= -1.9365 XY= 14.2872 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.9296 YYY= 58.4719 ZZZ= 0.0000 XYY= -57.8440 XXY= 42.6023 XXZ= -0.0000 XZZ= -16.5356 YZZ= 16.7885 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2917.3956 YYYY= -1204.9248 ZZZZ= -111.8994 XXXY= 498.5887 XXXZ= -0.0000 YYYX= 495.7259 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -810.8374 XXZZ= -535.9252 YYZZ= -227.5654 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 129.6996 N-N= 9.308842097047D+02 E-N=-9.129978011466D+03 KE= 3.048453569878D+03 Symmetry A' KE= 2.654464103035D+03 Symmetry A" KE= 3.939894668428D+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 -0.000007484 -0.000000000 -0.000016581 2 6 0.000010840 -0.000000000 0.000013354 3 6 0.000056268 -0.000000000 -0.000054193 4 6 -0.000011473 -0.000000000 -0.000015630 5 6 0.000031230 -0.000000000 0.000015940 6 6 -0.000031873 -0.000000000 -0.000029155 7 6 -0.000020100 -0.000000000 0.000028930 8 35 0.000008399 -0.000000000 0.000011679 9 1 0.000002793 -0.000000000 0.000005998 10 1 -0.000002215 -0.000000000 -0.000003066 11 1 -0.000007073 -0.000000000 0.000005144 12 7 -0.000119827 -0.000000000 0.000031142 13 6 0.000072817 0.000000000 -0.000051488 14 6 0.000017269 0.000000000 0.000001888 15 1 -0.000013367 -0.000006532 -0.000008618 16 1 -0.000013367 0.000006532 -0.000008618 17 1 -0.000000930 -0.000000000 0.000024016 18 8 -0.000011097 -0.000000000 0.000053686 19 1 0.000000575 -0.000000000 -0.000008279 20 1 0.000008069 0.000000000 0.000005442 21 1 0.000015271 -0.000003490 -0.000000795 22 1 0.000015271 0.000003490 -0.000000795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119827 RMS 0.000024679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074709 RMS 0.000015557 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 --- 0.00519 0.00672 0.01125 0.01468 0.01550 Eigenvalues --- 0.01760 0.01888 0.01972 0.01998 0.02195 Eigenvalues --- 0.02200 0.02202 0.02253 0.02256 0.02266 Eigenvalues --- 0.06803 0.07068 0.07125 0.07580 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16833 Eigenvalues --- 0.22000 0.22081 0.23490 0.24904 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.30497 Eigenvalues --- 0.31641 0.34185 0.34185 0.34679 0.34705 Eigenvalues --- 0.34705 0.35303 0.35614 0.35902 0.36295 Eigenvalues --- 0.41014 0.42764 0.43889 0.45427 0.46713 Eigenvalues --- 0.46955 0.47199 0.47824 0.49316 0.97200 RFO step: Lambda=-8.08984738D-08 EMin= 5.19299100D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024566 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.94D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84806 0.00001 0.00000 0.00004 0.00004 2.84810 R2 2.05185 -0.00001 0.00000 -0.00003 -0.00003 2.05183 R3 2.07019 0.00000 0.00000 0.00001 0.00001 2.07020 R4 2.07019 0.00000 0.00000 0.00001 0.00001 2.07020 R5 2.67636 -0.00003 0.00000 -0.00007 -0.00007 2.67629 R6 2.63433 0.00003 0.00000 0.00007 0.00007 2.63441 R7 2.63783 -0.00001 0.00000 -0.00002 -0.00002 2.63781 R8 2.66588 -0.00007 0.00000 -0.00017 -0.00017 2.66571 R9 2.62157 -0.00001 0.00000 -0.00002 -0.00002 2.62156 R10 2.03623 -0.00000 0.00000 -0.00001 -0.00001 2.03622 R11 2.61915 0.00002 0.00000 0.00004 0.00004 2.61920 R12 2.04690 -0.00000 0.00000 -0.00001 -0.00001 2.04689 R13 2.62398 -0.00001 0.00000 -0.00003 -0.00003 2.62395 R14 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R15 3.64835 -0.00001 0.00000 -0.00008 -0.00008 3.64827 R16 2.60562 0.00005 0.00000 0.00010 0.00010 2.60573 R17 1.90036 0.00001 0.00000 0.00002 0.00002 1.90037 R18 2.86982 -0.00001 0.00000 -0.00004 -0.00004 2.86978 R19 2.29781 0.00005 0.00000 0.00005 0.00005 2.29786 R20 2.06156 -0.00001 0.00000 -0.00004 -0.00004 2.06152 R21 2.06156 -0.00001 0.00000 -0.00004 -0.00004 2.06152 R22 2.06200 -0.00002 0.00000 -0.00006 -0.00006 2.06194 A1 1.94344 0.00000 0.00000 0.00006 0.00006 1.94350 A2 1.94552 -0.00000 0.00000 -0.00004 -0.00004 1.94548 A3 1.94552 -0.00000 0.00000 -0.00004 -0.00004 1.94548 A4 1.87093 0.00001 0.00000 0.00008 0.00008 1.87101 A5 1.87093 0.00001 0.00000 0.00008 0.00008 1.87101 A6 1.88382 -0.00001 0.00000 -0.00013 -0.00013 1.88369 A7 2.09367 -0.00005 0.00000 -0.00021 -0.00021 2.09345 A8 2.15046 0.00005 0.00000 0.00020 0.00020 2.15066 A9 2.03906 0.00000 0.00000 0.00001 0.00001 2.03907 A10 2.11339 0.00000 0.00000 -0.00001 -0.00001 2.11338 A11 2.04192 -0.00002 0.00000 -0.00006 -0.00006 2.04187 A12 2.12787 0.00001 0.00000 0.00006 0.00006 2.12794 A13 2.08670 0.00001 0.00000 0.00003 0.00003 2.08672 A14 2.08161 0.00000 0.00000 0.00004 0.00004 2.08164 A15 2.11488 -0.00001 0.00000 -0.00006 -0.00006 2.11482 A16 2.11064 -0.00000 0.00000 -0.00001 -0.00001 2.11063 A17 2.08501 0.00000 0.00000 0.00001 0.00001 2.08502 A18 2.08754 -0.00000 0.00000 -0.00001 -0.00001 2.08753 A19 2.07223 -0.00001 0.00000 -0.00002 -0.00002 2.07221 A20 2.11198 -0.00000 0.00000 -0.00003 -0.00003 2.11195 A21 2.09897 0.00001 0.00000 0.00005 0.00005 2.09902 A22 2.14435 -0.00000 0.00000 -0.00000 -0.00000 2.14435 A23 2.11146 0.00001 0.00000 0.00005 0.00005 2.11152 A24 2.02737 -0.00001 0.00000 -0.00005 -0.00005 2.02732 A25 2.26176 0.00000 0.00000 0.00001 0.00001 2.26177 A26 2.01334 0.00000 0.00000 0.00000 0.00000 2.01334 A27 2.00809 -0.00000 0.00000 -0.00001 -0.00001 2.00807 A28 1.99680 -0.00001 0.00000 -0.00005 -0.00005 1.99675 A29 2.17035 -0.00002 0.00000 -0.00010 -0.00010 2.17026 A30 2.11603 0.00004 0.00000 0.00014 0.00014 2.11618 A31 1.89280 0.00001 0.00000 0.00006 0.00006 1.89286 A32 1.89280 0.00001 0.00000 0.00006 0.00006 1.89286 A33 1.99373 -0.00002 0.00000 -0.00017 -0.00017 1.99356 A34 1.87582 0.00001 0.00000 0.00011 0.00011 1.87593 A35 1.90263 0.00000 0.00000 -0.00003 -0.00003 1.90260 A36 1.90263 0.00000 0.00000 -0.00003 -0.00003 1.90260 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 -1.05314 0.00001 0.00000 0.00011 0.00011 -1.05303 D4 2.08845 0.00001 0.00000 0.00011 0.00011 2.08857 D5 1.05314 -0.00001 0.00000 -0.00011 -0.00011 1.05303 D6 -2.08845 -0.00001 0.00000 -0.00011 -0.00011 -2.08857 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 2.12559 -0.00001 0.00000 -0.00010 -0.00010 2.12548 D40 -2.12559 0.00001 0.00000 0.00010 0.00010 -2.12548 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -1.01601 -0.00001 0.00000 -0.00010 -0.00010 -1.01611 D43 1.01601 0.00001 0.00000 0.00010 0.00010 1.01611 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001046 0.001800 YES RMS Displacement 0.000246 0.001200 YES Predicted change in Energy=-4.044924D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5071 -DE/DX = 0.0 ! ! R2 R(1,20) 1.0858 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0955 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0955 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4163 -DE/DX = 0.0 ! ! R6 R(2,7) 1.394 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3959 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4107 -DE/DX = -0.0001 ! ! R9 R(4,5) 1.3873 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0775 -DE/DX = 0.0 ! ! R11 R(5,6) 1.386 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0832 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3885 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0808 -DE/DX = 0.0 ! ! R15 R(7,8) 1.9306 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3788 -DE/DX = 0.0001 ! ! R17 R(12,19) 1.0056 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5186 -DE/DX = 0.0 ! ! R19 R(13,18) 1.216 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0909 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0909 -DE/DX = 0.0 ! ! R22 R(14,17) 1.0912 -DE/DX = 0.0 ! ! A1 A(2,1,20) 111.3509 -DE/DX = 0.0 ! ! A2 A(2,1,21) 111.4699 -DE/DX = 0.0 ! ! A3 A(2,1,22) 111.4699 -DE/DX = 0.0 ! ! A4 A(20,1,21) 107.1962 -DE/DX = 0.0 ! ! A5 A(20,1,22) 107.1962 -DE/DX = 0.0 ! ! A6 A(21,1,22) 107.9349 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.9582 -DE/DX = -0.0001 ! ! A8 A(1,2,7) 123.2123 -DE/DX = 0.0 ! ! A9 A(3,2,7) 116.8294 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.0885 -DE/DX = 0.0 ! ! A11 A(2,3,12) 116.9935 -DE/DX = 0.0 ! ! A12 A(4,3,12) 121.918 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.5588 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.2672 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.1739 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.9307 -DE/DX = 0.0 ! ! A17 A(4,5,10) 119.462 -DE/DX = 0.0 ! ! A18 A(6,5,10) 119.6073 -DE/DX = 0.0 ! ! A19 A(5,6,7) 118.7302 -DE/DX = 0.0 ! ! A20 A(5,6,9) 121.0078 -DE/DX = 0.0 ! ! A21 A(7,6,9) 120.2621 -DE/DX = 0.0 ! ! A22 A(2,7,6) 122.8624 -DE/DX = 0.0 ! ! A23 A(2,7,8) 120.9779 -DE/DX = 0.0 ! ! A24 A(6,7,8) 116.1597 -DE/DX = 0.0 ! ! A25 A(3,12,13) 129.5894 -DE/DX = 0.0 ! ! A26 A(3,12,19) 115.3557 -DE/DX = 0.0 ! ! A27 A(13,12,19) 115.0548 -DE/DX = 0.0 ! ! A28 A(12,13,14) 114.4081 -DE/DX = 0.0 ! ! A29 A(12,13,18) 124.3521 -DE/DX = 0.0 ! ! A30 A(14,13,18) 121.2398 -DE/DX = 0.0 ! ! A31 A(13,14,15) 108.4493 -DE/DX = 0.0 ! ! A32 A(13,14,16) 108.4493 -DE/DX = 0.0 ! ! A33 A(13,14,17) 114.2321 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.4767 -DE/DX = 0.0 ! ! A35 A(15,14,17) 109.0126 -DE/DX = 0.0 ! ! A36 A(16,14,17) 109.0126 -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) -60.3405 -DE/DX = 0.0 ! ! D4 D(21,1,2,7) 119.6595 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) 60.3405 -DE/DX = 0.0 ! ! D6 D(22,1,2,7) -119.6595 -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) 121.7871 -DE/DX = 0.0 ! ! D40 D(12,13,14,16) -121.7871 -DE/DX = 0.0 ! ! D41 D(12,13,14,17) 0.0 -DE/DX = 0.0 ! ! D42 D(18,13,14,15) -58.2129 -DE/DX = 0.0 ! ! D43 D(18,13,14,16) 58.2129 -DE/DX = 0.0 ! ! D44 D(18,13,14,17) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 1.507127 3 6 0 1.227042 0.000000 2.214368 4 6 0 1.254576 0.000000 3.609977 5 6 0 0.061588 -0.000000 4.318013 6 6 0 -1.157829 -0.000000 3.659221 7 6 0 -1.166310 -0.000000 2.270697 8 35 0 -2.904343 -0.000000 1.430134 9 1 0 -2.087974 -0.000000 4.209571 10 1 0 0.084783 -0.000000 5.400939 11 1 0 2.204761 0.000000 4.118116 12 7 0 2.409524 0.000000 1.445037 13 6 0 3.725536 0.000000 1.856498 14 6 0 4.737176 0.000000 0.723860 15 1 0 5.373727 0.879645 0.829506 16 1 0 5.373727 -0.879645 0.829506 17 1 0 4.293402 0.000000 -0.272986 18 8 0 4.080840 0.000000 3.019381 19 1 0 2.274913 0.000000 0.448461 20 1 0 -1.011273 -0.000000 -0.395315 21 1 0 0.504485 0.885910 -0.400966 22 1 0 0.504485 -0.885910 -0.400966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507127 0.000000 3 C 2.531611 1.416270 0.000000 4 C 3.821765 2.448661 1.395881 0.000000 5 C 4.318453 2.811562 2.404913 1.387277 0.000000 6 C 3.838029 2.443784 2.788406 2.412907 1.385996 7 C 2.552713 1.394030 2.394015 2.766651 2.387308 8 Br 3.237359 2.905364 4.205159 4.695564 4.139637 9 H 4.698949 3.415090 3.869130 3.395903 2.152296 10 H 5.401605 3.894736 3.385113 2.139150 1.083174 11 H 4.671173 3.417344 2.140139 1.077524 2.152475 12 N 2.809615 2.410324 1.410721 2.453746 3.710364 13 C 4.162475 3.741881 2.523994 3.029906 4.414020 14 C 4.792161 4.801494 3.813483 4.523071 5.897378 15 H 5.508066 5.487247 4.459441 5.046999 6.415783 16 H 5.508066 5.487247 4.459441 5.046999 6.415783 17 H 4.302071 4.647806 3.948353 4.930706 6.243839 18 O 5.076408 4.352030 2.965166 2.887313 4.223841 19 H 2.318695 2.509184 2.053402 3.322088 4.457829 20 H 1.085793 2.154520 3.438094 4.601785 4.833890 21 H 1.095498 2.163367 2.854276 4.175540 4.821800 22 H 1.095498 2.163367 2.854276 4.175540 4.821800 6 7 8 9 10 6 C 0.000000 7 C 1.388550 0.000000 8 Br 2.831808 1.930623 0.000000 9 H 1.080766 2.146788 2.896847 0.000000 10 H 2.139548 3.371001 4.970127 2.477949 0.000000 11 H 3.393758 3.844097 5.773057 4.293709 2.477890 12 N 4.198645 3.669919 5.313888 5.279218 4.588418 13 C 5.205484 4.909350 6.643574 6.271671 5.081155 14 C 6.585395 6.102774 7.674089 7.663736 6.596956 15 H 7.172327 6.754472 8.346315 8.238664 7.045899 16 H 7.172327 6.754472 8.346315 8.238664 7.045899 17 H 6.721470 6.023186 7.396496 7.798415 7.064410 18 O 5.277599 5.300294 7.163692 6.282581 4.651913 19 H 4.700287 3.893913 5.271468 5.760272 5.415137 20 H 4.057183 2.670516 2.629825 4.729086 5.898974 21 H 4.475851 3.273251 3.969619 5.363090 5.884139 22 H 4.475851 3.273251 3.969619 5.363090 5.884139 11 12 13 14 15 11 H 0.000000 12 N 2.680911 0.000000 13 C 2.725376 1.378835 0.000000 14 C 4.234868 2.436813 1.518646 0.000000 15 H 4.650922 3.152642 2.131905 1.090932 0.000000 16 H 4.650922 3.152642 2.131905 1.090932 1.759290 17 H 4.862530 2.549627 2.203900 1.091163 1.776616 18 O 2.174142 2.296052 1.215951 2.387508 2.690888 19 H 3.670326 1.005626 2.021602 2.477616 3.243704 20 H 5.542015 3.884423 5.244809 5.856383 6.560654 21 H 4.908959 2.796737 4.031892 4.468304 5.022312 22 H 4.908959 2.796737 4.031892 4.468304 5.323604 16 17 18 19 20 16 H 0.000000 17 H 1.776616 0.000000 18 O 2.690888 3.299221 0.000000 19 H 3.243704 2.143544 3.141815 0.000000 20 H 6.560654 5.306085 6.131049 3.392783 0.000000 21 H 5.323604 3.893213 5.027318 2.154247 1.755674 22 H 5.022312 3.893213 5.027318 2.154247 1.755674 21 22 21 H 0.000000 22 H 1.771820 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 0.516926 1.862425 0.000000 2 6 0 -0.000000 0.446721 0.000000 3 6 0 0.910034 -0.638479 -0.000000 4 6 0 0.457221 -1.958874 -0.000000 5 6 0 -0.906248 -2.214781 -0.000000 6 6 0 -1.825737 -1.177706 -0.000000 7 6 0 -1.357457 0.129499 0.000000 8 35 0 -2.701758 1.515198 0.000000 9 1 0 -2.888223 -1.375642 0.000000 10 1 0 -1.255891 -3.239972 -0.000000 11 1 0 1.175481 -2.762092 -0.000000 12 7 0 2.284658 -0.321393 -0.000000 13 6 0 3.379714 -1.159271 -0.000000 14 6 0 4.718469 -0.442320 -0.000000 15 1 0 5.280171 -0.759887 0.879645 16 1 0 5.280171 -0.759887 -0.879645 17 1 0 4.643520 0.646266 -0.000000 18 8 0 3.314611 -2.373478 -0.000000 19 1 0 2.500026 0.660900 -0.000000 20 1 0 -0.297415 2.580614 0.000000 21 1 0 1.128335 2.066036 0.885910 22 1 0 1.128335 2.066036 -0.885910 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7196230 0.3122323 0.2651230 B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 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 Br,7,B7,6,A6,5,D5,0 H,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=1.50712651 B2=1.41627007 B3=1.39588057 B4=1.38727651 B5=1.38599588 B6=1.38854999 B7=1.93062273 B8=1.08076619 B9=1.08317409 B10=1.07752402 B11=1.41072133 B12=1.37883545 B13=1.51864582 B14=1.09093229 B15=1.09093229 B16=1.09116306 B17=1.21595108 B18=1.00562563 B19=1.08579312 B20=1.09549757 B21=1.09549757 A1=119.9582476 A2=121.0884936 A3=119.5588357 A4=120.9306926 A5=118.7301917 A6=116.1597062 A7=121.0077575 A8=119.6072642 A9=121.1739424 A10=121.918043 A11=129.5894482 A12=114.4080564 A13=108.4493106 A14=108.4493106 A15=114.2320779 A16=121.2397988 A17=115.3557158 A18=111.3509169 A19=111.4699041 A20=111.4699041 D1=180. D2=0. D3=0. D4=0. D5=180. D6=180. D7=180. D8=180. D9=180. D10=0. D11=180. D12=121.7871037 D13=-121.7871037 D14=0. D15=-58.2128963 D16=180. D17=180. D18=-60.34048893 D19=60.34048893 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C9H10Br1N1O1\ANZOVINO\2 6-May-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C9H10ONBr 3-bromo-2-met hylacetanilide\\0,1\C,0.,0.,0.\C,0.,0.,1.507126506\C,1.2270415669,0.,2 .214367565\C,1.2545756388,0.,3.6099765516\C,0.0615878376,0.,4.31801342 42\C,-1.1578288988,0.,3.6592210444\C,-1.1663101913,0.,2.2706969586\Br, -2.9043432063,0.,1.4301344301\H,-2.0879743731,0.,4.2095708894\H,0.0847 831712,0.,5.4009391326\H,2.2047607975,0.,4.1181164776\N,2.4095240533,0 .,1.4450367888\C,3.7255357319,0.,1.8564981465\C,4.7371758783,0.,0.7238 599276\H,5.3737265612,0.8796449997,0.8295063372\H,5.3737265612,-0.8796 449997,0.8295063372\H,4.2934015815,0.,-0.2729857002\O,4.0808400725,0., 3.0193807133\H,2.2749132879,0.,0.4484612244\H,-1.0112730229,0.,-0.3953 145291\H,0.5044847556,0.8859099998,-0.4009657544\H,0.5044847556,-0.885 9099998,-0.4009657544\\Version=ES64L-G16RevC.01\State=1-A'\HF=-3053.26 56428\RMSD=7.837e-09\RMSF=2.468e-05\Dipole=0.2346734,0.,-1.1690851\Qua drupole=-3.7658722,-1.4397434,5.2056156,0.,-10.1105985,0.\PG=CS [SG(C9 H6Br1N1O1),X(H4)]\\@ The archive entry for this job was punched. AN AIRPLANE IS A COLLECTION OF SPARE PARTS FLYING IN CLOSE FORMATION. Job cpu time: 0 days 0 hours 15 minutes 53.8 seconds. Elapsed time: 0 days 0 hours 1 minutes 0.9 seconds. File lengths (MBytes): RWF= 92 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Tue May 26 14:09:43 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-1704971/385285/Gau-316913.chk" ------------------------------------- C9H10ONBr 3-bromo-2-methylacetanilide ------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. C,0,0.,0.,1.507126506 C,0,1.2270415669,0.,2.214367565 C,0,1.2545756388,0.,3.6099765516 C,0,0.0615878376,0.,4.3180134242 C,0,-1.1578288988,0.,3.6592210444 C,0,-1.1663101913,0.,2.2706969586 Br,0,-2.9043432063,0.,1.4301344301 H,0,-2.0879743731,0.,4.2095708894 H,0,0.0847831712,0.,5.4009391326 H,0,2.2047607975,0.,4.1181164776 N,0,2.4095240533,0.,1.4450367888 C,0,3.7255357319,0.,1.8564981465 C,0,4.7371758783,0.,0.7238599276 H,0,5.3737265612,0.8796449997,0.8295063372 H,0,5.3737265612,-0.8796449997,0.8295063372 H,0,4.2934015815,0.,-0.2729857002 O,0,4.0808400725,0.,3.0193807133 H,0,2.2749132879,0.,0.4484612244 H,0,-1.0112730229,0.,-0.3953145291 H,0,0.5044847556,0.8859099998,-0.4009657544 H,0,0.5044847556,-0.8859099998,-0.4009657544 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5071 calculate D2E/DX2 analytically ! ! R2 R(1,20) 1.0858 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0955 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0955 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4163 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.394 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3959 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.4107 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3873 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0775 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.386 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0832 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3885 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0808 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.9306 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.3788 calculate D2E/DX2 analytically ! ! R17 R(12,19) 1.0056 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5186 calculate D2E/DX2 analytically ! ! R19 R(13,18) 1.216 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.0909 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.0909 calculate D2E/DX2 analytically ! ! R22 R(14,17) 1.0912 calculate D2E/DX2 analytically ! ! A1 A(2,1,20) 111.3509 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 111.4699 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 111.4699 calculate D2E/DX2 analytically ! ! A4 A(20,1,21) 107.1962 calculate D2E/DX2 analytically ! ! A5 A(20,1,22) 107.1962 calculate D2E/DX2 analytically ! ! A6 A(21,1,22) 107.9349 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.9582 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 123.2123 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 116.8294 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.0885 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 116.9935 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 121.918 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 119.5588 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 119.2672 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 121.1739 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.9307 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 119.462 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 119.6073 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 118.7302 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 121.0078 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 120.2621 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 122.8624 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 120.9779 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 116.1597 calculate D2E/DX2 analytically ! ! A25 A(3,12,13) 129.5894 calculate D2E/DX2 analytically ! ! A26 A(3,12,19) 115.3557 calculate D2E/DX2 analytically ! ! A27 A(13,12,19) 115.0548 calculate D2E/DX2 analytically ! ! A28 A(12,13,14) 114.4081 calculate D2E/DX2 analytically ! ! A29 A(12,13,18) 124.3521 calculate D2E/DX2 analytically ! ! A30 A(14,13,18) 121.2398 calculate D2E/DX2 analytically ! ! A31 A(13,14,15) 108.4493 calculate D2E/DX2 analytically ! ! A32 A(13,14,16) 108.4493 calculate D2E/DX2 analytically ! ! A33 A(13,14,17) 114.2321 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 107.4767 calculate D2E/DX2 analytically ! ! A35 A(15,14,17) 109.0126 calculate D2E/DX2 analytically ! ! A36 A(16,14,17) 109.0126 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) -60.3405 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,7) 119.6595 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,3) 60.3405 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,7) -119.6595 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) 121.7871 calculate D2E/DX2 analytically ! ! D40 D(12,13,14,16) -121.7871 calculate D2E/DX2 analytically ! ! D41 D(12,13,14,17) 0.0 calculate D2E/DX2 analytically ! ! D42 D(18,13,14,15) -58.2129 calculate D2E/DX2 analytically ! ! D43 D(18,13,14,16) 58.2129 calculate D2E/DX2 analytically ! ! D44 D(18,13,14,17) 180.0 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 0.000000 0.000000 0.000000 2 6 0 0.000000 -0.000000 1.507127 3 6 0 1.227042 0.000000 2.214368 4 6 0 1.254576 0.000000 3.609977 5 6 0 0.061588 -0.000000 4.318013 6 6 0 -1.157829 -0.000000 3.659221 7 6 0 -1.166310 -0.000000 2.270697 8 35 0 -2.904343 -0.000000 1.430134 9 1 0 -2.087974 -0.000000 4.209571 10 1 0 0.084783 -0.000000 5.400939 11 1 0 2.204761 0.000000 4.118116 12 7 0 2.409524 0.000000 1.445037 13 6 0 3.725536 0.000000 1.856498 14 6 0 4.737176 0.000000 0.723860 15 1 0 5.373727 0.879645 0.829506 16 1 0 5.373727 -0.879645 0.829506 17 1 0 4.293402 0.000000 -0.272986 18 8 0 4.080840 0.000000 3.019381 19 1 0 2.274913 0.000000 0.448461 20 1 0 -1.011273 -0.000000 -0.395315 21 1 0 0.504485 0.885910 -0.400966 22 1 0 0.504485 -0.885910 -0.400966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507127 0.000000 3 C 2.531611 1.416270 0.000000 4 C 3.821765 2.448661 1.395881 0.000000 5 C 4.318453 2.811562 2.404913 1.387277 0.000000 6 C 3.838029 2.443784 2.788406 2.412907 1.385996 7 C 2.552713 1.394030 2.394015 2.766651 2.387308 8 Br 3.237359 2.905364 4.205159 4.695564 4.139637 9 H 4.698949 3.415090 3.869130 3.395903 2.152296 10 H 5.401605 3.894736 3.385113 2.139150 1.083174 11 H 4.671173 3.417344 2.140139 1.077524 2.152475 12 N 2.809615 2.410324 1.410721 2.453746 3.710364 13 C 4.162475 3.741881 2.523994 3.029906 4.414020 14 C 4.792161 4.801494 3.813483 4.523071 5.897378 15 H 5.508066 5.487247 4.459441 5.046999 6.415783 16 H 5.508066 5.487247 4.459441 5.046999 6.415783 17 H 4.302071 4.647806 3.948353 4.930706 6.243839 18 O 5.076408 4.352030 2.965166 2.887313 4.223841 19 H 2.318695 2.509184 2.053402 3.322088 4.457829 20 H 1.085793 2.154520 3.438094 4.601785 4.833890 21 H 1.095498 2.163367 2.854276 4.175540 4.821800 22 H 1.095498 2.163367 2.854276 4.175540 4.821800 6 7 8 9 10 6 C 0.000000 7 C 1.388550 0.000000 8 Br 2.831808 1.930623 0.000000 9 H 1.080766 2.146788 2.896847 0.000000 10 H 2.139548 3.371001 4.970127 2.477949 0.000000 11 H 3.393758 3.844097 5.773057 4.293709 2.477890 12 N 4.198645 3.669919 5.313888 5.279218 4.588418 13 C 5.205484 4.909350 6.643574 6.271671 5.081155 14 C 6.585395 6.102774 7.674089 7.663736 6.596956 15 H 7.172327 6.754472 8.346315 8.238664 7.045899 16 H 7.172327 6.754472 8.346315 8.238664 7.045899 17 H 6.721470 6.023186 7.396496 7.798415 7.064410 18 O 5.277599 5.300294 7.163692 6.282581 4.651913 19 H 4.700287 3.893913 5.271468 5.760272 5.415137 20 H 4.057183 2.670516 2.629825 4.729086 5.898974 21 H 4.475851 3.273251 3.969619 5.363090 5.884139 22 H 4.475851 3.273251 3.969619 5.363090 5.884139 11 12 13 14 15 11 H 0.000000 12 N 2.680911 0.000000 13 C 2.725376 1.378835 0.000000 14 C 4.234868 2.436813 1.518646 0.000000 15 H 4.650922 3.152642 2.131905 1.090932 0.000000 16 H 4.650922 3.152642 2.131905 1.090932 1.759290 17 H 4.862530 2.549627 2.203900 1.091163 1.776616 18 O 2.174142 2.296052 1.215951 2.387508 2.690888 19 H 3.670326 1.005626 2.021602 2.477616 3.243704 20 H 5.542015 3.884423 5.244809 5.856383 6.560654 21 H 4.908959 2.796737 4.031892 4.468304 5.022312 22 H 4.908959 2.796737 4.031892 4.468304 5.323604 16 17 18 19 20 16 H 0.000000 17 H 1.776616 0.000000 18 O 2.690888 3.299221 0.000000 19 H 3.243704 2.143544 3.141815 0.000000 20 H 6.560654 5.306085 6.131049 3.392783 0.000000 21 H 5.323604 3.893213 5.027318 2.154247 1.755674 22 H 5.022312 3.893213 5.027318 2.154247 1.755674 21 22 21 H 0.000000 22 H 1.771820 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 0.516926 1.862425 0.000000 2 6 0 0.000000 0.446721 0.000000 3 6 0 0.910034 -0.638479 -0.000000 4 6 0 0.457221 -1.958874 -0.000000 5 6 0 -0.906248 -2.214781 -0.000000 6 6 0 -1.825737 -1.177706 0.000000 7 6 0 -1.357457 0.129499 0.000000 8 35 0 -2.701758 1.515198 0.000000 9 1 0 -2.888223 -1.375642 0.000000 10 1 0 -1.255891 -3.239972 -0.000000 11 1 0 1.175481 -2.762092 -0.000000 12 7 0 2.284658 -0.321393 -0.000000 13 6 0 3.379714 -1.159271 -0.000000 14 6 0 4.718469 -0.442320 -0.000000 15 1 0 5.280171 -0.759887 0.879645 16 1 0 5.280171 -0.759887 -0.879645 17 1 0 4.643520 0.646266 -0.000000 18 8 0 3.314611 -2.373478 -0.000000 19 1 0 2.500026 0.660900 -0.000000 20 1 0 -0.297415 2.580614 0.000000 21 1 0 1.128335 2.066036 0.885910 22 1 0 1.128335 2.066036 -0.885910 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7196230 0.3122323 0.2651230 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 930.8842097047 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= 1.99D-06 NBF= 288 122 NBsUse= 408 1.00D-06 EigRej= 7.99D-07 NBFU= 286 122 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385285/Gau-316913.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) = -3053.26564282 A.U. after 1 cycles NFock= 1 Conv=0.32D-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 0.13808917D+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= 2.12D+02 8.98D+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= 4.82D+01 1.72D+00. 63 vectors produced by pass 2 Test12= 3.18D-14 1.59D-09 XBig12= 7.97D-01 1.24D-01. 63 vectors produced by pass 3 Test12= 3.18D-14 1.59D-09 XBig12= 6.09D-03 7.51D-03. 63 vectors produced by pass 4 Test12= 3.18D-14 1.59D-09 XBig12= 1.46D-05 3.92D-04. 60 vectors produced by pass 5 Test12= 3.18D-14 1.59D-09 XBig12= 2.55D-08 1.57D-05. 26 vectors produced by pass 6 Test12= 3.18D-14 1.59D-09 XBig12= 4.34D-11 5.75D-07. 3 vectors produced by pass 7 Test12= 3.18D-14 1.59D-09 XBig12= 6.79D-14 2.41D-08. InvSVY: IOpt=1 It= 1 EMax= 8.47D-15 Solved reduced A of dimension 404 with 63 vectors. Isotropic polarizability for W= 0.000000 144.40 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 -- -482.82113 -62.47538 -56.29520 -56.29135 -56.29123 Alpha occ. eigenvalues -- -19.10480 -14.36959 -10.29319 -10.23803 -10.23710 Alpha occ. eigenvalues -- -10.20747 -10.18967 -10.18959 -10.18510 -10.18444 Alpha occ. eigenvalues -- -10.17697 -8.69381 -6.52475 -6.51242 -6.51217 Alpha occ. eigenvalues -- -2.63514 -2.63153 -2.63141 -2.62156 -2.62152 Alpha occ. eigenvalues -- -1.05935 -0.96297 -0.88199 -0.81216 -0.79622 Alpha occ. eigenvalues -- -0.76228 -0.73111 -0.70756 -0.65072 -0.61453 Alpha occ. eigenvalues -- -0.57581 -0.55056 -0.50294 -0.49626 -0.47729 Alpha occ. eigenvalues -- -0.47281 -0.45027 -0.44071 -0.42800 -0.42565 Alpha occ. eigenvalues -- -0.41838 -0.41301 -0.40483 -0.37925 -0.37671 Alpha occ. eigenvalues -- -0.36236 -0.33758 -0.30749 -0.29547 -0.27233 Alpha occ. eigenvalues -- -0.25416 -0.23833 Alpha virt. eigenvalues -- -0.03771 -0.02577 -0.02187 -0.01655 0.00669 Alpha virt. eigenvalues -- 0.01598 0.01894 0.03117 0.03155 0.03346 Alpha virt. eigenvalues -- 0.04029 0.04931 0.05088 0.05845 0.06329 Alpha virt. eigenvalues -- 0.06888 0.07433 0.07733 0.07861 0.09215 Alpha virt. eigenvalues -- 0.09664 0.09706 0.10397 0.11521 0.11917 Alpha virt. eigenvalues -- 0.12244 0.13122 0.13224 0.13779 0.15004 Alpha virt. eigenvalues -- 0.15326 0.16225 0.16387 0.16571 0.17075 Alpha virt. eigenvalues -- 0.17238 0.17568 0.18135 0.19078 0.19598 Alpha virt. eigenvalues -- 0.19984 0.20535 0.21276 0.21474 0.21499 Alpha virt. eigenvalues -- 0.22331 0.23196 0.23952 0.23994 0.24010 Alpha virt. eigenvalues -- 0.25102 0.25552 0.26383 0.26787 0.27079 Alpha virt. eigenvalues -- 0.27327 0.28257 0.28647 0.29736 0.29924 Alpha virt. eigenvalues -- 0.30873 0.31634 0.32453 0.33497 0.33713 Alpha virt. eigenvalues -- 0.34442 0.35275 0.36051 0.36587 0.38496 Alpha virt. eigenvalues -- 0.39318 0.40612 0.42348 0.42423 0.44161 Alpha virt. eigenvalues -- 0.45345 0.45961 0.46824 0.47744 0.48563 Alpha virt. eigenvalues -- 0.49568 0.50142 0.51214 0.51228 0.52298 Alpha virt. eigenvalues -- 0.52773 0.53469 0.53920 0.54370 0.55514 Alpha virt. eigenvalues -- 0.57537 0.57588 0.58842 0.59489 0.59890 Alpha virt. eigenvalues -- 0.61303 0.61470 0.61803 0.62248 0.62639 Alpha virt. eigenvalues -- 0.64093 0.64683 0.65739 0.65868 0.67806 Alpha virt. eigenvalues -- 0.68296 0.69617 0.69788 0.70194 0.70442 Alpha virt. eigenvalues -- 0.71458 0.73707 0.74298 0.74837 0.75655 Alpha virt. eigenvalues -- 0.77642 0.78225 0.78840 0.79371 0.79545 Alpha virt. eigenvalues -- 0.82040 0.82446 0.82650 0.83556 0.85816 Alpha virt. eigenvalues -- 0.86522 0.88001 0.88280 0.90476 0.91033 Alpha virt. eigenvalues -- 0.92417 0.94107 0.94763 0.96166 0.97399 Alpha virt. eigenvalues -- 1.00494 1.02553 1.03134 1.06709 1.07368 Alpha virt. eigenvalues -- 1.08132 1.09722 1.10112 1.12801 1.14382 Alpha virt. eigenvalues -- 1.15073 1.16237 1.17318 1.18150 1.18963 Alpha virt. eigenvalues -- 1.19797 1.21963 1.22653 1.24799 1.26188 Alpha virt. eigenvalues -- 1.27631 1.28388 1.29693 1.30688 1.31336 Alpha virt. eigenvalues -- 1.31507 1.33118 1.33640 1.37351 1.38179 Alpha virt. eigenvalues -- 1.39513 1.42837 1.43545 1.44222 1.44884 Alpha virt. eigenvalues -- 1.47358 1.51405 1.52438 1.53896 1.56608 Alpha virt. eigenvalues -- 1.58889 1.60161 1.62411 1.62511 1.69294 Alpha virt. eigenvalues -- 1.69601 1.72096 1.73044 1.74394 1.74461 Alpha virt. eigenvalues -- 1.78120 1.78597 1.82080 1.82711 1.83286 Alpha virt. eigenvalues -- 1.85205 1.87692 1.90239 1.91779 1.92651 Alpha virt. eigenvalues -- 1.92765 1.96231 1.99031 2.00806 2.01593 Alpha virt. eigenvalues -- 2.02541 2.06992 2.10104 2.14519 2.16915 Alpha virt. eigenvalues -- 2.17486 2.19850 2.22736 2.24496 2.25887 Alpha virt. eigenvalues -- 2.30000 2.30507 2.32061 2.32109 2.32588 Alpha virt. eigenvalues -- 2.33322 2.34041 2.35339 2.39945 2.42429 Alpha virt. eigenvalues -- 2.47735 2.52387 2.57104 2.61958 2.63259 Alpha virt. eigenvalues -- 2.64225 2.64903 2.65352 2.68008 2.68712 Alpha virt. eigenvalues -- 2.73176 2.76265 2.78021 2.81414 2.82009 Alpha virt. eigenvalues -- 2.82029 2.82141 2.85133 2.87913 2.88274 Alpha virt. eigenvalues -- 2.91288 2.93973 2.98586 3.00951 3.06035 Alpha virt. eigenvalues -- 3.10154 3.11085 3.13476 3.13485 3.14419 Alpha virt. eigenvalues -- 3.17468 3.18268 3.22486 3.22887 3.24455 Alpha virt. eigenvalues -- 3.27045 3.27403 3.28512 3.29537 3.33036 Alpha virt. eigenvalues -- 3.34532 3.36402 3.38060 3.39320 3.42028 Alpha virt. eigenvalues -- 3.44239 3.46430 3.46456 3.46983 3.48265 Alpha virt. eigenvalues -- 3.49227 3.50302 3.52096 3.52729 3.57914 Alpha virt. eigenvalues -- 3.58109 3.58955 3.61575 3.62365 3.63236 Alpha virt. eigenvalues -- 3.65626 3.66707 3.69009 3.71442 3.72250 Alpha virt. eigenvalues -- 3.74437 3.77931 3.79588 3.81899 3.84110 Alpha virt. eigenvalues -- 3.90030 3.90845 3.92806 3.94435 3.95927 Alpha virt. eigenvalues -- 3.99469 4.05845 4.06988 4.19060 4.19321 Alpha virt. eigenvalues -- 4.19634 4.22039 4.27174 4.33424 4.35735 Alpha virt. eigenvalues -- 4.37498 4.53700 4.62195 4.75111 4.84009 Alpha virt. eigenvalues -- 4.97100 5.05139 5.07616 5.08393 5.12652 Alpha virt. eigenvalues -- 5.28043 5.33861 5.41933 5.56480 5.73996 Alpha virt. eigenvalues -- 6.12565 6.19724 6.24767 6.27121 6.42450 Alpha virt. eigenvalues -- 6.44283 6.82654 6.92097 6.98479 7.06232 Alpha virt. eigenvalues -- 7.24676 7.30321 7.56595 7.70028 7.89777 Alpha virt. eigenvalues -- 23.62516 23.91299 23.96159 24.01337 24.07580 Alpha virt. eigenvalues -- 24.09611 24.11456 24.17701 24.23202 35.70489 Alpha virt. eigenvalues -- 48.12260 50.05237 289.77381 289.90975 290.11996 Alpha virt. eigenvalues -- 1020.96338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.205178 -0.281975 -0.236382 -0.195922 0.198019 -0.176755 2 C -0.281975 8.260078 0.932745 -0.922729 0.384097 -1.656359 3 C -0.236382 0.932745 7.192676 0.019100 -1.106703 -0.208013 4 C -0.195922 -0.922729 0.019100 6.825252 -0.750811 0.128982 5 C 0.198019 0.384097 -1.106703 -0.750811 7.028996 0.335565 6 C -0.176755 -1.656359 -0.208013 0.128982 0.335565 6.872791 7 C -0.023776 -0.669709 -0.213832 0.346639 -0.282005 0.533298 8 Br 0.047553 0.109751 0.001617 -0.021551 0.030057 0.093422 9 H -0.005439 -0.036119 0.002702 0.029530 -0.038941 0.471977 10 H 0.000764 0.013486 0.013562 -0.061416 0.414767 -0.050549 11 H -0.000344 0.001599 -0.073544 0.433248 -0.034606 0.013722 12 N 0.031214 -0.167366 -0.063646 0.021924 0.043121 0.016870 13 C -0.005678 -0.098894 0.005099 -0.058763 -0.057804 0.037299 14 C -0.008901 -0.020535 -0.222931 0.072088 0.036372 0.004411 15 H -0.000832 0.000788 -0.007919 0.001547 0.000189 0.000068 16 H -0.000832 0.000788 -0.007919 0.001547 0.000189 0.000068 17 H 0.004904 -0.004052 0.026612 -0.003562 -0.000305 -0.000017 18 O -0.003473 0.002855 -0.358145 0.135343 0.083108 0.006089 19 H -0.014837 0.004471 -0.072932 0.024541 -0.001587 0.003901 20 H 0.422360 0.016230 0.005193 -0.006145 -0.000272 -0.016124 21 H 0.395112 -0.055672 0.000246 0.002647 0.000094 0.001257 22 H 0.395112 -0.055672 0.000246 0.002647 0.000094 0.001257 7 8 9 10 11 12 1 C -0.023776 0.047553 -0.005439 0.000764 -0.000344 0.031214 2 C -0.669709 0.109751 -0.036119 0.013486 0.001599 -0.167366 3 C -0.213832 0.001617 0.002702 0.013562 -0.073544 -0.063646 4 C 0.346639 -0.021551 0.029530 -0.061416 0.433248 0.021924 5 C -0.282005 0.030057 -0.038941 0.414767 -0.034606 0.043121 6 C 0.533298 0.093422 0.471977 -0.050549 0.013722 0.016870 7 C 6.189600 -0.163113 -0.083501 0.005103 0.009912 0.016544 8 Br -0.163113 35.013037 -0.008744 -0.000578 -0.000137 0.000099 9 H -0.083501 -0.008744 0.559579 -0.005985 -0.000296 0.000347 10 H 0.005103 -0.000578 -0.005985 0.582988 -0.004766 -0.000424 11 H 0.009912 -0.000137 -0.000296 -0.004766 0.504124 -0.007076 12 N 0.016544 0.000099 0.000347 -0.000424 -0.007076 6.727871 13 C 0.024879 -0.001064 0.000003 0.001685 0.003625 0.397557 14 C 0.018013 -0.000039 -0.000004 0.000213 0.001894 -0.068263 15 H -0.000195 0.000003 -0.000000 0.000000 -0.000002 0.001315 16 H -0.000195 0.000003 -0.000000 0.000000 -0.000002 0.001315 17 H 0.000040 -0.000052 -0.000000 -0.000000 0.000029 -0.005074 18 O 0.010374 0.000112 0.000010 -0.000046 -0.004221 0.022490 19 H 0.004771 0.000133 0.000005 0.000031 -0.000150 0.363911 20 H -0.050470 0.007981 -0.000014 -0.000000 0.000021 0.001193 21 H 0.009017 0.000966 0.000020 -0.000002 -0.000017 -0.000635 22 H 0.009017 0.000966 0.000020 -0.000002 -0.000017 -0.000635 13 14 15 16 17 18 1 C -0.005678 -0.008901 -0.000832 -0.000832 0.004904 -0.003473 2 C -0.098894 -0.020535 0.000788 0.000788 -0.004052 0.002855 3 C 0.005099 -0.222931 -0.007919 -0.007919 0.026612 -0.358145 4 C -0.058763 0.072088 0.001547 0.001547 -0.003562 0.135343 5 C -0.057804 0.036372 0.000189 0.000189 -0.000305 0.083108 6 C 0.037299 0.004411 0.000068 0.000068 -0.000017 0.006089 7 C 0.024879 0.018013 -0.000195 -0.000195 0.000040 0.010374 8 Br -0.001064 -0.000039 0.000003 0.000003 -0.000052 0.000112 9 H 0.000003 -0.000004 -0.000000 -0.000000 -0.000000 0.000010 10 H 0.001685 0.000213 0.000000 0.000000 -0.000000 -0.000046 11 H 0.003625 0.001894 -0.000002 -0.000002 0.000029 -0.004221 12 N 0.397557 -0.068263 0.001315 0.001315 -0.005074 0.022490 13 C 5.048018 -0.239645 -0.028632 -0.028632 -0.053973 0.430616 14 C -0.239645 5.796489 0.409331 0.409331 0.386741 0.008272 15 H -0.028632 0.409331 0.525618 -0.024247 -0.027647 -0.000234 16 H -0.028632 0.409331 -0.024247 0.525618 -0.027647 -0.000234 17 H -0.053973 0.386741 -0.027647 -0.027647 0.580704 0.006034 18 O 0.430616 0.008272 -0.000234 -0.000234 0.006034 8.127394 19 H -0.037234 0.038252 -0.000788 -0.000788 0.007525 0.005588 20 H 0.000112 0.000870 0.000000 0.000000 -0.000018 0.000006 21 H 0.001281 -0.000978 -0.000039 0.000021 -0.000017 -0.000045 22 H 0.001281 -0.000978 0.000021 -0.000039 -0.000017 -0.000045 19 20 21 22 1 C -0.014837 0.422360 0.395112 0.395112 2 C 0.004471 0.016230 -0.055672 -0.055672 3 C -0.072932 0.005193 0.000246 0.000246 4 C 0.024541 -0.006145 0.002647 0.002647 5 C -0.001587 -0.000272 0.000094 0.000094 6 C 0.003901 -0.016124 0.001257 0.001257 7 C 0.004771 -0.050470 0.009017 0.009017 8 Br 0.000133 0.007981 0.000966 0.000966 9 H 0.000005 -0.000014 0.000020 0.000020 10 H 0.000031 -0.000000 -0.000002 -0.000002 11 H -0.000150 0.000021 -0.000017 -0.000017 12 N 0.363911 0.001193 -0.000635 -0.000635 13 C -0.037234 0.000112 0.001281 0.001281 14 C 0.038252 0.000870 -0.000978 -0.000978 15 H -0.000788 0.000000 -0.000039 0.000021 16 H -0.000788 0.000000 0.000021 -0.000039 17 H 0.007525 -0.000018 -0.000017 -0.000017 18 O 0.005588 0.000006 -0.000045 -0.000045 19 H 0.464690 -0.000277 0.001509 0.001509 20 H -0.000277 0.498274 -0.018993 -0.018993 21 H 0.001509 -0.018993 0.575780 -0.048134 22 H 0.001509 -0.018993 -0.048134 0.575780 Mulliken charges: 1 1 C -0.745070 2 C 0.242195 3 C 0.372167 4 C -0.024134 5 C -0.281635 6 C -0.413160 7 C 0.309589 8 Br -0.110423 9 H 0.114850 10 H 0.091170 11 H 0.157003 12 N -0.332649 13 C 0.658865 14 C -0.620005 15 H 0.151653 16 H 0.151653 17 H 0.109794 18 O -0.471850 19 H 0.207757 20 H 0.159068 21 H 0.136580 22 H 0.136580 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.312841 2 C 0.242195 3 C 0.372167 4 C 0.132870 5 C -0.190465 6 C -0.298310 7 C 0.309589 8 Br -0.110423 12 N -0.124893 13 C 0.658865 14 C -0.206905 18 O -0.471850 APT charges: 1 1 C 0.044820 2 C -0.165431 3 C 0.456062 4 C -0.173202 5 C 0.063248 6 C -0.236514 7 C 0.402067 8 Br -0.260729 9 H 0.062102 10 H 0.029299 11 H 0.123349 12 N -0.938573 13 C 1.226562 14 C -0.077402 15 H 0.020321 16 H 0.020321 17 H -0.008724 18 O -0.789580 19 H 0.182864 20 H 0.046086 21 H -0.013473 22 H -0.013473 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.063961 2 C -0.165431 3 C 0.456062 4 C -0.049853 5 C 0.092547 6 C -0.174413 7 C 0.402067 8 Br -0.260729 12 N -0.755709 13 C 1.226562 14 C -0.045484 18 O -0.789580 Electronic spatial extent (au): = 3704.0172 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5795 Y= 2.5867 Z= 0.0000 Tot= 3.0308 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.4584 YY= -87.7561 ZZ= -86.5120 XY= 14.2873 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1171 YY= -3.1806 ZZ= -1.9365 XY= 14.2873 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.9296 YYY= 58.4719 ZZZ= 0.0000 XYY= -57.8440 XXY= 42.6024 XXZ= -0.0000 XZZ= -16.5356 YZZ= 16.7885 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2917.3955 YYYY= -1204.9249 ZZZZ= -111.8994 XXXY= 498.5889 XXXZ= 0.0000 YYYX= 495.7259 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -810.8375 XXZZ= -535.9252 YYZZ= -227.5654 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 129.6996 N-N= 9.308842097047D+02 E-N=-9.129978010949D+03 KE= 3.048453570355D+03 Symmetry A' KE= 2.654464103277D+03 Symmetry A" KE= 3.939894670776D+02 Exact polarizability: 195.516 -17.440 153.765 -0.000 0.000 83.917 Approx polarizability: 270.921 -19.869 251.160 0.000 0.000 136.437 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 --- -1.3453 -1.3287 0.0034 0.0057 0.0067 2.5922 Low frequencies --- 25.5266 35.3514 62.7567 Diagonal vibrational polarizability: 26.3360473 5.9817350 405.9219830 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 -- 25.5039 35.3503 62.7540 Red. masses -- 7.0586 1.2599 2.2793 Frc consts -- 0.0027 0.0009 0.0053 IR Inten -- 9.1838 0.6281 0.2861 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.06 -0.00 -0.00 0.22 2 6 0.00 -0.00 -0.06 0.00 -0.00 -0.03 -0.00 -0.00 0.11 3 6 -0.00 -0.00 -0.15 -0.00 0.00 -0.03 -0.00 -0.00 0.07 4 6 -0.00 -0.00 -0.19 0.00 0.00 -0.02 -0.00 -0.00 0.04 5 6 -0.00 -0.00 -0.15 -0.00 -0.00 0.00 -0.00 -0.00 0.01 6 6 -0.00 -0.00 -0.08 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 7 6 0.00 -0.00 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 0.04 8 35 0.00 0.00 0.06 0.00 0.00 0.02 0.00 0.00 -0.05 9 1 -0.00 0.00 -0.06 -0.00 -0.00 0.03 -0.00 -0.00 -0.05 10 1 -0.00 -0.00 -0.18 0.00 -0.00 0.01 -0.00 -0.00 -0.01 11 1 -0.00 -0.00 -0.22 0.00 0.00 -0.03 -0.00 -0.00 0.02 12 7 -0.00 -0.00 -0.21 0.00 0.00 -0.05 -0.00 -0.00 0.03 13 6 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 -0.05 14 6 -0.00 0.00 -0.14 0.00 -0.00 0.10 -0.00 0.00 -0.17 15 1 0.08 0.13 -0.15 -0.28 0.39 0.42 -0.10 0.35 0.03 16 1 -0.08 -0.13 -0.15 0.28 -0.39 0.42 0.10 -0.35 0.03 17 1 -0.00 0.00 -0.30 0.00 -0.00 -0.39 -0.00 0.00 -0.59 18 8 0.00 0.00 0.51 -0.00 0.00 -0.03 0.00 0.00 0.01 19 1 -0.00 -0.00 -0.48 -0.00 0.00 -0.03 -0.00 -0.00 -0.05 20 1 -0.00 -0.00 0.17 -0.00 -0.00 -0.07 0.00 -0.00 0.41 21 1 0.12 -0.09 -0.06 0.00 0.02 -0.06 0.10 -0.12 0.18 22 1 -0.12 0.09 -0.06 -0.00 -0.02 -0.06 -0.10 0.12 0.18 4 5 6 A" A' A" Frequencies -- 120.7223 134.8307 168.8498 Red. masses -- 2.6429 5.3005 1.2067 Frc consts -- 0.0227 0.0568 0.0203 IR Inten -- 0.4944 4.8135 0.1641 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.12 -0.01 -0.15 -0.00 -0.00 0.00 -0.07 2 6 -0.00 -0.00 -0.03 -0.05 -0.13 -0.00 -0.00 -0.00 -0.00 3 6 -0.00 -0.00 0.10 -0.08 -0.14 -0.00 0.00 0.00 0.04 4 6 -0.00 -0.00 0.08 -0.10 -0.13 -0.00 0.00 0.00 0.05 5 6 -0.00 -0.00 -0.09 -0.11 -0.09 0.00 0.00 -0.00 -0.02 6 6 -0.00 -0.00 -0.16 -0.09 -0.07 0.00 -0.00 -0.00 -0.07 7 6 -0.00 -0.00 -0.09 -0.06 -0.08 0.00 -0.00 -0.00 -0.03 8 35 0.00 0.00 0.03 0.10 0.06 0.00 0.00 -0.00 0.01 9 1 -0.00 -0.00 -0.25 -0.10 -0.04 0.00 -0.00 -0.00 -0.11 10 1 -0.00 -0.00 -0.14 -0.14 -0.08 0.00 0.00 -0.00 -0.03 11 1 -0.00 -0.00 0.18 -0.11 -0.15 -0.00 0.00 0.00 0.10 12 7 -0.00 -0.00 0.20 -0.10 -0.07 -0.00 0.00 0.00 0.04 13 6 0.00 0.00 0.03 -0.01 0.07 -0.00 0.00 0.00 0.01 14 6 -0.00 0.00 -0.14 -0.12 0.30 0.00 0.00 -0.00 0.00 15 1 0.02 0.21 -0.08 -0.07 0.40 0.00 0.00 -0.00 0.00 16 1 -0.02 -0.21 -0.08 -0.07 0.40 -0.00 -0.00 0.00 0.00 17 1 -0.00 0.00 -0.39 -0.32 0.29 0.00 0.00 -0.00 0.01 18 8 0.00 0.00 0.02 0.15 0.06 -0.00 -0.00 0.00 -0.01 19 1 -0.00 -0.00 0.19 -0.19 -0.05 0.00 0.00 0.00 0.01 20 1 0.00 -0.00 -0.51 0.02 -0.11 0.00 -0.00 -0.00 0.48 21 1 -0.27 0.17 0.03 -0.00 -0.17 0.00 0.47 -0.12 -0.36 22 1 0.27 -0.17 0.03 -0.00 -0.17 -0.00 -0.47 0.12 -0.36 7 8 9 A" A' A' Frequencies -- 212.5051 214.2547 281.1226 Red. masses -- 3.7193 10.0577 5.1886 Frc consts -- 0.0990 0.2720 0.2416 IR Inten -- 1.2724 1.3567 1.9995 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.13 -0.23 0.06 -0.00 -0.27 -0.06 0.00 2 6 -0.00 -0.00 -0.13 -0.10 0.01 0.00 -0.09 -0.11 0.00 3 6 -0.00 0.00 -0.05 -0.05 0.10 0.00 0.04 -0.02 0.00 4 6 0.00 0.00 0.24 0.05 0.06 -0.00 0.10 -0.04 0.00 5 6 0.00 -0.00 0.14 0.08 -0.07 -0.00 0.11 -0.11 -0.00 6 6 -0.00 -0.00 -0.20 0.00 -0.14 0.00 -0.01 -0.18 -0.00 7 6 -0.00 -0.00 -0.22 -0.04 -0.12 0.00 -0.10 -0.14 0.00 8 35 0.00 -0.00 0.03 0.20 -0.05 -0.00 -0.04 0.12 -0.00 9 1 0.00 -0.00 -0.31 0.01 -0.18 0.00 0.01 -0.29 -0.00 10 1 0.00 -0.00 0.32 0.17 -0.10 -0.00 0.18 -0.13 -0.00 11 1 0.00 0.00 0.47 0.10 0.11 -0.00 0.13 -0.02 0.00 12 7 -0.00 0.00 -0.16 -0.10 0.21 0.00 0.07 0.02 -0.00 13 6 -0.00 0.00 -0.05 -0.20 0.13 0.00 0.10 0.01 -0.00 14 6 -0.00 -0.00 0.05 -0.10 -0.09 -0.00 0.18 -0.12 -0.00 15 1 -0.04 -0.08 0.05 -0.15 -0.19 -0.00 0.13 -0.21 -0.00 16 1 0.04 0.08 0.05 -0.15 -0.19 0.00 0.13 -0.21 0.00 17 1 0.00 -0.00 0.14 0.07 -0.08 -0.00 0.33 -0.11 0.00 18 8 -0.00 0.00 -0.00 -0.41 0.14 0.00 0.09 0.01 0.00 19 1 -0.00 0.00 -0.23 -0.11 0.22 0.00 0.05 0.03 -0.00 20 1 -0.00 -0.00 0.11 -0.28 -0.01 -0.00 -0.36 -0.16 -0.00 21 1 -0.15 -0.15 0.27 -0.25 0.11 -0.00 -0.30 0.02 -0.00 22 1 0.15 0.15 0.27 -0.25 0.11 0.00 -0.30 0.02 0.00 10 11 12 A" A' A' Frequencies -- 294.6542 321.3487 357.0782 Red. masses -- 4.1815 4.7883 4.0650 Frc consts -- 0.2139 0.2913 0.3054 IR Inten -- 2.3413 4.5284 0.7726 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.29 -0.20 -0.00 0.03 -0.08 -0.00 2 6 0.00 0.00 0.29 0.03 -0.10 0.00 -0.01 -0.05 0.00 3 6 -0.00 0.00 0.17 0.04 -0.07 0.00 -0.01 -0.05 0.00 4 6 -0.00 0.00 0.15 0.11 -0.10 0.00 -0.16 -0.02 -0.00 5 6 -0.00 0.00 -0.11 0.11 -0.07 -0.00 -0.20 0.06 -0.00 6 6 -0.00 0.00 -0.13 0.08 -0.07 -0.00 -0.16 0.08 0.00 7 6 0.00 0.00 0.19 0.01 -0.03 0.00 -0.03 0.02 -0.00 8 35 0.00 -0.00 -0.01 -0.06 0.05 -0.00 0.02 -0.04 -0.00 9 1 -0.00 0.00 -0.42 0.09 -0.12 -0.00 -0.17 0.16 -0.00 10 1 -0.00 0.00 -0.33 0.09 -0.07 -0.00 -0.24 0.07 -0.00 11 1 -0.00 0.00 0.09 0.11 -0.09 -0.00 -0.24 -0.10 -0.00 12 7 -0.00 -0.00 -0.26 -0.02 0.10 -0.00 0.02 0.08 0.00 13 6 -0.00 -0.00 -0.09 -0.06 0.11 -0.00 0.09 0.15 -0.00 14 6 -0.00 0.00 0.05 -0.01 0.00 0.00 0.25 -0.10 -0.00 15 1 -0.08 -0.10 0.06 -0.04 -0.04 0.00 0.16 -0.27 -0.00 16 1 0.08 0.10 0.06 -0.04 -0.04 -0.00 0.16 -0.27 0.00 17 1 -0.00 0.00 0.17 0.07 0.01 -0.00 0.55 -0.07 0.00 18 8 0.00 -0.00 0.02 -0.20 0.12 0.00 0.02 0.16 0.00 19 1 0.00 -0.00 -0.20 -0.08 0.11 0.00 -0.08 0.10 -0.00 20 1 0.00 0.00 -0.35 0.44 -0.03 0.00 0.07 -0.04 -0.00 21 1 -0.03 0.30 -0.12 0.33 -0.34 0.00 0.04 -0.11 0.00 22 1 0.03 -0.30 -0.12 0.33 -0.34 -0.00 0.04 -0.11 -0.00 13 14 15 A' A" A" Frequencies -- 475.1637 502.0664 510.2358 Red. masses -- 3.6896 1.9381 1.7197 Frc consts -- 0.4908 0.2878 0.2638 IR Inten -- 1.5730 20.4901 27.7564 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 2 6 -0.17 0.09 -0.00 0.00 -0.00 0.14 0.00 -0.00 -0.12 3 6 -0.12 0.17 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.03 4 6 -0.00 0.16 -0.00 -0.00 -0.00 -0.12 -0.00 -0.00 0.11 5 6 0.05 -0.02 0.00 -0.00 -0.00 0.15 -0.00 -0.00 -0.10 6 6 -0.07 -0.12 -0.00 0.00 0.00 -0.09 0.00 0.00 0.05 7 6 -0.16 -0.06 -0.00 0.00 0.00 -0.09 0.00 0.00 0.10 8 35 0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 1 -0.06 -0.22 -0.00 0.00 0.00 -0.12 0.00 0.00 0.05 10 1 0.20 -0.07 0.00 -0.00 0.00 0.36 -0.00 0.00 -0.24 11 1 0.11 0.26 0.00 -0.00 -0.00 -0.21 -0.00 -0.00 0.23 12 7 -0.07 0.03 -0.00 -0.00 -0.00 -0.08 -0.00 -0.00 -0.10 13 6 -0.04 -0.01 0.00 0.00 0.00 0.08 0.00 0.00 0.07 14 6 -0.03 -0.08 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 15 1 -0.07 -0.18 -0.00 0.11 0.07 -0.06 0.11 0.06 -0.05 16 1 -0.07 -0.18 0.00 -0.11 -0.07 -0.06 -0.11 -0.06 -0.05 17 1 0.13 -0.07 -0.00 0.00 -0.00 -0.11 0.00 -0.00 -0.11 18 8 0.18 -0.02 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 19 1 0.05 -0.00 0.00 -0.00 -0.00 0.78 -0.00 0.00 0.85 20 1 0.42 0.28 0.00 -0.00 -0.00 -0.05 -0.00 -0.00 0.12 21 1 0.24 -0.26 -0.00 0.06 0.15 -0.08 -0.03 -0.11 0.06 22 1 0.24 -0.26 0.00 -0.06 -0.15 -0.08 0.03 0.11 0.06 16 17 18 A' A" A' Frequencies -- 532.7745 567.9318 582.3315 Red. masses -- 4.1939 4.5712 5.0532 Frc consts -- 0.7014 0.8687 1.0096 IR Inten -- 9.0226 2.5489 16.6129 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.19 0.00 -0.00 0.00 0.01 0.13 0.26 -0.00 2 6 0.07 0.09 0.00 -0.00 0.00 -0.02 0.03 0.13 0.00 3 6 -0.12 -0.10 0.00 0.00 -0.00 0.36 -0.02 0.03 0.00 4 6 -0.02 -0.17 -0.00 0.00 0.00 -0.01 -0.13 0.01 0.00 5 6 -0.01 -0.17 -0.00 0.00 0.00 -0.11 -0.11 -0.25 0.00 6 6 0.16 -0.01 0.00 0.00 0.00 0.18 -0.07 -0.20 0.00 7 6 0.10 0.03 -0.00 0.00 0.00 -0.34 0.02 -0.15 -0.00 8 35 -0.01 0.01 0.00 -0.00 0.00 0.01 -0.01 0.02 0.00 9 1 0.14 0.07 0.00 0.00 -0.00 0.58 -0.10 -0.09 0.00 10 1 -0.14 -0.13 0.00 0.00 0.00 -0.26 0.01 -0.29 0.00 11 1 0.09 -0.09 -0.00 0.00 -0.00 -0.30 -0.07 0.07 -0.00 12 7 -0.17 -0.04 0.00 -0.00 -0.00 -0.10 0.08 -0.05 -0.00 13 6 -0.10 0.11 -0.00 -0.00 -0.00 -0.12 0.11 -0.05 0.00 14 6 -0.04 -0.12 -0.00 -0.00 0.00 -0.00 0.18 0.12 0.00 15 1 -0.16 -0.35 -0.01 -0.15 -0.10 0.06 0.25 0.27 0.01 16 1 -0.16 -0.35 0.01 0.15 0.10 0.06 0.25 0.27 -0.01 17 1 0.33 -0.09 0.00 0.00 0.00 0.11 -0.06 0.10 0.00 18 8 0.14 0.10 0.00 -0.00 -0.00 0.05 -0.16 -0.03 -0.00 19 1 -0.26 -0.01 -0.00 -0.00 -0.00 0.29 0.06 -0.05 0.00 20 1 -0.06 0.09 -0.00 -0.00 -0.00 0.05 0.17 0.31 -0.00 21 1 0.00 0.28 0.00 -0.01 -0.05 0.03 0.14 0.20 -0.00 22 1 0.00 0.28 -0.00 0.01 0.05 0.03 0.14 0.20 0.00 19 20 21 A" A' A" Frequencies -- 628.5246 701.9729 726.2028 Red. masses -- 2.4348 5.7871 2.5180 Frc consts -- 0.5667 1.6802 0.7824 IR Inten -- 0.8251 6.1362 9.2594 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.05 -0.02 0.00 -0.00 -0.00 -0.03 2 6 -0.00 0.00 0.01 -0.20 0.07 0.00 -0.00 0.00 -0.19 3 6 -0.00 0.00 0.06 -0.22 -0.04 -0.00 -0.00 -0.00 0.21 4 6 0.00 0.00 0.03 0.10 -0.11 0.00 0.00 -0.00 -0.09 5 6 0.00 0.00 -0.03 0.12 0.05 -0.00 0.00 0.00 0.16 6 6 0.00 -0.00 0.04 0.18 0.10 0.00 0.00 0.00 -0.07 7 6 -0.00 0.00 -0.06 -0.18 0.21 -0.00 -0.00 0.00 0.13 8 35 0.00 0.00 0.00 0.02 -0.02 -0.00 0.00 -0.00 0.00 9 1 0.00 -0.00 0.08 0.22 -0.09 0.00 0.00 -0.00 -0.57 10 1 0.00 0.00 -0.13 -0.08 0.12 0.00 -0.00 0.00 -0.22 11 1 0.00 0.00 -0.10 0.21 -0.00 0.00 0.00 0.00 -0.58 12 7 -0.00 -0.00 -0.09 -0.14 -0.16 0.00 -0.00 -0.00 -0.02 13 6 -0.00 0.00 0.30 0.05 -0.04 -0.00 0.00 -0.00 0.01 14 6 -0.00 0.00 0.02 0.29 0.11 -0.00 0.00 0.00 -0.00 15 1 0.39 0.21 -0.15 0.32 0.18 0.01 -0.00 -0.00 -0.00 16 1 -0.39 -0.21 -0.15 0.32 0.18 -0.01 0.00 0.00 -0.00 17 1 0.00 0.00 -0.23 0.21 0.11 0.00 0.00 0.00 0.00 18 8 0.00 -0.00 -0.12 -0.12 -0.04 0.00 -0.00 -0.00 -0.00 19 1 0.00 -0.00 -0.59 -0.18 -0.16 -0.00 -0.00 -0.00 -0.02 20 1 0.00 0.00 -0.03 0.11 0.17 -0.00 0.00 0.00 0.11 21 1 -0.01 -0.01 0.01 0.01 -0.15 -0.01 -0.09 -0.24 0.09 22 1 0.01 0.01 0.01 0.01 -0.15 0.01 0.09 0.24 0.09 22 23 24 A" A' A' Frequencies -- 797.8506 805.1526 856.0626 Red. masses -- 1.5452 4.8207 4.2907 Frc consts -- 0.5795 1.8413 1.8526 IR Inten -- 39.6032 1.4633 10.3801 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 0.10 0.26 0.00 -0.05 -0.01 0.00 2 6 -0.00 0.00 -0.05 -0.07 -0.04 -0.00 -0.12 0.05 0.00 3 6 -0.00 0.00 0.11 0.09 -0.14 0.00 -0.01 0.03 -0.00 4 6 -0.00 -0.00 -0.07 0.18 -0.23 -0.00 -0.03 -0.17 0.00 5 6 -0.00 -0.00 -0.06 0.06 0.19 -0.00 -0.11 -0.20 0.00 6 6 0.00 0.00 -0.12 -0.22 -0.02 -0.00 0.14 0.06 0.00 7 6 -0.00 0.00 0.10 -0.22 0.00 0.00 -0.10 0.15 -0.00 8 35 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.01 0.00 9 1 0.00 0.00 0.60 -0.17 -0.33 0.00 0.12 0.15 0.00 10 1 -0.00 -0.00 0.69 -0.00 0.21 0.00 -0.40 -0.10 -0.00 11 1 0.00 0.00 0.32 -0.03 -0.43 0.00 0.00 -0.15 -0.00 12 7 0.00 0.00 -0.02 0.06 0.02 -0.00 0.17 0.27 -0.00 13 6 0.00 0.00 0.01 0.02 0.01 0.00 0.06 -0.04 0.00 14 6 -0.00 -0.00 0.00 -0.07 -0.03 -0.00 -0.07 -0.07 -0.00 15 1 0.01 0.01 -0.00 -0.06 -0.02 0.00 0.02 0.14 0.02 16 1 -0.01 -0.01 -0.00 -0.06 -0.02 -0.00 0.02 0.14 -0.02 17 1 -0.00 -0.00 -0.00 -0.11 -0.04 -0.00 -0.40 -0.09 0.00 18 8 0.00 0.00 -0.01 0.01 0.01 -0.00 0.04 -0.06 -0.00 19 1 0.00 0.00 -0.06 -0.01 0.04 0.00 0.25 0.26 -0.00 20 1 0.00 0.00 0.03 0.13 0.31 -0.00 0.16 0.22 -0.00 21 1 -0.03 -0.07 0.02 0.10 0.26 -0.00 0.03 -0.20 -0.01 22 1 0.03 0.07 0.02 0.10 0.26 0.00 0.03 -0.20 0.01 25 26 27 A" A' A" Frequencies -- 920.6839 964.3717 991.4591 Red. masses -- 1.3631 4.5239 1.3083 Frc consts -- 0.6807 2.4789 0.7577 IR Inten -- 1.8145 6.5946 1.7162 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.10 -0.02 -0.00 -0.00 0.00 -0.01 2 6 0.00 -0.00 0.00 0.07 -0.04 -0.00 -0.00 0.00 0.00 3 6 -0.00 0.00 -0.05 -0.08 0.03 -0.00 0.00 -0.00 -0.02 4 6 -0.00 0.00 0.11 0.04 -0.06 0.00 -0.00 -0.00 0.10 5 6 0.00 0.00 0.04 0.02 0.04 -0.00 -0.00 -0.00 -0.12 6 6 -0.00 0.00 -0.12 -0.08 0.01 -0.00 0.00 -0.00 0.05 7 6 -0.00 -0.00 0.03 0.06 -0.07 0.00 0.00 0.00 -0.00 8 35 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 9 1 -0.00 -0.00 0.68 -0.08 0.05 -0.00 0.00 0.00 -0.32 10 1 0.00 0.00 -0.27 0.01 0.04 0.00 -0.00 -0.00 0.69 11 1 0.00 0.00 -0.65 0.01 -0.09 -0.00 -0.00 -0.00 -0.62 12 7 -0.00 -0.00 0.01 -0.17 0.29 0.00 0.00 -0.00 0.01 13 6 0.00 0.00 -0.01 -0.17 -0.10 -0.00 0.00 0.00 -0.00 14 6 0.00 -0.00 -0.00 0.18 0.06 0.00 -0.00 0.00 0.00 15 1 0.00 0.00 -0.00 0.24 0.18 0.01 0.01 0.00 -0.00 16 1 -0.00 -0.00 -0.00 0.24 0.18 -0.01 -0.01 -0.00 -0.00 17 1 -0.00 -0.00 -0.00 0.11 0.06 -0.00 0.00 0.00 -0.01 18 8 -0.00 0.00 0.00 0.06 -0.20 0.00 -0.00 0.00 0.00 19 1 0.00 -0.00 0.03 -0.13 0.29 0.00 0.00 -0.00 0.01 20 1 -0.00 -0.00 -0.01 -0.23 -0.39 0.00 0.00 0.00 0.02 21 1 0.01 0.01 -0.00 -0.07 0.30 0.04 -0.02 -0.05 0.02 22 1 -0.01 -0.01 -0.00 -0.07 0.30 -0.04 0.02 0.05 0.02 28 29 30 A' A' A" Frequencies -- 1011.2845 1020.6073 1051.3694 Red. masses -- 1.6400 1.8026 1.6943 Frc consts -- 0.9882 1.1063 1.1035 IR Inten -- 5.0323 91.0229 5.6339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.04 0.00 0.07 -0.03 0.00 -0.00 0.00 0.01 2 6 -0.02 0.02 -0.00 0.01 -0.02 -0.00 0.00 -0.00 -0.00 3 6 0.04 -0.01 0.00 0.03 0.03 0.00 0.00 0.00 -0.01 4 6 0.03 -0.04 -0.00 -0.02 0.01 -0.00 -0.00 -0.00 0.00 5 6 -0.02 0.03 0.00 -0.01 -0.08 0.00 0.00 0.00 -0.00 6 6 -0.01 0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 7 6 0.10 -0.07 0.00 -0.12 0.10 0.00 0.00 -0.00 0.00 8 35 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 1 -0.03 0.13 0.00 0.02 -0.09 0.00 -0.00 0.00 -0.00 10 1 -0.09 0.06 -0.00 -0.00 -0.08 -0.00 -0.00 0.00 0.01 11 1 -0.04 -0.11 0.00 0.03 0.05 0.00 -0.00 -0.00 -0.02 12 7 0.01 0.02 0.00 0.08 -0.02 0.00 0.00 -0.00 -0.02 13 6 -0.08 -0.02 -0.00 -0.05 -0.01 -0.00 -0.00 -0.00 0.18 14 6 0.01 0.11 0.00 -0.03 0.13 0.00 0.00 0.00 -0.17 15 1 -0.08 -0.19 -0.04 -0.17 -0.28 -0.06 -0.59 -0.17 0.17 16 1 -0.08 -0.19 0.04 -0.17 -0.28 0.06 0.59 0.17 0.17 17 1 0.49 0.15 -0.00 0.60 0.18 -0.00 0.00 0.00 0.37 18 8 -0.00 -0.06 0.00 -0.02 -0.04 0.00 -0.00 -0.00 -0.03 19 1 0.13 -0.01 0.00 0.22 -0.04 0.00 0.00 -0.00 0.02 20 1 0.27 0.46 -0.00 -0.19 -0.31 -0.00 0.00 0.00 -0.01 21 1 0.09 -0.35 -0.04 -0.06 0.24 0.03 0.01 0.02 -0.01 22 1 0.09 -0.35 0.04 -0.06 0.24 -0.03 -0.01 -0.02 -0.01 31 32 33 A" A' A' Frequencies -- 1058.3174 1099.6711 1160.1736 Red. masses -- 1.4884 2.2244 2.1034 Frc consts -- 0.9822 1.5849 1.6681 IR Inten -- 0.3655 7.5899 9.2999 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.16 0.01 0.05 -0.00 -0.05 0.05 -0.00 2 6 -0.00 0.00 -0.14 -0.02 -0.08 0.00 0.04 -0.10 -0.00 3 6 0.00 -0.00 0.03 0.04 -0.05 -0.00 0.13 -0.07 -0.00 4 6 -0.00 0.00 0.00 -0.18 0.06 -0.00 -0.02 0.08 0.00 5 6 0.00 0.00 -0.01 0.03 0.11 0.00 0.02 -0.10 -0.00 6 6 0.00 -0.00 0.01 0.20 -0.05 -0.00 -0.04 0.02 0.00 7 6 0.00 0.00 0.02 -0.04 -0.04 0.00 -0.05 0.16 0.00 8 35 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 1 0.00 -0.00 -0.04 0.30 -0.54 0.00 -0.09 0.23 0.00 10 1 0.00 0.00 0.05 -0.00 0.13 -0.00 0.71 -0.35 0.00 11 1 -0.00 -0.00 -0.07 -0.61 -0.30 -0.00 -0.15 -0.03 -0.00 12 7 -0.00 -0.00 -0.00 -0.00 0.04 0.00 -0.06 0.01 -0.00 13 6 0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.07 -0.00 0.00 14 6 0.00 -0.00 0.01 0.00 0.01 0.00 0.04 -0.01 -0.00 15 1 0.02 0.01 -0.01 -0.00 -0.01 -0.01 0.06 0.07 0.01 16 1 -0.02 -0.01 -0.01 -0.00 -0.01 0.01 0.06 0.07 -0.01 17 1 -0.00 -0.00 -0.01 0.04 0.01 -0.00 -0.04 -0.01 0.00 18 8 -0.00 0.00 0.00 0.01 -0.02 0.00 0.02 -0.01 -0.00 19 1 -0.00 0.00 -0.01 -0.08 0.06 -0.00 -0.20 0.04 0.00 20 1 -0.00 -0.00 -0.32 0.05 0.10 0.00 0.15 0.28 0.00 21 1 0.29 0.55 -0.19 0.02 0.04 -0.00 0.06 -0.08 -0.04 22 1 -0.29 -0.55 -0.19 0.02 0.04 0.00 0.06 -0.08 0.04 34 35 36 A' A' A' Frequencies -- 1204.7084 1222.0995 1245.3085 Red. masses -- 1.6677 2.2646 2.4924 Frc consts -- 1.4260 1.9928 2.2773 IR Inten -- 12.2942 14.5900 107.1261 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.06 -0.00 0.05 0.07 0.00 -0.01 -0.01 -0.00 2 6 0.00 0.15 0.00 -0.10 -0.17 -0.00 -0.00 0.03 0.00 3 6 -0.08 0.04 -0.00 -0.08 -0.00 0.00 -0.04 -0.12 -0.00 4 6 -0.04 -0.09 -0.00 -0.03 0.02 0.00 0.01 0.05 0.00 5 6 0.08 0.02 0.00 0.06 0.00 -0.00 -0.04 0.03 0.00 6 6 -0.04 -0.00 -0.00 0.07 0.11 0.00 -0.04 -0.07 -0.00 7 6 0.03 -0.00 0.00 -0.03 -0.15 -0.00 0.08 0.09 0.00 8 35 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 1 -0.07 0.15 0.00 -0.05 0.85 -0.00 0.01 -0.33 0.00 10 1 0.61 -0.16 -0.00 0.20 -0.04 0.00 0.10 -0.02 -0.00 11 1 -0.47 -0.47 0.00 0.04 0.09 -0.00 0.23 0.25 0.00 12 7 0.02 0.01 -0.00 0.02 0.02 0.00 -0.05 0.09 -0.00 13 6 0.06 -0.01 -0.00 0.11 -0.01 -0.00 0.24 -0.02 0.00 14 6 -0.03 0.01 0.00 -0.04 0.02 0.00 -0.07 0.06 -0.00 15 1 -0.04 -0.06 -0.01 -0.07 -0.12 -0.03 -0.14 -0.28 -0.07 16 1 -0.04 -0.06 0.01 -0.07 -0.12 0.03 -0.14 -0.28 0.07 17 1 0.03 0.01 -0.00 0.04 0.02 -0.00 0.07 0.04 0.00 18 8 -0.01 0.01 0.00 -0.02 -0.02 0.00 -0.03 -0.08 -0.00 19 1 0.09 -0.01 0.00 -0.10 0.05 -0.00 -0.60 0.22 -0.00 20 1 -0.09 -0.16 0.00 0.03 0.05 0.00 0.02 0.03 -0.00 21 1 -0.04 -0.05 0.02 0.00 0.15 0.01 -0.01 -0.03 0.01 22 1 -0.04 -0.05 -0.02 0.00 0.15 -0.01 -0.01 -0.03 -0.01 37 38 39 A' A' A' Frequencies -- 1288.0021 1319.8832 1401.4701 Red. masses -- 2.4630 4.6402 1.2339 Frc consts -- 2.4074 4.7627 1.4280 IR Inten -- 62.1812 116.6023 36.4768 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 -0.00 -0.07 -0.02 0.00 -0.00 -0.00 0.00 2 6 -0.15 0.10 0.00 0.26 -0.04 -0.00 0.00 -0.00 0.00 3 6 0.22 0.03 -0.00 0.10 0.28 0.00 0.00 0.00 -0.00 4 6 0.12 0.06 0.00 -0.06 -0.10 0.00 -0.00 0.00 0.00 5 6 -0.07 -0.03 0.00 0.13 -0.11 -0.00 0.00 -0.00 -0.00 6 6 0.05 -0.08 -0.00 -0.05 0.16 0.00 -0.00 0.00 -0.00 7 6 -0.01 -0.01 0.00 -0.17 -0.07 -0.00 -0.00 -0.00 0.00 8 35 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 9 1 -0.05 0.46 0.00 0.01 -0.24 -0.00 -0.00 0.00 -0.00 10 1 -0.36 0.06 0.00 -0.47 0.08 0.00 -0.01 0.00 0.00 11 1 -0.39 -0.39 -0.00 -0.11 -0.15 -0.00 0.00 0.01 -0.00 12 7 -0.10 -0.03 -0.00 -0.17 -0.01 -0.00 -0.01 0.00 0.00 13 6 0.03 -0.02 0.00 0.16 -0.03 -0.00 0.03 -0.01 0.00 14 6 0.00 0.01 -0.00 -0.01 0.03 0.00 -0.13 -0.04 -0.00 15 1 -0.00 -0.05 -0.01 -0.07 -0.18 -0.03 0.51 0.18 -0.31 16 1 -0.00 -0.05 0.01 -0.07 -0.18 0.03 0.51 0.18 0.31 17 1 -0.01 0.00 0.00 -0.08 0.00 -0.00 0.46 0.01 0.00 18 8 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 -0.00 0.01 0.00 19 1 -0.36 0.03 -0.00 -0.38 0.04 -0.00 -0.02 0.00 -0.00 20 1 -0.04 -0.14 -0.00 0.12 0.19 0.00 -0.00 0.00 -0.00 21 1 -0.09 0.14 0.05 0.13 -0.09 -0.10 0.01 0.00 -0.00 22 1 -0.09 0.14 -0.05 0.13 -0.09 0.10 0.01 0.00 0.00 40 41 42 A' A' A" Frequencies -- 1415.1999 1453.6950 1471.0360 Red. masses -- 1.2673 2.6132 1.0442 Frc consts -- 1.4954 3.2536 1.3313 IR Inten -- 6.3128 70.2339 6.9063 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.13 0.00 0.00 -0.03 0.00 0.00 -0.00 -0.00 2 6 0.00 0.03 -0.00 0.07 0.19 0.00 -0.00 -0.00 -0.00 3 6 -0.01 -0.01 -0.00 0.10 -0.11 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 -0.00 -0.12 -0.05 -0.00 -0.00 -0.00 -0.00 5 6 -0.00 0.02 0.00 0.05 0.06 0.00 -0.00 -0.00 0.00 6 6 0.00 -0.01 -0.00 0.05 -0.00 -0.00 0.00 0.00 0.00 7 6 0.00 -0.01 0.00 -0.16 -0.11 0.00 0.00 -0.00 -0.00 8 35 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 9 1 0.00 0.01 0.00 -0.00 0.32 0.00 0.00 -0.00 -0.00 10 1 0.04 0.00 -0.00 0.08 0.07 -0.00 0.00 -0.00 -0.00 11 1 0.05 0.04 0.00 0.36 0.38 0.00 0.00 0.00 -0.00 12 7 0.02 -0.00 -0.00 0.08 -0.00 0.00 -0.00 -0.00 0.00 13 6 -0.01 0.01 0.00 -0.08 0.05 -0.00 0.00 -0.00 -0.03 14 6 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 -0.05 15 1 -0.00 0.02 0.01 0.01 0.06 0.02 0.14 0.48 0.05 16 1 -0.00 0.02 -0.01 0.01 0.06 -0.02 -0.14 -0.48 0.05 17 1 0.01 0.00 -0.00 0.04 0.00 0.00 -0.00 -0.00 0.71 18 8 0.00 -0.00 0.00 0.01 -0.04 0.00 -0.00 0.00 0.00 19 1 -0.03 0.01 0.00 -0.58 0.15 0.00 -0.00 -0.00 0.02 20 1 0.39 0.38 0.00 -0.04 -0.08 -0.00 0.00 0.00 0.02 21 1 0.12 0.51 -0.24 -0.11 -0.15 0.11 -0.01 0.01 0.00 22 1 0.12 0.51 0.24 -0.11 -0.15 -0.11 0.01 -0.01 0.00 43 44 45 A' A' A" Frequencies -- 1473.0538 1489.9817 1501.3755 Red. masses -- 1.7457 1.0913 1.0418 Frc consts -- 2.2318 1.4275 1.3836 IR Inten -- 46.9765 10.5420 5.5875 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 -0.00 -0.05 2 6 -0.10 -0.00 0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.02 3 6 0.09 0.07 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 4 6 -0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.08 -0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 6 6 0.01 0.15 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 7 6 0.06 -0.06 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 35 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 1 0.13 -0.47 -0.00 0.00 -0.04 0.00 -0.00 0.00 -0.00 10 1 0.39 -0.18 0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 11 1 0.20 0.10 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 12 7 -0.02 -0.02 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 13 6 -0.01 -0.00 0.00 0.05 0.00 0.00 -0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.02 -0.06 0.00 -0.00 -0.00 0.00 15 1 0.03 -0.03 -0.03 -0.27 0.42 0.32 -0.00 -0.01 -0.00 16 1 0.03 -0.03 0.03 -0.27 0.42 -0.32 0.00 0.01 -0.00 17 1 -0.04 -0.00 -0.00 0.53 0.00 -0.00 0.00 -0.00 -0.02 18 8 0.00 0.01 -0.00 -0.01 -0.02 -0.00 0.00 -0.00 -0.00 19 1 -0.06 -0.01 -0.00 -0.06 0.01 0.00 -0.00 0.00 -0.03 20 1 0.18 0.15 -0.00 0.01 0.01 -0.00 0.00 0.00 0.71 21 1 -0.36 0.07 0.26 -0.02 0.00 0.02 -0.26 0.42 0.06 22 1 -0.36 0.07 -0.26 -0.02 0.00 -0.02 0.26 -0.42 0.06 46 47 48 A' A' A' Frequencies -- 1502.4279 1551.7619 1609.0404 Red. masses -- 1.3384 1.9741 4.3211 Frc consts -- 1.7800 2.8008 6.5914 IR Inten -- 128.7605 234.8893 212.6202 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.00 0.01 -0.01 -0.00 0.02 -0.01 -0.00 2 6 -0.05 0.03 -0.00 0.07 0.01 -0.00 -0.18 0.09 -0.00 3 6 0.07 0.01 0.00 0.06 -0.01 0.00 0.14 -0.18 -0.00 4 6 0.00 -0.04 0.00 -0.05 -0.06 -0.00 -0.19 0.04 0.00 5 6 -0.09 0.03 -0.00 -0.05 0.09 0.00 0.31 -0.12 0.00 6 6 0.04 0.05 0.00 0.06 -0.13 0.00 -0.14 0.12 -0.00 7 6 -0.01 -0.05 0.00 -0.06 0.03 -0.00 0.11 0.00 0.00 8 35 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 9 1 0.08 -0.13 -0.00 -0.01 0.28 -0.00 -0.10 -0.13 0.00 10 1 0.29 -0.10 0.00 0.14 0.04 0.00 -0.45 0.14 0.00 11 1 0.18 0.11 -0.00 0.25 0.20 -0.00 0.03 0.26 -0.00 12 7 -0.05 0.01 0.00 -0.14 0.04 0.00 -0.08 0.05 -0.00 13 6 0.02 -0.01 0.00 0.09 -0.05 -0.00 0.02 -0.06 0.00 14 6 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.00 15 1 -0.02 0.01 0.01 -0.04 -0.02 0.02 -0.02 -0.03 0.00 16 1 -0.02 0.01 -0.01 -0.04 -0.02 -0.02 -0.02 -0.03 -0.00 17 1 0.02 0.00 -0.00 0.01 0.00 -0.00 -0.02 0.01 0.00 18 8 -0.00 0.01 -0.00 -0.01 0.03 0.00 0.00 0.04 -0.00 19 1 0.12 -0.03 -0.00 0.73 -0.15 -0.00 0.58 -0.09 -0.00 20 1 -0.31 -0.32 0.00 0.13 0.14 0.00 -0.08 -0.11 0.00 21 1 0.45 -0.02 -0.31 -0.20 0.01 0.13 0.05 0.07 -0.04 22 1 0.45 -0.02 0.31 -0.20 0.01 -0.13 0.05 0.07 0.04 49 50 51 A' A' A' Frequencies -- 1633.3205 1748.5306 3005.8779 Red. masses -- 5.1691 7.5566 1.0443 Frc consts -- 8.1248 13.6120 5.5591 IR Inten -- 11.9036 239.1277 25.6559 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.00 0.00 -0.00 -0.00 -0.05 -0.03 0.00 2 6 -0.15 -0.14 0.00 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 3 6 0.09 0.27 0.00 0.04 0.01 -0.00 -0.00 0.00 -0.00 4 6 -0.21 -0.23 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 5 6 0.11 0.10 0.00 0.02 -0.01 0.00 -0.00 0.00 -0.00 6 6 -0.03 -0.22 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 7 6 0.17 0.20 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 8 35 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 1 -0.13 0.25 -0.00 -0.01 -0.02 0.00 0.00 -0.00 -0.00 10 1 -0.01 0.16 -0.00 -0.04 0.01 -0.00 0.00 0.00 -0.00 11 1 0.33 0.23 0.00 -0.09 -0.07 0.00 -0.00 -0.00 0.00 12 7 0.06 -0.06 0.00 -0.07 -0.05 -0.00 0.00 -0.00 0.00 13 6 -0.04 0.02 -0.00 0.07 0.62 0.00 0.00 0.00 -0.00 14 6 0.01 -0.00 0.00 -0.01 -0.05 -0.00 0.00 0.00 0.00 15 1 0.02 0.02 0.00 0.09 0.01 -0.05 -0.00 0.00 -0.00 16 1 0.02 0.02 -0.00 0.09 0.01 0.05 -0.00 0.00 0.00 17 1 0.01 -0.00 -0.00 -0.22 -0.05 -0.00 0.00 -0.00 0.00 18 8 0.01 -0.01 0.00 -0.03 -0.37 -0.00 -0.00 0.00 -0.00 19 1 -0.53 0.08 -0.00 0.58 -0.18 0.00 0.01 0.00 0.00 20 1 -0.11 -0.11 0.00 -0.00 -0.00 0.00 -0.17 0.13 0.00 21 1 0.12 0.01 -0.08 -0.00 0.01 -0.00 0.37 0.12 0.57 22 1 0.12 0.01 0.08 -0.00 0.01 0.00 0.37 0.12 -0.57 52 53 54 A' A" A' Frequencies -- 3041.7249 3045.9541 3112.6571 Red. masses -- 1.0352 1.1004 1.1031 Frc consts -- 5.6431 6.0153 6.2970 IR Inten -- 8.4861 14.5822 14.9946 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 -0.00 -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 0.00 0.00 0.00 8 35 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 9 1 -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 -0.04 -0.03 0.00 0.00 0.00 0.00 0.04 -0.08 0.00 15 1 0.26 -0.16 0.43 -0.00 0.00 -0.00 -0.23 0.12 -0.39 16 1 0.26 -0.16 -0.43 0.00 -0.00 -0.00 -0.23 0.12 0.39 17 1 -0.06 0.66 0.00 0.00 -0.00 -0.00 -0.06 0.74 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 -0.01 -0.00 0.00 20 1 -0.00 0.00 -0.00 0.00 -0.00 -0.03 -0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.40 0.12 0.56 0.00 0.00 0.00 22 1 0.00 0.00 -0.00 -0.40 -0.12 0.56 0.00 0.00 -0.00 55 56 57 A" A' A' Frequencies -- 3113.7831 3146.1908 3177.5377 Red. masses -- 1.1007 1.0913 1.0892 Frc consts -- 6.2877 6.3647 6.4795 IR Inten -- 2.9315 1.8302 7.1694 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.07 0.05 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 0.01 -0.00 5 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.08 0.00 6 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.01 -0.00 7 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 8 35 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 1 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.25 -0.05 -0.00 10 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.31 0.91 -0.00 11 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.05 -0.06 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 0.00 -0.00 -0.09 0.00 -0.00 0.00 0.00 0.00 -0.00 15 1 0.37 -0.21 0.56 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 1 -0.37 0.21 0.56 -0.00 0.00 0.00 -0.00 0.00 0.00 17 1 -0.00 0.00 -0.02 -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 -0.00 -0.00 -0.00 20 1 0.00 -0.00 -0.00 0.74 -0.64 0.00 -0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.07 0.03 0.12 -0.00 0.00 -0.00 22 1 -0.00 -0.00 0.00 0.07 0.03 -0.12 -0.00 0.00 0.00 58 59 60 A' A' A' Frequencies -- 3206.7224 3246.8509 3651.3776 Red. masses -- 1.0936 1.0922 1.0759 Frc consts -- 6.6257 6.7842 8.4515 IR Inten -- 1.4452 10.7160 31.0148 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 0.06 -0.07 0.00 0.00 0.00 -0.00 5 6 -0.01 -0.02 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 6 6 -0.08 -0.02 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 35 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 9 1 0.95 0.18 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 10 1 0.08 0.24 0.00 0.03 0.08 0.00 0.00 0.00 -0.00 11 1 0.02 -0.02 -0.00 -0.65 0.75 -0.00 0.00 -0.00 -0.00 12 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.07 -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 -0.00 0.00 0.00 17 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -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 0.22 0.97 -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 35 and mass 78.91834 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 -- 1049.498193 5780.123541 6807.183904 X 0.918253 0.395994 0.000000 Y -0.395994 0.918253 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) 0.08253 0.01498 0.01272 Rotational constants (GHZ): 1.71962 0.31223 0.26512 Zero-point vibrational energy 451427.3 (Joules/Mol) 107.89372 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 36.69 50.86 90.29 173.69 193.99 (Kelvin) 242.94 305.75 308.26 404.47 423.94 462.35 513.76 683.65 722.36 734.12 766.54 817.13 837.85 904.31 1009.98 1044.84 1147.93 1158.43 1231.68 1324.66 1387.52 1426.49 1455.01 1468.43 1512.69 1522.68 1582.18 1669.23 1733.31 1758.33 1791.72 1853.15 1899.02 2016.40 2036.16 2091.54 2116.49 2119.40 2143.75 2160.14 2161.66 2232.64 2315.05 2349.98 2515.75 4324.79 4376.36 4382.45 4478.42 4480.04 4526.67 4571.77 4613.76 4671.49 5253.52 Zero-point correction= 0.171940 (Hartree/Particle) Thermal correction to Energy= 0.184250 Thermal correction to Enthalpy= 0.185194 Thermal correction to Gibbs Free Energy= 0.130864 Sum of electronic and zero-point Energies= -3053.093703 Sum of electronic and thermal Energies= -3053.081393 Sum of electronic and thermal Enthalpies= -3053.080449 Sum of electronic and thermal Free Energies= -3053.134779 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 115.619 44.312 114.347 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.162 Rotational 0.889 2.981 32.090 Vibrational 113.841 38.351 40.095 Vibration 1 0.593 1.985 6.152 Vibration 2 0.594 1.982 5.504 Vibration 3 0.597 1.972 4.369 Vibration 4 0.609 1.932 3.089 Vibration 5 0.613 1.919 2.876 Vibration 6 0.625 1.881 2.448 Vibration 7 0.644 1.822 2.022 Vibration 8 0.644 1.819 2.007 Vibration 9 0.681 1.709 1.527 Vibration 10 0.689 1.684 1.447 Vibration 11 0.707 1.633 1.303 Vibration 12 0.732 1.561 1.135 Vibration 13 0.832 1.305 0.723 Vibration 14 0.857 1.245 0.653 Vibration 15 0.865 1.227 0.633 Vibration 16 0.888 1.178 0.581 Vibration 17 0.924 1.101 0.508 Vibration 18 0.939 1.070 0.481 Q Log10(Q) Ln(Q) Total Bot 0.640745D-60 -60.193315 -138.600229 Total V=0 0.782229D+19 18.893334 43.503509 Vib (Bot) 0.207214D-74 -74.683580 -171.965299 Vib (Bot) 1 0.812009D+01 0.909561 2.094342 Vib (Bot) 2 0.585494D+01 0.767522 1.767285 Vib (Bot) 3 0.328959D+01 0.517141 1.190762 Vib (Bot) 4 0.169250D+01 0.228530 0.526209 Vib (Bot) 5 0.151014D+01 0.179019 0.412206 Vib (Bot) 6 0.119397D+01 0.076992 0.177282 Vib (Bot) 7 0.933698D+00 -0.029794 -0.068602 Vib (Bot) 8 0.925414D+00 -0.033664 -0.077514 Vib (Bot) 9 0.683501D+00 -0.165261 -0.380527 Vib (Bot) 10 0.647351D+00 -0.188860 -0.434866 Vib (Bot) 11 0.584507D+00 -0.233211 -0.536987 Vib (Bot) 12 0.514302D+00 -0.288782 -0.664945 Vib (Bot) 13 0.353433D+00 -0.451693 -1.040062 Vib (Bot) 14 0.326752D+00 -0.485782 -1.118554 Vib (Bot) 15 0.319174D+00 -0.495973 -1.142020 Vib (Bot) 16 0.299404D+00 -0.523742 -1.205960 Vib (Bot) 17 0.271546D+00 -0.566157 -1.303625 Vib (Bot) 18 0.261064D+00 -0.583253 -1.342989 Vib (V=0) 0.252969D+05 4.403068 10.138439 Vib (V=0) 1 0.863547D+01 0.936286 2.155879 Vib (V=0) 2 0.637625D+01 0.804565 1.852580 Vib (V=0) 3 0.382737D+01 0.582900 1.342178 Vib (V=0) 4 0.226481D+01 0.355033 0.817493 Vib (V=0) 5 0.209077D+01 0.320305 0.737531 Vib (V=0) 6 0.179443D+01 0.253927 0.584689 Vib (V=0) 7 0.155915D+01 0.192887 0.444139 Vib (V=0) 8 0.155185D+01 0.190850 0.439449 Vib (V=0) 9 0.134686D+01 0.129323 0.297777 Vib (V=0) 10 0.131796D+01 0.119903 0.276087 Vib (V=0) 11 0.126919D+01 0.103525 0.238376 Vib (V=0) 12 0.121729D+01 0.085394 0.196628 Vib (V=0) 13 0.111230D+01 0.046223 0.106432 Vib (V=0) 14 0.109730D+01 0.040325 0.092852 Vib (V=0) 15 0.109319D+01 0.038695 0.089098 Vib (V=0) 16 0.108279D+01 0.034544 0.079540 Vib (V=0) 17 0.106898D+01 0.028969 0.066704 Vib (V=0) 18 0.106405D+01 0.026963 0.062084 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.134424D+09 8.128477 18.716510 Rotational 0.230032D+07 6.361789 14.648560 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007457 -0.000000000 -0.000016560 2 6 0.000010955 -0.000000000 0.000013462 3 6 0.000056172 0.000000000 -0.000054220 4 6 -0.000011568 -0.000000000 -0.000015715 5 6 0.000031234 -0.000000000 0.000016025 6 6 -0.000031858 -0.000000000 -0.000029169 7 6 -0.000020047 0.000000000 0.000028897 8 35 0.000008400 -0.000000000 0.000011685 9 1 0.000002803 -0.000000000 0.000005990 10 1 -0.000002214 -0.000000000 -0.000003119 11 1 -0.000007042 -0.000000000 0.000005163 12 7 -0.000119958 -0.000000000 0.000031096 13 6 0.000072815 -0.000000000 -0.000051695 14 6 0.000017299 0.000000000 0.000001802 15 1 -0.000013372 -0.000006535 -0.000008610 16 1 -0.000013372 0.000006535 -0.000008610 17 1 -0.000000921 0.000000000 0.000024060 18 8 -0.000011047 -0.000000000 0.000053908 19 1 0.000000597 0.000000000 -0.000008257 20 1 0.000008070 -0.000000000 0.000005438 21 1 0.000015255 -0.000003520 -0.000000785 22 1 0.000015255 0.000003520 -0.000000785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119958 RMS 0.000024702 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000074720 RMS 0.000015571 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 --- 0.00010 0.00086 0.00209 0.00532 0.01261 Eigenvalues --- 0.01351 0.01635 0.01776 0.02050 0.02244 Eigenvalues --- 0.02378 0.02653 0.02804 0.02963 0.03899 Eigenvalues --- 0.05273 0.05756 0.05821 0.05933 0.11001 Eigenvalues --- 0.11862 0.11876 0.12112 0.12327 0.12848 Eigenvalues --- 0.13816 0.13847 0.14402 0.14613 0.14710 Eigenvalues --- 0.17972 0.19297 0.19661 0.20984 0.22120 Eigenvalues --- 0.22534 0.23134 0.24372 0.29015 0.30203 Eigenvalues --- 0.32291 0.33025 0.33679 0.33739 0.34105 Eigenvalues --- 0.34434 0.34668 0.35387 0.35762 0.36297 Eigenvalues --- 0.37199 0.39643 0.42965 0.44954 0.45942 Eigenvalues --- 0.47562 0.50543 0.51146 0.58595 0.80689 Angle between quadratic step and forces= 39.95 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019326 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.54D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84806 0.00001 0.00000 0.00005 0.00005 2.84810 R2 2.05185 -0.00001 0.00000 -0.00003 -0.00003 2.05182 R3 2.07019 0.00000 0.00000 0.00002 0.00002 2.07021 R4 2.07019 0.00000 0.00000 0.00002 0.00002 2.07021 R5 2.67636 -0.00003 0.00000 -0.00004 -0.00004 2.67632 R6 2.63433 0.00003 0.00000 0.00006 0.00006 2.63440 R7 2.63783 -0.00001 0.00000 0.00002 0.00002 2.63785 R8 2.66588 -0.00007 0.00000 -0.00024 -0.00024 2.66564 R9 2.62157 -0.00001 0.00000 -0.00004 -0.00004 2.62153 R10 2.03623 -0.00000 0.00000 -0.00001 -0.00001 2.03621 R11 2.61915 0.00002 0.00000 0.00007 0.00007 2.61922 R12 2.04690 -0.00000 0.00000 -0.00001 -0.00001 2.04689 R13 2.62398 -0.00001 0.00000 -0.00005 -0.00005 2.62393 R14 2.04235 0.00000 0.00000 -0.00000 -0.00000 2.04235 R15 3.64835 -0.00001 0.00000 -0.00008 -0.00008 3.64827 R16 2.60562 0.00005 0.00000 0.00019 0.00019 2.60581 R17 1.90036 0.00001 0.00000 0.00001 0.00001 1.90037 R18 2.86982 -0.00001 0.00000 -0.00008 -0.00008 2.86975 R19 2.29781 0.00005 0.00000 0.00004 0.00004 2.29785 R20 2.06156 -0.00001 0.00000 -0.00004 -0.00004 2.06152 R21 2.06156 -0.00001 0.00000 -0.00004 -0.00004 2.06152 R22 2.06200 -0.00002 0.00000 -0.00006 -0.00006 2.06194 A1 1.94344 0.00000 0.00000 0.00005 0.00005 1.94349 A2 1.94552 -0.00000 0.00000 -0.00005 -0.00005 1.94547 A3 1.94552 -0.00000 0.00000 -0.00005 -0.00005 1.94547 A4 1.87093 0.00001 0.00000 0.00009 0.00009 1.87102 A5 1.87093 0.00001 0.00000 0.00009 0.00009 1.87102 A6 1.88382 -0.00001 0.00000 -0.00014 -0.00014 1.88368 A7 2.09367 -0.00005 0.00000 -0.00017 -0.00017 2.09350 A8 2.15046 0.00005 0.00000 0.00012 0.00012 2.15058 A9 2.03906 0.00000 0.00000 0.00005 0.00005 2.03911 A10 2.11339 0.00000 0.00000 -0.00007 -0.00007 2.11332 A11 2.04192 -0.00002 0.00000 0.00002 0.00002 2.04194 A12 2.12787 0.00001 0.00000 0.00005 0.00005 2.12792 A13 2.08670 0.00001 0.00000 0.00005 0.00005 2.08675 A14 2.08161 0.00000 0.00000 0.00005 0.00005 2.08166 A15 2.11488 -0.00001 0.00000 -0.00010 -0.00010 2.11478 A16 2.11064 -0.00000 0.00000 0.00000 0.00000 2.11064 A17 2.08501 0.00000 0.00000 0.00002 0.00002 2.08502 A18 2.08754 -0.00000 0.00000 -0.00002 -0.00002 2.08752 A19 2.07223 -0.00001 0.00000 -0.00003 -0.00003 2.07220 A20 2.11198 -0.00000 0.00000 -0.00005 -0.00005 2.11194 A21 2.09897 0.00001 0.00000 0.00008 0.00008 2.09905 A22 2.14435 -0.00000 0.00000 0.00000 0.00000 2.14435 A23 2.11146 0.00001 0.00000 -0.00000 -0.00000 2.11146 A24 2.02737 -0.00001 0.00000 0.00000 0.00000 2.02737 A25 2.26176 0.00000 0.00000 0.00003 0.00003 2.26179 A26 2.01334 0.00000 0.00000 0.00004 0.00004 2.01337 A27 2.00809 -0.00000 0.00000 -0.00006 -0.00006 2.00802 A28 1.99680 -0.00001 0.00000 -0.00007 -0.00007 1.99673 A29 2.17035 -0.00002 0.00000 -0.00012 -0.00012 2.17023 A30 2.11603 0.00004 0.00000 0.00020 0.00020 2.11623 A31 1.89280 0.00001 0.00000 0.00009 0.00009 1.89289 A32 1.89280 0.00001 0.00000 0.00009 0.00009 1.89289 A33 1.99373 -0.00002 0.00000 -0.00022 -0.00022 1.99351 A34 1.87582 0.00001 0.00000 0.00014 0.00014 1.87596 A35 1.90263 0.00000 0.00000 -0.00004 -0.00004 1.90258 A36 1.90263 0.00000 0.00000 -0.00004 -0.00004 1.90258 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 -1.05314 0.00001 0.00000 0.00012 0.00012 -1.05302 D4 2.08845 0.00001 0.00000 0.00012 0.00012 2.08857 D5 1.05314 -0.00001 0.00000 -0.00012 -0.00012 1.05302 D6 -2.08845 -0.00001 0.00000 -0.00012 -0.00012 -2.08857 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 2.12559 -0.00001 0.00000 -0.00013 -0.00013 2.12545 D40 -2.12559 0.00001 0.00000 0.00013 0.00013 -2.12545 D41 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D42 -1.01601 -0.00001 0.00000 -0.00013 -0.00013 -1.01614 D43 1.01601 0.00001 0.00000 0.00013 0.00013 1.01614 D44 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000847 0.001800 YES RMS Displacement 0.000193 0.001200 YES Predicted change in Energy=-4.411992D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5071 -DE/DX = 0.0 ! ! R2 R(1,20) 1.0858 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0955 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0955 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4163 -DE/DX = 0.0 ! ! R6 R(2,7) 1.394 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3959 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4107 -DE/DX = -0.0001 ! ! R9 R(4,5) 1.3873 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0775 -DE/DX = 0.0 ! ! R11 R(5,6) 1.386 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0832 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3885 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0808 -DE/DX = 0.0 ! ! R15 R(7,8) 1.9306 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3788 -DE/DX = 0.0001 ! ! R17 R(12,19) 1.0056 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5186 -DE/DX = 0.0 ! ! R19 R(13,18) 1.216 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0909 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0909 -DE/DX = 0.0 ! ! R22 R(14,17) 1.0912 -DE/DX = 0.0 ! ! A1 A(2,1,20) 111.3509 -DE/DX = 0.0 ! ! A2 A(2,1,21) 111.4699 -DE/DX = 0.0 ! ! A3 A(2,1,22) 111.4699 -DE/DX = 0.0 ! ! A4 A(20,1,21) 107.1962 -DE/DX = 0.0 ! ! A5 A(20,1,22) 107.1962 -DE/DX = 0.0 ! ! A6 A(21,1,22) 107.9349 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.9582 -DE/DX = -0.0001 ! ! A8 A(1,2,7) 123.2123 -DE/DX = 0.0 ! ! A9 A(3,2,7) 116.8294 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.0885 -DE/DX = 0.0 ! ! A11 A(2,3,12) 116.9935 -DE/DX = 0.0 ! ! A12 A(4,3,12) 121.918 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.5588 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.2672 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.1739 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.9307 -DE/DX = 0.0 ! ! A17 A(4,5,10) 119.462 -DE/DX = 0.0 ! ! A18 A(6,5,10) 119.6073 -DE/DX = 0.0 ! ! A19 A(5,6,7) 118.7302 -DE/DX = 0.0 ! ! A20 A(5,6,9) 121.0078 -DE/DX = 0.0 ! ! A21 A(7,6,9) 120.2621 -DE/DX = 0.0 ! ! A22 A(2,7,6) 122.8624 -DE/DX = 0.0 ! ! A23 A(2,7,8) 120.9779 -DE/DX = 0.0 ! ! A24 A(6,7,8) 116.1597 -DE/DX = 0.0 ! ! A25 A(3,12,13) 129.5894 -DE/DX = 0.0 ! ! A26 A(3,12,19) 115.3557 -DE/DX = 0.0 ! ! A27 A(13,12,19) 115.0548 -DE/DX = 0.0 ! ! A28 A(12,13,14) 114.4081 -DE/DX = 0.0 ! ! A29 A(12,13,18) 124.3521 -DE/DX = 0.0 ! ! A30 A(14,13,18) 121.2398 -DE/DX = 0.0 ! ! A31 A(13,14,15) 108.4493 -DE/DX = 0.0 ! ! A32 A(13,14,16) 108.4493 -DE/DX = 0.0 ! ! A33 A(13,14,17) 114.2321 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.4767 -DE/DX = 0.0 ! ! A35 A(15,14,17) 109.0126 -DE/DX = 0.0 ! ! A36 A(16,14,17) 109.0126 -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) -60.3405 -DE/DX = 0.0 ! ! D4 D(21,1,2,7) 119.6595 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) 60.3405 -DE/DX = 0.0 ! ! D6 D(22,1,2,7) -119.6595 -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) 121.7871 -DE/DX = 0.0 ! ! D40 D(12,13,14,16) -121.7871 -DE/DX = 0.0 ! ! D41 D(12,13,14,17) 0.0 -DE/DX = 0.0 ! ! D42 D(18,13,14,15) -58.2129 -DE/DX = 0.0 ! ! D43 D(18,13,14,16) 58.2129 -DE/DX = 0.0 ! ! D44 D(18,13,14,17) 180.0 -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 0.119241D+01 0.303080D+01 0.101096D+02 x 0.234673D+00 0.596479D+00 0.198964D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.116909D+01 -0.297152D+01 -0.991193D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.144400D+03 0.213978D+02 0.238083D+02 aniso 0.102228D+03 0.151486D+02 0.168551D+02 xx 0.201842D+03 0.299100D+02 0.332793D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.839173D+02 0.124353D+02 0.138361D+02 zx -0.114406D+00 -0.169533D-01 -0.188631D-01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.147439D+03 0.218482D+02 0.243094D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 -0.00000000 -0.00000000 6 0.56051444 -0.00000000 -2.79235535 6 3.09696703 -0.00000000 -3.64636053 6 3.66702130 -0.00000000 -6.22185964 6 1.72001754 -0.00000000 -7.97737083 6 -0.78428949 0.00000000 -7.21029406 6 -1.31640845 0.00000000 -4.64083572 35 -4.84919300 0.00000000 -3.72985933 1 -2.30295275 0.00000000 -8.57589430 1 2.16574331 -0.00000000 -9.97515408 1 5.61647569 -0.00000000 -6.80994215 7 5.00171111 -0.00000000 -1.78119300 6 7.59300140 -0.00000000 -2.05409827 6 9.04609687 -0.00000000 0.42065571 1 10.26476832 -1.66228814 0.46165660 1 10.26476832 1.66228814 0.46165660 1 7.85314996 -0.00000000 2.10253530 8 8.68378472 -0.00000000 -4.07650855 1 4.38167285 -0.00000000 0.01516705 1 -2.02067519 0.00000000 0.35632411 1 0.78557016 -1.67412727 0.93051901 1 0.78557016 1.67412727 0.93051901 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.119241D+01 0.303080D+01 0.101096D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.119241D+01 0.303080D+01 0.101096D+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 0.144400D+03 0.213978D+02 0.238083D+02 aniso 0.102228D+03 0.151486D+02 0.168551D+02 xx 0.199691D+03 0.295912D+02 0.329246D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.839173D+02 0.124353D+02 0.138361D+02 zx 0.106031D+02 0.157122D+01 0.174822D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.149590D+03 0.221670D+02 0.246641D+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 6-May-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -311+G(2d,p) Freq\\C9H10ONBr 3-bromo-2-methylacetanilide\\0,1\C,0.,0., 0.\C,0.,0.,1.507126506\C,1.2270415669,0.,2.214367565\C,1.2545756388,0. ,3.6099765516\C,0.0615878376,0.,4.3180134242\C,-1.1578288988,0.,3.6592 210444\C,-1.1663101913,0.,2.2706969586\Br,-2.9043432063,0.,1.430134430 1\H,-2.0879743731,0.,4.2095708894\H,0.0847831712,0.,5.4009391326\H,2.2 047607975,0.,4.1181164776\N,2.4095240533,0.,1.4450367888\C,3.725535731 9,0.,1.8564981465\C,4.7371758783,0.,0.7238599276\H,5.3737265612,0.8796 449997,0.8295063372\H,5.3737265612,-0.8796449997,0.8295063372\H,4.2934 015815,0.,-0.2729857002\O,4.0808400725,0.,3.0193807133\H,2.2749132879, 0.,0.4484612244\H,-1.0112730229,0.,-0.3953145291\H,0.5044847556,0.8859 099998,-0.4009657544\H,0.5044847556,-0.8859099998,-0.4009657544\\Versi on=ES64L-G16RevC.01\State=1-A'\HF=-3053.2656428\RMSD=3.177e-09\RMSF=2. 470e-05\ZeroPoint=0.1719396\Thermal=0.1842499\ETot=-3053.0813929\HTot= -3053.0804487\GTot=-3053.1347786\Dipole=0.2346728,0.,-1.1690867\Dipole Deriv=-0.0069415,0.,0.0146828,0.,0.1493523,0.,-0.0146861,0.,-0.0079499 ,-0.5349472,0.,0.0694381,0.,-0.0602065,0.,-0.1702047,0.,0.0988609,1.05 84657,0.,-0.3474814,0.,0.0850959,0.,-0.5775672,0.,0.224625,-0.2253203, 0.,-0.0209993,0.,-0.1332302,0.,0.2227119,0.,-0.1610564,0.1835949,0.,0. 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0.0405723,0.,0.1401897,-0.0046264,0.,-0.0914203,0.,0.0752125,0.,-0.021 1709,0.,0.0676722,0.037434,-0.0751747,0.0676009,-0.0801762,-0.0455684, 0.0656395,0.0297775,0.0192315,-0.0322842,0.037434,0.0751747,0.0676009, 0.0801762,-0.0455684,-0.0656395,0.0297775,-0.0192315,-0.0322842\Polar= 201.8424769,0.,83.9173226,-0.1144064,0.,147.4387498\Quadrupole=-3.7658 858,-1.4397379,5.2056236,0.,-10.110613,0.\PG=CS [SG(C9H6Br1N1O1),X(H4) ]\NImag=0\\0.58583627,0.,0.52414428,0.01607103,0.,0.46988746,-0.089533 06,0.,-0.00099442,0.62186742,0.,-0.06958942,0.,0.,0.16297871,-0.003059 88,0.,-0.19588015,-0.03248423,0.,0.62496552,0.00231059,0.,-0.01146649, -0.21240700,0.,-0.09648531,0.61086776,0.,0.00438237,0.,0.,-0.06980278, 0.,0.,0.15261076,-0.02682131,0.,-0.02004079,-0.03000003,0.,-0.16505426 ,0.00092740,0.,0.69136414,-0.00550296,0.,-0.00143016,0.03079836,0.,-0. 02879780,-0.13291512,0.,-0.04887739,0.75512485,0.,0.00548158,0.,0.,0.0 0773817,0.,0.,-0.06511054,0.,0.,0.12845500,-0.00264547,0.,0.00212135,- 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THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE; ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C. EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK Job cpu time: 0 days 1 hours 23 minutes 35.5 seconds. Elapsed time: 0 days 0 hours 5 minutes 15.8 seconds. File lengths (MBytes): RWF= 332 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 16 at Tue May 26 14:15:00 2026.