Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385211/Gau-296902.inp" -scrdir="/scratch/webmo-1704971/385211/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 296903. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 21-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------- C9H10ONBr 5-bromo-2-methylacetanilide ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 Br 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 1.5073 B2 1.41194 B3 1.39909 B4 1.3856 B5 1.38286 B6 1.39229 B7 1.08369 B8 1.08103 B9 1.92682 B10 1.07649 B11 1.40842 B12 1.37042 B13 1.51316 B14 1.09118 B15 1.09118 B16 1.0894 B17 1.22585 B18 1.00774 B19 1.08911 B20 1.09467 B21 1.09467 A1 121.60775 A2 120.32591 A3 119.03322 A4 122.25886 A5 117.87446 A6 118.8087 A7 121.41859 A8 119.27265 A9 121.38064 A10 122.10477 A11 129.94455 A12 114.86818 A13 108.55925 A14 108.55925 A15 113.84456 A16 121.33917 A17 115.07775 A18 110.43921 A19 111.9422 A20 111.9422 D1 180. D2 0. D3 0. D4 0. D5 180. D6 180. D7 180. D8 180. D9 180. D10 0. D11 180. D12 121.61459 D13 -121.61459 D14 0. D15 -58.38541 D16 180. D17 180. D18 -60.42413 D19 60.42413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5073 estimate D2E/DX2 ! ! R2 R(1,20) 1.0891 estimate D2E/DX2 ! ! R3 R(1,21) 1.0947 estimate D2E/DX2 ! ! R4 R(1,22) 1.0947 estimate D2E/DX2 ! ! R5 R(2,3) 1.4119 estimate D2E/DX2 ! ! R6 R(2,7) 1.3911 estimate D2E/DX2 ! ! R7 R(3,4) 1.3991 estimate D2E/DX2 ! ! R8 R(3,12) 1.4084 estimate D2E/DX2 ! ! R9 R(4,5) 1.3856 estimate D2E/DX2 ! ! R10 R(4,11) 1.0765 estimate D2E/DX2 ! ! R11 R(5,6) 1.3829 estimate D2E/DX2 ! ! R12 R(5,10) 1.9268 estimate D2E/DX2 ! ! R13 R(6,7) 1.3923 estimate D2E/DX2 ! ! R14 R(6,9) 1.081 estimate D2E/DX2 ! ! R15 R(7,8) 1.0837 estimate D2E/DX2 ! ! R16 R(12,13) 1.3704 estimate D2E/DX2 ! ! R17 R(12,19) 1.0077 estimate D2E/DX2 ! ! R18 R(13,14) 1.5132 estimate D2E/DX2 ! ! R19 R(13,18) 1.2259 estimate D2E/DX2 ! ! R20 R(14,15) 1.0912 estimate D2E/DX2 ! ! R21 R(14,16) 1.0912 estimate D2E/DX2 ! ! R22 R(14,17) 1.0894 estimate D2E/DX2 ! ! A1 A(2,1,20) 110.4392 estimate D2E/DX2 ! ! A2 A(2,1,21) 111.9422 estimate D2E/DX2 ! ! A3 A(2,1,22) 111.9422 estimate D2E/DX2 ! ! A4 A(20,1,21) 107.368 estimate D2E/DX2 ! ! A5 A(20,1,22) 107.368 estimate D2E/DX2 ! ! A6 A(21,1,22) 107.55 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.6078 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.2769 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.1153 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.3259 estimate D2E/DX2 ! ! A11 A(2,3,12) 117.5693 estimate D2E/DX2 ! ! A12 A(4,3,12) 122.1048 estimate D2E/DX2 ! ! A13 A(3,4,5) 119.0332 estimate D2E/DX2 ! ! A14 A(3,4,11) 119.5861 estimate D2E/DX2 ! ! A15 A(5,4,11) 121.3806 estimate D2E/DX2 ! ! A16 A(4,5,6) 122.2589 estimate D2E/DX2 ! ! A17 A(4,5,10) 118.4685 estimate D2E/DX2 ! ! A18 A(6,5,10) 119.2726 estimate D2E/DX2 ! ! A19 A(5,6,7) 117.8745 estimate D2E/DX2 ! ! A20 A(5,6,9) 121.4186 estimate D2E/DX2 ! ! A21 A(7,6,9) 120.7069 estimate D2E/DX2 ! ! A22 A(2,7,6) 122.3922 estimate D2E/DX2 ! ! A23 A(2,7,8) 118.7991 estimate D2E/DX2 ! ! A24 A(6,7,8) 118.8087 estimate D2E/DX2 ! ! A25 A(3,12,13) 129.9446 estimate D2E/DX2 ! ! A26 A(3,12,19) 115.0778 estimate D2E/DX2 ! ! A27 A(13,12,19) 114.9777 estimate D2E/DX2 ! ! A28 A(12,13,14) 114.8682 estimate D2E/DX2 ! ! A29 A(12,13,18) 123.7926 estimate D2E/DX2 ! ! A30 A(14,13,18) 121.3392 estimate D2E/DX2 ! ! A31 A(13,14,15) 108.5592 estimate D2E/DX2 ! ! A32 A(13,14,16) 108.5592 estimate D2E/DX2 ! ! A33 A(13,14,17) 113.8446 estimate D2E/DX2 ! ! A34 A(15,14,16) 107.6672 estimate D2E/DX2 ! ! A35 A(15,14,17) 109.0175 estimate D2E/DX2 ! ! A36 A(16,14,17) 109.0175 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) -60.4241 estimate D2E/DX2 ! ! D4 D(21,1,2,7) 119.5759 estimate D2E/DX2 ! ! D5 D(22,1,2,3) 60.4241 estimate D2E/DX2 ! ! D6 D(22,1,2,7) -119.5759 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) 121.6146 estimate D2E/DX2 ! ! D40 D(12,13,14,16) -121.6146 estimate D2E/DX2 ! ! D41 D(12,13,14,17) 0.0 estimate D2E/DX2 ! ! D42 D(18,13,14,15) -58.3854 estimate D2E/DX2 ! ! D43 D(18,13,14,16) 58.3854 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 1.507305 3 6 0 1.202484 0.000000 2.247302 4 6 0 1.171186 0.000000 3.646045 5 6 0 -0.055036 0.000000 4.291230 6 6 0 -1.252749 0.000000 3.600015 7 6 0 -1.201358 0.000000 2.208672 8 1 0 -2.131001 0.000000 1.651764 9 1 0 -2.201952 0.000000 4.117359 10 35 0 -0.079152 0.000000 6.217901 11 1 0 2.095194 0.000000 4.198351 12 7 0 2.411971 0.000000 1.525647 13 6 0 3.705908 0.000000 1.977067 14 6 0 4.758947 0.000000 0.890441 15 1 0 5.390044 0.880914 1.018399 16 1 0 5.390044 -0.880914 1.018399 17 1 0 4.349887 0.000000 -0.119238 18 8 0 4.014082 0.000000 3.163551 19 1 0 2.311091 0.000000 0.522964 20 1 0 -1.020540 0.000000 -0.380331 21 1 0 0.501163 0.883073 -0.409046 22 1 0 0.501163 -0.883073 -0.409046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507305 0.000000 3 C 2.548791 1.411937 0.000000 4 C 3.829533 2.438419 1.399093 0.000000 5 C 4.291582 2.784469 2.399791 1.385599 0.000000 6 C 3.811757 2.439020 2.803213 2.424372 1.382856 7 C 2.514258 1.391107 2.404153 2.773988 2.377204 8 H 2.696199 2.135892 3.386265 3.857667 3.358036 9 H 4.669179 3.414817 3.884237 3.405906 2.153945 10 Br 6.218405 4.711261 4.172319 2.859683 1.926822 11 H 4.692120 3.410509 2.145582 1.076491 2.152235 12 N 2.853980 2.412041 1.408419 2.456753 3.706018 13 C 4.200303 3.735563 2.517966 3.034848 4.415886 14 C 4.841535 4.798760 3.806507 4.523868 5.894048 15 H 5.555693 5.483394 4.452176 5.047702 6.413761 16 H 5.555693 5.483394 4.452176 5.047702 6.413761 17 H 4.351521 4.644046 3.937850 4.927626 6.233424 18 O 5.110862 4.342350 2.957126 2.883550 4.222485 19 H 2.369522 2.511985 2.049963 3.324608 4.449537 20 H 1.089106 2.145849 3.441844 4.584251 4.770290 21 H 1.094670 2.168728 2.885802 4.203869 4.814745 22 H 1.094670 2.168728 2.885802 4.203869 4.814745 6 7 8 9 10 6 C 0.000000 7 C 1.392292 0.000000 8 H 2.137057 1.083689 0.000000 9 H 1.081032 2.155057 2.466615 0.000000 10 Br 2.868912 4.163324 5.005966 2.986396 0.000000 11 H 3.400989 3.850465 4.934149 4.297909 2.967551 12 N 4.211077 3.677319 4.544722 5.291999 5.312527 13 C 5.217493 4.912728 5.845966 6.283602 5.684307 14 C 6.594109 6.104340 6.931882 7.672490 7.196459 15 H 7.181048 6.755690 7.598900 8.247301 7.597561 16 H 7.181048 6.755690 7.598900 8.247301 7.597561 17 H 6.724759 6.019593 6.718509 7.802266 7.731476 18 O 5.284885 5.302133 6.328313 6.288786 5.107212 19 H 4.708418 3.896013 4.583271 5.769509 6.176210 20 H 3.987114 2.595309 2.315714 4.650263 6.665048 21 H 4.464146 3.245127 3.457607 5.345558 6.710664 22 H 4.464146 3.245127 3.457607 5.345558 6.710664 11 12 13 14 15 11 H 0.000000 12 N 2.691411 0.000000 13 C 2.743812 1.370420 0.000000 14 C 4.247099 2.431416 1.513158 0.000000 15 H 4.663062 3.146781 2.128701 1.091177 0.000000 16 H 4.663062 3.146781 2.128701 1.091177 1.761828 17 H 4.870854 2.541883 2.192990 1.089395 1.775431 18 O 2.180124 2.291176 1.225853 2.392039 2.696471 19 H 3.681722 1.007745 2.014926 2.475285 3.240589 20 H 5.538242 3.926179 5.281726 5.917544 6.620275 21 H 4.954681 2.859028 4.091911 4.538414 5.093011 22 H 4.954681 2.859028 4.091911 4.538414 5.389843 16 17 18 19 20 16 H 0.000000 17 H 1.775431 0.000000 18 O 2.696471 3.299920 0.000000 19 H 3.240589 2.137549 3.142113 0.000000 20 H 6.620275 5.376770 6.156826 3.451913 0.000000 21 H 5.389843 3.959354 5.087619 2.219077 1.759609 22 H 5.093011 3.959354 5.087619 2.219077 1.759609 21 22 21 H 0.000000 22 H 1.766146 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 -1.303791 -3.283442 0.000000 2 6 0 -0.381767 -2.091034 0.000000 3 6 0 -0.880377 -0.770067 0.000000 4 6 0 -0.000000 0.317314 0.000000 5 6 0 1.364710 0.077626 0.000000 6 6 0 1.889386 -1.201830 0.000000 7 6 0 0.997641 -2.271067 0.000000 8 1 0 1.392406 -3.280296 0.000000 9 1 0 2.956749 -1.373199 0.000000 10 35 0 2.562340 1.587038 0.000000 11 1 0 -0.393122 1.319456 0.000000 12 7 0 -2.278625 -0.601111 0.000000 13 6 0 -3.026105 0.547508 0.000000 14 6 0 -4.523844 0.332041 0.000000 15 1 0 -4.944824 0.819312 0.880914 16 1 0 -4.944824 0.819312 -0.880914 17 1 0 -4.817868 -0.716926 0.000000 18 8 0 -2.544121 1.674631 0.000000 19 1 0 -2.812165 -1.456028 0.000000 20 1 0 -0.729106 -4.208585 0.000000 21 1 0 -1.950470 -3.300470 0.883073 22 1 0 -1.950470 -3.300470 -0.883073 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0157499 0.3779068 0.2763775 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 921.5373674891 Hartrees. NAtoms= 22 NActive= 22 NUniq= 20 SFac= 1.21D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 2.21D-06 NBF= 288 122 NBsUse= 408 1.00D-06 EigRej= 8.59D-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) = -3053.26764714 A.U. after 14 cycles NFock= 14 Conv=0.59D-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 -- -482.81293 -62.46712 -56.28698 -56.28306 -56.28295 Alpha occ. eigenvalues -- -19.10289 -14.37191 -10.29275 -10.23797 -10.23296 Alpha occ. eigenvalues -- -10.20077 -10.19340 -10.19006 -10.18942 -10.18571 Alpha occ. eigenvalues -- -10.18290 -8.68551 -6.51659 -6.50408 -6.50377 Alpha occ. eigenvalues -- -2.62695 -2.62330 -2.62313 -2.61313 -2.61311 Alpha occ. eigenvalues -- -1.05476 -0.96367 -0.88025 -0.81960 -0.78106 Alpha occ. eigenvalues -- -0.76617 -0.74326 -0.69589 -0.65608 -0.61197 Alpha occ. eigenvalues -- -0.59036 -0.53927 -0.50284 -0.49874 -0.47826 Alpha occ. eigenvalues -- -0.47316 -0.45004 -0.44598 -0.42620 -0.42145 Alpha occ. eigenvalues -- -0.41892 -0.41644 -0.40772 -0.37952 -0.37771 Alpha occ. eigenvalues -- -0.36051 -0.33317 -0.30342 -0.28825 -0.27102 Alpha occ. eigenvalues -- -0.25428 -0.23695 Alpha virt. eigenvalues -- -0.03886 -0.02695 -0.02005 -0.01390 0.00575 Alpha virt. eigenvalues -- 0.01328 0.01827 0.02685 0.03203 0.03334 Alpha virt. eigenvalues -- 0.03894 0.05001 0.05240 0.05494 0.05681 Alpha virt. eigenvalues -- 0.06623 0.07428 0.07933 0.08559 0.08989 Alpha virt. eigenvalues -- 0.09411 0.09716 0.10791 0.10934 0.11441 Alpha virt. eigenvalues -- 0.13065 0.13296 0.13580 0.14068 0.14414 Alpha virt. eigenvalues -- 0.14843 0.15301 0.15774 0.16434 0.16814 Alpha virt. eigenvalues -- 0.17644 0.17733 0.18201 0.18863 0.19828 Alpha virt. eigenvalues -- 0.19893 0.20324 0.20503 0.20995 0.21534 Alpha virt. eigenvalues -- 0.22119 0.23200 0.23636 0.23838 0.24667 Alpha virt. eigenvalues -- 0.25019 0.25520 0.25889 0.26286 0.26734 Alpha virt. eigenvalues -- 0.27298 0.28520 0.29485 0.29494 0.30155 Alpha virt. eigenvalues -- 0.30803 0.32608 0.32813 0.33973 0.34126 Alpha virt. eigenvalues -- 0.35248 0.35413 0.36588 0.36934 0.37622 Alpha virt. eigenvalues -- 0.39787 0.41126 0.42176 0.43225 0.44209 Alpha virt. eigenvalues -- 0.44465 0.44784 0.46071 0.47257 0.47803 Alpha virt. eigenvalues -- 0.48304 0.50040 0.50699 0.52237 0.52826 Alpha virt. eigenvalues -- 0.53029 0.53738 0.53900 0.54450 0.56023 Alpha virt. eigenvalues -- 0.57392 0.57664 0.57967 0.59522 0.60482 Alpha virt. eigenvalues -- 0.60622 0.60919 0.61672 0.62056 0.62118 Alpha virt. eigenvalues -- 0.62770 0.64629 0.66352 0.66415 0.67329 Alpha virt. eigenvalues -- 0.68373 0.68638 0.69462 0.70283 0.70814 Alpha virt. eigenvalues -- 0.71113 0.73290 0.74052 0.75356 0.75739 Alpha virt. eigenvalues -- 0.76611 0.78146 0.78826 0.78916 0.79145 Alpha virt. eigenvalues -- 0.81464 0.82225 0.83199 0.85077 0.85367 Alpha virt. eigenvalues -- 0.85850 0.87042 0.88229 0.88409 0.92821 Alpha virt. eigenvalues -- 0.93274 0.94650 0.95250 0.96806 0.98495 Alpha virt. eigenvalues -- 1.00342 1.00418 1.03213 1.04782 1.06548 Alpha virt. eigenvalues -- 1.08053 1.10627 1.11056 1.11847 1.14791 Alpha virt. eigenvalues -- 1.14821 1.16154 1.16175 1.16947 1.18597 Alpha virt. eigenvalues -- 1.20641 1.21842 1.22253 1.24655 1.25889 Alpha virt. eigenvalues -- 1.26718 1.28578 1.29438 1.30545 1.31151 Alpha virt. eigenvalues -- 1.31637 1.33064 1.34727 1.36125 1.37068 Alpha virt. eigenvalues -- 1.38932 1.42067 1.43388 1.44833 1.45995 Alpha virt. eigenvalues -- 1.46564 1.49504 1.53307 1.54433 1.55607 Alpha virt. eigenvalues -- 1.60050 1.62091 1.62673 1.64532 1.67345 Alpha virt. eigenvalues -- 1.69631 1.71979 1.72284 1.75420 1.76097 Alpha virt. eigenvalues -- 1.78157 1.78919 1.80356 1.83225 1.83335 Alpha virt. eigenvalues -- 1.85659 1.87412 1.90788 1.92042 1.92151 Alpha virt. eigenvalues -- 1.95381 1.95594 1.97854 1.99865 2.00275 Alpha virt. eigenvalues -- 2.04212 2.06226 2.08077 2.13532 2.15174 Alpha virt. eigenvalues -- 2.17178 2.19933 2.21840 2.25570 2.25611 Alpha virt. eigenvalues -- 2.27464 2.27954 2.30111 2.32335 2.33414 Alpha virt. eigenvalues -- 2.34011 2.34359 2.36102 2.40577 2.43533 Alpha virt. eigenvalues -- 2.49484 2.52021 2.54563 2.59545 2.61613 Alpha virt. eigenvalues -- 2.64043 2.64447 2.64778 2.67969 2.69636 Alpha virt. eigenvalues -- 2.72451 2.76007 2.76845 2.80694 2.80706 Alpha virt. eigenvalues -- 2.81250 2.84463 2.84510 2.87324 2.89622 Alpha virt. eigenvalues -- 2.89643 2.91105 2.97256 2.99962 3.05904 Alpha virt. eigenvalues -- 3.10049 3.10790 3.13022 3.13587 3.15978 Alpha virt. eigenvalues -- 3.17275 3.19880 3.21141 3.22229 3.24143 Alpha virt. eigenvalues -- 3.26990 3.27449 3.28306 3.29099 3.32736 Alpha virt. eigenvalues -- 3.35490 3.36359 3.36863 3.39515 3.43079 Alpha virt. eigenvalues -- 3.44523 3.45277 3.45696 3.48726 3.49137 Alpha virt. eigenvalues -- 3.49525 3.50569 3.51946 3.52347 3.57337 Alpha virt. eigenvalues -- 3.58053 3.59343 3.60873 3.62061 3.62966 Alpha virt. eigenvalues -- 3.63388 3.65082 3.68321 3.71987 3.72621 Alpha virt. eigenvalues -- 3.76504 3.78645 3.79305 3.82720 3.86845 Alpha virt. eigenvalues -- 3.90147 3.90934 3.92933 3.94391 3.96937 Alpha virt. eigenvalues -- 3.98067 4.05920 4.09541 4.18661 4.19096 Alpha virt. eigenvalues -- 4.19500 4.20718 4.27916 4.35334 4.36018 Alpha virt. eigenvalues -- 4.40091 4.50331 4.62614 4.78490 4.81720 Alpha virt. eigenvalues -- 4.97174 5.05174 5.07165 5.08260 5.13099 Alpha virt. eigenvalues -- 5.27926 5.33485 5.43204 5.56827 5.74079 Alpha virt. eigenvalues -- 6.11528 6.20305 6.25239 6.26145 6.41989 Alpha virt. eigenvalues -- 6.43562 6.82819 6.92067 6.99825 7.06168 Alpha virt. eigenvalues -- 7.24791 7.30273 7.57152 7.69924 7.87927 Alpha virt. eigenvalues -- 23.64485 23.92347 23.96517 24.01715 24.07582 Alpha virt. eigenvalues -- 24.08739 24.12451 24.17132 24.23423 35.70427 Alpha virt. eigenvalues -- 48.12729 50.04879 289.77932 289.90869 290.10527 Alpha virt. eigenvalues -- 1020.96767 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.233011 -0.272494 -0.559756 -0.020824 0.153278 -0.034040 2 C -0.272494 7.123966 0.314464 -0.625016 0.591286 -0.182005 3 C -0.559756 0.314464 8.139584 0.179613 -1.871933 0.078497 4 C -0.020824 -0.625016 0.179613 6.287764 -0.136003 -0.536652 5 C 0.153278 0.591286 -1.871933 -0.136003 7.632769 0.110468 6 C -0.034040 -0.182005 0.078497 -0.536652 0.110468 6.297687 7 C -0.069804 -0.982388 -0.096729 0.516774 -0.475624 0.330712 8 H -0.002791 -0.098159 0.011233 0.006927 0.022353 -0.006542 9 H -0.001765 0.011184 0.003294 -0.011370 -0.071295 0.449354 10 Br -0.000020 0.023791 -0.040702 0.037649 0.026170 0.048679 11 H -0.007202 -0.006456 -0.022706 0.434848 -0.056669 -0.003925 12 N 0.030897 -0.151319 -0.022858 -0.006086 0.025717 -0.020863 13 C -0.006001 -0.150143 0.079302 -0.025533 -0.155564 0.021376 14 C -0.076303 -0.004861 -0.140682 -0.035914 -0.010390 0.005250 15 H -0.001075 0.001412 -0.008986 -0.000075 -0.000441 0.000121 16 H -0.001075 0.001412 -0.008986 -0.000075 -0.000441 0.000121 17 H 0.005352 -0.006664 0.036437 -0.003387 0.000125 -0.000400 18 O -0.003641 0.009584 -0.302550 0.098209 0.050117 0.002140 19 H -0.017904 0.012267 -0.083210 0.018586 -0.002678 0.004575 20 H 0.399897 -0.080711 0.007081 -0.002830 -0.004121 0.024702 21 H 0.409339 -0.040782 -0.004754 0.003174 0.004184 -0.004632 22 H 0.409339 -0.040782 -0.004754 0.003174 0.004184 -0.004632 7 8 9 10 11 12 1 C -0.069804 -0.002791 -0.001765 -0.000020 -0.007202 0.030897 2 C -0.982388 -0.098159 0.011184 0.023791 -0.006456 -0.151319 3 C -0.096729 0.011233 0.003294 -0.040702 -0.022706 -0.022858 4 C 0.516774 0.006927 -0.011370 0.037649 0.434848 -0.006086 5 C -0.475624 0.022353 -0.071295 0.026170 -0.056669 0.025717 6 C 0.330712 -0.006542 0.449354 0.048679 -0.003925 -0.020863 7 C 6.523249 0.395478 -0.041018 0.035068 0.003063 0.059426 8 H 0.395478 0.589764 -0.005713 -0.000568 0.000060 -0.000544 9 H -0.041018 -0.005713 0.557873 -0.004489 0.000103 0.000323 10 Br 0.035068 -0.000568 -0.004489 34.942550 -0.009336 -0.000355 11 H 0.003063 0.000060 0.000103 -0.009336 0.477544 -0.008659 12 N 0.059426 -0.000544 0.000323 -0.000355 -0.008659 6.709407 13 C 0.059064 0.000141 0.000528 -0.005556 0.001883 0.390486 14 C 0.031704 0.000019 0.000078 0.000539 0.007073 -0.062026 15 H 0.000094 0.000000 -0.000000 0.000004 0.000001 0.001733 16 H 0.000094 0.000000 -0.000000 0.000004 0.000001 0.001733 17 H -0.001250 0.000000 0.000000 -0.000024 0.000009 -0.006345 18 O 0.015690 -0.000009 -0.000001 0.002168 -0.000753 0.016526 19 H 0.012169 -0.000089 -0.000002 0.000083 -0.000193 0.362951 20 H 0.024507 0.005825 -0.000080 -0.000024 0.000021 0.000229 21 H -0.012847 0.000193 0.000018 -0.000003 -0.000000 0.000197 22 H -0.012847 0.000193 0.000018 -0.000003 -0.000000 0.000197 13 14 15 16 17 18 1 C -0.006001 -0.076303 -0.001075 -0.001075 0.005352 -0.003641 2 C -0.150143 -0.004861 0.001412 0.001412 -0.006664 0.009584 3 C 0.079302 -0.140682 -0.008986 -0.008986 0.036437 -0.302550 4 C -0.025533 -0.035914 -0.000075 -0.000075 -0.003387 0.098209 5 C -0.155564 -0.010390 -0.000441 -0.000441 0.000125 0.050117 6 C 0.021376 0.005250 0.000121 0.000121 -0.000400 0.002140 7 C 0.059064 0.031704 0.000094 0.000094 -0.001250 0.015690 8 H 0.000141 0.000019 0.000000 0.000000 0.000000 -0.000009 9 H 0.000528 0.000078 -0.000000 -0.000000 0.000000 -0.000001 10 Br -0.005556 0.000539 0.000004 0.000004 -0.000024 0.002168 11 H 0.001883 0.007073 0.000001 0.000001 0.000009 -0.000753 12 N 0.390486 -0.062026 0.001733 0.001733 -0.006345 0.016526 13 C 5.310835 -0.481867 -0.035565 -0.035565 -0.047220 0.433044 14 C -0.481867 6.130014 0.418598 0.418598 0.372290 0.011545 15 H -0.035565 0.418598 0.523789 -0.023798 -0.027728 -0.000525 16 H -0.035565 0.418598 -0.023798 0.523789 -0.027728 -0.000525 17 H -0.047220 0.372290 -0.027728 -0.027728 0.583669 0.006363 18 O 0.433044 0.011545 -0.000525 -0.000525 0.006363 8.138442 19 H -0.034457 0.039772 -0.000813 -0.000813 0.007928 0.005045 20 H 0.000066 0.000892 0.000000 0.000000 -0.000014 0.000008 21 H 0.001984 -0.001210 -0.000036 0.000018 0.000024 -0.000063 22 H 0.001984 -0.001210 0.000018 -0.000036 0.000024 -0.000063 19 20 21 22 1 C -0.017904 0.399897 0.409339 0.409339 2 C 0.012267 -0.080711 -0.040782 -0.040782 3 C -0.083210 0.007081 -0.004754 -0.004754 4 C 0.018586 -0.002830 0.003174 0.003174 5 C -0.002678 -0.004121 0.004184 0.004184 6 C 0.004575 0.024702 -0.004632 -0.004632 7 C 0.012169 0.024507 -0.012847 -0.012847 8 H -0.000089 0.005825 0.000193 0.000193 9 H -0.000002 -0.000080 0.000018 0.000018 10 Br 0.000083 -0.000024 -0.000003 -0.000003 11 H -0.000193 0.000021 -0.000000 -0.000000 12 N 0.362951 0.000229 0.000197 0.000197 13 C -0.034457 0.000066 0.001984 0.001984 14 C 0.039772 0.000892 -0.001210 -0.001210 15 H -0.000813 0.000000 -0.000036 0.000018 16 H -0.000813 0.000000 0.000018 -0.000036 17 H 0.007928 -0.000014 0.000024 0.000024 18 O 0.005045 0.000008 -0.000063 -0.000063 19 H 0.466982 -0.000366 0.001580 0.001580 20 H -0.000366 0.536617 -0.020851 -0.020851 21 H 0.001580 -0.020851 0.577974 -0.049312 22 H 0.001580 -0.020851 -0.049312 0.577974 Mulliken charges: 1 1 C -0.566415 2 C 0.552414 3 C 0.319102 4 C -0.182954 5 C 0.164508 6 C -0.579990 7 C -0.314585 8 H 0.082230 9 H 0.112963 10 Br -0.055623 11 H 0.191292 12 N -0.320766 13 C 0.676776 14 C -0.621910 15 H 0.153271 16 H 0.153271 17 H 0.108538 18 O -0.480750 19 H 0.207006 20 H 0.130004 21 H 0.135808 22 H 0.135808 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.164796 2 C 0.552414 3 C 0.319102 4 C 0.008339 5 C 0.164508 6 C -0.467027 7 C -0.232355 10 Br -0.055623 12 N -0.113760 13 C 0.676776 14 C -0.206829 18 O -0.480750 Electronic spatial extent (au): = 3607.9420 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8750 Y= -5.0895 Z= -0.0000 Tot= 5.8454 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.2895 YY= -81.8563 ZZ= -86.4909 XY= 6.0744 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9227 YY= -1.6440 ZZ= -6.2787 XY= 6.0744 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.5089 YYY= 21.2934 ZZZ= -0.0000 XYY= 33.0083 XXY= -6.5755 XXZ= -0.0000 XZZ= 15.6674 YZZ= 21.7064 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2559.2557 YYYY= -1377.3758 ZZZZ= -111.7152 XXXY= -143.0901 XXXZ= -0.0000 YYYX= -117.4054 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -704.8354 XXZZ= -488.2171 YYZZ= -268.7564 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -56.1812 N-N= 9.215373674891D+02 E-N=-9.111519115096D+03 KE= 3.048434991125D+03 Symmetry A' KE= 2.654430124979D+03 Symmetry A" KE= 3.940048661453D+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 0.000347851 -0.000000000 0.000976323 2 6 0.000289645 0.000000000 0.001592444 3 6 -0.001998078 0.000000000 0.001021950 4 6 -0.000186274 -0.000000000 -0.001000575 5 6 0.000416776 0.000000000 0.003017098 6 6 0.000315709 -0.000000000 -0.002079807 7 6 0.000194418 -0.000000000 0.000725465 8 1 -0.000265272 0.000000000 -0.000247102 9 1 0.000321150 -0.000000000 0.000284782 10 35 -0.000177186 0.000000000 -0.002328421 11 1 0.000562428 0.000000000 0.000156091 12 7 -0.003428560 -0.000000000 -0.004627700 13 6 0.005397676 0.000000000 0.016396645 14 6 0.001196346 -0.000000000 -0.000246394 15 1 0.000054904 -0.000326276 0.000035434 16 1 0.000054904 0.000326276 0.000035434 17 1 -0.000030132 -0.000000000 -0.001364548 18 8 -0.002389843 -0.000000000 -0.011946656 19 1 -0.000457982 0.000000000 0.001211948 20 1 0.000024063 0.000000000 -0.000465108 21 1 -0.000121271 0.000653275 -0.000573651 22 1 -0.000121271 -0.000653275 -0.000573651 ------------------------------------------------------------------- Cartesian Forces: Max 0.016396645 RMS 0.002798116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012163553 RMS 0.001403472 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00592 0.00669 0.01208 0.01498 0.01580 Eigenvalues --- 0.01832 0.01899 0.02026 0.02083 0.02186 Eigenvalues --- 0.02195 0.02198 0.02253 0.02268 0.02298 Eigenvalues --- 0.06896 0.06992 0.07191 0.07600 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17001 Eigenvalues --- 0.22000 0.22375 0.23505 0.24601 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.31035 Eigenvalues --- 0.31623 0.34279 0.34279 0.34677 0.34677 Eigenvalues --- 0.34883 0.34916 0.35552 0.35870 0.36422 Eigenvalues --- 0.41543 0.42567 0.44253 0.45654 0.46352 Eigenvalues --- 0.46480 0.47588 0.48135 0.50896 0.92836 RFO step: Lambda=-3.27068861D-04 EMin= 5.91889898D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00671900 RMS(Int)= 0.00001364 Iteration 2 RMS(Cart)= 0.00002247 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000222 ClnCor: largest displacement from symmetrization is 7.09D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84839 0.00064 0.00000 0.00201 0.00201 2.85040 R2 2.05811 0.00014 0.00000 0.00040 0.00040 2.05851 R3 2.06863 0.00069 0.00000 0.00200 0.00200 2.07063 R4 2.06863 0.00069 0.00000 0.00200 0.00200 2.07063 R5 2.66817 -0.00095 0.00000 -0.00222 -0.00222 2.66596 R6 2.62881 -0.00072 0.00000 -0.00158 -0.00158 2.62723 R7 2.64390 -0.00088 0.00000 -0.00191 -0.00191 2.64199 R8 2.66153 0.00060 0.00000 0.00135 0.00135 2.66288 R9 2.61840 -0.00030 0.00000 -0.00056 -0.00056 2.61784 R10 2.03427 0.00056 0.00000 0.00154 0.00154 2.03582 R11 2.61322 0.00028 0.00000 0.00062 0.00062 2.61384 R12 3.64117 -0.00233 0.00000 -0.01366 -0.01366 3.62751 R13 2.63105 -0.00110 0.00000 -0.00237 -0.00237 2.62868 R14 2.04286 -0.00015 0.00000 -0.00041 -0.00041 2.04245 R15 2.04788 0.00035 0.00000 0.00100 0.00100 2.04887 R16 2.58972 0.00500 0.00000 0.00983 0.00983 2.59955 R17 1.90436 -0.00116 0.00000 -0.00250 -0.00250 1.90186 R18 2.85945 0.00199 0.00000 0.00642 0.00642 2.86587 R19 2.31653 -0.01216 0.00000 -0.01310 -0.01310 2.30343 R20 2.06203 -0.00023 0.00000 -0.00066 -0.00066 2.06137 R21 2.06203 -0.00023 0.00000 -0.00066 -0.00066 2.06137 R22 2.05866 0.00128 0.00000 0.00365 0.00365 2.06231 A1 1.92753 0.00033 0.00000 0.00088 0.00088 1.92841 A2 1.95376 0.00038 0.00000 0.00296 0.00296 1.95672 A3 1.95376 0.00038 0.00000 0.00296 0.00296 1.95672 A4 1.87393 -0.00055 0.00000 -0.00452 -0.00451 1.86941 A5 1.87393 -0.00055 0.00000 -0.00452 -0.00451 1.86941 A6 1.87710 -0.00007 0.00000 0.00163 0.00162 1.87872 A7 2.12246 -0.00005 0.00000 -0.00008 -0.00008 2.12237 A8 2.09923 -0.00003 0.00000 -0.00004 -0.00004 2.09919 A9 2.06150 0.00008 0.00000 0.00012 0.00012 2.06162 A10 2.10008 0.00065 0.00000 0.00255 0.00255 2.10263 A11 2.05197 0.00006 0.00000 0.00027 0.00027 2.05225 A12 2.13113 -0.00071 0.00000 -0.00282 -0.00282 2.12831 A13 2.07752 -0.00041 0.00000 -0.00164 -0.00164 2.07588 A14 2.08717 0.00005 0.00000 -0.00016 -0.00016 2.08701 A15 2.11849 0.00036 0.00000 0.00180 0.00180 2.12029 A16 2.13382 -0.00049 0.00000 -0.00172 -0.00172 2.13210 A17 2.06767 0.00062 0.00000 0.00237 0.00237 2.07003 A18 2.08170 -0.00013 0.00000 -0.00064 -0.00064 2.08106 A19 2.05730 0.00064 0.00000 0.00299 0.00299 2.06029 A20 2.11915 -0.00073 0.00000 -0.00407 -0.00406 2.11509 A21 2.10673 0.00009 0.00000 0.00107 0.00107 2.10781 A22 2.13615 -0.00047 0.00000 -0.00230 -0.00230 2.13385 A23 2.07344 0.00016 0.00000 0.00066 0.00066 2.07410 A24 2.07360 0.00031 0.00000 0.00163 0.00163 2.07524 A25 2.26796 -0.00129 0.00000 -0.00585 -0.00585 2.26211 A26 2.00849 0.00010 0.00000 -0.00050 -0.00050 2.00798 A27 2.00674 0.00119 0.00000 0.00635 0.00635 2.01309 A28 2.00483 -0.00012 0.00000 -0.00049 -0.00049 2.00434 A29 2.16059 0.00086 0.00000 0.00344 0.00344 2.16403 A30 2.11777 -0.00074 0.00000 -0.00295 -0.00295 2.11482 A31 1.89472 -0.00006 0.00000 -0.00078 -0.00078 1.89394 A32 1.89472 -0.00006 0.00000 -0.00078 -0.00078 1.89394 A33 1.98696 0.00077 0.00000 0.00566 0.00566 1.99262 A34 1.87915 -0.00027 0.00000 -0.00354 -0.00354 1.87561 A35 1.90271 -0.00022 0.00000 -0.00054 -0.00054 1.90217 A36 1.90271 -0.00022 0.00000 -0.00054 -0.00054 1.90217 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 -1.05460 -0.00022 0.00000 -0.00316 -0.00316 -1.05776 D4 2.08699 -0.00022 0.00000 -0.00316 -0.00316 2.08383 D5 1.05460 0.00022 0.00000 0.00316 0.00316 1.05776 D6 -2.08699 0.00022 0.00000 0.00316 0.00316 -2.08383 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 2.12257 0.00019 0.00000 0.00252 0.00252 2.12510 D40 -2.12257 -0.00019 0.00000 -0.00252 -0.00252 -2.12510 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -1.01902 0.00019 0.00000 0.00252 0.00252 -1.01650 D43 1.01902 -0.00019 0.00000 -0.00252 -0.00252 1.01650 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.012164 0.000450 NO RMS Force 0.001403 0.000300 NO Maximum Displacement 0.028494 0.001800 NO RMS Displacement 0.006727 0.001200 NO Predicted change in Energy=-1.636899D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005756 -0.000000 -0.000862 2 6 0 -0.003651 -0.000000 1.507506 3 6 0 1.198927 -0.000000 2.245110 4 6 0 1.173281 -0.000000 3.642957 5 6 0 -0.051132 -0.000000 4.290931 6 6 0 -1.249590 -0.000000 3.600353 7 6 0 -1.203331 -0.000000 2.210083 8 1 0 -2.134552 -0.000000 1.654787 9 1 0 -2.196146 -0.000000 4.122078 10 35 0 -0.075109 -0.000000 6.210377 11 1 0 2.100298 -0.000000 4.191804 12 7 0 2.408158 -0.000000 1.521630 13 6 0 3.704886 -0.000000 1.980791 14 6 0 4.764804 -0.000000 0.896122 15 1 0 5.396290 0.879494 1.028887 16 1 0 5.396290 -0.879494 1.028887 17 1 0 4.364966 -0.000000 -0.119322 18 8 0 4.009893 -0.000000 3.160935 19 1 0 2.305702 -0.000000 0.520438 20 1 0 -1.026690 -0.000000 -0.380741 21 1 0 0.491919 0.884451 -0.414001 22 1 0 0.491919 -0.884451 -0.414001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508369 0.000000 3 C 2.548657 1.410764 0.000000 4 C 3.829823 2.438303 1.398082 0.000000 5 C 4.292033 2.783831 2.397505 1.385301 0.000000 6 C 3.809969 2.435646 2.798556 2.423245 1.383184 7 C 2.514451 1.390269 2.402513 2.775142 2.378548 8 H 2.696839 2.135984 3.385345 3.859349 3.360044 9 H 4.668666 3.412188 3.879373 3.403322 2.151650 10 Br 6.211626 4.703415 4.164914 2.854843 1.919596 11 H 4.691898 3.410580 2.145247 1.077308 2.153712 12 N 2.853939 2.411851 1.409136 2.454577 3.703665 13 C 4.206639 3.738615 2.519860 3.028501 4.409583 14 C 4.854156 4.807490 3.812513 4.521520 5.892196 15 H 5.569201 5.491990 4.457641 5.043875 6.410058 16 H 5.569201 5.491990 4.457641 5.043875 6.410058 17 H 4.372327 4.661693 3.951499 4.933720 6.241174 18 O 5.111008 4.340780 2.956394 2.877275 4.215308 19 H 2.369514 2.511457 2.049255 3.321521 4.446492 20 H 1.089318 2.147576 3.442160 4.585850 4.772445 21 H 1.095728 2.172564 2.890154 4.207780 4.818044 22 H 1.095728 2.172564 2.890154 4.207780 4.818044 6 7 8 9 10 6 C 0.000000 7 C 1.391039 0.000000 8 H 2.137378 1.084216 0.000000 9 H 1.080818 2.154393 2.468060 0.000000 10 Br 2.862103 4.156349 4.999471 2.976541 0.000000 11 H 3.401699 3.852425 4.936639 4.297010 2.967664 12 N 4.207161 3.676523 4.544661 5.287906 5.305748 13 C 5.212467 4.913570 5.848530 6.277523 5.672545 14 C 6.594376 6.111067 6.940943 7.672133 7.187912 15 H 7.180088 6.761933 7.607814 8.245388 7.586669 16 H 7.180088 6.761933 7.607814 8.245388 7.586669 17 H 6.734925 6.035897 6.737298 7.812661 7.731711 18 O 5.277807 5.299229 6.326349 6.280026 5.097680 19 H 4.703826 3.894639 4.582860 5.765280 6.167955 20 H 3.987329 2.596839 2.317484 4.652205 6.659456 21 H 4.464319 3.246836 3.458394 5.346398 6.707173 22 H 4.464319 3.246836 3.458394 5.346398 6.707173 11 12 13 14 15 11 H 0.000000 12 N 2.687863 0.000000 13 C 2.731901 1.375620 0.000000 14 C 4.238056 2.438246 1.516553 0.000000 15 H 4.652001 3.153607 2.130840 1.090830 0.000000 16 H 4.652001 3.153607 2.130840 1.090830 1.758988 17 H 4.869757 2.553786 2.201404 1.091329 1.776380 18 O 2.170080 2.291916 1.218922 2.387315 2.690954 19 H 3.677108 1.006421 2.022460 2.487634 3.253270 20 H 5.539514 3.926474 5.288160 5.930581 6.634398 21 H 4.958082 2.863720 4.103710 4.555900 5.112221 22 H 4.958082 2.863720 4.103710 4.555900 5.407983 16 17 18 19 20 16 H 0.000000 17 H 1.776380 0.000000 18 O 2.690954 3.299419 0.000000 19 H 3.253270 2.156353 3.142689 0.000000 20 H 6.634398 5.397989 6.157162 3.452095 0.000000 21 H 5.407983 3.983664 5.092992 2.223789 1.757707 22 H 5.112221 3.983664 5.092992 2.223789 1.757707 21 22 21 H 0.000000 22 H 1.768902 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 -1.313442 -3.279933 0.000000 2 6 0 -0.386729 -2.089816 0.000000 3 6 0 -0.880561 -0.768307 0.000000 4 6 0 0.000000 0.317623 0.000000 5 6 0 1.363840 0.074722 0.000000 6 6 0 1.883367 -1.207187 0.000000 7 6 0 0.991223 -2.274459 0.000000 8 1 0 1.383392 -3.285265 0.000000 9 1 0 2.950509 -1.378577 0.000000 10 35 0 2.564120 1.572779 0.000000 11 1 0 -0.392824 1.320759 0.000000 12 7 0 -2.278907 -0.594260 0.000000 13 6 0 -3.018320 0.565740 0.000000 14 6 0 -4.521290 0.363217 0.000000 15 1 0 -4.937281 0.856524 0.879494 16 1 0 -4.937281 0.856524 -0.879494 17 1 0 -4.831143 -0.683200 0.000000 18 8 0 -2.532355 1.683599 0.000000 19 1 0 -2.814372 -1.446410 0.000000 20 1 0 -0.742601 -4.207701 0.000000 21 1 0 -1.959966 -3.299240 0.884451 22 1 0 -1.959966 -3.299240 -0.884451 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0145443 0.3791350 0.2769441 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 922.3004683500 Hartrees. NAtoms= 22 NActive= 22 NUniq= 20 SFac= 1.21D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 2.20D-06 NBF= 288 122 NBsUse= 408 1.00D-06 EigRej= 8.49D-07 NBFU= 286 122 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385211/Gau-296903.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 -0.000000 -0.000000 0.002266 Ang= 0.26 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') ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3053.26784583 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000255138 -0.000000000 0.000349693 2 6 0.000330855 0.000000000 0.000006002 3 6 -0.000303578 -0.000000000 0.000074338 4 6 -0.000060156 -0.000000000 -0.000277461 5 6 0.000197791 0.000000000 0.001063227 6 6 -0.000110341 -0.000000000 -0.001009558 7 6 -0.000362155 0.000000000 0.000269734 8 1 0.000021624 -0.000000000 0.000001181 9 1 0.000022817 0.000000000 0.000184412 10 35 -0.000090155 0.000000000 0.000058727 11 1 -0.000159693 -0.000000000 -0.000000675 12 7 -0.001237187 -0.000000000 -0.001589972 13 6 0.002363101 0.000000000 0.005312633 14 6 -0.000023132 -0.000000000 -0.000907275 15 1 -0.000035109 0.000047643 0.000074497 16 1 -0.000035109 -0.000047643 0.000074497 17 1 0.000033391 0.000000000 -0.000013147 18 8 -0.000766382 -0.000000000 -0.003541924 19 1 0.000143229 -0.000000000 0.000081311 20 1 -0.000094702 -0.000000000 -0.000111877 21 1 -0.000045124 0.000022011 -0.000049182 22 1 -0.000045124 -0.000022011 -0.000049182 ------------------------------------------------------------------- Cartesian Forces: Max 0.005312633 RMS 0.000911652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003620817 RMS 0.000449434 Search for a local minimum. Step number 2 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.99D-04 DEPred=-1.64D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.97D-02 DXNew= 5.0454D-01 8.9232D-02 Trust test= 1.21D+00 RLast= 2.97D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00592 0.00669 0.01211 0.01498 0.01580 Eigenvalues --- 0.01832 0.01899 0.02026 0.02083 0.02186 Eigenvalues --- 0.02195 0.02198 0.02253 0.02268 0.02298 Eigenvalues --- 0.06850 0.06936 0.07183 0.07597 0.15613 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16145 0.17241 Eigenvalues --- 0.21855 0.22320 0.23587 0.24238 0.24700 Eigenvalues --- 0.25000 0.25000 0.25000 0.26265 0.30686 Eigenvalues --- 0.31780 0.34279 0.34341 0.34677 0.34690 Eigenvalues --- 0.34884 0.35106 0.35579 0.35888 0.36575 Eigenvalues --- 0.41171 0.42200 0.43608 0.45677 0.46050 Eigenvalues --- 0.46445 0.47080 0.48127 0.48619 0.78896 RFO step: Lambda=-3.43045509D-05 EMin= 5.91889898D-03 Quartic linear search produced a step of 0.27042. Iteration 1 RMS(Cart)= 0.00549404 RMS(Int)= 0.00000914 Iteration 2 RMS(Cart)= 0.00001523 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 ClnCor: largest displacement from symmetrization is 1.07D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85040 -0.00014 0.00054 -0.00089 -0.00035 2.85005 R2 2.05851 0.00013 0.00011 0.00040 0.00051 2.05902 R3 2.07063 0.00002 0.00054 -0.00027 0.00027 2.07089 R4 2.07063 0.00002 0.00054 -0.00027 0.00027 2.07089 R5 2.66596 -0.00024 -0.00060 -0.00035 -0.00095 2.66500 R6 2.62723 0.00019 -0.00043 0.00074 0.00031 2.62754 R7 2.64199 0.00028 -0.00052 0.00112 0.00061 2.64260 R8 2.66288 0.00064 0.00037 0.00161 0.00198 2.66486 R9 2.61784 0.00035 -0.00015 0.00107 0.00091 2.61875 R10 2.03582 -0.00014 0.00042 -0.00074 -0.00032 2.03550 R11 2.61384 0.00046 0.00017 0.00114 0.00131 2.61515 R12 3.62751 0.00006 -0.00369 0.00275 -0.00095 3.62656 R13 2.62868 -0.00026 -0.00064 -0.00034 -0.00098 2.62771 R14 2.04245 0.00007 -0.00011 0.00031 0.00020 2.04265 R15 2.04887 -0.00002 0.00027 -0.00023 0.00004 2.04891 R16 2.59955 0.00178 0.00266 0.00281 0.00547 2.60502 R17 1.90186 -0.00010 -0.00068 0.00015 -0.00052 1.90134 R18 2.86587 0.00051 0.00173 0.00101 0.00275 2.86862 R19 2.30343 -0.00362 -0.00354 -0.00278 -0.00632 2.29711 R20 2.06137 0.00003 -0.00018 0.00021 0.00003 2.06140 R21 2.06137 0.00003 -0.00018 0.00021 0.00003 2.06140 R22 2.06231 -0.00000 0.00099 -0.00061 0.00038 2.06269 A1 1.92841 0.00007 0.00024 0.00022 0.00046 1.92887 A2 1.95672 0.00005 0.00080 -0.00005 0.00075 1.95746 A3 1.95672 0.00005 0.00080 -0.00005 0.00075 1.95746 A4 1.86941 -0.00008 -0.00122 0.00001 -0.00121 1.86820 A5 1.86941 -0.00008 -0.00122 0.00001 -0.00121 1.86820 A6 1.87872 -0.00002 0.00044 -0.00014 0.00029 1.87902 A7 2.12237 -0.00018 -0.00002 -0.00083 -0.00085 2.12152 A8 2.09919 0.00000 -0.00001 0.00012 0.00011 2.09930 A9 2.06162 0.00018 0.00003 0.00071 0.00074 2.06236 A10 2.10263 -0.00012 0.00069 -0.00112 -0.00043 2.10220 A11 2.05225 -0.00039 0.00007 -0.00200 -0.00192 2.05032 A12 2.12831 0.00052 -0.00076 0.00312 0.00236 2.13067 A13 2.07588 0.00019 -0.00044 0.00146 0.00101 2.07690 A14 2.08701 -0.00001 -0.00004 0.00009 0.00005 2.08706 A15 2.12029 -0.00018 0.00049 -0.00155 -0.00106 2.11923 A16 2.13210 -0.00042 -0.00047 -0.00175 -0.00221 2.12988 A17 2.07003 0.00037 0.00064 0.00145 0.00209 2.07212 A18 2.08106 0.00005 -0.00017 0.00030 0.00012 2.08118 A19 2.06029 0.00024 0.00081 0.00088 0.00169 2.06198 A20 2.11509 -0.00030 -0.00110 -0.00140 -0.00250 2.11259 A21 2.10781 0.00005 0.00029 0.00052 0.00081 2.10862 A22 2.13385 -0.00006 -0.00062 -0.00018 -0.00080 2.13305 A23 2.07410 0.00002 0.00018 0.00009 0.00027 2.07437 A24 2.07524 0.00004 0.00044 0.00009 0.00053 2.07577 A25 2.26211 0.00032 -0.00158 0.00283 0.00124 2.26336 A26 2.00798 -0.00003 -0.00014 0.00018 0.00004 2.00803 A27 2.01309 -0.00029 0.00172 -0.00301 -0.00129 2.01180 A28 2.00434 -0.00104 -0.00013 -0.00520 -0.00534 1.99900 A29 2.16403 0.00069 0.00093 0.00291 0.00384 2.16787 A30 2.11482 0.00035 -0.00080 0.00229 0.00150 2.11632 A31 1.89394 -0.00013 -0.00021 -0.00096 -0.00117 1.89277 A32 1.89394 -0.00013 -0.00021 -0.00096 -0.00117 1.89277 A33 1.99262 0.00011 0.00153 0.00002 0.00155 1.99417 A34 1.87561 0.00008 -0.00096 0.00102 0.00007 1.87567 A35 1.90217 0.00003 -0.00015 0.00047 0.00032 1.90249 A36 1.90217 0.00003 -0.00015 0.00047 0.00032 1.90249 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 -1.05776 -0.00002 -0.00086 0.00013 -0.00073 -1.05849 D4 2.08383 -0.00002 -0.00086 0.00013 -0.00073 2.08310 D5 1.05776 0.00002 0.00086 -0.00013 0.00073 1.05849 D6 -2.08383 0.00002 0.00086 -0.00013 0.00073 -2.08310 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 2.12510 0.00002 0.00068 -0.00009 0.00059 2.12569 D40 -2.12510 -0.00002 -0.00068 0.00009 -0.00059 -2.12569 D41 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D42 -1.01650 0.00002 0.00068 -0.00009 0.00059 -1.01590 D43 1.01650 -0.00002 -0.00068 0.00009 -0.00059 1.01590 D44 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003621 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.019153 0.001800 NO RMS Displacement 0.005493 0.001200 NO Predicted change in Energy=-2.665388D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000351 -0.000000 0.001528 2 6 0 -0.002022 -0.000000 1.509711 3 6 0 1.198905 -0.000000 2.249040 4 6 0 1.170332 -0.000000 3.647150 5 6 0 -0.055204 -0.000000 4.294034 6 6 0 -1.251984 -0.000000 3.599172 7 6 0 -1.203524 -0.000000 2.209495 8 1 0 -2.133576 -0.000000 1.652208 9 1 0 -2.199044 -0.000000 4.120207 10 35 0 -0.085244 -0.000000 6.212895 11 1 0 2.096028 -0.000000 4.197889 12 7 0 2.408840 -0.000000 1.524697 13 6 0 3.708992 -0.000000 1.982856 14 6 0 4.762467 -0.000000 0.889907 15 1 0 5.394545 0.879529 1.019727 16 1 0 5.394545 -0.879529 1.019727 17 1 0 4.357182 -0.000000 -0.123591 18 8 0 4.019459 -0.000000 3.158116 19 1 0 2.306187 -0.000000 0.523802 20 1 0 -1.020405 -0.000000 -0.381470 21 1 0 0.497625 0.884660 -0.411175 22 1 0 0.497625 -0.884660 -0.411175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508183 0.000000 3 C 2.547454 1.410260 0.000000 4 C 3.828976 2.437840 1.398402 0.000000 5 C 4.292857 2.784832 2.398915 1.385785 0.000000 6 C 3.809151 2.434801 2.798163 2.422792 1.383877 7 C 2.514506 1.390434 2.402754 2.775256 2.379904 8 H 2.697293 2.136312 3.385504 3.859483 3.361380 9 H 4.668807 3.411978 3.879087 3.402423 2.150875 10 Br 6.211946 4.703920 4.166675 2.856487 1.919095 11 H 4.690869 3.410003 2.145424 1.077138 2.153380 12 N 2.850306 2.410909 1.410184 2.457379 3.706852 13 C 4.205341 3.741055 2.524162 3.035567 4.417094 14 C 4.844961 4.804634 3.813950 4.528335 5.898986 15 H 5.560144 5.489680 4.459616 5.051821 6.418288 16 H 5.560144 5.489680 4.459616 5.051821 6.418288 17 H 4.359329 4.655141 3.950202 4.937054 6.243762 18 O 5.111059 4.346211 2.963435 2.890791 4.230034 19 H 2.364929 2.509949 2.050005 3.323472 4.448688 20 H 1.089585 2.147945 3.441644 4.585751 4.774092 21 H 1.095868 2.173033 2.889837 4.207750 4.819465 22 H 1.095868 2.173033 2.889837 4.207750 4.819465 6 7 8 9 10 6 C 0.000000 7 C 1.390522 0.000000 8 H 2.137259 1.084235 0.000000 9 H 1.080925 2.154502 2.468867 0.000000 10 Br 2.862311 4.156652 4.999553 2.974474 0.000000 11 H 3.401125 3.852370 4.936603 4.295775 2.969545 12 N 4.207741 3.676701 4.544206 5.288598 5.310335 13 C 5.217640 4.917742 5.851917 6.282767 5.682381 14 C 6.596494 6.110185 6.938048 7.674468 7.199618 15 H 7.183555 6.761925 7.605670 8.249190 7.600700 16 H 7.183555 6.761925 7.605670 8.249190 7.600700 17 H 6.732141 6.030319 6.729295 7.809860 7.738618 18 O 5.289862 5.308430 6.334635 6.292487 5.116664 19 H 4.703029 3.893537 4.580917 5.764654 6.171282 20 H 3.987373 2.597428 2.318404 4.653416 6.660343 21 H 4.463927 3.247221 3.458814 5.346781 6.708253 22 H 4.463927 3.247221 3.458814 5.346781 6.708253 11 12 13 14 15 11 H 0.000000 12 N 2.691433 0.000000 13 C 2.740078 1.378516 0.000000 14 C 4.248840 2.437727 1.518007 0.000000 15 H 4.664172 3.153252 2.131261 1.090847 0.000000 16 H 4.664172 3.153252 2.131261 1.090847 1.759057 17 H 4.877295 2.552036 2.203921 1.091528 1.776758 18 O 2.186484 2.293938 1.215577 2.386804 2.690194 19 H 3.680093 1.006145 2.024031 2.483413 3.249226 20 H 5.539195 3.923416 5.287460 5.920980 6.624840 21 H 4.957922 2.860589 4.102059 4.545802 5.101699 22 H 4.957922 2.860589 4.102059 4.545802 5.398117 16 17 18 19 20 16 H 0.000000 17 H 1.776758 0.000000 18 O 2.690194 3.299039 0.000000 19 H 3.249226 2.150744 3.142437 0.000000 20 H 6.624840 5.383767 6.158644 3.447569 0.000000 21 H 5.398117 3.970077 5.091736 2.219843 1.757248 22 H 5.101699 3.970077 5.091736 2.219843 1.757248 21 22 21 H 0.000000 22 H 1.769319 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 -1.295664 -3.283402 -0.000000 2 6 0 -0.374519 -2.089204 -0.000000 3 6 0 -0.875332 -0.770865 -0.000000 4 6 0 -0.000000 0.319696 0.000000 5 6 0 1.365750 0.084905 -0.000000 6 6 0 1.890397 -1.195666 -0.000000 7 6 0 1.004446 -2.267414 -0.000000 8 1 0 1.401620 -3.276284 -0.000000 9 1 0 2.958703 -1.360352 -0.000000 10 35 0 2.559844 1.587258 0.000000 11 1 0 -0.397714 1.320720 0.000000 12 7 0 -2.275960 -0.606974 0.000000 13 6 0 -3.026890 0.549058 0.000000 14 6 0 -4.528331 0.325409 0.000000 15 1 0 -4.950070 0.813786 0.879529 16 1 0 -4.950070 0.813786 -0.879529 17 1 0 -4.825268 -0.724954 0.000000 18 8 0 -2.556154 1.669787 0.000000 19 1 0 -2.805041 -1.462778 0.000000 20 1 0 -0.720870 -4.209041 -0.000000 21 1 0 -1.942007 -3.306755 0.884660 22 1 0 -1.942007 -3.306755 -0.884660 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0162253 0.3779097 0.2764145 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 921.8893794597 Hartrees. NAtoms= 22 NActive= 22 NUniq= 20 SFac= 1.21D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 2.23D-06 NBF= 288 122 NBsUse= 408 1.00D-06 EigRej= 8.50D-07 NBFU= 286 122 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385211/Gau-296903.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999995 0.000000 -0.000000 -0.003068 Ang= -0.35 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) = -3053.26786708 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093842 -0.000000000 -0.000041878 2 6 0.000030421 -0.000000000 -0.000195895 3 6 0.000260776 0.000000000 -0.000197886 4 6 0.000116111 0.000000000 -0.000227764 5 6 0.000206111 0.000000000 -0.000024137 6 6 -0.000091653 0.000000000 -0.000076467 7 6 -0.000126962 0.000000000 0.000096981 8 1 0.000039820 -0.000000000 0.000030274 9 1 -0.000025861 -0.000000000 0.000023838 10 35 0.000013109 -0.000000000 0.000027941 11 1 0.000115021 0.000000000 0.000084734 12 7 -0.000485043 -0.000000000 0.000286321 13 6 0.000367128 0.000000000 -0.000111790 14 6 -0.000002312 -0.000000000 -0.000426850 15 1 0.000012573 0.000036251 -0.000000965 16 1 0.000012573 -0.000036251 -0.000000965 17 1 0.000035068 0.000000000 0.000215267 18 8 -0.000463163 0.000000000 0.000426296 19 1 0.000091554 0.000000000 -0.000005244 20 1 -0.000004451 0.000000000 0.000018909 21 1 -0.000003489 -0.000060390 0.000049640 22 1 -0.000003489 0.000060390 0.000049640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000485043 RMS 0.000147958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000864130 RMS 0.000197208 Search for a local minimum. Step number 3 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.13D-05 DEPred=-2.67D-05 R= 7.97D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-02 DXNew= 5.0454D-01 4.0591D-02 Trust test= 7.97D-01 RLast= 1.35D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00592 0.00669 0.01212 0.01498 0.01580 Eigenvalues --- 0.01832 0.01899 0.02026 0.02083 0.02186 Eigenvalues --- 0.02195 0.02198 0.02252 0.02268 0.02298 Eigenvalues --- 0.06843 0.06938 0.07179 0.07617 0.14918 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16181 0.17335 Eigenvalues --- 0.19576 0.22505 0.23544 0.24010 0.24689 Eigenvalues --- 0.25000 0.25000 0.25493 0.29944 0.31520 Eigenvalues --- 0.31934 0.34279 0.34358 0.34677 0.34690 Eigenvalues --- 0.34928 0.35243 0.35604 0.35881 0.36590 Eigenvalues --- 0.41472 0.42883 0.44092 0.45622 0.46313 Eigenvalues --- 0.46406 0.47721 0.48510 0.49435 0.79550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.14096155D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.95970 0.04030 Iteration 1 RMS(Cart)= 0.00475691 RMS(Int)= 0.00000484 Iteration 2 RMS(Cart)= 0.00000875 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 5.52D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85005 -0.00008 0.00001 -0.00028 -0.00026 2.84979 R2 2.05902 -0.00000 -0.00002 0.00009 0.00007 2.05909 R3 2.07089 -0.00007 -0.00001 -0.00013 -0.00014 2.07075 R4 2.07089 -0.00007 -0.00001 -0.00013 -0.00014 2.07075 R5 2.66500 0.00016 0.00004 0.00013 0.00017 2.66518 R6 2.62754 0.00016 -0.00001 0.00038 0.00036 2.62790 R7 2.64260 -0.00020 -0.00002 -0.00027 -0.00030 2.64230 R8 2.66486 -0.00057 -0.00008 -0.00072 -0.00080 2.66406 R9 2.61875 -0.00014 -0.00004 -0.00009 -0.00012 2.61863 R10 2.03550 0.00014 0.00001 0.00027 0.00028 2.03578 R11 2.61515 0.00011 -0.00005 0.00043 0.00037 2.61552 R12 3.62656 0.00003 0.00004 -0.00000 0.00004 3.62660 R13 2.62771 0.00000 0.00004 -0.00015 -0.00012 2.62759 R14 2.04265 0.00003 -0.00001 0.00012 0.00011 2.04276 R15 2.04891 -0.00005 -0.00000 -0.00011 -0.00012 2.04879 R16 2.60502 -0.00000 -0.00022 0.00099 0.00077 2.60579 R17 1.90134 -0.00000 0.00002 -0.00010 -0.00008 1.90126 R18 2.86862 0.00019 -0.00011 0.00103 0.00092 2.86953 R19 2.29711 0.00029 0.00025 -0.00088 -0.00062 2.29648 R20 2.06140 0.00004 -0.00000 0.00010 0.00010 2.06150 R21 2.06140 0.00004 -0.00000 0.00010 0.00010 2.06150 R22 2.06269 -0.00021 -0.00002 -0.00046 -0.00047 2.06221 A1 1.92887 -0.00000 -0.00002 0.00013 0.00011 1.92898 A2 1.95746 -0.00003 -0.00003 -0.00007 -0.00010 1.95736 A3 1.95746 -0.00003 -0.00003 -0.00007 -0.00010 1.95736 A4 1.86820 0.00003 0.00005 0.00002 0.00007 1.86827 A5 1.86820 0.00003 0.00005 0.00002 0.00007 1.86827 A6 1.87902 0.00001 -0.00001 -0.00003 -0.00004 1.87897 A7 2.12152 0.00020 0.00003 0.00051 0.00055 2.12207 A8 2.09930 -0.00004 -0.00000 -0.00015 -0.00016 2.09914 A9 2.06236 -0.00016 -0.00003 -0.00036 -0.00039 2.06197 A10 2.10220 0.00011 0.00002 0.00026 0.00028 2.10247 A11 2.05032 0.00075 0.00008 0.00222 0.00229 2.05262 A12 2.13067 -0.00086 -0.00010 -0.00247 -0.00257 2.12810 A13 2.07690 0.00004 -0.00004 0.00025 0.00021 2.07711 A14 2.08706 -0.00000 -0.00000 0.00006 0.00006 2.08712 A15 2.11923 -0.00003 0.00004 -0.00031 -0.00026 2.11896 A16 2.12988 0.00001 0.00009 -0.00044 -0.00035 2.12953 A17 2.07212 -0.00003 -0.00008 0.00032 0.00024 2.07235 A18 2.08118 0.00002 -0.00000 0.00012 0.00012 2.08130 A19 2.06198 -0.00001 -0.00007 0.00028 0.00021 2.06219 A20 2.11259 -0.00000 0.00010 -0.00049 -0.00039 2.11220 A21 2.10862 0.00002 -0.00003 0.00021 0.00018 2.10880 A22 2.13305 0.00002 0.00003 0.00002 0.00005 2.13310 A23 2.07437 -0.00001 -0.00001 -0.00000 -0.00001 2.07435 A24 2.07577 -0.00002 -0.00002 -0.00001 -0.00003 2.07573 A25 2.26336 -0.00083 -0.00005 -0.00295 -0.00300 2.26035 A26 2.00803 0.00050 -0.00000 0.00207 0.00207 2.01010 A27 2.01180 0.00033 0.00005 0.00088 0.00093 2.01273 A28 1.99900 0.00015 0.00022 -0.00047 -0.00026 1.99874 A29 2.16787 -0.00072 -0.00015 -0.00173 -0.00188 2.16598 A30 2.11632 0.00056 -0.00006 0.00220 0.00214 2.11846 A31 1.89277 0.00001 0.00005 -0.00013 -0.00008 1.89269 A32 1.89277 0.00001 0.00005 -0.00013 -0.00008 1.89269 A33 1.99417 -0.00008 -0.00006 -0.00018 -0.00024 1.99393 A34 1.87567 0.00001 -0.00000 0.00021 0.00020 1.87588 A35 1.90249 0.00002 -0.00001 0.00012 0.00011 1.90260 A36 1.90249 0.00002 -0.00001 0.00012 0.00011 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 -1.05849 0.00002 0.00003 0.00007 0.00010 -1.05839 D4 2.08310 0.00002 0.00003 0.00007 0.00010 2.08320 D5 1.05849 -0.00002 -0.00003 -0.00007 -0.00010 1.05839 D6 -2.08310 -0.00002 -0.00003 -0.00007 -0.00010 -2.08320 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 2.12569 -0.00001 -0.00002 -0.00005 -0.00008 2.12561 D40 -2.12569 0.00001 0.00002 0.00005 0.00008 -2.12561 D41 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D42 -1.01590 -0.00001 -0.00002 -0.00005 -0.00008 -1.01598 D43 1.01590 0.00001 0.00002 0.00005 0.00008 1.01598 D44 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000864 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.015459 0.001800 NO RMS Displacement 0.004758 0.001200 NO Predicted change in Energy=-5.705000D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005405 0.000000 -0.000477 2 6 0 -0.003743 0.000000 1.507566 3 6 0 1.198489 -0.000000 2.244945 4 6 0 1.172631 -0.000000 3.642951 5 6 0 -0.051455 0.000000 4.292435 6 6 0 -1.249651 0.000000 3.599621 7 6 0 -1.203974 0.000000 2.209911 8 1 0 -2.135106 0.000000 1.654551 9 1 0 -2.195625 0.000000 4.122746 10 35 0 -0.077828 0.000000 6.211368 11 1 0 2.099490 -0.000000 4.192023 12 7 0 2.408517 -0.000000 1.521582 13 6 0 3.707381 -0.000000 1.984600 14 6 0 4.764875 -0.000000 0.894865 15 1 0 5.396446 0.879635 1.026843 16 1 0 5.396446 -0.879635 1.026843 17 1 0 4.362861 -0.000000 -0.119665 18 8 0 4.011278 -0.000000 3.161237 19 1 0 2.308573 -0.000000 0.520454 20 1 0 -1.026292 0.000000 -0.381348 21 1 0 0.491735 0.884587 -0.414151 22 1 0 0.491735 -0.884587 -0.414151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508045 0.000000 3 C 2.547800 1.410351 0.000000 4 C 3.829144 2.437976 1.398245 0.000000 5 C 4.293159 2.785277 2.398870 1.385719 0.000000 6 C 3.809049 2.434950 2.797952 2.422669 1.384075 7 C 2.514435 1.390626 2.402719 2.775222 2.380169 8 H 2.697173 2.136425 3.385472 3.859387 3.361552 9 H 4.668837 3.412259 3.878936 3.402257 2.150874 10 Br 6.212268 4.704385 4.166713 2.856644 1.919115 11 H 4.691230 3.410263 2.145440 1.077286 2.153288 12 N 2.853714 2.412301 1.409759 2.455121 3.705278 13 C 4.210144 3.741658 2.522364 3.029040 4.410777 14 C 4.853577 4.807819 3.813375 4.522853 5.894109 15 H 5.568585 5.492440 4.458741 5.045631 6.412291 16 H 5.568585 5.492440 4.458741 5.045631 6.412291 17 H 4.369892 4.659948 3.950270 4.933036 6.241219 18 O 5.111768 4.342237 2.958272 2.879230 4.217275 19 H 2.371890 2.514199 2.050891 3.322702 4.449446 20 H 1.089621 2.147931 3.441957 4.585876 4.774365 21 H 1.095795 2.172784 2.890118 4.207872 4.819699 22 H 1.095795 2.172784 2.890118 4.207872 4.819699 6 7 8 9 10 6 C 0.000000 7 C 1.390461 0.000000 8 H 2.137132 1.084173 0.000000 9 H 1.080984 2.154602 2.468937 0.000000 10 Br 2.862585 4.156906 4.999698 2.974459 0.000000 11 H 3.401129 3.852485 4.936655 4.295673 2.969591 12 N 4.207189 3.677484 4.545568 5.288116 5.308107 13 C 5.213488 4.916521 5.851803 6.278308 5.673921 14 C 6.594712 6.111997 6.941676 7.672534 7.191452 15 H 7.180776 6.763058 7.608682 8.246085 7.590832 16 H 7.180776 6.763058 7.608682 8.246085 7.590832 17 H 6.733006 6.034615 6.735831 7.811004 7.733155 18 O 5.279162 5.301309 6.328360 6.280935 5.101381 19 H 4.705552 3.897723 4.586116 5.767521 6.171013 20 H 3.987231 2.597344 2.318265 4.653408 6.660593 21 H 4.463775 3.247095 3.458658 5.346759 6.708532 22 H 4.463775 3.247095 3.458658 5.346759 6.708532 11 12 13 14 15 11 H 0.000000 12 N 2.688262 0.000000 13 C 2.730939 1.378925 0.000000 14 C 4.239756 2.438278 1.518492 0.000000 15 H 4.654250 3.153767 2.131665 1.090898 0.000000 16 H 4.654250 3.153767 2.131665 1.090898 1.759271 17 H 4.869651 2.552088 2.203993 1.091277 1.776664 18 O 2.171970 2.292882 1.215247 2.388378 2.692227 19 H 3.677517 1.006104 2.024942 2.484674 3.250407 20 H 5.539516 3.926711 5.292011 5.930121 6.633877 21 H 4.958245 2.864194 4.108148 4.555846 5.112012 22 H 4.958245 2.864194 4.108148 4.555846 5.407876 16 17 18 19 20 16 H 0.000000 17 H 1.776664 0.000000 18 O 2.692227 3.299685 0.000000 19 H 3.250407 2.151709 3.142123 0.000000 20 H 6.633877 5.395503 6.158492 3.454645 0.000000 21 H 5.407876 3.981812 5.094415 2.226405 1.757264 22 H 5.112012 3.981812 5.094415 2.226405 1.757264 21 22 21 H 0.000000 22 H 1.769173 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 -1.317482 -3.278085 0.000000 2 6 0 -0.389465 -2.089395 0.000000 3 6 0 -0.881880 -0.767799 0.000000 4 6 0 0.000000 0.317271 -0.000000 5 6 0 1.364276 0.074435 0.000000 6 6 0 1.880975 -1.209576 0.000000 7 6 0 0.988598 -2.275899 0.000000 8 1 0 1.379676 -3.287082 0.000000 9 1 0 2.948354 -1.380540 0.000000 10 35 0 2.567581 1.569446 -0.000000 11 1 0 -0.391588 1.320867 -0.000000 12 7 0 -2.280612 -0.591811 0.000000 13 6 0 -3.018204 0.573261 -0.000000 14 6 0 -4.522582 0.366712 -0.000000 15 1 0 -4.938647 0.859855 0.879635 16 1 0 -4.938647 0.859855 -0.879635 17 1 0 -4.831175 -0.680024 0.000000 18 8 0 -2.532441 1.687200 -0.000000 19 1 0 -2.818842 -1.441843 0.000000 20 1 0 -0.748189 -4.207159 0.000000 21 1 0 -1.963932 -3.297514 0.884587 22 1 0 -1.963932 -3.297514 -0.884587 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0144338 0.3788239 0.2767702 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 922.1236299339 Hartrees. NAtoms= 22 NActive= 22 NUniq= 20 SFac= 1.21D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 2.22D-06 NBF= 288 122 NBsUse= 408 1.00D-06 EigRej= 8.45D-07 NBFU= 286 122 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385211/Gau-296903.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000000 -0.000000 0.003703 Ang= 0.42 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) = -3053.26786937 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020276 0.000000000 -0.000052977 2 6 0.000042045 -0.000000000 -0.000048441 3 6 0.000099087 -0.000000000 -0.000126504 4 6 -0.000121316 0.000000000 0.000249842 5 6 0.000024786 0.000000000 -0.000216040 6 6 -0.000052122 -0.000000000 0.000121703 7 6 0.000028789 0.000000000 0.000068021 8 1 0.000010261 -0.000000000 0.000001156 9 1 -0.000016709 0.000000000 -0.000023270 10 35 0.000008590 -0.000000000 0.000004431 11 1 -0.000118253 0.000000000 -0.000009965 12 7 -0.000144898 -0.000000000 0.000152554 13 6 -0.000138511 -0.000000000 -0.000845797 14 6 -0.000003010 -0.000000000 0.000040888 15 1 0.000010804 0.000003550 -0.000006797 16 1 0.000010804 -0.000003550 -0.000006797 17 1 -0.000040512 0.000000000 0.000106385 18 8 0.000341744 0.000000000 0.000571651 19 1 0.000010348 -0.000000000 -0.000062156 20 1 0.000015168 -0.000000000 0.000032796 21 1 0.000026592 -0.000030291 0.000024659 22 1 0.000026592 0.000030291 0.000024659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845797 RMS 0.000147853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000639126 RMS 0.000126889 Search for a local minimum. Step number 4 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.29D-06 DEPred=-5.71D-06 R= 4.02D-01 Trust test= 4.02D-01 RLast= 6.24D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00592 0.00669 0.01210 0.01498 0.01580 Eigenvalues --- 0.01832 0.01899 0.02026 0.02083 0.02186 Eigenvalues --- 0.02195 0.02198 0.02252 0.02268 0.02298 Eigenvalues --- 0.06845 0.06956 0.07179 0.07632 0.15303 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16070 0.16099 0.17208 Eigenvalues --- 0.22146 0.22608 0.23410 0.23739 0.24641 Eigenvalues --- 0.25000 0.25011 0.25115 0.29953 0.31674 Eigenvalues --- 0.34279 0.34332 0.34677 0.34681 0.34868 Eigenvalues --- 0.34927 0.35562 0.35856 0.36089 0.39231 Eigenvalues --- 0.41423 0.42861 0.43294 0.45573 0.46362 Eigenvalues --- 0.46579 0.48016 0.48395 0.57132 0.83613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.07891231D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.65539 0.28650 0.05811 Iteration 1 RMS(Cart)= 0.00187537 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.85D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84979 -0.00003 0.00011 -0.00014 -0.00003 2.84976 R2 2.05909 -0.00003 -0.00005 -0.00003 -0.00008 2.05901 R3 2.07075 -0.00002 0.00003 -0.00009 -0.00006 2.07070 R4 2.07075 -0.00002 0.00003 -0.00009 -0.00006 2.07070 R5 2.66518 -0.00006 -0.00000 -0.00001 -0.00001 2.66517 R6 2.62790 0.00003 -0.00014 0.00017 0.00002 2.62793 R7 2.64230 0.00017 0.00007 0.00010 0.00016 2.64246 R8 2.66406 0.00007 0.00016 -0.00024 -0.00008 2.66398 R9 2.61863 -0.00006 -0.00001 -0.00013 -0.00014 2.61849 R10 2.03578 -0.00011 -0.00008 -0.00006 -0.00014 2.03564 R11 2.61552 -0.00006 -0.00020 0.00004 -0.00016 2.61536 R12 3.62660 0.00000 0.00004 0.00002 0.00006 3.62666 R13 2.62759 -0.00004 0.00010 -0.00008 0.00002 2.62761 R14 2.04276 0.00000 -0.00005 0.00004 -0.00001 2.04276 R15 2.04879 -0.00001 0.00004 -0.00006 -0.00002 2.04877 R16 2.60579 0.00012 -0.00058 0.00035 -0.00023 2.60556 R17 1.90126 0.00006 0.00006 0.00005 0.00011 1.90137 R18 2.86953 -0.00011 -0.00048 0.00009 -0.00038 2.86915 R19 2.29648 0.00064 0.00058 0.00026 0.00084 2.29732 R20 2.06150 0.00001 -0.00003 0.00005 0.00001 2.06151 R21 2.06150 0.00001 -0.00003 0.00005 0.00001 2.06151 R22 2.06221 -0.00008 0.00014 -0.00032 -0.00018 2.06204 A1 1.92898 -0.00001 -0.00007 0.00005 -0.00002 1.92896 A2 1.95736 -0.00002 -0.00001 -0.00016 -0.00017 1.95720 A3 1.95736 -0.00002 -0.00001 -0.00016 -0.00017 1.95720 A4 1.86827 0.00004 0.00005 0.00023 0.00027 1.86854 A5 1.86827 0.00004 0.00005 0.00023 0.00027 1.86854 A6 1.87897 -0.00001 -0.00000 -0.00015 -0.00016 1.87882 A7 2.12207 -0.00012 -0.00014 -0.00008 -0.00021 2.12186 A8 2.09914 0.00005 0.00005 0.00006 0.00010 2.09925 A9 2.06197 0.00007 0.00009 0.00002 0.00011 2.06208 A10 2.10247 -0.00012 -0.00007 -0.00015 -0.00022 2.10226 A11 2.05262 -0.00039 -0.00068 -0.00004 -0.00072 2.05190 A12 2.12810 0.00051 0.00075 0.00018 0.00093 2.12903 A13 2.07711 -0.00001 -0.00013 0.00005 -0.00008 2.07703 A14 2.08712 0.00006 -0.00002 0.00022 0.00019 2.08731 A15 2.11896 -0.00005 0.00015 -0.00027 -0.00011 2.11885 A16 2.12953 0.00011 0.00025 0.00017 0.00042 2.12995 A17 2.07235 -0.00007 -0.00020 -0.00011 -0.00031 2.07204 A18 2.08130 -0.00004 -0.00005 -0.00006 -0.00010 2.08120 A19 2.06219 -0.00009 -0.00017 -0.00021 -0.00038 2.06181 A20 2.11220 0.00008 0.00028 0.00013 0.00041 2.11261 A21 2.10880 0.00002 -0.00011 0.00008 -0.00003 2.10877 A22 2.13310 0.00004 0.00003 0.00012 0.00015 2.13325 A23 2.07435 -0.00002 -0.00001 -0.00007 -0.00008 2.07427 A24 2.07573 -0.00001 -0.00002 -0.00005 -0.00007 2.07567 A25 2.26035 0.00058 0.00096 0.00039 0.00136 2.26171 A26 2.01010 -0.00027 -0.00072 0.00006 -0.00066 2.00944 A27 2.01273 -0.00031 -0.00025 -0.00045 -0.00070 2.01204 A28 1.99874 -0.00011 0.00040 -0.00027 0.00013 1.99887 A29 2.16598 0.00027 0.00043 -0.00012 0.00030 2.16629 A30 2.11846 -0.00016 -0.00082 0.00039 -0.00043 2.11802 A31 1.89269 0.00004 0.00009 0.00014 0.00023 1.89292 A32 1.89269 0.00004 0.00009 0.00014 0.00023 1.89292 A33 1.99393 -0.00012 -0.00001 -0.00060 -0.00061 1.99333 A34 1.87588 -0.00001 -0.00007 0.00013 0.00005 1.87593 A35 1.90260 0.00003 -0.00006 0.00012 0.00006 1.90266 A36 1.90260 0.00003 -0.00006 0.00012 0.00006 1.90266 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 -1.05839 0.00002 0.00001 0.00021 0.00022 -1.05817 D4 2.08320 0.00002 0.00001 0.00021 0.00022 2.08342 D5 1.05839 -0.00002 -0.00001 -0.00021 -0.00022 1.05817 D6 -2.08320 -0.00002 -0.00001 -0.00021 -0.00022 -2.08342 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 2.12561 -0.00001 -0.00001 -0.00015 -0.00016 2.12545 D40 -2.12561 0.00001 0.00001 0.00015 0.00016 -2.12545 D41 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D42 -1.01598 -0.00001 -0.00001 -0.00015 -0.00016 -1.01614 D43 1.01598 0.00001 0.00001 0.00015 0.00016 1.01614 D44 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000639 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.005816 0.001800 NO RMS Displacement 0.001875 0.001200 NO Predicted change in Energy=-1.539257D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003488 0.000000 0.000251 2 6 0 -0.003049 0.000000 1.508280 3 6 0 1.198738 -0.000000 2.246373 4 6 0 1.171743 -0.000000 3.644444 5 6 0 -0.052857 0.000000 4.292801 6 6 0 -1.250648 0.000000 3.599462 7 6 0 -1.203786 0.000000 2.209783 8 1 0 -2.134472 0.000000 1.653695 9 1 0 -2.197081 0.000000 4.121748 10 35 0 -0.080340 0.000000 6.211752 11 1 0 2.097986 -0.000000 4.194411 12 7 0 2.408643 -0.000000 1.522888 13 6 0 3.708074 -0.000000 1.983949 14 6 0 4.763959 -0.000000 0.892936 15 1 0 5.395750 0.879658 1.023765 16 1 0 5.395750 -0.879658 1.023765 17 1 0 4.359999 -0.000000 -0.120719 18 8 0 4.014173 -0.000000 3.160473 19 1 0 2.307912 -0.000000 0.521781 20 1 0 -1.024035 0.000000 -0.381413 21 1 0 0.494204 0.884511 -0.412839 22 1 0 0.494204 -0.884511 -0.412839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508028 0.000000 3 C 2.547628 1.410346 0.000000 4 C 3.829009 2.437896 1.398332 0.000000 5 C 4.292834 2.784967 2.398825 1.385645 0.000000 6 C 3.809163 2.435066 2.798275 2.422809 1.383988 7 C 2.514507 1.390639 2.402803 2.775139 2.379833 8 H 2.697215 2.136378 3.385493 3.859293 3.361250 9 H 4.668895 3.412329 3.879255 3.402469 2.151036 10 Br 6.211976 4.704108 4.166566 2.856358 1.919148 11 H 4.691180 3.410227 2.145576 1.077214 2.153092 12 N 2.852508 2.411736 1.409716 2.455793 3.705590 13 C 4.208414 3.741483 2.523020 3.031537 4.413094 14 C 4.850303 4.806560 3.813475 4.524910 5.895829 15 H 5.565352 5.491410 4.459089 5.048167 6.414648 16 H 5.565352 5.491410 4.459089 5.048167 6.414648 17 H 4.365164 4.657234 3.949265 4.933704 6.241191 18 O 5.111615 4.343710 2.960111 2.883338 4.221718 19 H 2.369507 2.512712 2.050484 3.322936 4.449025 20 H 1.089579 2.147871 3.441799 4.585735 4.774041 21 H 1.095765 2.172629 2.889660 4.207489 4.819199 22 H 1.095765 2.172629 2.889660 4.207489 4.819199 6 7 8 9 10 6 C 0.000000 7 C 1.390469 0.000000 8 H 2.137090 1.084163 0.000000 9 H 1.080980 2.154587 2.468847 0.000000 10 Br 2.862461 4.156669 4.999535 2.974678 0.000000 11 H 3.401076 3.852330 4.936491 4.295682 2.968968 12 N 4.207442 3.677155 4.544998 5.288361 5.308529 13 C 5.215247 4.917049 5.851872 6.280210 5.676830 14 C 6.595512 6.111307 6.940253 7.673415 7.194236 15 H 7.182104 6.762715 7.607552 8.247568 7.594509 16 H 7.182104 6.762715 7.607552 8.247568 7.594509 17 H 6.731947 6.032160 6.732511 7.809855 7.734133 18 O 5.283091 5.303859 6.330579 6.285199 5.106402 19 H 4.704835 3.896328 4.584322 5.766691 6.170861 20 H 3.987320 2.597423 2.318348 4.653440 6.660360 21 H 4.463790 3.247102 3.458737 5.346761 6.708030 22 H 4.463790 3.247102 3.458737 5.346761 6.708030 11 12 13 14 15 11 H 0.000000 12 N 2.689524 0.000000 13 C 2.734688 1.378803 0.000000 14 C 4.243482 2.438105 1.518290 0.000000 15 H 4.658544 3.153685 2.131667 1.090905 0.000000 16 H 4.658544 3.153685 2.131667 1.090905 1.759316 17 H 4.872068 2.551321 2.203324 1.091184 1.776632 18 O 2.177338 2.293341 1.215691 2.388284 2.692225 19 H 3.678624 1.006162 2.024448 2.483933 3.249696 20 H 5.539420 3.925511 5.290349 5.926622 6.630381 21 H 4.957945 2.862599 4.105595 4.551727 5.107740 22 H 4.957945 2.862599 4.105595 4.551727 5.403820 16 17 18 19 20 16 H 0.000000 17 H 1.776632 0.000000 18 O 2.692225 3.299367 0.000000 19 H 3.249696 2.150318 3.142296 0.000000 20 H 6.630381 5.390342 6.158612 3.452192 0.000000 21 H 5.403820 3.976439 5.093241 2.223828 1.757384 22 H 5.107740 3.976439 5.093241 2.223828 1.757384 21 22 21 H 0.000000 22 H 1.769023 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 -1.308581 -3.280372 0.000000 2 6 0 -0.383440 -2.089463 0.000000 3 6 0 -0.879320 -0.769168 0.000000 4 6 0 -0.000000 0.318090 -0.000000 5 6 0 1.364764 0.078444 -0.000000 6 6 0 1.884954 -1.204063 -0.000000 7 6 0 0.995099 -2.272503 -0.000000 8 1 0 1.388633 -3.282721 -0.000000 9 1 0 2.952726 -1.372533 -0.000000 10 35 0 2.564137 1.576655 -0.000000 11 1 0 -0.393782 1.320749 0.000000 12 7 0 -2.278588 -0.597857 0.000000 13 6 0 -3.021576 0.563636 0.000000 14 6 0 -4.524796 0.350249 0.000000 15 1 0 -4.943326 0.841277 0.879658 16 1 0 -4.943326 0.841277 -0.879658 17 1 0 -4.827943 -0.697980 0.000000 18 8 0 -2.541212 1.680397 0.000000 19 1 0 -2.813444 -1.450084 0.000000 20 1 0 -0.737055 -4.208025 0.000000 21 1 0 -1.955042 -3.301083 0.884511 22 1 0 -1.955042 -3.301083 -0.884511 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0150737 0.3785247 0.2766579 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 922.0492892722 Hartrees. NAtoms= 22 NActive= 22 NUniq= 20 SFac= 1.21D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 2.23D-06 NBF= 288 122 NBsUse= 408 1.00D-06 EigRej= 8.47D-07 NBFU= 286 122 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385211/Gau-296903.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000000 -0.000000 -0.001493 Ang= -0.17 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) = -3053.26787109 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016415 0.000000000 -0.000009932 2 6 0.000003724 -0.000000000 -0.000009408 3 6 0.000062658 -0.000000000 -0.000068873 4 6 -0.000016468 0.000000000 0.000032492 5 6 0.000037147 0.000000000 -0.000033989 6 6 -0.000029951 -0.000000000 -0.000001430 7 6 -0.000001544 0.000000000 0.000029379 8 1 0.000001650 0.000000000 -0.000006564 9 1 0.000002801 -0.000000000 -0.000003337 10 35 0.000000525 0.000000000 0.000023423 11 1 -0.000009457 0.000000000 0.000005512 12 7 -0.000111185 0.000000000 0.000036679 13 6 0.000070789 0.000000000 -0.000055964 14 6 -0.000004645 0.000000000 -0.000009656 15 1 -0.000001334 -0.000001732 0.000000983 16 1 -0.000001334 0.000001732 0.000000983 17 1 -0.000010519 -0.000000000 0.000018880 18 8 -0.000005152 0.000000000 0.000046277 19 1 0.000012696 -0.000000000 -0.000007825 20 1 0.000005529 -0.000000000 0.000006818 21 1 0.000005242 -0.000003008 0.000002775 22 1 0.000005242 0.000003008 0.000002775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111185 RMS 0.000024772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059603 RMS 0.000011964 Search for a local minimum. Step number 5 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.72D-06 DEPred=-1.54D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.70D-03 DXNew= 5.0454D-01 8.1098D-03 Trust test= 1.12D+00 RLast= 2.70D-03 DXMaxT set to 3.00D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00592 0.00669 0.01211 0.01498 0.01580 Eigenvalues --- 0.01832 0.01899 0.02026 0.02083 0.02186 Eigenvalues --- 0.02195 0.02198 0.02252 0.02268 0.02298 Eigenvalues --- 0.06849 0.06906 0.07179 0.07599 0.15169 Eigenvalues --- 0.15674 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16013 0.16071 0.17423 Eigenvalues --- 0.22053 0.22577 0.22956 0.23709 0.24515 Eigenvalues --- 0.24895 0.25000 0.25030 0.30213 0.31636 Eigenvalues --- 0.34279 0.34299 0.34587 0.34677 0.34689 Eigenvalues --- 0.34899 0.35555 0.35848 0.36120 0.39339 Eigenvalues --- 0.41459 0.42756 0.43273 0.45339 0.46341 Eigenvalues --- 0.46668 0.47998 0.48688 0.57624 0.81270 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-4.17998569D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28371 -0.17385 -0.09587 -0.01399 Iteration 1 RMS(Cart)= 0.00011150 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.26D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84976 -0.00000 -0.00004 0.00004 -0.00001 2.84975 R2 2.05901 -0.00001 -0.00001 -0.00002 -0.00003 2.05898 R3 2.07070 -0.00000 -0.00003 0.00003 -0.00000 2.07069 R4 2.07070 -0.00000 -0.00003 0.00003 -0.00000 2.07069 R5 2.66517 -0.00000 0.00000 -0.00000 -0.00000 2.66517 R6 2.62793 0.00001 0.00005 -0.00001 0.00004 2.62797 R7 2.64246 0.00003 0.00002 0.00006 0.00008 2.64254 R8 2.66398 -0.00006 -0.00008 -0.00010 -0.00018 2.66380 R9 2.61849 -0.00002 -0.00004 -0.00002 -0.00006 2.61843 R10 2.03564 -0.00001 -0.00001 -0.00000 -0.00001 2.03562 R11 2.61536 0.00002 0.00001 0.00003 0.00004 2.61540 R12 3.62666 0.00002 0.00001 0.00014 0.00015 3.62682 R13 2.62761 -0.00001 -0.00002 -0.00000 -0.00003 2.62758 R14 2.04276 -0.00000 0.00001 -0.00003 -0.00001 2.04274 R15 2.04877 0.00000 -0.00002 0.00003 0.00001 2.04878 R16 2.60556 0.00005 0.00010 0.00004 0.00013 2.60569 R17 1.90137 0.00001 0.00002 -0.00000 0.00001 1.90138 R18 2.86915 -0.00002 0.00003 -0.00010 -0.00007 2.86908 R19 2.29732 0.00004 0.00008 -0.00004 0.00005 2.29737 R20 2.06151 -0.00000 0.00001 -0.00002 -0.00001 2.06150 R21 2.06151 -0.00000 0.00001 -0.00002 -0.00001 2.06150 R22 2.06204 -0.00001 -0.00010 0.00005 -0.00005 2.06199 A1 1.92896 -0.00000 0.00001 -0.00001 0.00000 1.92897 A2 1.95720 -0.00000 -0.00005 0.00001 -0.00003 1.95716 A3 1.95720 -0.00000 -0.00005 0.00001 -0.00003 1.95716 A4 1.86854 0.00001 0.00007 -0.00001 0.00006 1.86860 A5 1.86854 0.00001 0.00007 -0.00001 0.00006 1.86860 A6 1.87882 -0.00000 -0.00005 -0.00000 -0.00005 1.87877 A7 2.12186 -0.00000 -0.00001 -0.00000 -0.00001 2.12184 A8 2.09925 0.00000 0.00001 -0.00000 0.00001 2.09926 A9 2.06208 0.00000 -0.00000 0.00001 0.00001 2.06209 A10 2.10226 -0.00001 -0.00004 -0.00002 -0.00006 2.10220 A11 2.05190 0.00000 0.00002 0.00001 0.00003 2.05193 A12 2.12903 0.00001 0.00001 0.00001 0.00002 2.12905 A13 2.07703 0.00000 0.00001 0.00001 0.00003 2.07705 A14 2.08731 0.00001 0.00006 0.00000 0.00007 2.08737 A15 2.11885 -0.00001 -0.00008 -0.00002 -0.00009 2.11876 A16 2.12995 0.00001 0.00005 -0.00001 0.00004 2.12999 A17 2.07204 -0.00001 -0.00003 0.00001 -0.00002 2.07202 A18 2.08120 -0.00000 -0.00001 -0.00000 -0.00002 2.08118 A19 2.06181 -0.00001 -0.00006 -0.00001 -0.00007 2.06174 A20 2.11261 0.00001 0.00004 0.00001 0.00005 2.11266 A21 2.10877 0.00000 0.00002 -0.00000 0.00002 2.10879 A22 2.13325 0.00001 0.00004 0.00002 0.00005 2.13330 A23 2.07427 -0.00001 -0.00002 -0.00006 -0.00008 2.07419 A24 2.07567 0.00000 -0.00002 0.00004 0.00003 2.07570 A25 2.26171 0.00002 0.00007 -0.00001 0.00006 2.26177 A26 2.00944 0.00000 0.00004 0.00003 0.00007 2.00951 A27 2.01204 -0.00002 -0.00011 -0.00002 -0.00013 2.01190 A28 1.99887 -0.00002 -0.00007 -0.00001 -0.00007 1.99880 A29 2.16629 -0.00001 -0.00007 -0.00001 -0.00008 2.16621 A30 2.11802 0.00003 0.00013 0.00001 0.00015 2.11817 A31 1.89292 0.00000 0.00004 -0.00001 0.00003 1.89296 A32 1.89292 0.00000 0.00004 -0.00001 0.00003 1.89296 A33 1.99333 -0.00002 -0.00018 -0.00003 -0.00021 1.99312 A34 1.87593 0.00000 0.00004 -0.00001 0.00003 1.87596 A35 1.90266 0.00001 0.00003 0.00003 0.00006 1.90272 A36 1.90266 0.00001 0.00003 0.00003 0.00006 1.90272 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 -1.05817 0.00000 0.00006 -0.00001 0.00006 -1.05811 D4 2.08342 0.00000 0.00006 -0.00001 0.00006 2.08348 D5 1.05817 -0.00000 -0.00006 0.00001 -0.00006 1.05811 D6 -2.08342 -0.00000 -0.00006 0.00001 -0.00006 -2.08348 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 2.12545 -0.00000 -0.00004 0.00001 -0.00004 2.12542 D40 -2.12545 0.00000 0.00004 -0.00001 0.00004 -2.12542 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -1.01614 -0.00000 -0.00004 0.00001 -0.00004 -1.01618 D43 1.01614 0.00000 0.00004 -0.00001 0.00004 1.01618 D44 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000728 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-2.464861D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.508 -DE/DX = 0.0 ! ! R2 R(1,20) 1.0896 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0958 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0958 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4103 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3906 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3983 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4097 -DE/DX = -0.0001 ! ! R9 R(4,5) 1.3856 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0772 -DE/DX = 0.0 ! ! R11 R(5,6) 1.384 -DE/DX = 0.0 ! ! R12 R(5,10) 1.9191 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3905 -DE/DX = 0.0 ! ! R14 R(6,9) 1.081 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0842 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3788 -DE/DX = 0.0 ! ! R17 R(12,19) 1.0062 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5183 -DE/DX = 0.0 ! ! R19 R(13,18) 1.2157 -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) 110.5215 -DE/DX = 0.0 ! ! A2 A(2,1,21) 112.139 -DE/DX = 0.0 ! ! A3 A(2,1,22) 112.139 -DE/DX = 0.0 ! ! A4 A(20,1,21) 107.0596 -DE/DX = 0.0 ! ! A5 A(20,1,22) 107.0596 -DE/DX = 0.0 ! ! A6 A(21,1,22) 107.6482 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.5734 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.2779 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.1487 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.4505 -DE/DX = 0.0 ! ! A11 A(2,3,12) 117.5652 -DE/DX = 0.0 ! ! A12 A(4,3,12) 121.9843 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.0049 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.594 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.4011 -DE/DX = 0.0 ! ! A16 A(4,5,6) 122.037 -DE/DX = 0.0 ! ! A17 A(4,5,10) 118.7192 -DE/DX = 0.0 ! ! A18 A(6,5,10) 119.2438 -DE/DX = 0.0 ! ! A19 A(5,6,7) 118.133 -DE/DX = 0.0 ! ! A20 A(5,6,9) 121.0437 -DE/DX = 0.0 ! ! A21 A(7,6,9) 120.8233 -DE/DX = 0.0 ! ! A22 A(2,7,6) 122.226 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.8469 -DE/DX = 0.0 ! ! A24 A(6,7,8) 118.9271 -DE/DX = 0.0 ! ! A25 A(3,12,13) 129.5863 -DE/DX = 0.0 ! ! A26 A(3,12,19) 115.1324 -DE/DX = 0.0 ! ! A27 A(13,12,19) 115.2813 -DE/DX = 0.0 ! ! A28 A(12,13,14) 114.527 -DE/DX = 0.0 ! ! A29 A(12,13,18) 124.1191 -DE/DX = 0.0 ! ! A30 A(14,13,18) 121.3539 -DE/DX = 0.0 ! ! A31 A(13,14,15) 108.4565 -DE/DX = 0.0 ! ! A32 A(13,14,16) 108.4565 -DE/DX = 0.0 ! ! A33 A(13,14,17) 114.2092 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.4829 -DE/DX = 0.0 ! ! A35 A(15,14,17) 109.0145 -DE/DX = 0.0 ! ! A36 A(16,14,17) 109.0145 -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) -60.6287 -DE/DX = 0.0 ! ! D4 D(21,1,2,7) 119.3713 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) 60.6287 -DE/DX = 0.0 ! ! D6 D(22,1,2,7) -119.3713 -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) 121.7795 -DE/DX = 0.0 ! ! D40 D(12,13,14,16) -121.7795 -DE/DX = 0.0 ! ! D41 D(12,13,14,17) 0.0 -DE/DX = 0.0 ! ! D42 D(18,13,14,15) -58.2205 -DE/DX = 0.0 ! ! D43 D(18,13,14,16) 58.2205 -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 -0.003488 0.000000 0.000251 2 6 0 -0.003049 0.000000 1.508280 3 6 0 1.198738 0.000000 2.246373 4 6 0 1.171743 -0.000000 3.644444 5 6 0 -0.052857 0.000000 4.292801 6 6 0 -1.250648 0.000000 3.599462 7 6 0 -1.203786 0.000000 2.209783 8 1 0 -2.134472 0.000000 1.653695 9 1 0 -2.197081 0.000000 4.121748 10 35 0 -0.080340 0.000000 6.211752 11 1 0 2.097986 -0.000000 4.194411 12 7 0 2.408643 -0.000000 1.522888 13 6 0 3.708074 -0.000000 1.983949 14 6 0 4.763959 -0.000000 0.892936 15 1 0 5.395750 0.879658 1.023765 16 1 0 5.395750 -0.879658 1.023765 17 1 0 4.359999 -0.000000 -0.120719 18 8 0 4.014173 -0.000000 3.160473 19 1 0 2.307912 -0.000000 0.521781 20 1 0 -1.024035 0.000000 -0.381413 21 1 0 0.494204 0.884511 -0.412839 22 1 0 0.494204 -0.884511 -0.412839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508028 0.000000 3 C 2.547628 1.410346 0.000000 4 C 3.829009 2.437896 1.398332 0.000000 5 C 4.292834 2.784967 2.398825 1.385645 0.000000 6 C 3.809163 2.435066 2.798275 2.422809 1.383988 7 C 2.514507 1.390639 2.402803 2.775139 2.379833 8 H 2.697215 2.136378 3.385493 3.859293 3.361250 9 H 4.668895 3.412329 3.879255 3.402469 2.151036 10 Br 6.211976 4.704108 4.166566 2.856358 1.919148 11 H 4.691180 3.410227 2.145576 1.077214 2.153092 12 N 2.852508 2.411736 1.409716 2.455793 3.705590 13 C 4.208414 3.741483 2.523020 3.031537 4.413094 14 C 4.850303 4.806560 3.813475 4.524910 5.895829 15 H 5.565352 5.491410 4.459089 5.048167 6.414648 16 H 5.565352 5.491410 4.459089 5.048167 6.414648 17 H 4.365164 4.657234 3.949265 4.933704 6.241191 18 O 5.111615 4.343710 2.960111 2.883338 4.221718 19 H 2.369507 2.512712 2.050484 3.322936 4.449025 20 H 1.089579 2.147871 3.441799 4.585735 4.774041 21 H 1.095765 2.172629 2.889660 4.207489 4.819199 22 H 1.095765 2.172629 2.889660 4.207489 4.819199 6 7 8 9 10 6 C 0.000000 7 C 1.390469 0.000000 8 H 2.137090 1.084163 0.000000 9 H 1.080980 2.154587 2.468847 0.000000 10 Br 2.862461 4.156669 4.999535 2.974678 0.000000 11 H 3.401076 3.852330 4.936491 4.295682 2.968968 12 N 4.207442 3.677155 4.544998 5.288361 5.308529 13 C 5.215247 4.917049 5.851872 6.280210 5.676830 14 C 6.595512 6.111307 6.940253 7.673415 7.194236 15 H 7.182104 6.762715 7.607552 8.247568 7.594509 16 H 7.182104 6.762715 7.607552 8.247568 7.594509 17 H 6.731947 6.032160 6.732511 7.809855 7.734133 18 O 5.283091 5.303859 6.330579 6.285199 5.106402 19 H 4.704835 3.896328 4.584322 5.766691 6.170861 20 H 3.987320 2.597423 2.318348 4.653440 6.660360 21 H 4.463790 3.247102 3.458737 5.346761 6.708030 22 H 4.463790 3.247102 3.458737 5.346761 6.708030 11 12 13 14 15 11 H 0.000000 12 N 2.689524 0.000000 13 C 2.734688 1.378803 0.000000 14 C 4.243482 2.438105 1.518290 0.000000 15 H 4.658544 3.153685 2.131667 1.090905 0.000000 16 H 4.658544 3.153685 2.131667 1.090905 1.759316 17 H 4.872068 2.551321 2.203324 1.091184 1.776632 18 O 2.177338 2.293341 1.215691 2.388284 2.692225 19 H 3.678624 1.006162 2.024448 2.483933 3.249696 20 H 5.539420 3.925511 5.290349 5.926622 6.630381 21 H 4.957945 2.862599 4.105595 4.551727 5.107740 22 H 4.957945 2.862599 4.105595 4.551727 5.403820 16 17 18 19 20 16 H 0.000000 17 H 1.776632 0.000000 18 O 2.692225 3.299367 0.000000 19 H 3.249696 2.150318 3.142296 0.000000 20 H 6.630381 5.390342 6.158612 3.452192 0.000000 21 H 5.403820 3.976439 5.093241 2.223828 1.757384 22 H 5.107740 3.976439 5.093241 2.223828 1.757384 21 22 21 H 0.000000 22 H 1.769023 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 -1.308581 -3.280372 0.000000 2 6 0 -0.383440 -2.089463 0.000000 3 6 0 -0.879320 -0.769168 0.000000 4 6 0 0.000000 0.318090 0.000000 5 6 0 1.364764 0.078444 0.000000 6 6 0 1.884954 -1.204063 0.000000 7 6 0 0.995099 -2.272503 0.000000 8 1 0 1.388633 -3.282721 0.000000 9 1 0 2.952726 -1.372533 0.000000 10 35 0 2.564137 1.576655 0.000000 11 1 0 -0.393782 1.320749 0.000000 12 7 0 -2.278588 -0.597857 0.000000 13 6 0 -3.021576 0.563636 0.000000 14 6 0 -4.524796 0.350249 0.000000 15 1 0 -4.943326 0.841277 0.879658 16 1 0 -4.943326 0.841277 -0.879658 17 1 0 -4.827943 -0.697980 0.000000 18 8 0 -2.541212 1.680397 0.000000 19 1 0 -2.813444 -1.450084 0.000000 20 1 0 -0.737055 -4.208025 0.000000 21 1 0 -1.955042 -3.301083 0.884511 22 1 0 -1.955042 -3.301083 -0.884511 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0150737 0.3785247 0.2766579 ********************************************************************** 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 -- -482.81320 -62.46742 -56.28727 -56.28337 -56.28326 Alpha occ. eigenvalues -- -19.10476 -14.37037 -10.29316 -10.23711 -10.23229 Alpha occ. eigenvalues -- -10.19995 -10.19306 -10.18981 -10.18880 -10.18484 Alpha occ. eigenvalues -- -10.18237 -8.68585 -6.51692 -6.50444 -6.50411 Alpha occ. eigenvalues -- -2.62730 -2.62364 -2.62347 -2.61349 -2.61346 Alpha occ. eigenvalues -- -1.05961 -0.96299 -0.87989 -0.81980 -0.77972 Alpha occ. eigenvalues -- -0.76610 -0.74243 -0.69520 -0.65459 -0.61135 Alpha occ. eigenvalues -- -0.58969 -0.53844 -0.50264 -0.49855 -0.47803 Alpha occ. eigenvalues -- -0.47270 -0.44943 -0.44570 -0.42805 -0.42090 Alpha occ. eigenvalues -- -0.41864 -0.41623 -0.40705 -0.38004 -0.37703 Alpha occ. eigenvalues -- -0.36099 -0.33506 -0.30381 -0.28846 -0.27266 Alpha occ. eigenvalues -- -0.25389 -0.23623 Alpha virt. eigenvalues -- -0.03764 -0.02667 -0.01955 -0.01247 0.00600 Alpha virt. eigenvalues -- 0.01327 0.01876 0.02698 0.03232 0.03356 Alpha virt. eigenvalues -- 0.03922 0.05006 0.05253 0.05492 0.05675 Alpha virt. eigenvalues -- 0.06652 0.07439 0.07961 0.08570 0.08997 Alpha virt. eigenvalues -- 0.09393 0.09756 0.10795 0.10973 0.11468 Alpha virt. eigenvalues -- 0.13107 0.13291 0.13580 0.14056 0.14432 Alpha virt. eigenvalues -- 0.14858 0.15308 0.15807 0.16455 0.16823 Alpha virt. eigenvalues -- 0.17634 0.17779 0.18216 0.18832 0.19847 Alpha virt. eigenvalues -- 0.19897 0.20340 0.20497 0.21025 0.21534 Alpha virt. eigenvalues -- 0.22137 0.23198 0.23600 0.23869 0.24707 Alpha virt. eigenvalues -- 0.25021 0.25520 0.25889 0.26310 0.26699 Alpha virt. eigenvalues -- 0.27296 0.28514 0.29442 0.29465 0.30150 Alpha virt. eigenvalues -- 0.30829 0.32566 0.32850 0.33938 0.34128 Alpha virt. eigenvalues -- 0.35200 0.35448 0.36631 0.36928 0.37493 Alpha virt. eigenvalues -- 0.39823 0.41112 0.42221 0.43309 0.44205 Alpha virt. eigenvalues -- 0.44550 0.44811 0.46159 0.47299 0.47846 Alpha virt. eigenvalues -- 0.48352 0.50051 0.50713 0.52255 0.52864 Alpha virt. eigenvalues -- 0.53072 0.53776 0.53929 0.54489 0.56086 Alpha virt. eigenvalues -- 0.57378 0.57668 0.57996 0.59566 0.60510 Alpha virt. eigenvalues -- 0.60639 0.60913 0.61866 0.62117 0.62150 Alpha virt. eigenvalues -- 0.62861 0.64662 0.66407 0.66453 0.67347 Alpha virt. eigenvalues -- 0.68359 0.68770 0.69462 0.70392 0.70811 Alpha virt. eigenvalues -- 0.71195 0.73332 0.74063 0.75440 0.75816 Alpha virt. eigenvalues -- 0.76616 0.78233 0.78937 0.78949 0.79197 Alpha virt. eigenvalues -- 0.81547 0.82286 0.83220 0.85108 0.85446 Alpha virt. eigenvalues -- 0.85960 0.87187 0.88296 0.88428 0.92851 Alpha virt. eigenvalues -- 0.93349 0.94656 0.95215 0.96808 0.98559 Alpha virt. eigenvalues -- 1.00312 1.00380 1.03204 1.04686 1.06550 Alpha virt. eigenvalues -- 1.08097 1.10549 1.11103 1.11915 1.14632 Alpha virt. eigenvalues -- 1.14738 1.16107 1.16134 1.16965 1.18496 Alpha virt. eigenvalues -- 1.20593 1.21692 1.22318 1.24614 1.25891 Alpha virt. eigenvalues -- 1.26709 1.28629 1.29467 1.30643 1.31107 Alpha virt. eigenvalues -- 1.31647 1.33029 1.34656 1.36070 1.37252 Alpha virt. eigenvalues -- 1.38904 1.42150 1.43499 1.44940 1.46003 Alpha virt. eigenvalues -- 1.46644 1.49663 1.53306 1.54458 1.55536 Alpha virt. eigenvalues -- 1.59992 1.62141 1.62730 1.64499 1.67403 Alpha virt. eigenvalues -- 1.69597 1.71946 1.72310 1.75428 1.76109 Alpha virt. eigenvalues -- 1.78204 1.78964 1.80370 1.83312 1.83572 Alpha virt. eigenvalues -- 1.85652 1.87378 1.90866 1.92132 1.92168 Alpha virt. eigenvalues -- 1.95421 1.95705 1.98040 1.99960 2.00326 Alpha virt. eigenvalues -- 2.04093 2.06282 2.08104 2.13604 2.15217 Alpha virt. eigenvalues -- 2.17118 2.20084 2.21852 2.25500 2.25527 Alpha virt. eigenvalues -- 2.27688 2.27990 2.30053 2.32144 2.33507 Alpha virt. eigenvalues -- 2.34240 2.34450 2.36133 2.40481 2.43622 Alpha virt. eigenvalues -- 2.49746 2.52505 2.54946 2.59694 2.61670 Alpha virt. eigenvalues -- 2.64148 2.64820 2.64887 2.67835 2.69765 Alpha virt. eigenvalues -- 2.72491 2.76053 2.76860 2.80672 2.80768 Alpha virt. eigenvalues -- 2.81239 2.84558 2.84564 2.87580 2.89700 Alpha virt. eigenvalues -- 2.89778 2.91196 2.97393 2.99932 3.05909 Alpha virt. eigenvalues -- 3.10052 3.10884 3.13069 3.13659 3.15555 Alpha virt. eigenvalues -- 3.17234 3.19945 3.20994 3.22288 3.24201 Alpha virt. eigenvalues -- 3.27075 3.27526 3.28150 3.29202 3.32747 Alpha virt. eigenvalues -- 3.35516 3.36338 3.36958 3.39564 3.43258 Alpha virt. eigenvalues -- 3.44503 3.45297 3.45611 3.48648 3.49052 Alpha virt. eigenvalues -- 3.49450 3.50432 3.51910 3.52416 3.57435 Alpha virt. eigenvalues -- 3.58158 3.59431 3.61058 3.61951 3.62992 Alpha virt. eigenvalues -- 3.63381 3.65062 3.68174 3.72087 3.72604 Alpha virt. eigenvalues -- 3.76539 3.78712 3.79368 3.82707 3.86935 Alpha virt. eigenvalues -- 3.90399 3.90991 3.92886 3.94505 3.97009 Alpha virt. eigenvalues -- 3.98231 4.05970 4.09585 4.18691 4.18957 Alpha virt. eigenvalues -- 4.19503 4.20494 4.27557 4.35203 4.35383 Alpha virt. eigenvalues -- 4.40061 4.50299 4.62799 4.78581 4.81882 Alpha virt. eigenvalues -- 4.97156 5.05027 5.07283 5.08349 5.12776 Alpha virt. eigenvalues -- 5.28230 5.33593 5.42364 5.57004 5.74027 Alpha virt. eigenvalues -- 6.12760 6.20276 6.25285 6.26148 6.42260 Alpha virt. eigenvalues -- 6.43605 6.82702 6.92027 7.00191 7.06236 Alpha virt. eigenvalues -- 7.24547 7.30524 7.57149 7.70028 7.88342 Alpha virt. eigenvalues -- 23.64463 23.92370 23.96363 24.01990 24.07645 Alpha virt. eigenvalues -- 24.09123 24.12460 24.17481 24.23579 35.70484 Alpha virt. eigenvalues -- 48.12941 50.05150 289.77943 289.90984 290.10983 Alpha virt. eigenvalues -- 1020.97050 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.238900 -0.271032 -0.565276 -0.017929 0.156450 -0.038127 2 C -0.271032 7.111774 0.318511 -0.615166 0.585700 -0.193155 3 C -0.565276 0.318511 8.116293 0.168515 -1.867586 0.087206 4 C -0.017929 -0.615166 0.168515 6.282003 -0.116342 -0.534683 5 C 0.156450 0.585700 -1.867586 -0.116342 7.637898 0.105881 6 C -0.038127 -0.193155 0.087206 -0.534683 0.105881 6.295795 7 C -0.073322 -0.976511 -0.099988 0.509989 -0.481393 0.337039 8 H -0.003041 -0.097732 0.011202 0.006777 0.022204 -0.005643 9 H -0.001835 0.011399 0.003430 -0.011538 -0.073377 0.450020 10 Br -0.000100 0.024607 -0.039874 0.039508 0.021209 0.047893 11 H -0.007317 -0.006395 -0.021319 0.433744 -0.057832 -0.003264 12 N 0.031559 -0.150081 -0.019162 -0.009908 0.025622 -0.021031 13 C -0.005094 -0.149268 0.086459 -0.027121 -0.155774 0.021334 14 C -0.075961 -0.004048 -0.137842 -0.037523 -0.012001 0.005528 15 H -0.001053 0.001390 -0.008725 -0.000141 -0.000455 0.000118 16 H -0.001053 0.001390 -0.008725 -0.000141 -0.000455 0.000118 17 H 0.005240 -0.006625 0.035861 -0.003272 0.000165 -0.000387 18 O -0.003421 0.009825 -0.296729 0.095386 0.048421 0.001725 19 H -0.017400 0.012260 -0.081706 0.018948 -0.002556 0.004468 20 H 0.399397 -0.079987 0.006893 -0.002897 -0.004140 0.024754 21 H 0.409877 -0.041007 -0.004624 0.003179 0.004192 -0.004722 22 H 0.409877 -0.041007 -0.004624 0.003179 0.004192 -0.004722 7 8 9 10 11 12 1 C -0.073322 -0.003041 -0.001835 -0.000100 -0.007317 0.031559 2 C -0.976511 -0.097732 0.011399 0.024607 -0.006395 -0.150081 3 C -0.099988 0.011202 0.003430 -0.039874 -0.021319 -0.019162 4 C 0.509989 0.006777 -0.011538 0.039508 0.433744 -0.009908 5 C -0.481393 0.022204 -0.073377 0.021209 -0.057832 0.025622 6 C 0.337039 -0.005643 0.450020 0.047893 -0.003264 -0.021031 7 C 6.535991 0.394970 -0.040304 0.035275 0.002776 0.058690 8 H 0.394970 0.589516 -0.005767 -0.000569 0.000060 -0.000539 9 H -0.040304 -0.005767 0.559080 -0.004288 0.000105 0.000324 10 Br 0.035275 -0.000569 -0.004288 34.941279 -0.009152 -0.000419 11 H 0.002776 0.000060 0.000105 -0.009152 0.479536 -0.009009 12 N 0.058690 -0.000539 0.000324 -0.000419 -0.009009 6.720749 13 C 0.057424 0.000142 0.000544 -0.005556 0.002309 0.389010 14 C 0.032237 0.000015 0.000079 0.000570 0.006964 -0.064209 15 H 0.000098 0.000000 -0.000000 0.000004 0.000001 0.001745 16 H 0.000098 0.000000 -0.000000 0.000004 0.000001 0.001745 17 H -0.001295 0.000000 0.000000 -0.000023 0.000011 -0.005747 18 O 0.015950 -0.000009 -0.000002 0.002161 -0.001053 0.016473 19 H 0.012276 -0.000088 -0.000002 0.000082 -0.000182 0.363616 20 H 0.024434 0.005791 -0.000080 -0.000023 0.000021 0.000277 21 H -0.013070 0.000192 0.000018 -0.000003 -0.000001 0.000283 22 H -0.013070 0.000192 0.000018 -0.000003 -0.000001 0.000283 13 14 15 16 17 18 1 C -0.005094 -0.075961 -0.001053 -0.001053 0.005240 -0.003421 2 C -0.149268 -0.004048 0.001390 0.001390 -0.006625 0.009825 3 C 0.086459 -0.137842 -0.008725 -0.008725 0.035861 -0.296729 4 C -0.027121 -0.037523 -0.000141 -0.000141 -0.003272 0.095386 5 C -0.155774 -0.012001 -0.000455 -0.000455 0.000165 0.048421 6 C 0.021334 0.005528 0.000118 0.000118 -0.000387 0.001725 7 C 0.057424 0.032237 0.000098 0.000098 -0.001295 0.015950 8 H 0.000142 0.000015 0.000000 0.000000 0.000000 -0.000009 9 H 0.000544 0.000079 -0.000000 -0.000000 0.000000 -0.000002 10 Br -0.005556 0.000570 0.000004 0.000004 -0.000023 0.002161 11 H 0.002309 0.006964 0.000001 0.000001 0.000011 -0.001053 12 N 0.389010 -0.064209 0.001745 0.001745 -0.005747 0.016473 13 C 5.282058 -0.455158 -0.035902 -0.035902 -0.046673 0.427825 14 C -0.455158 6.103259 0.418699 0.418699 0.372860 0.012619 15 H -0.035902 0.418699 0.524425 -0.024119 -0.027601 -0.000286 16 H -0.035902 0.418699 -0.024119 0.524425 -0.027601 -0.000286 17 H -0.046673 0.372860 -0.027601 -0.027601 0.582303 0.006254 18 O 0.427825 0.012619 -0.000286 -0.000286 0.006254 8.132361 19 H -0.035449 0.040124 -0.000802 -0.000802 0.007405 0.004794 20 H 0.000069 0.000876 0.000000 0.000000 -0.000013 0.000008 21 H 0.001962 -0.001222 -0.000034 0.000018 0.000028 -0.000062 22 H 0.001962 -0.001222 0.000018 -0.000034 0.000028 -0.000062 19 20 21 22 1 C -0.017400 0.399397 0.409877 0.409877 2 C 0.012260 -0.079987 -0.041007 -0.041007 3 C -0.081706 0.006893 -0.004624 -0.004624 4 C 0.018948 -0.002897 0.003179 0.003179 5 C -0.002556 -0.004140 0.004192 0.004192 6 C 0.004468 0.024754 -0.004722 -0.004722 7 C 0.012276 0.024434 -0.013070 -0.013070 8 H -0.000088 0.005791 0.000192 0.000192 9 H -0.000002 -0.000080 0.000018 0.000018 10 Br 0.000082 -0.000023 -0.000003 -0.000003 11 H -0.000182 0.000021 -0.000001 -0.000001 12 N 0.363616 0.000277 0.000283 0.000283 13 C -0.035449 0.000069 0.001962 0.001962 14 C 0.040124 0.000876 -0.001222 -0.001222 15 H -0.000802 0.000000 -0.000034 0.000018 16 H -0.000802 0.000000 0.000018 -0.000034 17 H 0.007405 -0.000013 0.000028 0.000028 18 O 0.004794 0.000008 -0.000062 -0.000062 19 H 0.464465 -0.000357 0.001532 0.001532 20 H -0.000357 0.537245 -0.021165 -0.021165 21 H 0.001532 -0.021165 0.577583 -0.048935 22 H 0.001532 -0.021165 -0.048935 0.577583 Mulliken charges: 1 1 C -0.569340 2 C 0.555157 3 C 0.321810 4 C -0.184567 5 C 0.159978 6 C -0.576143 7 C -0.318295 8 H 0.082328 9 H 0.112174 10 Br -0.052582 11 H 0.189997 12 N -0.330273 13 C 0.680797 14 C -0.623344 15 H 0.152622 16 H 0.152622 17 H 0.109082 18 O -0.471890 19 H 0.207841 20 H 0.130064 21 H 0.135981 22 H 0.135981 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.167313 2 C 0.555157 3 C 0.321810 4 C 0.005431 5 C 0.159978 6 C -0.463969 7 C -0.235967 10 Br -0.052582 12 N -0.122433 13 C 0.680797 14 C -0.209020 18 O -0.471890 Electronic spatial extent (au): = 3605.1937 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8818 Y= -4.9669 Z= -0.0000 Tot= 5.7424 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.3346 YY= -81.7851 ZZ= -86.4859 XY= 5.8784 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.8673 YY= -1.5832 ZZ= -6.2840 XY= 5.8784 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.1954 YYY= 21.3679 ZZZ= -0.0000 XYY= 32.6472 XXY= -5.6514 XXZ= 0.0000 XZZ= 15.7884 YZZ= 21.7230 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2562.8830 YYYY= -1375.2219 ZZZZ= -111.7123 XXXY= -140.7714 XXXZ= -0.0000 YYYX= -114.2442 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -703.2801 XXZZ= -488.5499 YYZZ= -268.1612 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -55.0925 N-N= 9.220492892722D+02 E-N=-9.112562571979D+03 KE= 3.048454983060D+03 Symmetry A' KE= 2.654450614892D+03 Symmetry A" KE= 3.940043681675D+02 B after Tr= -0.000753 -0.000000 0.003770 Rot= 1.000000 0.000000 -0.000140 -0.000000 Ang= -0.02 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 H,7,B7,6,A6,5,D5,0 H,6,B8,5,A7,4,D6,0 Br,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=1.50802843 B2=1.41034554 B3=1.3983321 B4=1.38564502 B5=1.38398806 B6=1.39046903 B7=1.08416323 B8=1.08098024 B9=1.91914793 B10=1.07721358 B11=1.40971582 B12=1.378803 B13=1.51828977 B14=1.09090481 B15=1.09090481 B16=1.09118358 B17=1.21569131 B18=1.00616211 B19=1.08957931 B20=1.09576523 B21=1.09576523 A1=121.57337354 A2=120.45051518 A3=119.00488502 A4=122.03695444 A5=118.13298844 A6=118.92708689 A7=121.04366854 A8=119.24381468 A9=121.40114213 A10=121.98426057 A11=129.58633211 A12=114.52703296 A13=108.4565278 A14=108.4565278 A15=114.20922085 A16=121.35388 A17=115.13236776 A18=110.52150213 A19=112.13903641 A20=112.13903641 D1=180. D2=0. D3=0. D4=0. D5=180. D6=180. D7=180. D8=180. D9=180. D10=0. D11=180. D12=121.77952382 D13=-121.77952382 D14=0. D15=-58.22047618 D16=180. D17=180. D18=-60.62872498 D19=60.62872498 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C9H10Br1N1O1\ANZOVINO\2 1-May-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C9H10ONBr 5-bromo-2-met hylacetanilide\\0,1\C,-0.0034883207,0.,0.0002514612\C,-0.0030492851,0. ,1.5082798308\C,1.1987382312,0.,2.2463728551\C,1.171743089,0.,3.644444 3531\C,-0.0528569798,0.,4.2928013389\C,-1.2506479969,0.,3.5994618529\C ,-1.203786368,0.,2.2097827164\H,-2.1344724253,0.,1.6536951636\H,-2.197 0808485,0.,4.1217483061\Br,-0.0803398469,0.,6.2117524787\H,2.097986190 7,0.,4.1944105534\N,2.4086427452,0.,1.5228883945\C,3.7080735605,0.,1.9 839494286\C,4.7639592434,0.,0.8929364863\H,5.3957496049,0.8796579729,1 .0237649557\H,5.3957496049,-0.8796579729,1.0237649557\H,4.3599993892,0 .,-0.1207192897\O,4.0141733269,0.,3.1604732417\H,2.307912182,0.,0.5217 81235\H,-1.024034842,0.,-0.381413136\H,0.4942039488,0.8845114477,-0.41 283853\H,0.4942039488,-0.8845114477,-0.41283853\\Version=ES64L-G16RevC .01\State=1-A'\HF=-3053.2678711\RMSD=2.203e-09\RMSF=2.477e-05\Dipole=- 0.3041045,0.,-2.2386585\Quadrupole=-1.032528,-4.6720346,5.7045626,0.,- 4.482815,0.\PG=CS [SG(C9H6Br1N1O1),X(H4)]\\@ The archive entry for this job was punched. Life may have no meaning. Or even worse, it may have a meaning of which I disapprove. -- Ashleigh Brilliant Job cpu time: 0 days 1 hours 0 minutes 36.8 seconds. Elapsed time: 0 days 0 hours 3 minutes 50.1 seconds. File lengths (MBytes): RWF= 106 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Thu May 21 14:22:37 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-1704971/385211/Gau-296903.chk" ------------------------------------- C9H10ONBr 5-bromo-2-methylacetanilide ------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0034883207,0.,0.0002514612 C,0,-0.0030492851,0.,1.5082798308 C,0,1.1987382312,0.,2.2463728551 C,0,1.171743089,0.,3.6444443531 C,0,-0.0528569798,0.,4.2928013389 C,0,-1.2506479969,0.,3.5994618529 C,0,-1.203786368,0.,2.2097827164 H,0,-2.1344724253,0.,1.6536951636 H,0,-2.1970808485,0.,4.1217483061 Br,0,-0.0803398469,0.,6.2117524787 H,0,2.0979861907,0.,4.1944105534 N,0,2.4086427452,0.,1.5228883945 C,0,3.7080735605,0.,1.9839494286 C,0,4.7639592434,0.,0.8929364863 H,0,5.3957496049,0.8796579729,1.0237649557 H,0,5.3957496049,-0.8796579729,1.0237649557 H,0,4.3599993892,0.,-0.1207192897 O,0,4.0141733269,0.,3.1604732417 H,0,2.307912182,0.,0.521781235 H,0,-1.024034842,0.,-0.381413136 H,0,0.4942039488,0.8845114477,-0.41283853 H,0,0.4942039488,-0.8845114477,-0.41283853 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.508 calculate D2E/DX2 analytically ! ! R2 R(1,20) 1.0896 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0958 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0958 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4103 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3906 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3983 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.4097 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3856 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0772 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.384 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.9191 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3905 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.081 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0842 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.3788 calculate D2E/DX2 analytically ! ! R17 R(12,19) 1.0062 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5183 calculate D2E/DX2 analytically ! ! R19 R(13,18) 1.2157 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) 110.5215 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 112.139 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 112.139 calculate D2E/DX2 analytically ! ! A4 A(20,1,21) 107.0596 calculate D2E/DX2 analytically ! ! A5 A(20,1,22) 107.0596 calculate D2E/DX2 analytically ! ! A6 A(21,1,22) 107.6482 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.5734 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.2779 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.1487 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.4505 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 117.5652 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 121.9843 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 119.0049 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 119.594 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 121.4011 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 122.037 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 118.7192 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 119.2438 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 118.133 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 121.0437 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 120.8233 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 122.226 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 118.8469 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 118.9271 calculate D2E/DX2 analytically ! ! A25 A(3,12,13) 129.5863 calculate D2E/DX2 analytically ! ! A26 A(3,12,19) 115.1324 calculate D2E/DX2 analytically ! ! A27 A(13,12,19) 115.2813 calculate D2E/DX2 analytically ! ! A28 A(12,13,14) 114.527 calculate D2E/DX2 analytically ! ! A29 A(12,13,18) 124.1191 calculate D2E/DX2 analytically ! ! A30 A(14,13,18) 121.3539 calculate D2E/DX2 analytically ! ! A31 A(13,14,15) 108.4565 calculate D2E/DX2 analytically ! ! A32 A(13,14,16) 108.4565 calculate D2E/DX2 analytically ! ! A33 A(13,14,17) 114.2092 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 107.4829 calculate D2E/DX2 analytically ! ! A35 A(15,14,17) 109.0145 calculate D2E/DX2 analytically ! ! A36 A(16,14,17) 109.0145 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) -60.6287 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,7) 119.3713 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,3) 60.6287 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,7) -119.3713 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) 121.7795 calculate D2E/DX2 analytically ! ! D40 D(12,13,14,16) -121.7795 calculate D2E/DX2 analytically ! ! D41 D(12,13,14,17) 0.0 calculate D2E/DX2 analytically ! ! D42 D(18,13,14,15) -58.2205 calculate D2E/DX2 analytically ! ! D43 D(18,13,14,16) 58.2205 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 -0.003488 0.000000 0.000251 2 6 0 -0.003049 0.000000 1.508280 3 6 0 1.198738 -0.000000 2.246373 4 6 0 1.171743 -0.000000 3.644444 5 6 0 -0.052857 0.000000 4.292801 6 6 0 -1.250648 0.000000 3.599462 7 6 0 -1.203786 0.000000 2.209783 8 1 0 -2.134472 0.000000 1.653695 9 1 0 -2.197081 0.000000 4.121748 10 35 0 -0.080340 0.000000 6.211752 11 1 0 2.097986 -0.000000 4.194411 12 7 0 2.408643 -0.000000 1.522888 13 6 0 3.708074 -0.000000 1.983949 14 6 0 4.763959 -0.000000 0.892936 15 1 0 5.395750 0.879658 1.023765 16 1 0 5.395750 -0.879658 1.023765 17 1 0 4.359999 -0.000000 -0.120719 18 8 0 4.014173 -0.000000 3.160473 19 1 0 2.307912 -0.000000 0.521781 20 1 0 -1.024035 0.000000 -0.381413 21 1 0 0.494204 0.884511 -0.412839 22 1 0 0.494204 -0.884511 -0.412839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508028 0.000000 3 C 2.547628 1.410346 0.000000 4 C 3.829009 2.437896 1.398332 0.000000 5 C 4.292834 2.784967 2.398825 1.385645 0.000000 6 C 3.809163 2.435066 2.798275 2.422809 1.383988 7 C 2.514507 1.390639 2.402803 2.775139 2.379833 8 H 2.697215 2.136378 3.385493 3.859293 3.361250 9 H 4.668895 3.412329 3.879255 3.402469 2.151036 10 Br 6.211976 4.704108 4.166566 2.856358 1.919148 11 H 4.691180 3.410227 2.145576 1.077214 2.153092 12 N 2.852508 2.411736 1.409716 2.455793 3.705590 13 C 4.208414 3.741483 2.523020 3.031537 4.413094 14 C 4.850303 4.806560 3.813475 4.524910 5.895829 15 H 5.565352 5.491410 4.459089 5.048167 6.414648 16 H 5.565352 5.491410 4.459089 5.048167 6.414648 17 H 4.365164 4.657234 3.949265 4.933704 6.241191 18 O 5.111615 4.343710 2.960111 2.883338 4.221718 19 H 2.369507 2.512712 2.050484 3.322936 4.449025 20 H 1.089579 2.147871 3.441799 4.585735 4.774041 21 H 1.095765 2.172629 2.889660 4.207489 4.819199 22 H 1.095765 2.172629 2.889660 4.207489 4.819199 6 7 8 9 10 6 C 0.000000 7 C 1.390469 0.000000 8 H 2.137090 1.084163 0.000000 9 H 1.080980 2.154587 2.468847 0.000000 10 Br 2.862461 4.156669 4.999535 2.974678 0.000000 11 H 3.401076 3.852330 4.936491 4.295682 2.968968 12 N 4.207442 3.677155 4.544998 5.288361 5.308529 13 C 5.215247 4.917049 5.851872 6.280210 5.676830 14 C 6.595512 6.111307 6.940253 7.673415 7.194236 15 H 7.182104 6.762715 7.607552 8.247568 7.594509 16 H 7.182104 6.762715 7.607552 8.247568 7.594509 17 H 6.731947 6.032160 6.732511 7.809855 7.734133 18 O 5.283091 5.303859 6.330579 6.285199 5.106402 19 H 4.704835 3.896328 4.584322 5.766691 6.170861 20 H 3.987320 2.597423 2.318348 4.653440 6.660360 21 H 4.463790 3.247102 3.458737 5.346761 6.708030 22 H 4.463790 3.247102 3.458737 5.346761 6.708030 11 12 13 14 15 11 H 0.000000 12 N 2.689524 0.000000 13 C 2.734688 1.378803 0.000000 14 C 4.243482 2.438105 1.518290 0.000000 15 H 4.658544 3.153685 2.131667 1.090905 0.000000 16 H 4.658544 3.153685 2.131667 1.090905 1.759316 17 H 4.872068 2.551321 2.203324 1.091184 1.776632 18 O 2.177338 2.293341 1.215691 2.388284 2.692225 19 H 3.678624 1.006162 2.024448 2.483933 3.249696 20 H 5.539420 3.925511 5.290349 5.926622 6.630381 21 H 4.957945 2.862599 4.105595 4.551727 5.107740 22 H 4.957945 2.862599 4.105595 4.551727 5.403820 16 17 18 19 20 16 H 0.000000 17 H 1.776632 0.000000 18 O 2.692225 3.299367 0.000000 19 H 3.249696 2.150318 3.142296 0.000000 20 H 6.630381 5.390342 6.158612 3.452192 0.000000 21 H 5.403820 3.976439 5.093241 2.223828 1.757384 22 H 5.107740 3.976439 5.093241 2.223828 1.757384 21 22 21 H 0.000000 22 H 1.769023 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 -1.308581 -3.280372 0.000000 2 6 0 -0.383440 -2.089463 0.000000 3 6 0 -0.879320 -0.769168 -0.000000 4 6 0 0.000000 0.318090 -0.000000 5 6 0 1.364764 0.078444 0.000000 6 6 0 1.884954 -1.204063 0.000000 7 6 0 0.995099 -2.272503 0.000000 8 1 0 1.388633 -3.282721 0.000000 9 1 0 2.952726 -1.372533 0.000000 10 35 0 2.564137 1.576655 0.000000 11 1 0 -0.393782 1.320749 -0.000000 12 7 0 -2.278588 -0.597857 -0.000000 13 6 0 -3.021576 0.563636 -0.000000 14 6 0 -4.524796 0.350249 -0.000000 15 1 0 -4.943326 0.841277 0.879658 16 1 0 -4.943326 0.841277 -0.879658 17 1 0 -4.827943 -0.697980 -0.000000 18 8 0 -2.541212 1.680397 -0.000000 19 1 0 -2.813444 -1.450084 -0.000000 20 1 0 -0.737055 -4.208025 0.000000 21 1 0 -1.955042 -3.301083 0.884511 22 1 0 -1.955042 -3.301083 -0.884511 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0150737 0.3785247 0.2766579 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 922.0492892722 Hartrees. NAtoms= 22 NActive= 22 NUniq= 20 SFac= 1.21D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 2.23D-06 NBF= 288 122 NBsUse= 408 1.00D-06 EigRej= 8.47D-07 NBFU= 286 122 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385211/Gau-296903.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) = -3053.26787109 A.U. after 1 cycles NFock= 1 Conv=0.70D-09 -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 0.12907784D+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=5373331937. 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= 2.00D+02 6.76D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 3.18D-14 1.59D-09 XBig12= 5.35D+01 1.82D+00. 63 vectors produced by pass 2 Test12= 3.18D-14 1.59D-09 XBig12= 7.98D-01 1.10D-01. 63 vectors produced by pass 3 Test12= 3.18D-14 1.59D-09 XBig12= 7.11D-03 9.24D-03. 63 vectors produced by pass 4 Test12= 3.18D-14 1.59D-09 XBig12= 2.73D-05 6.09D-04. 60 vectors produced by pass 5 Test12= 3.18D-14 1.59D-09 XBig12= 5.77D-08 3.13D-05. 25 vectors produced by pass 6 Test12= 3.18D-14 1.59D-09 XBig12= 8.84D-11 1.01D-06. 3 vectors produced by pass 7 Test12= 3.18D-14 1.59D-09 XBig12= 1.30D-13 4.45D-08. 1 vectors produced by pass 8 Test12= 3.18D-14 1.59D-09 XBig12= 2.09D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 404 with 63 vectors. Isotropic polarizability for W= 0.000000 145.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (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 -- -482.81320 -62.46742 -56.28727 -56.28337 -56.28326 Alpha occ. eigenvalues -- -19.10476 -14.37037 -10.29316 -10.23711 -10.23229 Alpha occ. eigenvalues -- -10.19995 -10.19306 -10.18981 -10.18880 -10.18484 Alpha occ. eigenvalues -- -10.18237 -8.68585 -6.51692 -6.50444 -6.50411 Alpha occ. eigenvalues -- -2.62730 -2.62364 -2.62347 -2.61349 -2.61346 Alpha occ. eigenvalues -- -1.05961 -0.96299 -0.87989 -0.81980 -0.77972 Alpha occ. eigenvalues -- -0.76610 -0.74243 -0.69520 -0.65459 -0.61135 Alpha occ. eigenvalues -- -0.58969 -0.53844 -0.50264 -0.49855 -0.47803 Alpha occ. eigenvalues -- -0.47270 -0.44943 -0.44570 -0.42805 -0.42090 Alpha occ. eigenvalues -- -0.41864 -0.41623 -0.40705 -0.38004 -0.37703 Alpha occ. eigenvalues -- -0.36099 -0.33506 -0.30381 -0.28846 -0.27266 Alpha occ. eigenvalues -- -0.25389 -0.23623 Alpha virt. eigenvalues -- -0.03764 -0.02667 -0.01955 -0.01247 0.00600 Alpha virt. eigenvalues -- 0.01327 0.01876 0.02698 0.03232 0.03356 Alpha virt. eigenvalues -- 0.03922 0.05006 0.05253 0.05492 0.05675 Alpha virt. eigenvalues -- 0.06652 0.07439 0.07961 0.08570 0.08997 Alpha virt. eigenvalues -- 0.09393 0.09756 0.10795 0.10973 0.11468 Alpha virt. eigenvalues -- 0.13107 0.13291 0.13580 0.14056 0.14432 Alpha virt. eigenvalues -- 0.14858 0.15308 0.15807 0.16455 0.16823 Alpha virt. eigenvalues -- 0.17634 0.17779 0.18216 0.18832 0.19847 Alpha virt. eigenvalues -- 0.19897 0.20340 0.20497 0.21025 0.21534 Alpha virt. eigenvalues -- 0.22137 0.23198 0.23600 0.23869 0.24707 Alpha virt. eigenvalues -- 0.25021 0.25520 0.25889 0.26310 0.26699 Alpha virt. eigenvalues -- 0.27296 0.28514 0.29442 0.29465 0.30150 Alpha virt. eigenvalues -- 0.30829 0.32566 0.32850 0.33938 0.34128 Alpha virt. eigenvalues -- 0.35200 0.35448 0.36631 0.36928 0.37493 Alpha virt. eigenvalues -- 0.39823 0.41112 0.42221 0.43309 0.44205 Alpha virt. eigenvalues -- 0.44550 0.44811 0.46159 0.47299 0.47846 Alpha virt. eigenvalues -- 0.48352 0.50051 0.50713 0.52255 0.52864 Alpha virt. eigenvalues -- 0.53072 0.53776 0.53929 0.54489 0.56086 Alpha virt. eigenvalues -- 0.57378 0.57668 0.57996 0.59566 0.60510 Alpha virt. eigenvalues -- 0.60639 0.60913 0.61866 0.62117 0.62150 Alpha virt. eigenvalues -- 0.62861 0.64662 0.66407 0.66453 0.67347 Alpha virt. eigenvalues -- 0.68359 0.68770 0.69462 0.70392 0.70811 Alpha virt. eigenvalues -- 0.71195 0.73332 0.74063 0.75440 0.75816 Alpha virt. eigenvalues -- 0.76616 0.78233 0.78937 0.78949 0.79197 Alpha virt. eigenvalues -- 0.81547 0.82286 0.83220 0.85108 0.85446 Alpha virt. eigenvalues -- 0.85960 0.87187 0.88296 0.88428 0.92851 Alpha virt. eigenvalues -- 0.93349 0.94656 0.95215 0.96808 0.98559 Alpha virt. eigenvalues -- 1.00312 1.00380 1.03204 1.04686 1.06550 Alpha virt. eigenvalues -- 1.08097 1.10549 1.11103 1.11915 1.14632 Alpha virt. eigenvalues -- 1.14738 1.16107 1.16134 1.16965 1.18496 Alpha virt. eigenvalues -- 1.20593 1.21692 1.22318 1.24614 1.25891 Alpha virt. eigenvalues -- 1.26709 1.28629 1.29467 1.30643 1.31107 Alpha virt. eigenvalues -- 1.31647 1.33029 1.34656 1.36070 1.37252 Alpha virt. eigenvalues -- 1.38904 1.42150 1.43499 1.44940 1.46003 Alpha virt. eigenvalues -- 1.46644 1.49663 1.53306 1.54458 1.55536 Alpha virt. eigenvalues -- 1.59992 1.62141 1.62730 1.64499 1.67403 Alpha virt. eigenvalues -- 1.69597 1.71946 1.72310 1.75428 1.76109 Alpha virt. eigenvalues -- 1.78204 1.78964 1.80370 1.83312 1.83572 Alpha virt. eigenvalues -- 1.85652 1.87378 1.90866 1.92132 1.92168 Alpha virt. eigenvalues -- 1.95421 1.95705 1.98040 1.99960 2.00326 Alpha virt. eigenvalues -- 2.04093 2.06282 2.08104 2.13604 2.15217 Alpha virt. eigenvalues -- 2.17118 2.20084 2.21852 2.25500 2.25527 Alpha virt. eigenvalues -- 2.27688 2.27990 2.30053 2.32144 2.33507 Alpha virt. eigenvalues -- 2.34240 2.34450 2.36133 2.40481 2.43622 Alpha virt. eigenvalues -- 2.49746 2.52505 2.54946 2.59694 2.61670 Alpha virt. eigenvalues -- 2.64148 2.64820 2.64887 2.67835 2.69765 Alpha virt. eigenvalues -- 2.72491 2.76053 2.76860 2.80672 2.80768 Alpha virt. eigenvalues -- 2.81239 2.84558 2.84564 2.87580 2.89700 Alpha virt. eigenvalues -- 2.89778 2.91196 2.97393 2.99932 3.05909 Alpha virt. eigenvalues -- 3.10052 3.10884 3.13069 3.13659 3.15555 Alpha virt. eigenvalues -- 3.17234 3.19945 3.20994 3.22288 3.24201 Alpha virt. eigenvalues -- 3.27075 3.27526 3.28150 3.29202 3.32747 Alpha virt. eigenvalues -- 3.35516 3.36338 3.36958 3.39564 3.43258 Alpha virt. eigenvalues -- 3.44503 3.45297 3.45611 3.48648 3.49052 Alpha virt. eigenvalues -- 3.49450 3.50432 3.51910 3.52416 3.57435 Alpha virt. eigenvalues -- 3.58158 3.59431 3.61058 3.61951 3.62992 Alpha virt. eigenvalues -- 3.63381 3.65062 3.68174 3.72087 3.72604 Alpha virt. eigenvalues -- 3.76539 3.78712 3.79368 3.82707 3.86935 Alpha virt. eigenvalues -- 3.90399 3.90991 3.92886 3.94505 3.97009 Alpha virt. eigenvalues -- 3.98231 4.05970 4.09585 4.18691 4.18957 Alpha virt. eigenvalues -- 4.19503 4.20494 4.27557 4.35203 4.35383 Alpha virt. eigenvalues -- 4.40061 4.50299 4.62799 4.78581 4.81882 Alpha virt. eigenvalues -- 4.97156 5.05027 5.07283 5.08349 5.12776 Alpha virt. eigenvalues -- 5.28230 5.33593 5.42364 5.57004 5.74027 Alpha virt. eigenvalues -- 6.12760 6.20276 6.25285 6.26148 6.42260 Alpha virt. eigenvalues -- 6.43605 6.82702 6.92027 7.00191 7.06236 Alpha virt. eigenvalues -- 7.24547 7.30524 7.57149 7.70028 7.88342 Alpha virt. eigenvalues -- 23.64463 23.92370 23.96363 24.01990 24.07645 Alpha virt. eigenvalues -- 24.09123 24.12460 24.17481 24.23579 35.70484 Alpha virt. eigenvalues -- 48.12941 50.05150 289.77943 289.90984 290.10983 Alpha virt. eigenvalues -- 1020.97050 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.238900 -0.271032 -0.565276 -0.017929 0.156450 -0.038127 2 C -0.271032 7.111774 0.318511 -0.615166 0.585700 -0.193155 3 C -0.565276 0.318511 8.116292 0.168515 -1.867586 0.087206 4 C -0.017929 -0.615166 0.168515 6.282003 -0.116342 -0.534683 5 C 0.156450 0.585700 -1.867586 -0.116342 7.637899 0.105881 6 C -0.038127 -0.193155 0.087206 -0.534683 0.105881 6.295795 7 C -0.073322 -0.976511 -0.099988 0.509989 -0.481393 0.337039 8 H -0.003041 -0.097732 0.011202 0.006777 0.022204 -0.005643 9 H -0.001835 0.011399 0.003430 -0.011538 -0.073377 0.450020 10 Br -0.000100 0.024607 -0.039874 0.039508 0.021209 0.047893 11 H -0.007317 -0.006395 -0.021319 0.433744 -0.057832 -0.003264 12 N 0.031559 -0.150081 -0.019162 -0.009908 0.025622 -0.021031 13 C -0.005094 -0.149268 0.086459 -0.027121 -0.155774 0.021334 14 C -0.075961 -0.004048 -0.137842 -0.037523 -0.012001 0.005528 15 H -0.001053 0.001390 -0.008725 -0.000141 -0.000455 0.000118 16 H -0.001053 0.001390 -0.008725 -0.000141 -0.000455 0.000118 17 H 0.005240 -0.006625 0.035861 -0.003272 0.000165 -0.000387 18 O -0.003421 0.009825 -0.296729 0.095386 0.048421 0.001725 19 H -0.017400 0.012260 -0.081706 0.018948 -0.002556 0.004468 20 H 0.399397 -0.079987 0.006893 -0.002897 -0.004140 0.024754 21 H 0.409877 -0.041007 -0.004624 0.003179 0.004192 -0.004722 22 H 0.409877 -0.041007 -0.004624 0.003179 0.004192 -0.004722 7 8 9 10 11 12 1 C -0.073322 -0.003041 -0.001835 -0.000100 -0.007317 0.031559 2 C -0.976511 -0.097732 0.011399 0.024607 -0.006395 -0.150081 3 C -0.099988 0.011202 0.003430 -0.039874 -0.021319 -0.019162 4 C 0.509989 0.006777 -0.011538 0.039508 0.433744 -0.009908 5 C -0.481393 0.022204 -0.073377 0.021209 -0.057832 0.025622 6 C 0.337039 -0.005643 0.450020 0.047893 -0.003264 -0.021031 7 C 6.535991 0.394970 -0.040304 0.035275 0.002776 0.058690 8 H 0.394970 0.589516 -0.005767 -0.000569 0.000060 -0.000539 9 H -0.040304 -0.005767 0.559080 -0.004288 0.000105 0.000324 10 Br 0.035275 -0.000569 -0.004288 34.941279 -0.009152 -0.000419 11 H 0.002776 0.000060 0.000105 -0.009152 0.479536 -0.009009 12 N 0.058690 -0.000539 0.000324 -0.000419 -0.009009 6.720750 13 C 0.057424 0.000142 0.000544 -0.005556 0.002309 0.389010 14 C 0.032237 0.000015 0.000079 0.000570 0.006964 -0.064209 15 H 0.000098 0.000000 -0.000000 0.000004 0.000001 0.001745 16 H 0.000098 0.000000 -0.000000 0.000004 0.000001 0.001745 17 H -0.001295 0.000000 0.000000 -0.000023 0.000011 -0.005747 18 O 0.015950 -0.000009 -0.000002 0.002161 -0.001053 0.016473 19 H 0.012276 -0.000088 -0.000002 0.000082 -0.000182 0.363616 20 H 0.024434 0.005791 -0.000080 -0.000023 0.000021 0.000277 21 H -0.013070 0.000192 0.000018 -0.000003 -0.000001 0.000283 22 H -0.013070 0.000192 0.000018 -0.000003 -0.000001 0.000283 13 14 15 16 17 18 1 C -0.005094 -0.075961 -0.001053 -0.001053 0.005240 -0.003421 2 C -0.149268 -0.004048 0.001390 0.001390 -0.006625 0.009825 3 C 0.086459 -0.137842 -0.008725 -0.008725 0.035861 -0.296729 4 C -0.027121 -0.037523 -0.000141 -0.000141 -0.003272 0.095386 5 C -0.155774 -0.012001 -0.000455 -0.000455 0.000165 0.048421 6 C 0.021334 0.005528 0.000118 0.000118 -0.000387 0.001725 7 C 0.057424 0.032237 0.000098 0.000098 -0.001295 0.015950 8 H 0.000142 0.000015 0.000000 0.000000 0.000000 -0.000009 9 H 0.000544 0.000079 -0.000000 -0.000000 0.000000 -0.000002 10 Br -0.005556 0.000570 0.000004 0.000004 -0.000023 0.002161 11 H 0.002309 0.006964 0.000001 0.000001 0.000011 -0.001053 12 N 0.389010 -0.064209 0.001745 0.001745 -0.005747 0.016473 13 C 5.282058 -0.455158 -0.035902 -0.035902 -0.046673 0.427825 14 C -0.455158 6.103259 0.418699 0.418699 0.372860 0.012619 15 H -0.035902 0.418699 0.524425 -0.024119 -0.027601 -0.000286 16 H -0.035902 0.418699 -0.024119 0.524425 -0.027601 -0.000286 17 H -0.046673 0.372860 -0.027601 -0.027601 0.582303 0.006254 18 O 0.427825 0.012619 -0.000286 -0.000286 0.006254 8.132361 19 H -0.035449 0.040124 -0.000802 -0.000802 0.007405 0.004794 20 H 0.000069 0.000876 0.000000 0.000000 -0.000013 0.000008 21 H 0.001962 -0.001222 -0.000034 0.000018 0.000028 -0.000062 22 H 0.001962 -0.001222 0.000018 -0.000034 0.000028 -0.000062 19 20 21 22 1 C -0.017400 0.399397 0.409877 0.409877 2 C 0.012260 -0.079987 -0.041007 -0.041007 3 C -0.081706 0.006893 -0.004624 -0.004624 4 C 0.018948 -0.002897 0.003179 0.003179 5 C -0.002556 -0.004140 0.004192 0.004192 6 C 0.004468 0.024754 -0.004722 -0.004722 7 C 0.012276 0.024434 -0.013070 -0.013070 8 H -0.000088 0.005791 0.000192 0.000192 9 H -0.000002 -0.000080 0.000018 0.000018 10 Br 0.000082 -0.000023 -0.000003 -0.000003 11 H -0.000182 0.000021 -0.000001 -0.000001 12 N 0.363616 0.000277 0.000283 0.000283 13 C -0.035449 0.000069 0.001962 0.001962 14 C 0.040124 0.000876 -0.001222 -0.001222 15 H -0.000802 0.000000 -0.000034 0.000018 16 H -0.000802 0.000000 0.000018 -0.000034 17 H 0.007405 -0.000013 0.000028 0.000028 18 O 0.004794 0.000008 -0.000062 -0.000062 19 H 0.464465 -0.000357 0.001532 0.001532 20 H -0.000357 0.537245 -0.021165 -0.021165 21 H 0.001532 -0.021165 0.577583 -0.048935 22 H 0.001532 -0.021165 -0.048935 0.577583 Mulliken charges: 1 1 C -0.569340 2 C 0.555157 3 C 0.321811 4 C -0.184567 5 C 0.159978 6 C -0.576143 7 C -0.318295 8 H 0.082328 9 H 0.112174 10 Br -0.052582 11 H 0.189997 12 N -0.330273 13 C 0.680797 14 C -0.623344 15 H 0.152622 16 H 0.152622 17 H 0.109082 18 O -0.471890 19 H 0.207841 20 H 0.130064 21 H 0.135981 22 H 0.135981 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.167313 2 C 0.555157 3 C 0.321811 4 C 0.005431 5 C 0.159978 6 C -0.463969 7 C -0.235967 10 Br -0.052582 12 N -0.122433 13 C 0.680797 14 C -0.209020 18 O -0.471890 APT charges: 1 1 C 0.082897 2 C -0.074989 3 C 0.466278 4 C -0.263171 5 C 0.432124 6 C -0.230469 7 C 0.034782 8 H 0.020207 9 H 0.061622 10 Br -0.261770 11 H 0.136868 12 N -0.906281 13 C 1.167652 14 C -0.075655 15 H 0.020811 16 H 0.020811 17 H -0.009943 18 O -0.756763 19 H 0.178199 20 H 0.006573 21 H -0.024892 22 H -0.024892 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.039686 2 C -0.074989 3 C 0.466278 4 C -0.126303 5 C 0.432124 6 C -0.168847 7 C 0.054989 10 Br -0.261770 12 N -0.728082 13 C 1.167652 14 C -0.043975 18 O -0.756763 Electronic spatial extent (au): = 3605.1937 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8818 Y= -4.9669 Z= -0.0000 Tot= 5.7424 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.3346 YY= -81.7851 ZZ= -86.4859 XY= 5.8784 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.8673 YY= -1.5832 ZZ= -6.2840 XY= 5.8784 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.1954 YYY= 21.3679 ZZZ= 0.0000 XYY= 32.6472 XXY= -5.6514 XXZ= -0.0000 XZZ= 15.7884 YZZ= 21.7230 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2562.8831 YYYY= -1375.2219 ZZZZ= -111.7123 XXXY= -140.7713 XXXZ= -0.0000 YYYX= -114.2441 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -703.2801 XXZZ= -488.5499 YYZZ= -268.1612 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -55.0925 N-N= 9.220492892722D+02 E-N=-9.112562571165D+03 KE= 3.048454982854D+03 Symmetry A' KE= 2.654450614762D+03 Symmetry A" KE= 3.940043680912D+02 Exact polarizability: 187.992 8.777 163.419 0.000 -0.000 84.258 Approx polarizability: 261.933 8.849 259.647 0.000 0.000 136.229 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 --- -2.3117 -2.2264 0.0095 0.0113 0.0115 2.1772 Low frequencies --- 33.0971 39.0262 86.5990 Diagonal vibrational polarizability: 19.9266653 9.4325311 238.8456805 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 -- 33.0945 39.0135 86.5989 Red. masses -- 4.3436 1.2133 2.7065 Frc consts -- 0.0028 0.0011 0.0120 IR Inten -- 9.1769 0.0670 0.8781 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.04 0.00 -0.00 -0.01 0.00 -0.00 -0.05 2 6 -0.00 0.00 0.02 0.00 -0.00 -0.01 -0.00 0.00 -0.03 3 6 0.00 0.00 -0.04 0.00 -0.00 0.04 -0.00 0.00 -0.13 4 6 0.00 0.00 -0.05 0.00 -0.00 0.04 -0.00 0.00 -0.15 5 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 6 6 0.00 -0.00 0.06 0.00 -0.00 -0.05 -0.00 0.00 0.13 7 6 0.00 -0.00 0.07 0.00 -0.00 -0.05 -0.00 0.00 0.11 8 1 -0.00 -0.00 0.12 0.00 -0.00 -0.08 -0.00 0.00 0.21 9 1 0.00 -0.00 0.10 0.00 -0.00 -0.08 -0.00 0.00 0.26 10 35 0.00 -0.00 -0.03 -0.00 0.00 0.01 0.00 -0.00 0.01 11 1 0.00 0.00 -0.08 0.00 -0.00 0.07 0.00 0.00 -0.25 12 7 0.00 0.00 -0.12 0.00 0.00 0.08 -0.00 -0.00 -0.16 13 6 -0.00 -0.00 0.06 0.00 0.00 0.01 -0.00 -0.00 0.01 14 6 -0.00 -0.00 -0.23 0.00 0.00 -0.03 -0.00 0.00 0.22 15 1 -0.20 0.22 -0.45 -0.09 0.48 -0.34 0.09 0.33 0.07 16 1 0.20 -0.22 -0.45 0.09 -0.48 -0.34 -0.09 -0.33 0.07 17 1 0.00 -0.00 -0.06 0.00 0.00 0.49 -0.00 0.00 0.64 18 8 -0.00 0.00 0.39 0.00 0.00 -0.04 -0.00 -0.00 -0.01 19 1 0.00 0.00 -0.34 -0.00 0.00 0.11 0.00 -0.00 -0.09 20 1 -0.00 0.00 0.13 -0.00 -0.00 -0.05 0.00 0.00 0.01 21 1 -0.05 0.06 0.01 0.03 -0.03 0.01 -0.05 0.02 -0.09 22 1 0.05 -0.06 0.01 -0.03 0.03 0.01 0.05 -0.02 -0.09 4 5 6 A" A' A" Frequencies -- 103.1326 105.8052 189.9923 Red. masses -- 4.2091 7.8479 1.0451 Frc consts -- 0.0264 0.0518 0.0222 IR Inten -- 0.1985 1.9959 0.0971 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.32 -0.04 0.12 0.00 -0.00 0.00 -0.01 2 6 0.00 -0.00 -0.00 -0.03 0.11 0.00 -0.00 0.00 0.02 3 6 0.00 -0.00 -0.10 -0.03 0.11 -0.00 0.00 0.00 0.02 4 6 0.00 -0.00 -0.18 -0.02 0.12 -0.00 0.00 0.00 0.03 5 6 0.00 -0.00 -0.17 -0.01 0.09 -0.00 0.00 -0.00 -0.00 6 6 0.00 -0.00 -0.22 -0.04 0.08 -0.00 -0.00 -0.00 -0.04 7 6 0.00 -0.00 -0.13 -0.04 0.09 -0.00 -0.00 -0.00 -0.01 8 1 -0.00 -0.00 -0.10 -0.05 0.08 -0.00 -0.00 -0.00 -0.01 9 1 0.00 -0.00 -0.26 -0.04 0.07 -0.00 -0.00 -0.00 -0.07 10 35 -0.00 0.00 0.08 0.17 -0.05 0.00 -0.00 0.00 0.00 11 1 0.00 -0.00 -0.17 -0.02 0.13 -0.00 0.00 0.00 0.05 12 7 0.00 -0.00 -0.07 -0.04 0.03 0.00 0.00 0.00 -0.00 13 6 0.00 0.00 -0.01 -0.19 -0.07 -0.00 0.00 -0.00 -0.00 14 6 0.00 0.00 0.02 -0.16 -0.31 0.00 0.00 -0.00 0.01 15 1 0.02 0.02 0.02 -0.24 -0.38 0.00 0.01 0.01 0.01 16 1 -0.02 -0.02 0.02 -0.24 -0.38 -0.00 -0.01 -0.01 0.01 17 1 0.00 0.00 0.05 0.01 -0.36 0.00 0.00 -0.00 0.03 18 8 0.00 0.00 0.01 -0.34 -0.01 -0.00 -0.00 -0.00 -0.01 19 1 -0.00 0.00 -0.08 0.05 -0.03 0.00 0.00 0.00 -0.02 20 1 -0.00 -0.00 0.43 -0.05 0.11 -0.00 -0.00 0.00 0.56 21 1 0.12 0.18 0.41 -0.04 0.12 0.00 -0.41 0.28 -0.30 22 1 -0.12 -0.18 0.41 -0.04 0.12 -0.00 0.41 -0.28 -0.30 7 8 9 A' A" A' Frequencies -- 224.3697 233.8414 269.4224 Red. masses -- 3.8976 4.4919 7.0303 Frc consts -- 0.1156 0.1447 0.3007 IR Inten -- 2.2560 0.0253 3.6751 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.16 -0.00 -0.00 0.00 -0.11 -0.32 0.07 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.04 -0.12 -0.07 -0.00 3 6 -0.10 -0.04 0.00 0.00 0.00 -0.01 -0.05 -0.06 -0.00 4 6 -0.13 0.02 -0.00 0.00 -0.00 -0.33 -0.03 -0.04 -0.00 5 6 -0.11 0.10 -0.00 0.00 -0.00 -0.23 -0.01 0.00 0.00 6 6 -0.05 0.13 -0.00 0.00 -0.00 0.04 -0.10 -0.05 0.00 7 6 0.02 0.09 0.00 0.00 -0.00 0.10 -0.12 -0.06 -0.00 8 1 0.08 0.12 0.00 -0.00 -0.00 0.22 -0.10 -0.06 0.00 9 1 -0.04 0.19 0.00 0.00 -0.00 0.20 -0.11 -0.12 0.00 10 35 0.06 -0.02 0.00 -0.00 0.00 0.03 0.10 0.13 -0.00 11 1 -0.19 -0.00 -0.00 0.00 -0.00 -0.44 -0.06 -0.05 -0.00 12 7 -0.12 -0.08 0.00 0.00 0.00 0.31 -0.05 -0.17 0.00 13 6 -0.06 -0.04 0.00 0.00 0.00 0.10 0.02 -0.17 0.00 14 6 -0.09 0.20 -0.00 0.00 -0.00 -0.08 0.00 0.02 -0.00 15 1 -0.00 0.28 -0.00 -0.13 -0.10 -0.08 0.07 0.07 -0.00 16 1 -0.00 0.28 0.00 0.13 0.10 -0.08 0.07 0.07 0.00 17 1 -0.28 0.25 -0.00 0.00 -0.00 -0.24 -0.13 0.05 -0.00 18 8 0.05 -0.08 0.00 -0.00 0.00 -0.00 0.19 -0.24 -0.00 19 1 -0.13 -0.08 0.00 0.00 0.00 0.38 -0.02 -0.19 0.00 20 1 0.36 -0.06 0.00 -0.00 0.00 -0.05 -0.50 -0.04 -0.00 21 1 0.19 -0.27 -0.00 -0.16 -0.04 -0.23 -0.32 0.20 0.00 22 1 0.19 -0.27 0.00 0.16 0.04 -0.23 -0.32 0.20 -0.00 10 11 12 A' A" A' Frequencies -- 298.3306 315.1138 356.0774 Red. masses -- 7.2661 3.9263 3.9216 Frc consts -- 0.3810 0.2297 0.2930 IR Inten -- 1.1995 0.4702 1.1329 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.29 -0.00 -0.00 0.00 -0.09 -0.02 -0.17 0.00 2 6 -0.07 -0.17 0.00 -0.00 0.00 0.30 -0.10 -0.07 -0.00 3 6 -0.02 -0.12 0.00 0.00 0.00 0.14 -0.04 -0.05 -0.00 4 6 0.09 -0.18 0.00 0.00 0.00 0.03 -0.12 0.02 -0.00 5 6 0.11 -0.14 -0.00 0.00 0.00 -0.17 -0.13 0.09 -0.00 6 6 0.03 -0.19 -0.00 -0.00 0.00 -0.23 -0.16 0.08 0.00 7 6 -0.05 -0.15 0.00 -0.00 0.00 0.18 -0.10 0.03 0.00 8 1 -0.07 -0.16 0.00 -0.00 -0.00 0.21 -0.01 0.06 0.00 9 1 0.02 -0.30 -0.00 -0.00 -0.00 -0.47 -0.16 0.09 0.00 10 35 0.07 0.12 0.00 -0.00 0.00 0.02 0.02 0.01 0.00 11 1 0.09 -0.18 0.00 0.00 0.00 0.01 -0.21 -0.02 0.00 12 7 -0.04 0.10 -0.00 0.00 -0.00 -0.15 0.04 0.06 0.00 13 6 -0.09 0.12 -0.00 0.00 -0.00 -0.05 0.13 0.09 0.00 14 6 -0.11 0.07 0.00 0.00 -0.00 0.02 0.19 -0.19 -0.00 15 1 -0.11 0.07 -0.00 0.07 0.04 0.03 0.05 -0.32 0.00 16 1 -0.11 0.07 0.00 -0.07 -0.04 0.03 0.05 -0.32 -0.00 17 1 -0.10 0.07 0.00 0.00 -0.00 0.09 0.48 -0.27 -0.00 18 8 -0.22 0.18 0.00 0.00 -0.00 0.01 0.10 0.11 0.00 19 1 -0.10 0.14 -0.00 0.00 -0.00 -0.05 -0.04 0.11 0.00 20 1 0.16 -0.21 -0.00 -0.00 0.00 -0.40 0.09 -0.10 -0.00 21 1 0.03 -0.37 -0.00 -0.09 -0.33 -0.17 -0.02 -0.24 -0.00 22 1 0.03 -0.37 0.00 0.09 0.33 -0.17 -0.02 -0.24 0.00 13 14 15 A' A" A" Frequencies -- 449.9895 456.3635 504.5965 Red. masses -- 3.5159 2.9739 1.2341 Frc consts -- 0.4195 0.3649 0.1851 IR Inten -- 1.8945 7.0755 44.1957 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.04 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 6 0.13 -0.16 0.00 0.00 -0.00 -0.20 -0.00 -0.00 0.00 3 6 0.05 -0.17 0.00 0.00 -0.00 -0.16 0.00 -0.00 -0.02 4 6 -0.10 -0.07 -0.00 -0.00 -0.00 0.17 -0.00 0.00 0.00 5 6 -0.09 0.08 0.00 -0.00 0.00 -0.16 -0.00 0.00 0.03 6 6 0.02 0.13 0.00 0.00 0.00 -0.09 -0.00 0.00 -0.00 7 6 0.18 -0.02 -0.00 0.00 -0.00 0.22 0.00 -0.00 -0.01 8 1 0.34 0.03 -0.00 0.00 0.00 0.65 0.00 0.00 -0.03 9 1 0.04 0.29 0.00 0.00 0.00 -0.03 -0.00 0.00 -0.03 10 35 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 11 1 -0.27 -0.13 -0.00 -0.00 -0.00 0.56 -0.00 -0.00 0.00 12 7 0.05 -0.03 -0.00 0.00 -0.00 0.04 0.00 -0.00 -0.10 13 6 0.04 0.01 -0.00 0.00 0.00 0.02 0.00 -0.00 0.08 14 6 0.05 0.07 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 15 1 0.10 0.12 -0.00 -0.04 -0.01 -0.02 -0.14 -0.03 -0.06 16 1 0.10 0.12 0.00 0.04 0.01 -0.02 0.14 0.03 -0.06 17 1 -0.07 0.10 0.00 -0.00 0.00 -0.04 -0.00 0.00 -0.13 18 8 -0.15 0.09 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 19 1 -0.05 0.03 -0.00 -0.00 0.00 0.08 0.00 -0.00 0.95 20 1 -0.46 -0.16 -0.00 -0.00 -0.00 0.06 -0.00 -0.00 0.04 21 1 -0.15 0.27 -0.00 0.10 0.12 0.08 -0.01 -0.01 -0.00 22 1 -0.15 0.27 0.00 -0.10 -0.12 0.08 0.01 0.01 -0.00 16 17 18 A' A" A' Frequencies -- 547.7596 583.8376 617.0638 Red. masses -- 3.8149 4.0397 5.5191 Frc consts -- 0.6744 0.8113 1.2382 IR Inten -- 18.8341 9.3769 6.0549 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.09 -0.00 -0.00 -0.00 -0.00 0.23 0.25 -0.00 2 6 0.07 -0.00 0.00 -0.00 0.00 0.10 0.08 0.10 0.00 3 6 -0.14 -0.08 -0.00 0.00 0.00 -0.28 -0.09 -0.02 -0.00 4 6 -0.06 -0.14 -0.00 0.00 -0.00 -0.08 -0.18 -0.00 -0.00 5 6 -0.02 -0.06 0.00 0.00 0.00 0.33 -0.19 -0.17 0.00 6 6 0.13 0.01 -0.00 0.00 0.00 -0.17 -0.11 -0.18 -0.00 7 6 0.12 0.02 0.00 -0.00 0.00 0.10 -0.01 -0.21 0.00 8 1 0.09 0.01 0.00 -0.00 0.00 0.07 -0.17 -0.27 -0.00 9 1 0.15 0.07 -0.00 0.00 -0.00 -0.63 -0.09 -0.06 -0.00 10 35 0.01 0.01 -0.00 -0.00 -0.00 -0.01 0.03 0.03 -0.00 11 1 -0.01 -0.13 -0.00 0.00 -0.00 -0.12 -0.13 0.02 -0.00 12 7 -0.19 0.03 -0.00 0.00 0.00 0.07 -0.06 -0.09 0.00 13 6 -0.08 0.16 0.00 0.00 -0.00 0.16 0.06 -0.02 -0.00 14 6 -0.13 -0.10 0.00 0.00 0.00 0.00 0.19 0.01 -0.00 15 1 -0.34 -0.30 0.01 -0.23 -0.04 -0.08 0.22 0.05 -0.00 16 1 -0.34 -0.30 -0.01 0.23 0.04 -0.08 0.22 0.05 0.00 17 1 0.28 -0.21 -0.00 -0.00 0.00 -0.14 0.13 0.03 0.00 18 8 0.20 0.04 -0.00 -0.00 -0.00 -0.06 -0.10 0.06 0.00 19 1 -0.27 0.09 0.00 0.00 0.00 -0.35 -0.13 -0.05 0.00 20 1 -0.13 -0.00 0.00 0.00 0.00 -0.10 0.24 0.26 -0.00 21 1 0.02 0.20 -0.00 -0.07 -0.11 -0.06 0.23 0.23 0.00 22 1 0.02 0.20 0.00 0.07 0.11 -0.06 0.23 0.23 -0.00 19 20 21 A" A' A" Frequencies -- 631.1155 668.0686 727.2097 Red. masses -- 2.5796 5.9325 3.4978 Frc consts -- 0.6054 1.5600 1.0898 IR Inten -- 0.0106 3.4250 0.1392 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.03 0.00 -0.00 -0.00 -0.04 2 6 0.00 0.00 0.00 -0.13 0.10 -0.00 -0.00 -0.00 -0.24 3 6 0.00 -0.00 0.08 -0.18 -0.06 0.00 0.00 -0.00 0.31 4 6 -0.00 -0.00 0.04 0.05 -0.24 0.00 0.00 -0.00 -0.11 5 6 -0.00 -0.00 -0.11 0.13 -0.02 -0.00 -0.00 0.00 0.14 6 6 -0.00 -0.00 0.05 0.21 0.06 0.00 0.00 0.00 -0.13 7 6 -0.00 -0.00 -0.04 -0.09 0.32 0.00 0.00 0.00 0.14 8 1 -0.00 -0.00 -0.04 -0.19 0.28 -0.00 0.00 0.00 0.31 9 1 -0.00 -0.00 0.20 0.17 -0.15 0.00 0.00 0.00 -0.30 10 35 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 11 1 -0.00 -0.00 0.00 0.12 -0.21 -0.00 -0.00 -0.00 -0.60 12 7 0.00 -0.00 -0.10 -0.13 -0.11 0.00 0.00 0.00 -0.04 13 6 0.00 -0.00 0.29 0.06 -0.06 -0.00 0.00 -0.00 0.02 14 6 0.00 -0.00 0.03 0.28 0.01 -0.00 -0.00 -0.00 0.00 15 1 -0.43 -0.06 -0.15 0.35 0.08 -0.01 -0.01 0.00 -0.01 16 1 0.43 0.06 -0.15 0.35 0.08 0.01 0.01 -0.00 -0.01 17 1 0.00 0.00 -0.23 0.16 0.05 0.00 -0.00 0.00 -0.00 18 8 -0.00 0.00 -0.12 -0.14 0.02 0.00 0.00 0.00 -0.01 19 1 -0.00 -0.00 -0.58 -0.20 -0.07 -0.00 0.00 0.00 -0.05 20 1 0.00 0.00 -0.01 0.05 0.08 0.00 -0.00 0.00 0.13 21 1 0.02 0.02 0.01 -0.02 -0.02 0.00 0.19 0.25 0.10 22 1 -0.02 -0.02 0.01 -0.02 -0.02 -0.00 -0.19 -0.25 0.10 22 23 24 A' A" A' Frequencies -- 797.1598 815.9922 890.6047 Red. masses -- 4.8166 1.2982 5.0492 Frc consts -- 1.8034 0.5093 2.3596 IR Inten -- 4.9478 26.9031 39.6194 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.19 0.00 0.00 0.00 0.02 -0.07 -0.02 0.00 2 6 0.05 0.03 0.00 -0.00 -0.00 0.03 -0.05 0.07 0.00 3 6 -0.09 0.18 0.00 0.00 -0.00 0.01 -0.03 0.02 0.00 4 6 -0.06 0.28 -0.00 -0.00 -0.00 -0.00 -0.19 -0.08 -0.00 5 6 -0.05 -0.09 0.00 -0.00 -0.00 0.06 -0.24 -0.22 -0.00 6 6 0.21 -0.05 -0.00 -0.00 0.00 -0.11 0.21 -0.03 0.00 7 6 0.17 -0.10 -0.00 -0.00 0.00 -0.09 0.01 0.12 0.00 8 1 0.10 -0.14 0.00 -0.00 0.00 0.65 -0.19 0.04 -0.00 9 1 0.25 0.18 0.00 -0.00 -0.00 0.72 0.25 0.19 0.00 10 35 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 11 1 0.21 0.39 -0.00 -0.00 -0.00 -0.03 -0.20 -0.09 0.00 12 7 -0.16 -0.05 -0.00 0.00 0.00 -0.00 0.23 0.20 -0.00 13 6 -0.04 0.00 0.00 0.00 -0.00 -0.00 0.05 -0.06 0.00 14 6 0.15 0.01 0.00 -0.00 -0.00 -0.00 -0.08 -0.06 0.00 15 1 0.12 -0.02 0.00 0.00 0.00 0.00 0.10 0.14 -0.02 16 1 0.12 -0.02 -0.00 -0.00 -0.00 0.00 0.10 0.14 0.02 17 1 0.24 -0.01 0.00 -0.00 0.00 0.00 -0.46 0.05 0.00 18 8 -0.03 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.07 -0.00 19 1 -0.12 -0.08 -0.00 0.00 0.00 0.01 0.27 0.18 0.00 20 1 -0.15 -0.20 -0.00 0.00 0.00 -0.07 0.12 0.09 0.00 21 1 -0.16 -0.24 0.00 -0.07 -0.09 -0.04 -0.05 -0.18 0.01 22 1 -0.16 -0.24 -0.00 0.07 0.09 -0.04 -0.05 -0.18 -0.01 25 26 27 A" A" A' Frequencies -- 930.2199 952.4403 962.1872 Red. masses -- 1.3874 1.3391 5.3289 Frc consts -- 0.7073 0.7157 2.9068 IR Inten -- 14.7460 0.8883 0.6274 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.08 -0.02 0.00 2 6 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.03 -0.06 -0.00 3 6 0.00 -0.00 0.07 0.00 -0.00 0.03 -0.07 0.05 0.00 4 6 0.00 0.00 -0.16 -0.00 0.00 -0.04 0.04 -0.11 -0.00 5 6 0.00 0.00 0.05 -0.00 -0.00 -0.01 0.04 0.05 0.00 6 6 -0.00 0.00 -0.03 0.00 -0.00 0.11 -0.09 0.05 0.00 7 6 -0.00 -0.00 0.03 -0.00 0.00 -0.12 0.04 -0.09 -0.00 8 1 -0.00 -0.00 -0.17 -0.00 -0.00 0.70 0.17 -0.04 0.00 9 1 -0.00 -0.00 0.14 0.00 -0.00 -0.64 -0.08 0.10 -0.00 10 35 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 1 0.00 0.00 0.96 -0.00 0.00 0.20 -0.00 -0.13 0.00 12 7 -0.00 -0.00 -0.02 0.00 -0.00 -0.01 -0.08 0.37 -0.00 13 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.22 -0.04 0.00 14 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.21 -0.01 -0.00 15 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.33 0.10 -0.01 16 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.33 0.10 0.01 17 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.12 0.03 0.00 18 8 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.01 -0.23 -0.00 19 1 0.00 -0.00 -0.03 0.00 -0.00 -0.01 -0.03 0.35 -0.00 20 1 0.00 0.00 0.01 0.00 0.00 -0.06 -0.23 -0.21 -0.00 21 1 0.01 0.01 0.01 -0.07 -0.08 -0.04 0.03 0.23 -0.03 22 1 -0.01 -0.01 0.01 0.07 0.08 -0.04 0.03 0.23 0.03 28 29 30 A' A' A" Frequencies -- 1009.5743 1018.5290 1051.5851 Red. masses -- 1.5252 1.6831 1.6965 Frc consts -- 0.9159 1.0287 1.1053 IR Inten -- 14.7889 37.0379 5.4854 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.09 0.00 0.02 -0.02 -0.00 0.00 -0.00 0.00 2 6 -0.03 0.04 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 3 6 0.01 -0.02 0.00 0.05 -0.00 -0.00 -0.00 -0.00 -0.01 4 6 0.02 -0.07 0.00 -0.02 -0.00 0.00 -0.00 0.00 0.00 5 6 0.01 0.05 -0.00 -0.05 -0.06 -0.00 0.00 0.00 -0.00 6 6 -0.00 0.03 0.00 0.02 -0.01 -0.00 0.00 -0.00 -0.00 7 6 0.07 -0.09 -0.00 -0.04 0.06 0.00 -0.00 0.00 0.00 8 1 0.12 -0.07 0.00 -0.07 0.05 -0.00 -0.00 -0.00 -0.01 9 1 0.02 0.18 -0.00 0.01 -0.03 0.00 0.00 -0.00 0.00 10 35 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 11 1 -0.08 -0.11 0.00 -0.05 -0.01 -0.00 -0.00 0.00 -0.01 12 7 -0.00 0.01 -0.00 0.07 -0.02 -0.00 -0.00 0.00 -0.02 13 6 -0.04 0.00 0.00 -0.08 0.01 0.00 0.00 -0.00 0.18 14 6 0.02 0.04 -0.00 0.03 0.16 -0.00 -0.00 -0.00 -0.17 15 1 -0.05 -0.05 0.02 -0.27 -0.24 0.07 0.61 -0.04 0.17 16 1 -0.05 -0.05 -0.02 -0.27 -0.24 -0.07 -0.61 0.04 0.17 17 1 0.20 -0.01 0.00 0.75 -0.05 0.00 -0.00 0.00 0.37 18 8 -0.01 -0.02 -0.00 -0.03 -0.06 -0.00 0.00 0.00 -0.03 19 1 0.05 -0.02 0.00 0.22 -0.11 0.00 -0.00 0.00 0.01 20 1 0.50 0.46 -0.00 -0.10 -0.09 0.00 -0.00 -0.00 -0.01 21 1 -0.02 -0.42 0.05 0.00 0.08 -0.01 -0.01 -0.01 -0.00 22 1 -0.02 -0.42 -0.05 0.00 0.08 0.01 0.01 0.01 -0.00 31 32 33 A" A' A' Frequencies -- 1061.8767 1100.7142 1152.1910 Red. masses -- 1.5062 2.1958 1.8084 Frc consts -- 1.0006 1.5675 1.4145 IR Inten -- 1.3690 4.7252 6.4254 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.15 -0.02 -0.03 -0.00 0.02 -0.06 0.00 2 6 0.00 -0.00 -0.14 0.04 0.04 0.00 0.00 0.10 -0.00 3 6 0.00 -0.00 0.03 -0.03 0.06 -0.00 -0.06 0.08 -0.00 4 6 0.00 -0.00 0.00 0.12 -0.09 -0.00 0.01 -0.11 0.00 5 6 -0.00 -0.00 -0.00 -0.10 -0.17 -0.00 0.03 0.07 0.00 6 6 -0.00 0.00 -0.00 -0.16 0.07 0.00 0.02 0.07 -0.00 7 6 0.00 0.00 0.04 0.05 0.05 -0.00 -0.03 -0.13 0.00 8 1 0.00 0.00 -0.20 0.39 0.19 0.00 -0.53 -0.33 -0.00 9 1 -0.00 0.00 0.01 -0.13 0.37 -0.00 0.11 0.61 0.00 10 35 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 11 1 0.00 0.00 -0.04 0.72 0.12 0.00 -0.03 -0.13 -0.00 12 7 -0.00 -0.00 -0.00 0.01 -0.04 -0.00 0.04 -0.03 0.00 13 6 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.05 -0.02 0.00 14 6 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.02 0.02 -0.00 15 1 -0.01 0.00 -0.00 0.00 0.01 -0.00 -0.06 -0.03 0.01 16 1 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.06 -0.03 -0.01 17 1 0.00 0.00 -0.01 -0.03 0.00 0.00 0.03 -0.00 0.00 18 8 -0.00 0.00 0.00 -0.00 0.02 -0.00 -0.01 0.02 -0.00 19 1 -0.00 0.00 -0.01 0.07 -0.08 -0.00 0.14 -0.09 0.00 20 1 -0.00 0.00 -0.31 -0.04 -0.03 0.00 -0.21 -0.20 -0.00 21 1 -0.43 -0.44 -0.18 -0.03 -0.03 -0.00 -0.03 0.08 -0.03 22 1 0.43 0.44 -0.18 -0.03 -0.03 0.00 -0.03 0.08 0.03 34 35 36 A' A' A' Frequencies -- 1203.1242 1233.2624 1268.3368 Red. masses -- 2.1926 2.9066 2.6438 Frc consts -- 1.8699 2.6046 2.5058 IR Inten -- 7.1940 61.0059 108.9452 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.00 0.04 0.03 -0.00 0.03 0.06 0.00 2 6 -0.12 -0.18 0.00 -0.10 -0.07 0.00 -0.05 -0.15 -0.00 3 6 0.08 -0.08 -0.00 -0.19 -0.02 -0.00 -0.16 0.11 0.00 4 6 0.06 0.09 -0.00 -0.02 0.04 0.00 -0.11 -0.03 0.00 5 6 -0.04 -0.05 -0.00 0.03 0.07 -0.00 0.08 0.03 0.00 6 6 0.08 0.06 0.00 0.03 -0.00 0.00 0.06 0.07 -0.00 7 6 -0.09 -0.01 0.00 0.04 -0.06 -0.00 -0.05 -0.08 0.00 8 1 -0.29 -0.09 0.00 0.31 0.04 -0.00 0.39 0.08 -0.00 9 1 0.19 0.73 -0.00 0.03 -0.09 -0.00 0.03 -0.21 0.00 10 35 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 11 1 0.29 0.18 0.00 0.45 0.22 -0.00 0.27 0.12 -0.00 12 7 -0.03 0.00 -0.00 0.04 0.08 -0.00 0.12 -0.07 0.00 13 6 -0.04 0.02 0.00 0.25 -0.11 -0.00 -0.12 0.07 0.00 14 6 0.02 -0.01 -0.00 -0.06 0.09 0.00 0.01 -0.04 -0.00 15 1 0.05 0.03 -0.01 -0.27 -0.23 0.08 0.11 0.14 -0.04 16 1 0.05 0.03 0.01 -0.27 -0.23 -0.08 0.11 0.14 0.04 17 1 -0.02 0.00 0.00 0.11 0.01 0.00 -0.02 -0.01 0.00 18 8 0.00 -0.01 0.00 -0.06 -0.05 0.00 0.03 0.04 -0.00 19 1 -0.16 0.07 0.00 -0.30 0.31 0.00 0.59 -0.37 0.00 20 1 0.16 0.15 0.00 0.04 0.04 -0.00 0.05 0.07 -0.00 21 1 0.08 0.09 0.02 0.02 0.08 -0.01 0.04 0.02 0.01 22 1 0.08 0.09 -0.02 0.02 0.08 0.01 0.04 0.02 -0.01 37 38 39 A' A' A' Frequencies -- 1296.9013 1325.5419 1401.2967 Red. masses -- 1.7145 3.2739 1.2343 Frc consts -- 1.6990 3.3892 1.4280 IR Inten -- 50.1868 33.7598 29.9573 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.00 -0.08 0.03 0.00 -0.00 0.00 -0.00 2 6 0.04 0.04 -0.00 0.27 -0.13 -0.00 0.01 -0.00 0.00 3 6 -0.05 -0.13 -0.00 0.05 0.09 0.00 -0.00 -0.00 -0.00 4 6 0.02 0.01 0.00 -0.15 -0.04 -0.00 -0.00 0.00 0.00 5 6 -0.09 0.12 0.00 0.10 -0.10 0.00 0.01 -0.01 -0.00 6 6 0.00 -0.03 -0.00 -0.02 0.17 -0.00 -0.00 0.00 0.00 7 6 0.06 0.02 0.00 -0.12 0.02 0.00 -0.00 0.00 0.00 8 1 -0.54 -0.21 -0.00 -0.54 -0.14 -0.00 -0.01 0.00 -0.00 9 1 -0.04 -0.32 0.00 -0.11 -0.31 0.00 -0.00 0.02 -0.00 10 35 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 11 1 0.64 0.24 -0.00 0.33 0.14 0.00 -0.00 0.01 -0.00 12 7 0.06 -0.00 -0.00 -0.05 0.04 0.00 -0.01 0.01 -0.00 13 6 -0.07 0.05 0.00 0.07 -0.03 -0.00 0.02 -0.01 0.00 14 6 0.01 -0.01 -0.00 -0.00 0.02 0.00 -0.14 0.01 -0.00 15 1 0.06 0.06 -0.01 -0.07 -0.07 0.02 0.54 -0.00 0.31 16 1 0.06 0.06 0.01 -0.07 -0.07 -0.02 0.54 -0.00 -0.31 17 1 0.02 -0.01 0.00 -0.04 0.02 -0.00 0.43 -0.15 0.00 18 8 0.01 -0.02 -0.00 -0.02 -0.02 0.00 0.00 0.01 -0.00 19 1 0.04 0.01 0.00 -0.21 0.14 0.00 -0.02 0.01 0.00 20 1 -0.04 -0.02 0.00 0.14 0.14 -0.00 -0.01 -0.00 0.00 21 1 -0.02 -0.07 -0.00 0.08 -0.21 0.10 0.00 -0.01 0.00 22 1 -0.02 -0.07 0.00 0.08 -0.21 -0.10 0.00 -0.01 -0.00 40 41 42 A' A' A" Frequencies -- 1415.9531 1434.0328 1471.0819 Red. masses -- 1.3043 3.2765 1.0441 Frc consts -- 1.5407 3.9699 1.3313 IR Inten -- 3.1481 131.2565 7.1903 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.11 -0.00 0.09 0.03 -0.00 -0.00 0.00 -0.00 2 6 -0.02 0.03 0.00 -0.12 -0.01 0.00 -0.00 -0.00 -0.00 3 6 0.04 0.02 0.00 0.21 0.12 0.00 0.00 0.00 0.00 4 6 -0.01 -0.03 -0.00 0.03 -0.12 -0.00 0.00 -0.00 -0.00 5 6 -0.04 0.02 0.00 -0.20 0.06 0.00 -0.00 0.00 0.00 6 6 0.02 0.02 0.00 0.12 0.13 0.00 0.00 0.00 0.00 7 6 -0.00 -0.03 -0.00 -0.02 -0.11 -0.00 0.00 -0.00 -0.00 8 1 0.04 -0.02 0.00 0.11 -0.07 0.00 -0.00 -0.00 0.00 9 1 0.00 -0.13 -0.00 0.01 -0.67 -0.00 -0.00 -0.00 0.00 10 35 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 11 1 0.08 -0.00 0.00 0.26 -0.05 0.00 -0.00 -0.00 -0.00 12 7 -0.01 -0.01 0.00 -0.12 0.01 0.00 -0.00 0.00 0.00 13 6 -0.00 0.00 0.00 0.04 -0.04 0.00 0.00 -0.00 -0.03 14 6 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.05 15 1 0.02 -0.00 0.01 0.02 -0.08 0.06 -0.29 -0.40 0.05 16 1 0.02 -0.00 -0.01 0.02 -0.08 -0.06 0.29 0.40 0.05 17 1 0.01 -0.00 -0.00 -0.04 0.01 -0.00 -0.00 0.00 0.71 18 8 0.00 0.00 -0.00 0.00 0.02 0.00 0.00 0.00 0.00 19 1 -0.02 0.00 -0.00 0.02 -0.08 -0.00 0.00 -0.00 0.02 20 1 0.47 0.24 -0.00 -0.17 -0.12 0.00 -0.00 -0.00 0.03 21 1 0.23 0.48 0.22 -0.21 -0.09 -0.20 0.00 -0.02 0.00 22 1 0.23 0.48 -0.22 -0.21 -0.09 0.20 -0.00 0.02 0.00 43 44 45 A' A' A" Frequencies -- 1480.7397 1490.1486 1493.1765 Red. masses -- 1.5503 1.1058 1.0421 Frc consts -- 2.0027 1.4467 1.3689 IR Inten -- 98.3150 11.5968 7.6146 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.05 2 6 -0.02 -0.09 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.02 3 6 -0.05 0.04 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 4 6 0.10 0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 5 6 -0.06 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 6 6 -0.02 -0.01 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 7 6 0.07 0.04 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 8 1 -0.26 -0.09 0.00 -0.02 -0.01 0.00 0.00 0.00 0.01 9 1 -0.04 -0.10 -0.00 -0.01 -0.04 -0.00 0.00 0.00 -0.00 10 35 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 1 -0.21 -0.10 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.00 12 7 -0.06 0.04 -0.00 -0.02 0.01 0.00 0.00 -0.00 0.00 13 6 0.04 -0.05 0.00 0.05 -0.02 0.00 -0.00 0.00 0.00 14 6 0.00 0.01 0.00 -0.04 -0.05 -0.00 0.00 0.00 0.00 15 1 -0.01 -0.10 0.06 -0.11 0.48 -0.32 0.01 0.02 -0.00 16 1 -0.01 -0.10 -0.06 -0.11 0.48 0.32 -0.01 -0.02 -0.00 17 1 -0.09 0.04 -0.00 0.49 -0.18 0.00 -0.00 0.00 -0.03 18 8 0.00 0.03 -0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 19 1 0.41 -0.26 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.03 20 1 -0.20 -0.08 0.00 -0.04 -0.02 0.00 0.00 0.00 0.71 21 1 0.39 -0.10 0.29 0.06 -0.02 0.04 0.13 -0.48 0.05 22 1 0.39 -0.10 -0.29 0.06 -0.02 -0.04 -0.13 0.48 0.05 46 47 48 A' A' A' Frequencies -- 1511.4903 1548.6335 1612.3196 Red. masses -- 1.3881 2.1141 4.8906 Frc consts -- 1.8685 2.9872 7.4905 IR Inten -- 21.4146 323.6217 140.9620 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.00 0.00 -0.01 0.00 -0.02 0.02 -0.00 2 6 0.00 0.08 -0.00 0.06 -0.02 0.00 0.19 -0.19 0.00 3 6 0.07 -0.03 0.00 0.07 -0.02 -0.00 -0.08 0.26 0.00 4 6 -0.06 -0.03 0.00 -0.11 -0.04 -0.00 0.15 -0.09 -0.00 5 6 0.00 0.05 0.00 0.03 0.10 0.00 -0.20 0.20 0.00 6 6 0.04 -0.04 -0.00 -0.01 -0.17 -0.00 0.06 -0.23 0.00 7 6 -0.09 -0.04 0.00 -0.03 0.06 -0.00 -0.12 0.08 -0.00 8 1 0.33 0.13 -0.00 0.08 0.12 -0.00 0.08 0.17 0.00 9 1 0.08 0.14 0.00 0.08 0.35 0.00 0.15 0.25 -0.00 10 35 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 1 0.22 0.08 -0.00 0.33 0.13 0.00 -0.13 -0.22 0.00 12 7 0.01 -0.01 0.00 -0.12 0.08 0.00 0.07 -0.08 -0.00 13 6 -0.02 0.02 -0.00 0.06 -0.08 -0.00 -0.01 0.07 0.00 14 6 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 15 1 0.01 -0.01 0.01 -0.04 0.00 -0.02 0.03 0.02 0.00 16 1 0.01 -0.01 -0.01 -0.04 0.00 0.02 0.03 0.02 -0.00 17 1 -0.02 0.01 0.00 0.02 -0.00 0.00 0.01 -0.01 0.00 18 8 -0.00 -0.01 0.00 0.00 0.03 0.00 -0.01 -0.03 -0.00 19 1 -0.16 0.09 0.00 0.61 -0.37 -0.00 -0.55 0.31 -0.00 20 1 -0.38 -0.22 0.00 0.14 0.08 -0.00 0.15 0.12 -0.00 21 1 0.39 -0.18 0.28 -0.16 0.06 -0.11 -0.10 -0.05 -0.06 22 1 0.39 -0.18 -0.28 -0.16 0.06 0.11 -0.10 -0.05 0.06 49 50 51 A' A' A' Frequencies -- 1635.6211 1749.2494 3002.4014 Red. masses -- 4.9545 7.7488 1.0417 Frc consts -- 7.8093 13.9698 5.5324 IR Inten -- 27.7030 206.9149 33.0440 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.00 -0.00 0.00 0.05 0.02 0.00 2 6 -0.23 -0.10 -0.00 -0.03 0.00 -0.00 0.00 0.00 -0.00 3 6 0.15 0.21 0.00 0.05 0.00 0.00 0.00 -0.00 0.00 4 6 -0.23 -0.11 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 5 6 0.12 0.02 0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 6 6 -0.12 -0.13 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 7 6 0.30 0.13 -0.00 0.02 0.00 0.00 -0.00 -0.00 -0.00 8 1 -0.43 -0.16 0.00 -0.03 -0.02 0.00 -0.00 0.01 0.00 9 1 -0.09 0.14 0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 10 35 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 11 1 0.26 0.06 0.00 -0.10 -0.04 -0.00 0.00 0.00 0.00 12 7 0.05 -0.08 0.00 -0.09 -0.02 0.00 -0.00 0.00 0.00 13 6 -0.04 0.03 -0.00 0.29 0.56 0.00 -0.00 -0.00 0.00 14 6 0.01 -0.00 -0.00 -0.03 -0.04 -0.00 -0.00 -0.00 0.00 15 1 0.02 0.01 -0.00 0.08 -0.02 0.05 0.00 -0.00 -0.00 16 1 0.02 0.01 0.00 0.08 -0.02 -0.05 0.00 -0.00 0.00 17 1 0.01 -0.01 0.00 -0.22 0.03 0.00 0.00 0.00 0.00 18 8 0.01 -0.00 0.00 -0.16 -0.35 -0.00 0.00 0.00 -0.00 19 1 -0.47 0.25 -0.00 0.48 -0.36 -0.00 -0.01 -0.00 -0.00 20 1 -0.11 -0.06 -0.00 -0.00 -0.01 -0.00 0.16 -0.23 -0.00 21 1 0.12 -0.00 0.07 0.00 0.01 0.00 -0.39 -0.00 0.56 22 1 0.12 -0.00 -0.07 0.00 0.01 -0.00 -0.39 -0.00 -0.56 52 53 54 A" A' A' Frequencies -- 3041.5210 3041.7806 3107.2223 Red. masses -- 1.1004 1.0353 1.0947 Frc consts -- 5.9975 5.6437 6.2269 IR Inten -- 16.7147 9.0644 12.6153 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.09 -0.00 -0.00 0.00 0.06 -0.07 0.00 2 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 4 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 5 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 6 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 7 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.05 -0.00 9 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 10 35 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 11 1 -0.00 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 -0.00 -0.00 0.00 -0.05 -0.01 0.00 0.00 -0.00 0.00 15 1 0.00 -0.00 -0.00 0.19 -0.24 -0.43 -0.00 0.00 0.01 16 1 -0.00 0.00 -0.00 0.19 -0.24 0.43 -0.00 0.00 -0.01 17 1 0.00 0.00 -0.00 0.17 0.64 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 -0.00 0.00 0.00 20 1 -0.00 0.00 -0.02 -0.00 0.00 0.00 -0.51 0.81 0.00 21 1 -0.42 -0.00 0.56 0.00 0.00 -0.00 -0.10 -0.01 0.15 22 1 0.42 0.00 0.56 0.00 0.00 0.00 -0.10 -0.01 -0.15 55 56 57 A' A" A' Frequencies -- 3112.6177 3114.1844 3164.6523 Red. masses -- 1.1030 1.1007 1.0892 Frc consts -- 6.2963 6.2894 6.4270 IR Inten -- 14.0832 2.8294 12.2991 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 5 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 7 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 -0.08 0.00 8 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.35 0.91 0.00 9 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.18 -0.03 -0.00 10 35 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 11 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 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 0.01 -0.09 -0.00 -0.00 0.00 -0.09 -0.00 -0.00 0.00 15 1 -0.18 0.20 0.39 -0.27 0.33 0.56 0.00 -0.00 -0.00 16 1 -0.18 0.20 -0.39 0.27 -0.33 0.56 0.00 -0.00 0.00 17 1 0.20 0.71 -0.00 -0.00 -0.00 -0.02 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 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 20 1 0.01 -0.02 0.00 -0.00 0.00 0.00 -0.02 0.04 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 58 59 60 A' A' A' Frequencies -- 3205.0157 3249.8110 3645.0636 Red. masses -- 1.0932 1.0916 1.0761 Frc consts -- 6.6164 6.7923 8.4235 IR Inten -- 0.9700 17.5939 30.1591 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 0.03 -0.08 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 -0.09 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 7 6 -0.00 0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 8 1 0.06 -0.17 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 0.97 -0.15 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 10 35 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 11 1 0.00 -0.00 0.00 -0.35 0.93 0.00 0.00 -0.00 0.00 12 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 -0.06 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 0.53 0.84 -0.00 20 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 21 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 22 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 35 and mass 78.91834 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 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 -- 1777.941138 4767.828852 6523.367477 X 0.950431 -0.310936 0.000000 Y 0.310936 0.950431 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) 0.04872 0.01817 0.01328 Rotational constants (GHZ): 1.01507 0.37852 0.27666 Zero-point vibrational energy 451225.7 (Joules/Mol) 107.84554 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 47.62 56.13 124.60 148.38 152.23 (Kelvin) 273.36 322.82 336.45 387.64 429.23 453.38 512.32 647.43 656.61 726.00 788.10 840.01 887.82 908.03 961.20 1046.29 1146.94 1174.03 1281.38 1338.38 1370.35 1384.37 1452.55 1465.44 1513.00 1527.80 1583.68 1657.75 1731.03 1774.39 1824.85 1865.95 1907.16 2016.15 2037.24 2063.25 2116.56 2130.45 2143.99 2148.35 2174.70 2228.14 2319.77 2353.29 2516.78 4319.79 4376.07 4376.44 4470.60 4478.36 4480.62 4553.23 4611.30 4675.75 5244.43 Zero-point correction= 0.171863 (Hartree/Particle) Thermal correction to Energy= 0.184153 Thermal correction to Enthalpy= 0.185097 Thermal correction to Gibbs Free Energy= 0.131035 Sum of electronic and zero-point Energies= -3053.096008 Sum of electronic and thermal Energies= -3053.083718 Sum of electronic and thermal Enthalpies= -3053.082774 Sum of electronic and thermal Free Energies= -3053.136836 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 115.558 44.330 113.782 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.162 Rotational 0.889 2.981 32.381 Vibrational 113.780 38.368 39.240 Vibration 1 0.594 1.983 5.635 Vibration 2 0.594 1.981 5.309 Vibration 3 0.601 1.959 3.735 Vibration 4 0.605 1.947 3.394 Vibration 5 0.605 1.945 3.344 Vibration 6 0.633 1.854 2.228 Vibration 7 0.649 1.804 1.924 Vibration 8 0.654 1.789 1.849 Vibration 9 0.674 1.729 1.600 Vibration 10 0.691 1.677 1.426 Vibration 11 0.702 1.645 1.335 Vibration 12 0.732 1.563 1.139 Vibration 13 0.809 1.361 0.796 Vibration 14 0.815 1.347 0.777 Vibration 15 0.860 1.240 0.647 Vibration 16 0.903 1.145 0.549 Vibration 17 0.941 1.066 0.478 Vibration 18 0.977 0.996 0.421 Q Log10(Q) Ln(Q) Total Bot 0.534686D-60 -60.271901 -138.781181 Total V=0 0.601771D+19 18.779431 43.241238 Vib (Bot) 0.149424D-74 -74.825579 -172.292262 Vib (Bot) 1 0.625494D+01 0.796223 1.833372 Vib (Bot) 2 0.530377D+01 0.724585 1.668418 Vib (Bot) 3 0.237560D+01 0.375773 0.865250 Vib (Bot) 4 0.198872D+01 0.298573 0.687489 Vib (Bot) 5 0.193744D+01 0.287227 0.661365 Vib (Bot) 6 0.105341D+01 0.022599 0.052037 Vib (Bot) 7 0.879968D+00 -0.055533 -0.127870 Vib (Bot) 8 0.840847D+00 -0.075283 -0.173346 Vib (Bot) 9 0.717528D+00 -0.144161 -0.331944 Vib (Bot) 10 0.638067D+00 -0.195134 -0.449313 Vib (Bot) 11 0.598286D+00 -0.223091 -0.513687 Vib (Bot) 12 0.516088D+00 -0.287276 -0.661478 Vib (Bot) 13 0.381094D+00 -0.418967 -0.964708 Vib (Bot) 14 0.373821D+00 -0.427336 -0.983978 Vib (Bot) 15 0.324380D+00 -0.488946 -1.125839 Vib (Bot) 16 0.287114D+00 -0.541945 -1.247875 Vib (Bot) 17 0.259997D+00 -0.585032 -1.347087 Vib (Bot) 18 0.237728D+00 -0.623920 -1.436628 Vib (V=0) 0.168172D+05 4.225753 9.730157 Vib (V=0) 1 0.677490D+01 0.830903 1.913224 Vib (V=0) 2 0.582729D+01 0.765467 1.762552 Vib (V=0) 3 0.292765D+01 0.466519 1.074199 Vib (V=0) 4 0.255061D+01 0.406644 0.936331 Vib (V=0) 5 0.250091D+01 0.398099 0.916656 Vib (V=0) 6 0.166605D+01 0.221689 0.510458 Vib (V=0) 7 0.151210D+01 0.179580 0.413498 Vib (V=0) 8 0.147828D+01 0.169755 0.390876 Vib (V=0) 9 0.137455D+01 0.138162 0.318130 Vib (V=0) 10 0.131063D+01 0.117482 0.270512 Vib (V=0) 11 0.127971D+01 0.107111 0.246633 Vib (V=0) 12 0.121857D+01 0.085851 0.197680 Vib (V=0) 13 0.112868D+01 0.052569 0.121045 Vib (V=0) 14 0.112429D+01 0.050880 0.117155 Vib (V=0) 15 0.109601D+01 0.039813 0.091672 Vib (V=0) 16 0.107657D+01 0.032043 0.073781 Vib (V=0) 17 0.106356D+01 0.026761 0.061620 Vib (V=0) 18 0.105364D+01 0.022691 0.052249 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.134424D+09 8.128477 18.716510 Rotational 0.266195D+07 6.425201 14.794571 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016408 -0.000000000 -0.000009932 2 6 0.000003743 -0.000000000 -0.000009398 3 6 0.000062655 0.000000000 -0.000068878 4 6 -0.000016462 0.000000000 0.000032478 5 6 0.000037164 -0.000000000 -0.000033966 6 6 -0.000029956 -0.000000000 -0.000001435 7 6 -0.000001541 0.000000000 0.000029353 8 1 0.000001642 0.000000000 -0.000006565 9 1 0.000002784 0.000000000 -0.000003328 10 35 0.000000522 -0.000000000 0.000023421 11 1 -0.000009458 -0.000000000 0.000005513 12 7 -0.000111185 0.000000000 0.000036673 13 6 0.000070802 0.000000000 -0.000055956 14 6 -0.000004656 -0.000000000 -0.000009652 15 1 -0.000001336 -0.000001736 0.000000982 16 1 -0.000001336 0.000001736 0.000000982 17 1 -0.000010515 0.000000000 0.000018889 18 8 -0.000005160 0.000000000 0.000046254 19 1 0.000012698 -0.000000000 -0.000007810 20 1 0.000005526 -0.000000000 0.000006817 21 1 0.000005239 -0.000003014 0.000002778 22 1 0.000005239 0.000003014 0.000002778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111185 RMS 0.000024770 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059610 RMS 0.000011964 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00011 0.00173 0.00268 0.00522 0.01274 Eigenvalues --- 0.01519 0.01635 0.01818 0.02098 0.02208 Eigenvalues --- 0.02394 0.02673 0.02745 0.02867 0.03896 Eigenvalues --- 0.05273 0.05753 0.05818 0.05942 0.11191 Eigenvalues --- 0.11517 0.11924 0.12114 0.12417 0.12798 Eigenvalues --- 0.13847 0.14302 0.14468 0.14524 0.14653 Eigenvalues --- 0.17417 0.18705 0.19065 0.20201 0.21488 Eigenvalues --- 0.22474 0.22519 0.23107 0.27827 0.30132 Eigenvalues --- 0.31929 0.32201 0.33196 0.33747 0.33764 Eigenvalues --- 0.34280 0.34484 0.34774 0.35568 0.36238 Eigenvalues --- 0.36598 0.39184 0.40826 0.43977 0.45698 Eigenvalues --- 0.46521 0.47866 0.50393 0.56510 0.80850 Angle between quadratic step and forces= 28.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011070 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.21D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84976 -0.00000 0.00000 -0.00000 -0.00000 2.84976 R2 2.05901 -0.00001 0.00000 -0.00003 -0.00003 2.05898 R3 2.07070 -0.00000 0.00000 -0.00000 -0.00000 2.07070 R4 2.07070 -0.00000 0.00000 -0.00000 -0.00000 2.07070 R5 2.66517 -0.00000 0.00000 0.00000 0.00000 2.66517 R6 2.62793 0.00001 0.00000 0.00005 0.00005 2.62797 R7 2.64246 0.00003 0.00000 0.00011 0.00011 2.64257 R8 2.66398 -0.00006 0.00000 -0.00023 -0.00023 2.66375 R9 2.61849 -0.00002 0.00000 -0.00008 -0.00008 2.61841 R10 2.03564 -0.00001 0.00000 -0.00002 -0.00002 2.03562 R11 2.61536 0.00002 0.00000 0.00005 0.00005 2.61541 R12 3.62666 0.00002 0.00000 0.00016 0.00016 3.62682 R13 2.62761 -0.00001 0.00000 -0.00004 -0.00004 2.62757 R14 2.04276 -0.00000 0.00000 -0.00002 -0.00002 2.04274 R15 2.04877 0.00000 0.00000 0.00001 0.00001 2.04878 R16 2.60556 0.00005 0.00000 0.00017 0.00017 2.60573 R17 1.90137 0.00001 0.00000 0.00002 0.00002 1.90139 R18 2.86915 -0.00002 0.00000 -0.00010 -0.00010 2.86906 R19 2.29732 0.00004 0.00000 0.00004 0.00004 2.29736 R20 2.06151 -0.00000 0.00000 -0.00001 -0.00001 2.06150 R21 2.06151 -0.00000 0.00000 -0.00001 -0.00001 2.06150 R22 2.06204 -0.00001 0.00000 -0.00005 -0.00005 2.06199 A1 1.92896 -0.00000 0.00000 0.00000 0.00000 1.92897 A2 1.95720 -0.00000 0.00000 -0.00003 -0.00003 1.95716 A3 1.95720 -0.00000 0.00000 -0.00003 -0.00003 1.95716 A4 1.86854 0.00001 0.00000 0.00006 0.00006 1.86860 A5 1.86854 0.00001 0.00000 0.00006 0.00006 1.86860 A6 1.87882 -0.00000 0.00000 -0.00005 -0.00005 1.87877 A7 2.12186 -0.00000 0.00000 -0.00003 -0.00003 2.12183 A8 2.09925 0.00000 0.00000 -0.00000 -0.00000 2.09924 A9 2.06208 0.00000 0.00000 0.00003 0.00003 2.06211 A10 2.10226 -0.00001 0.00000 -0.00009 -0.00009 2.10217 A11 2.05190 0.00000 0.00000 0.00006 0.00006 2.05196 A12 2.12903 0.00001 0.00000 0.00003 0.00003 2.12906 A13 2.07703 0.00000 0.00000 0.00003 0.00003 2.07705 A14 2.08731 0.00001 0.00000 0.00006 0.00006 2.08737 A15 2.11885 -0.00001 0.00000 -0.00009 -0.00009 2.11876 A16 2.12995 0.00001 0.00000 0.00007 0.00007 2.13002 A17 2.07204 -0.00001 0.00000 -0.00003 -0.00003 2.07201 A18 2.08120 -0.00000 0.00000 -0.00004 -0.00004 2.08116 A19 2.06181 -0.00001 0.00000 -0.00009 -0.00009 2.06172 A20 2.11261 0.00001 0.00000 0.00005 0.00005 2.11266 A21 2.10877 0.00000 0.00000 0.00004 0.00004 2.10880 A22 2.13325 0.00001 0.00000 0.00005 0.00005 2.13330 A23 2.07427 -0.00001 0.00000 -0.00010 -0.00010 2.07417 A24 2.07567 0.00000 0.00000 0.00004 0.00004 2.07571 A25 2.26171 0.00002 0.00000 0.00007 0.00007 2.26178 A26 2.00944 0.00000 0.00000 0.00008 0.00008 2.00952 A27 2.01204 -0.00002 0.00000 -0.00015 -0.00015 2.01189 A28 1.99887 -0.00002 0.00000 -0.00007 -0.00007 1.99880 A29 2.16629 -0.00001 0.00000 -0.00009 -0.00009 2.16619 A30 2.11802 0.00003 0.00000 0.00016 0.00016 2.11819 A31 1.89292 0.00000 0.00000 0.00004 0.00004 1.89297 A32 1.89292 0.00000 0.00000 0.00004 0.00004 1.89297 A33 1.99333 -0.00002 0.00000 -0.00019 -0.00019 1.99313 A34 1.87593 0.00000 0.00000 0.00002 0.00002 1.87595 A35 1.90266 0.00001 0.00000 0.00005 0.00005 1.90271 A36 1.90266 0.00001 0.00000 0.00005 0.00005 1.90271 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 -1.05817 0.00000 0.00000 0.00006 0.00006 -1.05811 D4 2.08342 0.00000 0.00000 0.00006 0.00006 2.08348 D5 1.05817 -0.00000 0.00000 -0.00006 -0.00006 1.05811 D6 -2.08342 -0.00000 0.00000 -0.00006 -0.00006 -2.08348 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 2.12545 -0.00000 0.00000 -0.00003 -0.00003 2.12542 D40 -2.12545 0.00000 0.00000 0.00003 0.00003 -2.12542 D41 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D42 -1.01614 -0.00000 0.00000 -0.00003 -0.00003 -1.01617 D43 1.01614 0.00000 0.00000 0.00003 0.00003 1.01617 D44 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000701 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in Energy=-3.168730D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.508 -DE/DX = 0.0 ! ! R2 R(1,20) 1.0896 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0958 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0958 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4103 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3906 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3983 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4097 -DE/DX = -0.0001 ! ! R9 R(4,5) 1.3856 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0772 -DE/DX = 0.0 ! ! R11 R(5,6) 1.384 -DE/DX = 0.0 ! ! R12 R(5,10) 1.9191 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3905 -DE/DX = 0.0 ! ! R14 R(6,9) 1.081 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0842 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3788 -DE/DX = 0.0 ! ! R17 R(12,19) 1.0062 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5183 -DE/DX = 0.0 ! ! R19 R(13,18) 1.2157 -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) 110.5215 -DE/DX = 0.0 ! ! A2 A(2,1,21) 112.139 -DE/DX = 0.0 ! ! A3 A(2,1,22) 112.139 -DE/DX = 0.0 ! ! A4 A(20,1,21) 107.0596 -DE/DX = 0.0 ! ! A5 A(20,1,22) 107.0596 -DE/DX = 0.0 ! ! A6 A(21,1,22) 107.6482 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.5734 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.2779 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.1487 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.4505 -DE/DX = 0.0 ! ! A11 A(2,3,12) 117.5652 -DE/DX = 0.0 ! ! A12 A(4,3,12) 121.9843 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.0049 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.594 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.4011 -DE/DX = 0.0 ! ! A16 A(4,5,6) 122.037 -DE/DX = 0.0 ! ! A17 A(4,5,10) 118.7192 -DE/DX = 0.0 ! ! A18 A(6,5,10) 119.2438 -DE/DX = 0.0 ! ! A19 A(5,6,7) 118.133 -DE/DX = 0.0 ! ! A20 A(5,6,9) 121.0437 -DE/DX = 0.0 ! ! A21 A(7,6,9) 120.8233 -DE/DX = 0.0 ! ! A22 A(2,7,6) 122.226 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.8469 -DE/DX = 0.0 ! ! A24 A(6,7,8) 118.9271 -DE/DX = 0.0 ! ! A25 A(3,12,13) 129.5863 -DE/DX = 0.0 ! ! A26 A(3,12,19) 115.1324 -DE/DX = 0.0 ! ! A27 A(13,12,19) 115.2813 -DE/DX = 0.0 ! ! A28 A(12,13,14) 114.527 -DE/DX = 0.0 ! ! A29 A(12,13,18) 124.1191 -DE/DX = 0.0 ! ! A30 A(14,13,18) 121.3539 -DE/DX = 0.0 ! ! A31 A(13,14,15) 108.4565 -DE/DX = 0.0 ! ! A32 A(13,14,16) 108.4565 -DE/DX = 0.0 ! ! A33 A(13,14,17) 114.2092 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.4829 -DE/DX = 0.0 ! ! A35 A(15,14,17) 109.0145 -DE/DX = 0.0 ! ! A36 A(16,14,17) 109.0145 -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) -60.6287 -DE/DX = 0.0 ! ! D4 D(21,1,2,7) 119.3713 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) 60.6287 -DE/DX = 0.0 ! ! D6 D(22,1,2,7) -119.3713 -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) 121.7795 -DE/DX = 0.0 ! ! D40 D(12,13,14,16) -121.7795 -DE/DX = 0.0 ! ! D41 D(12,13,14,17) 0.0 -DE/DX = 0.0 ! ! D42 D(18,13,14,15) -58.2205 -DE/DX = 0.0 ! ! D43 D(18,13,14,16) 58.2205 -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 0.225922D+01 0.574236D+01 0.191545D+02 x -0.304104D+00 -0.772955D+00 -0.257830D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.223866D+01 -0.569010D+01 -0.189801D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.145223D+03 0.215198D+02 0.239440D+02 aniso 0.951136D+02 0.140944D+02 0.156821D+02 xx 0.170231D+03 0.252256D+02 0.280672D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.842581D+02 0.124858D+02 0.138923D+02 zx -0.140724D+02 -0.208531D+01 -0.232022D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.181180D+03 0.268481D+02 0.298725D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00659594 -0.00000000 0.00041645 6 -0.38936791 -0.00000000 -2.82352084 6 1.67326587 0.00000000 -4.51131705 6 1.26709214 0.00000000 -7.12237862 6 -1.19092723 -0.00000000 -8.02494635 6 -3.25746132 -0.00000000 -6.42196898 6 -2.81622178 -0.00000000 -3.83167574 1 -4.41750680 -0.00000000 -2.55364943 1 -5.16253644 -0.00000000 -7.15922291 35 -1.73050933 -0.00000000 -11.61124567 1 2.86161467 0.00000000 -8.38781238 7 4.12287742 0.00000000 -3.46433293 6 6.43881909 0.00000000 -4.65821625 6 8.69351350 0.00000000 -2.88384725 1 9.84328019 -1.66231265 -3.28953446 1 9.84328019 1.66231265 -3.28953446 1 8.19492883 0.00000000 -0.88299381 8 6.71272958 0.00000000 -6.93915221 1 4.18890617 0.00000000 -1.56410894 1 -1.82051482 -0.00000000 0.97468848 1 1.03042371 -1.67148439 0.64734214 1 1.03042371 1.67148439 0.64734214 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.225922D+01 0.574236D+01 0.191545D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.225922D+01 0.574236D+01 0.191545D+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 0.145223D+03 0.215198D+02 0.239440D+02 aniso 0.951136D+02 0.140944D+02 0.156821D+02 xx 0.174183D+03 0.258113D+02 0.287189D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.842581D+02 0.124858D+02 0.138923D+02 zx 0.150228D+02 0.222615D+01 0.247693D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.177228D+03 0.262624D+02 0.292209D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C9H10Br1N1O1\ANZOVINO\2 1-May-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -311+G(2d,p) Freq\\C9H10ONBr 5-bromo-2-methylacetanilide\\0,1\C,-0.003 4883207,0.,0.0002514612\C,-0.0030492851,0.,1.5082798308\C,1.1987382312 ,0.,2.2463728551\C,1.171743089,0.,3.6444443531\C,-0.0528569798,0.,4.29 28013389\C,-1.2506479969,0.,3.5994618529\C,-1.203786368,0.,2.209782716 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