Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/115860/Gau-19715.inp" -scrdir="/scratch/webmo-13362/115860/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 19716. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 28-Apr-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ---------------------------- C8H7OBr 4'-bromoacetophenone ---------------------------- 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 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 Br 6 B10 7 A9 8 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 3 A11 8 D10 0 O 2 B13 3 A12 4 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.5196 B2 1.50012 B3 1.40233 B4 1.3942 B5 1.39383 B6 1.39635 B7 1.40372 B8 1.08509 B9 1.08455 B10 1.90774 B11 1.08441 B12 1.08549 B13 1.22139 B14 1.09116 B15 1.09665 B16 1.09665 A1 118.91301 A2 122.94604 A3 120.80722 A4 118.9935 A5 121.38878 A6 118.91194 A7 118.28091 A8 120.90222 A9 119.34345 A10 120.22866 A11 120.51825 A12 120.44176 A13 108.62644 A14 111.12841 A15 111.12841 D1 0. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 180. D10 180. D11 180. D12 180. D13 -59.7543 D14 59.7543 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 1.519603 3 6 0 1.313136 0.000000 2.244882 4 6 0 2.549694 0.000000 1.583485 5 6 0 3.744110 0.000000 2.302635 6 6 0 3.694048 0.000000 3.695566 7 6 0 2.476695 0.000000 4.379564 8 6 0 1.294248 0.000000 3.648470 9 1 0 0.331850 0.000000 4.149675 10 1 0 2.461064 0.000000 5.464001 11 35 0 5.323682 0.000000 4.687417 12 1 0 4.700072 0.000000 1.790689 13 1 0 2.594720 0.000000 0.498932 14 8 0 -1.050808 0.000000 2.142169 15 1 0 -1.034004 0.000000 -0.348512 16 1 0 0.515260 0.883683 -0.395299 17 1 0 0.515260 -0.883683 -0.395299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519603 0.000000 3 C 2.600735 1.500119 0.000000 4 C 3.001394 2.550494 1.402327 0.000000 5 C 4.395508 3.825114 2.431660 1.394204 0.000000 6 C 5.225246 4.287284 2.788050 2.402172 1.393831 7 C 5.031361 3.783305 2.431200 2.797031 2.433100 8 C 3.871229 2.491416 1.403715 2.416672 2.795192 9 H 4.162923 2.650925 2.142699 3.391779 3.880088 10 H 5.992674 4.649205 3.417669 3.881527 3.411810 11 Br 7.093199 6.194888 4.695791 4.162859 2.860460 12 H 5.029637 4.707884 3.417254 2.160338 1.084413 13 H 2.642254 2.788250 2.165825 1.085488 2.138794 14 O 2.386018 1.221387 2.366174 3.643589 4.797602 15 H 1.091158 2.135186 3.497822 4.071303 5.464335 16 H 1.096654 2.170999 2.896215 2.972441 4.299444 17 H 1.096654 2.170999 2.896215 2.972441 4.299444 6 7 8 9 10 6 C 0.000000 7 C 1.396353 0.000000 8 C 2.400262 1.390208 0.000000 9 H 3.392726 2.157130 1.085089 0.000000 10 H 2.155832 1.084550 2.158150 2.502200 0.000000 11 Br 1.907741 2.863583 4.161219 5.020713 2.966086 12 H 2.154215 3.412576 3.879560 4.964492 4.301904 13 H 3.380383 3.882426 3.407465 4.295172 4.966868 14 O 4.992664 4.177225 2.787154 2.437585 4.834026 15 H 6.221659 5.888948 4.625649 4.700983 6.782389 16 H 5.255547 5.237121 4.211863 4.633716 6.236862 17 H 5.255547 5.237121 4.211863 4.633716 6.236862 11 12 13 14 15 11 Br 0.000000 12 H 2.963093 0.000000 13 H 4.999064 2.470050 0.000000 14 O 6.863848 5.761611 3.998762 0.000000 15 H 8.110533 6.120116 3.726365 2.490738 0.000000 16 H 7.052363 4.803342 2.429959 3.110017 1.784181 17 H 7.052363 4.803342 2.429959 3.110017 1.784181 16 17 16 H 0.000000 17 H 1.767366 0.000000 Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 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 -1.101109 -4.092774 0.000000 2 6 0 0.175546 -3.268552 0.000000 3 6 0 0.072635 -1.771967 0.000000 4 6 0 -1.153721 -1.091841 0.000000 5 6 0 -1.197390 0.301679 0.000000 6 6 0 0.000000 1.015137 0.000000 7 6 0 1.234927 0.363404 0.000000 8 6 0 1.262069 -1.026539 0.000000 9 1 0 2.205142 -1.563223 0.000000 10 1 0 2.154468 0.938464 0.000000 11 35 0 -0.050625 2.922206 0.000000 12 1 0 -2.145995 0.827130 0.000000 13 1 0 -2.089303 -1.642269 0.000000 14 8 0 1.268530 -3.813686 0.000000 15 1 0 -0.833066 -5.150497 0.000000 16 1 0 -1.712684 -3.874300 0.883683 17 1 0 -1.712684 -3.874300 -0.883683 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6695307 0.3680653 0.3352111 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 8 1.00 0.000000000000 0.5743000000D+06 0.2106827531D-03 0.8907000000D+05 0.1612717209D-02 0.2021000000D+05 0.8360109593D-02 0.5736000000D+04 0.3402755882D-01 0.1899000000D+04 0.1085150006D+00 0.6987000000D+03 0.2673969444D+00 0.2778000000D+03 0.4295672215D+00 0.1152000000D+03 0.2869931170D+00 S 2 1.00 0.000000000000 0.3597000000D+02 0.2777729144D+00 0.1550000000D+02 0.7470576360D+00 S 1 1.00 0.000000000000 0.4771000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2077000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.4211000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1610000000D+00 0.1000000000D+01 P 6 1.00 0.000000000000 0.4406000000D+04 0.1395526229D-02 0.1042000000D+04 0.1237482833D-01 0.3321000000D+03 0.6101752413D-01 0.1219000000D+03 0.2267755466D+00 0.4924000000D+02 0.4059758745D+00 0.2116000000D+02 0.4506923223D+00 P 3 1.00 0.000000000000 0.8836000000D+01 0.2920185849D+00 0.3829000000D+01 0.5302208617D+00 0.1643000000D+01 0.2752874045D+00 P 1 1.00 0.000000000000 0.4650000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1427000000D+00 0.1000000000D+01 D 5 1.00 0.000000000000 0.1084000000D+03 0.2158793714D-01 0.3071000000D+02 0.1341760360D+00 0.1066000000D+02 0.3678706466D+00 0.3851000000D+01 0.4918952062D+00 0.1317000000D+01 0.2683219787D+00 D 1 1.00 0.000000000000 0.3380000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 133 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 133 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 179 basis functions, 363 primitive gaussians, 179 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 685.0094566640 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 179 RedAO= T EigKep= 6.25D-04 NBF= 133 46 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 133 46 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=198570271. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2956.00045280 A.U. after 16 cycles NFock= 16 Conv=0.24D-08 -V/T= 2.0066 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.91964 -61.88145 -56.40277 -56.39863 -56.39860 Alpha occ. eigenvalues -- -19.14167 -10.28330 -10.26209 -10.21847 -10.21611 Alpha occ. eigenvalues -- -10.21413 -10.21227 -10.21064 -10.19570 -8.59294 Alpha occ. eigenvalues -- -6.54690 -6.53425 -6.53380 -2.66263 -2.65906 Alpha occ. eigenvalues -- -2.65872 -2.64862 -2.64861 -1.04129 -0.88632 Alpha occ. eigenvalues -- -0.81680 -0.77218 -0.75920 -0.72746 -0.63160 Alpha occ. eigenvalues -- -0.62531 -0.56586 -0.50741 -0.48327 -0.46886 Alpha occ. eigenvalues -- -0.45344 -0.44976 -0.44505 -0.42290 -0.39901 Alpha occ. eigenvalues -- -0.39742 -0.37045 -0.36591 -0.36581 -0.31790 Alpha occ. eigenvalues -- -0.29494 -0.27425 -0.25498 -0.25272 Alpha virt. eigenvalues -- -0.06453 -0.02280 -0.00081 0.02806 0.09207 Alpha virt. eigenvalues -- 0.12249 0.13654 0.14556 0.14701 0.16779 Alpha virt. eigenvalues -- 0.17073 0.18783 0.20983 0.22810 0.26814 Alpha virt. eigenvalues -- 0.27524 0.28479 0.31209 0.32982 0.35713 Alpha virt. eigenvalues -- 0.43350 0.44093 0.44727 0.45518 0.45659 Alpha virt. eigenvalues -- 0.48050 0.48160 0.50752 0.52969 0.53447 Alpha virt. eigenvalues -- 0.54580 0.54944 0.55829 0.56927 0.57993 Alpha virt. eigenvalues -- 0.58356 0.60264 0.61318 0.65565 0.66259 Alpha virt. eigenvalues -- 0.69127 0.70403 0.71965 0.72648 0.73944 Alpha virt. eigenvalues -- 0.77703 0.79417 0.81303 0.81723 0.83716 Alpha virt. eigenvalues -- 0.85166 0.86473 0.86595 0.89537 0.90453 Alpha virt. eigenvalues -- 0.94662 0.95532 0.98185 0.98529 1.02222 Alpha virt. eigenvalues -- 1.03321 1.09061 1.10321 1.13380 1.18314 Alpha virt. eigenvalues -- 1.22793 1.23348 1.28957 1.31788 1.32247 Alpha virt. eigenvalues -- 1.40194 1.41289 1.41791 1.45095 1.45846 Alpha virt. eigenvalues -- 1.46391 1.48853 1.54297 1.56854 1.66207 Alpha virt. eigenvalues -- 1.67984 1.74921 1.75455 1.79572 1.82078 Alpha virt. eigenvalues -- 1.83863 1.85198 1.91905 1.92821 1.95582 Alpha virt. eigenvalues -- 1.98578 2.01782 2.04563 2.05942 2.12169 Alpha virt. eigenvalues -- 2.12304 2.14220 2.16288 2.23330 2.25512 Alpha virt. eigenvalues -- 2.26418 2.26982 2.28687 2.37412 2.42421 Alpha virt. eigenvalues -- 2.49311 2.57135 2.57719 2.60217 2.62687 Alpha virt. eigenvalues -- 2.65394 2.74552 2.76356 2.77592 2.85735 Alpha virt. eigenvalues -- 2.96757 2.97073 3.13902 3.37847 3.95769 Alpha virt. eigenvalues -- 4.05268 4.08799 4.11035 4.21635 4.29691 Alpha virt. eigenvalues -- 4.32140 4.48460 4.69243 8.59753 72.78959 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.91964 -61.88145 -56.40277 -56.39863 -56.39860 1 1 C 1S 0.00000 -0.00002 -0.00004 -0.00002 0.00000 2 2S -0.00001 -0.00008 -0.00019 -0.00007 0.00000 3 2PX 0.00000 0.00004 0.00009 0.00006 0.00000 4 2PY 0.00000 -0.00004 -0.00007 -0.00004 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00005 0.00042 0.00133 0.00108 0.00000 7 3PX -0.00001 -0.00010 0.00006 0.00019 0.00000 8 3PY 0.00007 0.00059 0.00101 0.00062 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 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0.005463 -0.059399 0.263457 12 H 0.000008 -0.000091 0.003283 -0.037668 0.359940 -0.041257 13 H 0.008154 -0.011683 -0.036064 0.352819 -0.042622 0.004040 14 O -0.091893 0.584068 -0.089837 0.004300 -0.000059 -0.000019 15 H 0.350299 -0.019705 0.005324 0.000130 0.000001 0.000000 16 H 0.348106 -0.017534 0.002298 0.000413 0.000086 0.000003 17 H 0.348106 -0.017534 0.002298 0.000413 0.000086 0.000003 7 8 9 10 11 12 1 C -0.000098 0.010564 0.000761 0.000002 0.000000 0.000008 2 C 0.006983 -0.028673 -0.009675 -0.000110 0.000005 -0.000091 3 C -0.025399 0.483147 -0.041514 0.003280 0.000328 0.003283 4 C -0.042222 -0.074316 0.005792 0.000424 0.005463 -0.037668 5 C -0.037390 -0.042590 0.000396 0.005181 -0.059399 0.359940 6 C 0.512238 -0.020836 0.003703 -0.042479 0.263457 -0.041257 7 C 5.008779 0.455334 -0.039970 0.361982 -0.059306 0.005195 8 C 0.455334 5.050651 0.354310 -0.038444 0.004991 0.000382 9 H -0.039970 0.354310 0.538489 -0.004480 -0.000124 0.000016 10 H 0.361982 -0.038444 -0.004480 0.555461 -0.002540 -0.000146 11 Br -0.059306 0.004991 -0.000124 -0.002540 34.965533 -0.002490 12 H 0.005195 0.000382 0.000016 -0.000146 -0.002490 0.558649 13 H 0.000416 0.005642 -0.000164 0.000016 -0.000148 -0.005210 14 O 0.001201 0.000318 0.017694 0.000004 0.000000 0.000000 15 H 0.000002 -0.000134 -0.000018 0.000000 0.000000 0.000000 16 H -0.000005 -0.000345 -0.000021 0.000000 0.000000 -0.000004 17 H -0.000005 -0.000345 -0.000021 0.000000 0.000000 -0.000004 13 14 15 16 17 1 C 0.008154 -0.091893 0.350299 0.348106 0.348106 2 C -0.011683 0.584068 -0.019705 -0.017534 -0.017534 3 C -0.036064 -0.089837 0.005324 0.002298 0.002298 4 C 0.352819 0.004300 0.000130 0.000413 0.000413 5 C -0.042622 -0.000059 0.000001 0.000086 0.000086 6 C 0.004040 -0.000019 0.000000 0.000003 0.000003 7 C 0.000416 0.001201 0.000002 -0.000005 -0.000005 8 C 0.005642 0.000318 -0.000134 -0.000345 -0.000345 9 H -0.000164 0.017694 -0.000018 -0.000021 -0.000021 10 H 0.000016 0.000004 0.000000 0.000000 0.000000 11 Br -0.000148 0.000000 0.000000 0.000000 0.000000 12 H -0.005210 0.000000 0.000000 -0.000004 -0.000004 13 H 0.577495 0.000051 -0.000098 0.001215 0.001215 14 O 0.000051 8.014126 0.006428 0.001415 0.001415 15 H -0.000098 0.006428 0.514736 -0.021034 -0.021034 16 H 0.001215 0.001415 -0.021034 0.541911 -0.028992 17 H 0.001215 0.001415 -0.021034 -0.028992 0.541911 Mulliken charges: 1 1 C -0.544776 2 C 0.410908 3 C 0.079498 4 C -0.182540 5 C -0.150384 6 C 0.088588 7 C -0.147733 8 C -0.159657 9 H 0.174825 10 H 0.161847 11 Br -0.115770 12 H 0.159398 13 H 0.144925 14 O -0.449211 15 H 0.185106 16 H 0.172488 17 H 0.172488 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014693 2 C 0.410908 3 C 0.079498 4 C -0.037615 5 C 0.009014 6 C 0.088588 7 C 0.014114 8 C 0.015168 11 Br -0.115770 14 O -0.449211 Electronic spatial extent (au): = 2891.6815 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2499 Y= 0.2271 Z= 0.0000 Tot= 2.2613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0198 YY= -76.2379 ZZ= -71.3987 XY= 9.8771 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1990 YY= -5.0191 ZZ= -0.1799 XY= 9.8771 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5018 YYY= 107.8720 ZZZ= 0.0000 XYY= -38.0067 XXY= 33.3843 XXZ= 0.0000 XZZ= 0.3998 YZZ= 23.3673 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -416.7040 YYYY= -2823.7735 ZZZZ= -79.5518 XXXY= 2.5526 XXXZ= 0.0000 YYYX= 138.9369 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -570.2990 XXZZ= -89.8731 YYZZ= -473.9884 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -2.6071 N-N= 6.850094566640D+02 E-N=-8.395973593095D+03 KE= 2.936651272090D+03 Symmetry A' KE= 2.547458681205D+03 Symmetry A" KE= 3.891925908859D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.919637 583.629854 2 O -61.881445 119.608358 3 O -56.402769 117.110282 4 O -56.398627 117.141342 5 O -56.398599 117.149100 6 O -19.141672 29.026364 7 O -10.283300 15.886190 8 O -10.262093 15.883529 9 O -10.218468 15.878770 10 O -10.216114 15.881379 11 O -10.214131 15.879111 12 O -10.212269 15.879107 13 O -10.210640 15.882839 14 O -10.195698 15.880785 15 O -8.592941 27.623393 16 O -6.546905 26.122014 17 O -6.534251 26.150351 18 O -6.533796 26.147081 19 O -2.662632 21.382682 20 O -2.659063 21.396749 21 O -2.658719 21.393915 22 O -2.648616 21.404925 23 O -2.648614 21.404353 24 O -1.041287 2.631865 25 O -0.886321 1.631874 26 O -0.816798 2.415541 27 O -0.772182 1.638328 28 O -0.759195 2.055231 29 O -0.727456 2.043369 30 O -0.631601 1.595968 31 O -0.625310 1.724070 32 O -0.565859 1.342488 33 O -0.507408 1.636397 34 O -0.483271 1.500725 35 O -0.468865 1.448260 36 O -0.453442 1.584520 37 O -0.449758 1.049024 38 O -0.445047 1.226743 39 O -0.422896 1.944172 40 O -0.399011 1.037161 41 O -0.397425 1.464810 42 O -0.370452 1.887958 43 O -0.365910 1.522284 44 O -0.365810 1.591307 45 O -0.317895 1.894039 46 O -0.294937 2.482566 47 O -0.274250 1.133777 48 O -0.254983 2.310822 49 O -0.252715 1.789863 50 V -0.064531 1.671916 51 V -0.022802 1.360833 52 V -0.000814 2.317961 53 V 0.028060 1.718810 54 V 0.092069 1.090765 55 V 0.122492 1.204632 56 V 0.136537 1.041675 57 V 0.145563 1.545125 58 V 0.147009 1.012769 59 V 0.167792 1.158011 60 V 0.170726 1.265686 61 V 0.187832 1.328972 62 V 0.209833 1.826157 63 V 0.228098 1.607943 64 V 0.268142 1.642973 65 V 0.275243 1.912745 66 V 0.284792 1.684634 67 V 0.312089 1.750909 68 V 0.329821 1.543718 69 V 0.357133 2.149089 70 V 0.433503 2.615370 71 V 0.440927 2.418721 72 V 0.447267 2.327957 73 V 0.455178 2.238656 74 V 0.456591 2.077625 75 V 0.480501 2.791524 76 V 0.481603 2.289151 77 V 0.507525 2.178014 78 V 0.529694 1.918756 79 V 0.534468 2.468003 80 V 0.545796 2.736300 81 V 0.549440 2.072527 82 V 0.558292 2.954507 83 V 0.569271 2.073761 84 V 0.579926 2.069002 85 V 0.583562 2.124936 86 V 0.602640 2.149427 87 V 0.613181 2.101092 88 V 0.655654 2.250320 89 V 0.662586 2.413778 90 V 0.691271 3.328287 91 V 0.704029 2.243244 92 V 0.719651 2.454803 93 V 0.726480 2.153337 94 V 0.739444 2.313558 95 V 0.777026 2.649889 96 V 0.794166 2.260024 97 V 0.813029 2.705908 98 V 0.817227 2.379910 99 V 0.837159 2.714310 100 V 0.851662 2.592987 101 V 0.864731 2.576201 102 V 0.865953 2.634084 103 V 0.895367 2.455108 104 V 0.904532 2.465398 105 V 0.946621 2.604618 106 V 0.955325 2.574645 107 V 0.981851 2.614431 108 V 0.985291 2.604863 109 V 1.022219 3.365417 110 V 1.033209 2.597379 111 V 1.090609 2.511768 112 V 1.103213 2.396891 113 V 1.133799 2.539247 114 V 1.183144 2.631905 115 V 1.227930 2.398078 116 V 1.233483 2.563202 117 V 1.289568 2.937884 118 V 1.317882 2.467134 119 V 1.322473 2.772283 120 V 1.401936 2.991275 121 V 1.412895 2.599433 122 V 1.417906 2.611278 123 V 1.450955 2.637757 124 V 1.458458 2.676803 125 V 1.463906 2.801816 126 V 1.488532 2.693037 127 V 1.542972 2.771323 128 V 1.568538 6.031592 129 V 1.662070 2.900885 130 V 1.679844 3.098013 131 V 1.749211 2.828638 132 V 1.754547 3.096850 133 V 1.795723 3.234291 134 V 1.820782 3.291460 135 V 1.838630 3.425832 136 V 1.851980 3.040995 137 V 1.919051 3.295956 138 V 1.928212 3.238869 139 V 1.955822 3.452121 140 V 1.985776 3.366673 141 V 2.017817 3.237794 142 V 2.045629 3.619755 143 V 2.059421 3.543561 144 V 2.121692 3.575012 145 V 2.123040 3.338001 146 V 2.142197 3.560411 147 V 2.162878 3.445165 148 V 2.233297 3.576362 149 V 2.255121 3.557417 150 V 2.264179 3.773517 151 V 2.269818 3.555363 152 V 2.286873 3.557371 153 V 2.374121 3.966169 154 V 2.424207 3.721421 155 V 2.493107 4.252367 156 V 2.571353 4.106447 157 V 2.577187 3.837578 158 V 2.602171 4.354187 159 V 2.626872 4.200546 160 V 2.653940 3.945531 161 V 2.745520 4.490440 162 V 2.763564 4.461823 163 V 2.775925 4.592771 164 V 2.857346 4.633626 165 V 2.967569 4.703766 166 V 2.970735 4.999419 167 V 3.139020 5.010235 168 V 3.378472 5.270839 169 V 3.957693 10.238580 170 V 4.052684 10.210756 171 V 4.087986 10.235425 172 V 4.110355 10.282534 173 V 4.216350 10.450193 174 V 4.296914 10.239282 175 V 4.321400 10.320432 176 V 4.484596 10.555190 177 V 4.692428 10.437085 178 V 8.597527 33.263346 179 V 72.789592 335.919435 Total kinetic energy from orbitals= 2.936651272090D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/115860/Gau-19716.EIn" output file "/scratch/webmo-13362/115860/Gau-19716.EOu" message file "/scratch/webmo-13362/115860/Gau-19716.EMs" fchk file "/scratch/webmo-13362/115860/Gau-19716.EFC" mat. el file "/scratch/webmo-13362/115860/Gau-19716.EUF" Writing Wrt12E file "/scratch/webmo-13362/115860/Gau-19716.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 16110 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C8H7OBr 4'-bromoacetophenone NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.19568 2 C 1 s Val( 2s) 1.13498 -0.21338 3 C 1 s Ryd( 3s) 0.00025 1.39377 4 C 1 s Ryd( 4s) 0.00002 4.14991 5 C 1 px Val( 2p) 1.15519 -0.08892 6 C 1 px Ryd( 3p) 0.00107 0.55627 7 C 1 py Val( 2p) 1.22694 -0.10091 8 C 1 py Ryd( 3p) 0.00175 0.71823 9 C 1 pz Val( 2p) 1.24237 -0.10644 10 C 1 pz Ryd( 3p) 0.00014 0.62489 11 C 1 dxy Ryd( 3d) 0.00093 2.12269 12 C 1 dxz Ryd( 3d) 0.00117 2.10938 13 C 1 dyz Ryd( 3d) 0.00038 1.78393 14 C 1 dx2y2 Ryd( 3d) 0.00076 2.11393 15 C 1 dz2 Ryd( 3d) 0.00093 2.09739 16 C 2 s Cor( 1s) 2.00000 -10.28327 17 C 2 s Val( 2s) 0.84817 -0.10913 18 C 2 s Ryd( 3s) 0.00402 1.29155 19 C 2 s Ryd( 4s) 0.00022 3.71322 20 C 2 px Val( 2p) 0.84549 0.02095 21 C 2 px Ryd( 3p) 0.01535 0.91570 22 C 2 py Val( 2p) 0.95948 -0.00771 23 C 2 py Ryd( 3p) 0.00686 0.77067 24 C 2 pz Val( 2p) 0.74658 -0.11698 25 C 2 pz Ryd( 3p) 0.00138 0.61720 26 C 2 dxy Ryd( 3d) 0.00221 2.47026 27 C 2 dxz Ryd( 3d) 0.00159 2.05001 28 C 2 dyz Ryd( 3d) 0.00072 1.91711 29 C 2 dx2y2 Ryd( 3d) 0.00278 2.43529 30 C 2 dz2 Ryd( 3d) 0.00036 2.26620 31 C 3 s Cor( 1s) 2.00000 -10.21222 32 C 3 s Val( 2s) 0.91313 -0.08580 33 C 3 s Ryd( 3s) 0.00098 1.08456 34 C 3 s Ryd( 4s) 0.00006 4.22007 35 C 3 px Val( 2p) 1.09684 -0.02720 36 C 3 px Ryd( 3p) 0.00503 1.08340 37 C 3 py Val( 2p) 1.10070 -0.04799 38 C 3 py Ryd( 3p) 0.00469 1.19453 39 C 3 pz Val( 2p) 1.03717 -0.11836 40 C 3 pz Ryd( 3p) 0.00057 0.69244 41 C 3 dxy Ryd( 3d) 0.00075 2.49463 42 C 3 dxz Ryd( 3d) 0.00055 1.92350 43 C 3 dyz Ryd( 3d) 0.00031 1.87988 44 C 3 dx2y2 Ryd( 3d) 0.00085 2.41341 45 C 3 dz2 Ryd( 3d) 0.00050 2.29899 46 C 4 s Cor( 1s) 2.00000 -10.21841 47 C 4 s Val( 2s) 0.95397 -0.10503 48 C 4 s Ryd( 3s) 0.00038 1.34401 49 C 4 s Ryd( 4s) 0.00006 3.95315 50 C 4 px Val( 2p) 1.16417 -0.05397 51 C 4 px Ryd( 3p) 0.00454 1.00705 52 C 4 py Val( 2p) 1.09500 -0.03369 53 C 4 py Ryd( 3p) 0.00297 0.87807 54 C 4 pz Val( 2p) 0.97059 -0.12519 55 C 4 pz Ryd( 3p) 0.00048 0.60971 56 C 4 dxy Ryd( 3d) 0.00101 2.35234 57 C 4 dxz Ryd( 3d) 0.00037 1.82337 58 C 4 dyz Ryd( 3d) 0.00055 1.88718 59 C 4 dx2y2 Ryd( 3d) 0.00080 2.41051 60 C 4 dz2 Ryd( 3d) 0.00074 2.25207 61 C 5 s Cor( 1s) 2.00000 -10.21613 62 C 5 s Val( 2s) 0.95984 -0.10912 63 C 5 s Ryd( 3s) 0.00093 1.11043 64 C 5 s Ryd( 4s) 0.00008 4.14897 65 C 5 px Val( 2p) 1.17829 -0.06852 66 C 5 px Ryd( 3p) 0.00500 0.98050 67 C 5 py Val( 2p) 1.09625 -0.03476 68 C 5 py Ryd( 3p) 0.00544 0.77518 69 C 5 pz Val( 2p) 1.00185 -0.12474 70 C 5 pz Ryd( 3p) 0.00079 0.60294 71 C 5 dxy Ryd( 3d) 0.00103 2.31977 72 C 5 dxz Ryd( 3d) 0.00041 1.80823 73 C 5 dyz Ryd( 3d) 0.00046 1.87727 74 C 5 dx2y2 Ryd( 3d) 0.00085 2.35387 75 C 5 dz2 Ryd( 3d) 0.00080 2.22952 76 C 6 s Cor( 1s) 2.00000 -10.26207 77 C 6 s Val( 2s) 0.95873 -0.16653 78 C 6 s Ryd( 3s) 0.00068 1.13360 79 C 6 s Ryd( 4s) 0.00006 4.12281 80 C 6 px Val( 2p) 1.10000 -0.04907 81 C 6 px Ryd( 3p) 0.00683 0.77430 82 C 6 py Val( 2p) 0.97039 -0.13239 83 C 6 py Ryd( 3p) 0.00618 1.01518 84 C 6 pz Val( 2p) 1.04653 -0.15254 85 C 6 pz Ryd( 3p) 0.00110 0.63192 86 C 6 dxy Ryd( 3d) 0.00107 2.39720 87 C 6 dxz Ryd( 3d) 0.00068 1.91541 88 C 6 dyz Ryd( 3d) 0.00090 1.78393 89 C 6 dx2y2 Ryd( 3d) 0.00154 2.20944 90 C 6 dz2 Ryd( 3d) 0.00091 2.18422 91 C 7 s Cor( 1s) 2.00000 -10.21409 92 C 7 s Val( 2s) 0.96156 -0.10700 93 C 7 s Ryd( 3s) 0.00089 1.10631 94 C 7 s Ryd( 4s) 0.00009 4.15993 95 C 7 px Val( 2p) 1.16901 -0.06381 96 C 7 px Ryd( 3p) 0.00458 0.96838 97 C 7 py Val( 2p) 1.10746 -0.03396 98 C 7 py Ryd( 3p) 0.00552 0.79566 99 C 7 pz Val( 2p) 0.99694 -0.12236 100 C 7 pz Ryd( 3p) 0.00076 0.60578 101 C 7 dxy Ryd( 3d) 0.00105 2.31996 102 C 7 dxz Ryd( 3d) 0.00041 1.81577 103 C 7 dyz Ryd( 3d) 0.00048 1.87588 104 C 7 dx2y2 Ryd( 3d) 0.00085 2.36134 105 C 7 dz2 Ryd( 3d) 0.00079 2.23492 106 C 8 s Cor( 1s) 2.00000 -10.21069 107 C 8 s Val( 2s) 0.95952 -0.09807 108 C 8 s Ryd( 3s) 0.00051 1.22309 109 C 8 s Ryd( 4s) 0.00007 4.08370 110 C 8 px Val( 2p) 1.17827 -0.05099 111 C 8 px Ryd( 3p) 0.00507 1.00286 112 C 8 py Val( 2p) 1.08558 -0.01937 113 C 8 py Ryd( 3p) 0.00490 0.87677 114 C 8 pz Val( 2p) 0.93403 -0.11519 115 C 8 pz Ryd( 3p) 0.00039 0.61344 116 C 8 dxy Ryd( 3d) 0.00099 2.36332 117 C 8 dxz Ryd( 3d) 0.00037 1.82177 118 C 8 dyz Ryd( 3d) 0.00055 1.90045 119 C 8 dx2y2 Ryd( 3d) 0.00081 2.40399 120 C 8 dz2 Ryd( 3d) 0.00073 2.25197 121 H 9 s Val( 1s) 0.72967 0.11374 122 H 9 s Ryd( 2s) 0.00178 0.60528 123 H 10 s Val( 1s) 0.73740 0.09799 124 H 10 s Ryd( 2s) 0.00101 0.57303 125 Br 11 s Cor( 2s) 2.00000 -50.75197 126 Br 11 s Cor( 1s) 2.00000 -475.03498 127 Br 11 s Cor( 3s) 1.99994 -27.57814 128 Br 11 s Val( 4s) 1.86560 -0.71097 129 Br 11 s Ryd( 5s) 0.00265 0.49703 130 Br 11 s Ryd( 6s) 0.00002 1.56422 131 Br 11 s Ryd( 7s) 0.00000 43.91399 132 Br 11 s Ryd( 8s) 0.00000 37.35885 133 Br 11 px Cor( 2p) 2.00000 -22.39886 134 Br 11 px Cor( 3p) 1.99999 -40.53327 135 Br 11 px Val( 4p) 1.97451 -0.29194 136 Br 11 px Ryd( 5p) 0.00085 0.54932 137 Br 11 py Cor( 2p) 2.00000 -22.41053 138 Br 11 py Cor( 3p) 1.99996 -40.53818 139 Br 11 py Val( 4p) 1.14388 -0.23537 140 Br 11 py Ryd( 5p) 0.00315 0.52561 141 Br 11 pz Cor( 2p) 2.00000 -22.39927 142 Br 11 pz Cor( 3p) 2.00000 -40.53348 143 Br 11 pz Val( 4p) 1.92845 -0.29075 144 Br 11 pz Ryd( 5p) 0.00087 0.52095 145 Br 11 dxy Cor( 3d) 2.00000 -2.65873 146 Br 11 dxy Ryd( 4d) 0.00107 0.84309 147 Br 11 dxz Cor( 3d) 2.00000 -2.64862 148 Br 11 dxz Ryd( 4d) 0.00008 0.47216 149 Br 11 dyz Cor( 3d) 2.00000 -2.65907 150 Br 11 dyz Ryd( 4d) 0.00272 0.59087 151 Br 11 dx2y2 Cor( 3d) 1.99999 -2.65892 152 Br 11 dx2y2 Ryd( 4d) 0.00422 0.85294 153 Br 11 dz2 Cor( 3d) 1.99999 -2.65230 154 Br 11 dz2 Ryd( 4d) 0.00147 0.61483 155 H 12 s Val( 1s) 0.73851 0.09397 156 H 12 s Ryd( 2s) 0.00102 0.56969 157 H 13 s Val( 1s) 0.75231 0.08470 158 H 13 s Ryd( 2s) 0.00081 0.62728 159 O 14 s Cor( 1s) 2.00000 -19.14153 160 O 14 s Val( 2s) 1.69782 -0.66491 161 O 14 s Ryd( 3s) 0.00032 1.87831 162 O 14 s Ryd( 4s) 0.00003 3.66883 163 O 14 px Val( 2p) 1.65290 -0.27580 164 O 14 px Ryd( 3p) 0.00072 1.23473 165 O 14 py Val( 2p) 1.82669 -0.26120 166 O 14 py Ryd( 3p) 0.00185 1.22664 167 O 14 pz Val( 2p) 1.34830 -0.24081 168 O 14 pz Ryd( 3p) 0.00045 1.01955 169 O 14 dxy Ryd( 3d) 0.00357 2.34554 170 O 14 dxz Ryd( 3d) 0.00300 1.96153 171 O 14 dyz Ryd( 3d) 0.00079 1.85590 172 O 14 dx2y2 Ryd( 3d) 0.00353 2.25413 173 O 14 dz2 Ryd( 3d) 0.00110 2.07692 174 H 15 s Val( 1s) 0.73542 0.10519 175 H 15 s Ryd( 2s) 0.00150 0.64618 176 H 16 s Val( 1s) 0.74952 0.07537 177 H 16 s Ryd( 2s) 0.00073 0.66720 178 H 17 s Val( 1s) 0.74952 0.07537 179 H 17 s Ryd( 2s) 0.00073 0.66720 Population inversion found on atom Br 11 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.76688 2.00000 4.75949 0.00740 6.76688 C 2 0.56479 2.00000 3.39972 0.03549 5.43521 C 3 -0.16213 2.00000 4.14784 0.01430 6.16213 C 4 -0.19562 2.00000 4.18372 0.01190 6.19562 C 5 -0.25201 2.00000 4.23623 0.01578 6.25201 C 6 -0.09562 2.00000 4.07565 0.01997 6.09562 C 7 -0.25037 2.00000 4.23496 0.01542 6.25037 C 8 -0.17177 2.00000 4.15739 0.01438 6.17177 H 9 0.26855 0.00000 0.72967 0.00178 0.73145 H 10 0.26159 0.00000 0.73740 0.00101 0.73841 Br 11 0.07060 27.99986 6.91244 0.01710 34.92940 H 12 0.26047 0.00000 0.73851 0.00102 0.73953 H 13 0.24688 0.00000 0.75231 0.00081 0.75312 O 14 -0.54106 2.00000 6.52570 0.01536 8.54106 H 15 0.26308 0.00000 0.73542 0.00150 0.73692 H 16 0.24975 0.00000 0.74952 0.00073 0.75025 H 17 0.24975 0.00000 0.74952 0.00073 0.75025 ==================================================================== * Total * 0.00000 45.99984 51.82550 0.17466 98.00000 Natural Population --------------------------------------------------------- Core 45.99984 ( 99.9997% of 46) Valence 51.82550 ( 99.6644% of 52) Natural Minimal Basis 97.82534 ( 99.8218% of 98) Natural Rydberg Basis 0.17466 ( 0.1782% of 98) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.13)2p( 3.62) C 2 [core]2s( 0.85)2p( 2.55)3p( 0.02)3d( 0.01) C 3 [core]2s( 0.91)2p( 3.23)3p( 0.01) C 4 [core]2s( 0.95)2p( 3.23)3p( 0.01) C 5 [core]2s( 0.96)2p( 3.28)3p( 0.01) C 6 [core]2s( 0.96)2p( 3.12)3p( 0.01)3d( 0.01) C 7 [core]2s( 0.96)2p( 3.27)3p( 0.01) C 8 [core]2s( 0.96)2p( 3.20)3p( 0.01) H 9 1s( 0.73) H 10 1s( 0.74) Br 11 [core]4s( 1.87)4p( 5.05)4d( 0.01) H 12 1s( 0.74) H 13 1s( 0.75) O 14 [core]2s( 1.70)2p( 4.83)3d( 0.01) H 15 1s( 0.74) H 16 1s( 0.75) H 17 1s( 0.75) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 92.65332 5.34668 23 16 0 10 6 7 2 2 1.88 94.50676 3.49324 23 18 0 8 3 4 3 2 1.66 95.12372 2.87628 23 19 0 7 2 4 4 2 1.65 95.77913 2.22087 23 20 0 6 1 4 5 2 1.63 96.38054 1.61946 23 21 0 5 0 4 6 2 1.60 96.38054 1.61946 23 21 0 5 0 4 7 2 1.63 96.38054 1.61946 23 21 0 5 0 4 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 45.99984 (100.000% of 46) Valence Lewis 50.38070 ( 96.886% of 52) ================== ============================= Total Lewis 96.38054 ( 98.347% of 98) ----------------------------------------------------- Valence non-Lewis 1.51063 ( 1.541% of 98) Rydberg non-Lewis 0.10883 ( 0.111% of 98) ================== ============================= Total non-Lewis 1.61946 ( 1.653% of 98) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) C 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 1)Br 11 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 2)Br 11 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99994) CR ( 3)Br 11 s(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR ( 4)Br 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99999) CR ( 5)Br 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (2.00000) CR ( 6)Br 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99996) CR ( 7)Br 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (2.00000) CR ( 8)Br 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (2.00000) CR ( 9)Br 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (2.00000) CR (10)Br 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (2.00000) CR (11)Br 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (2.00000) CR (12)Br 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99999) CR (13)Br 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 22. (1.99999) CR (14)Br 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 23. (2.00000) CR ( 1) O 14 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99491) LP ( 1)Br 11 s( 86.75%)p 0.15( 13.25%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.9313 0.0097 0.0001 0.0000 0.0000 0.0000 0.0000 0.0105 0.0001 0.0000 0.0000 -0.3637 -0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0056 0.0000 -0.0027 25. (1.97587) LP ( 2)Br 11 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0009 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9994 0.0139 0.0000 0.0000 -0.0268 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0006 0.0000 -0.0001 26. (1.92955) LP ( 3)Br 11 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0138 0.0000 0.0000 0.0000 0.0004 0.0000 -0.0194 0.0000 0.0000 0.0000 0.0000 27. (1.97813) LP ( 1) O 14 s( 57.55%)p 0.74( 42.40%)d 0.00( 0.05%) 0.0000 0.7586 0.0056 -0.0005 0.5727 -0.0002 -0.3098 -0.0005 0.0000 0.0000 0.0152 0.0000 0.0000 -0.0097 0.0126 28. (1.88921) LP ( 2) O 14 s( 0.02%)p99.99( 99.81%)d 9.26( 0.17%) 0.0000 0.0128 0.0047 0.0010 0.4621 0.0056 0.8857 0.0114 0.0000 0.0000 -0.0231 0.0000 0.0000 -0.0347 -0.0002 29. (1.99112) BD ( 1) C 1- C 2 ( 51.07%) 0.7146* C 1 s( 27.17%)p 2.68( 72.77%)d 0.00( 0.07%) 0.0000 0.5212 -0.0013 -0.0025 0.7073 0.0065 0.4768 -0.0068 0.0000 0.0000 0.0219 0.0000 0.0000 0.0072 -0.0118 ( 48.93%) 0.6995* C 2 s( 34.43%)p 1.90( 65.52%)d 0.00( 0.06%) 0.0000 0.5866 0.0133 0.0002 -0.6662 0.0198 -0.4591 -0.0157 0.0000 0.0000 0.0190 0.0000 0.0000 0.0106 -0.0092 30. (1.98872) BD ( 1) C 1- H 15 ( 63.16%) 0.7947* C 1 s( 24.95%)p 3.01( 74.98%)d 0.00( 0.07%) 0.0000 0.4995 -0.0018 0.0005 0.2003 -0.0134 -0.8423 0.0034 0.0000 0.0000 -0.0130 0.0000 0.0000 -0.0192 -0.0145 ( 36.84%) 0.6070* H 15 s(100.00%) 1.0000 0.0012 31. (1.97554) BD ( 1) C 1- H 16 ( 62.25%) 0.7890* C 1 s( 23.92%)p 3.18( 76.00%)d 0.00( 0.08%) 0.0000 0.4891 0.0004 0.0008 -0.4788 -0.0076 0.1760 -0.0163 0.7067 0.0024 -0.0064 -0.0204 0.0119 0.0061 0.0142 ( 37.75%) 0.6144* H 16 s(100.00%) 1.0000 0.0007 32. (1.97554) BD ( 1) C 1- H 17 ( 62.25%) 0.7890* C 1 s( 23.92%)p 3.18( 76.00%)d 0.00( 0.08%) 0.0000 0.4891 0.0004 0.0008 -0.4788 -0.0076 0.1760 -0.0163 -0.7067 -0.0024 -0.0064 0.0204 -0.0119 0.0061 0.0142 ( 37.75%) 0.6144* H 17 s(100.00%) 1.0000 0.0007 33. (1.98184) BD ( 1) C 2- C 3 ( 47.27%) 0.6875* C 2 s( 34.68%)p 1.88( 65.26%)d 0.00( 0.06%) 0.0000 0.5887 0.0152 -0.0026 -0.0373 0.0064 0.8069 -0.0104 0.0000 0.0000 -0.0044 0.0000 0.0000 -0.0222 -0.0098 ( 52.73%) 0.7261* C 3 s( 31.01%)p 2.22( 68.94%)d 0.00( 0.05%) 0.0000 0.5568 0.0071 0.0021 0.0351 0.0020 -0.8295 0.0131 0.0000 0.0000 -0.0018 0.0000 0.0000 -0.0180 -0.0126 34. (1.99593) BD ( 1) C 2- O 14 ( 34.09%) 0.5838* C 2 s( 30.70%)p 2.25( 69.14%)d 0.01( 0.17%) 0.0000 0.5524 -0.0425 0.0051 0.7420 0.0573 -0.3686 -0.0405 0.0000 0.0000 -0.0289 0.0000 0.0000 0.0234 -0.0167 ( 65.91%) 0.8119* O 14 s( 42.40%)p 1.35( 57.30%)d 0.01( 0.29%) 0.0000 0.6511 -0.0101 0.0010 -0.6749 0.0102 0.3427 -0.0031 0.0000 0.0000 -0.0395 0.0000 0.0000 0.0280 -0.0244 35. (1.97204) BD ( 2) C 2- O 14 ( 33.61%) 0.5797* C 2 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0308 0.0000 0.0433 -0.0191 0.0000 0.0000 ( 66.39%) 0.8148* O 14 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0128 0.0000 -0.0474 0.0243 0.0000 0.0000 36. (1.97760) BD ( 1) C 3- C 4 ( 50.78%) 0.7126* C 3 s( 34.81%)p 1.87( 65.14%)d 0.00( 0.05%) 0.0000 0.5899 -0.0086 -0.0015 -0.7195 -0.0142 0.3653 -0.0086 0.0000 0.0000 -0.0145 0.0000 0.0000 0.0096 -0.0140 ( 49.22%) 0.7016* C 4 s( 35.49%)p 1.82( 64.45%)d 0.00( 0.06%) 0.0000 0.5957 -0.0046 0.0027 0.6893 -0.0050 -0.4109 -0.0216 0.0000 0.0000 -0.0163 0.0000 0.0000 0.0113 -0.0159 37. (1.63868) BD ( 2) C 3- C 4 ( 52.61%) 0.7254* C 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0032 0.0000 -0.0106 0.0098 0.0000 0.0000 ( 47.39%) 0.6884* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0056 0.0000 0.0205 -0.0001 0.0000 0.0000 38. (1.97538) BD ( 1) C 3- C 8 ( 51.16%) 0.7153* C 3 s( 34.14%)p 1.93( 65.81%)d 0.00( 0.05%) 0.0000 0.5843 -0.0048 -0.0010 0.6930 0.0123 0.4215 -0.0065 0.0000 0.0000 0.0153 0.0000 0.0000 0.0070 -0.0140 ( 48.84%) 0.6988* C 8 s( 34.83%)p 1.87( 65.10%)d 0.00( 0.07%) 0.0000 0.5901 -0.0052 0.0028 -0.6767 0.0066 -0.4388 -0.0217 0.0000 0.0000 0.0168 0.0000 0.0000 0.0108 -0.0162 39. (1.97216) BD ( 1) C 4- C 5 ( 49.87%) 0.7062* C 4 s( 35.64%)p 1.80( 64.30%)d 0.00( 0.06%) 0.0000 0.5969 -0.0099 -0.0002 -0.0388 -0.0338 0.8001 0.0118 0.0000 0.0000 0.0011 0.0000 0.0000 -0.0188 -0.0154 ( 50.13%) 0.7080* C 5 s( 35.63%)p 1.80( 64.30%)d 0.00( 0.07%) 0.0000 0.5969 -0.0075 -0.0017 0.0044 -0.0370 -0.8009 -0.0134 0.0000 0.0000 -0.0041 0.0000 0.0000 -0.0191 -0.0168 40. (1.98096) BD ( 1) C 4- H 13 ( 62.42%) 0.7901* C 4 s( 28.78%)p 2.47( 71.15%)d 0.00( 0.08%) 0.0000 0.5363 0.0117 -0.0020 -0.7225 0.0040 -0.4351 0.0128 0.0000 0.0000 0.0195 0.0000 0.0000 0.0110 -0.0160 ( 37.58%) 0.6130* H 13 s(100.00%) 1.0000 0.0011 41. (1.98215) BD ( 1) C 5- C 6 ( 49.20%) 0.7014* C 5 s( 34.81%)p 1.87( 65.11%)d 0.00( 0.07%) 0.0000 0.5899 -0.0146 -0.0009 0.6734 -0.0046 0.4430 0.0380 0.0000 0.0000 0.0178 0.0000 0.0000 0.0111 -0.0167 ( 50.80%) 0.7127* C 6 s( 39.21%)p 1.55( 60.73%)d 0.00( 0.06%) 0.0000 0.6262 -0.0080 0.0010 -0.6975 -0.0260 -0.3463 0.0107 0.0000 0.0000 0.0163 0.0000 0.0000 0.0096 -0.0158 42. (1.66844) BD ( 2) C 5- C 6 ( 48.29%) 0.6949* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0060 0.0000 0.0215 -0.0012 0.0000 0.0000 ( 51.71%) 0.7191* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0039 0.0000 -0.0108 -0.0120 0.0000 0.0000 43. (1.98161) BD ( 1) C 5- H 12 ( 63.14%) 0.7946* C 5 s( 29.48%)p 2.39( 70.45%)d 0.00( 0.07%) 0.0000 0.5427 0.0160 0.0024 -0.7376 0.0101 0.4002 -0.0119 0.0000 0.0000 -0.0187 0.0000 0.0000 0.0109 -0.0160 ( 36.86%) 0.6071* H 12 s(100.00%) 1.0000 0.0016 44. (1.98229) BD ( 1) C 6- C 7 ( 50.93%) 0.7137* C 6 s( 39.21%)p 1.55( 60.73%)d 0.00( 0.06%) 0.0000 0.6261 -0.0073 0.0011 0.7149 0.0250 -0.3090 0.0125 0.0000 0.0000 -0.0152 0.0000 0.0000 0.0111 -0.0158 ( 49.07%) 0.7005* C 7 s( 34.60%)p 1.89( 65.32%)d 0.00( 0.07%) 0.0000 0.5880 -0.0153 -0.0009 -0.6965 0.0025 0.4082 0.0385 0.0000 0.0000 -0.0167 0.0000 0.0000 0.0130 -0.0167 45. (1.98634) BD ( 1) C 6-Br 11 ( 49.18%) 0.7013* C 6 s( 21.54%)p 3.64( 78.32%)d 0.01( 0.14%) 0.0000 0.4637 0.0184 -0.0027 -0.0233 0.0012 0.8841 -0.0327 0.0000 0.0000 -0.0017 0.0000 0.0000 -0.0309 -0.0206 ( 50.82%) 0.7129*Br 11 s( 13.43%)p 6.41( 86.03%)d 0.04( 0.54%) 0.0000 0.0000 0.0000 -0.3632 0.0490 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0245 0.0014 0.0000 0.0000 -0.9256 -0.0539 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0634 0.0000 -0.0375 46. (1.97251) BD ( 1) C 7- C 8 ( 50.37%) 0.7097* C 7 s( 35.82%)p 1.79( 64.11%)d 0.00( 0.07%) 0.0000 0.5985 -0.0061 -0.0021 0.0367 0.0369 -0.7990 -0.0105 0.0000 0.0000 0.0022 0.0000 0.0000 -0.0194 -0.0166 ( 49.63%) 0.7045* C 8 s( 35.70%)p 1.80( 64.24%)d 0.00( 0.06%) 0.0000 0.5974 -0.0112 0.0004 0.0018 0.0355 0.8006 0.0130 0.0000 0.0000 -0.0032 0.0000 0.0000 -0.0191 -0.0154 47. (1.65291) BD ( 2) C 7- C 8 ( 52.30%) 0.7232* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0148 0.0000 -0.0130 -0.0181 0.0000 0.0000 ( 47.70%) 0.6907* C 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0066 0.0000 -0.0119 0.0199 0.0000 0.0000 48. (1.98152) BD ( 1) C 7- H 10 ( 63.21%) 0.7950* C 7 s( 29.50%)p 2.39( 70.43%)d 0.00( 0.07%) 0.0000 0.5429 0.0155 0.0026 0.7148 -0.0084 0.4394 -0.0133 0.0000 0.0000 0.0198 0.0000 0.0000 0.0087 -0.0160 ( 36.79%) 0.6066* H 10 s(100.00%) 1.0000 0.0018 49. (1.97975) BD ( 1) C 8- H 9 ( 63.65%) 0.7978* C 8 s( 29.39%)p 2.40( 70.54%)d 0.00( 0.07%) 0.0000 0.5420 0.0128 -0.0025 0.7353 -0.0096 -0.4057 0.0089 0.0000 0.0000 -0.0187 0.0000 0.0000 0.0111 -0.0156 ( 36.35%) 0.6029* H 9 s(100.00%) 1.0000 0.0038 ---------------- non-Lewis ---------------------------------------------------- 50. (0.05233) BD*( 1) C 1- C 2 ( 48.93%) 0.6995* C 1 s( 27.17%)p 2.68( 72.77%)d 0.00( 0.07%) 0.0000 -0.5212 0.0013 0.0025 -0.7073 -0.0065 -0.4768 0.0068 0.0000 0.0000 -0.0219 0.0000 0.0000 -0.0072 0.0118 ( 51.07%) -0.7146* C 2 s( 34.43%)p 1.90( 65.52%)d 0.00( 0.06%) 0.0000 -0.5866 -0.0133 -0.0002 0.6662 -0.0198 0.4591 0.0157 0.0000 0.0000 -0.0190 0.0000 0.0000 -0.0106 0.0092 51. (0.00440) BD*( 1) C 1- H 15 ( 36.84%) 0.6070* C 1 s( 24.95%)p 3.01( 74.98%)d 0.00( 0.07%) 0.0000 -0.4995 0.0018 -0.0005 -0.2003 0.0134 0.8423 -0.0034 0.0000 0.0000 0.0130 0.0000 0.0000 0.0192 0.0145 ( 63.16%) -0.7947* H 15 s(100.00%) -1.0000 -0.0012 52. (0.00610) BD*( 1) C 1- H 16 ( 37.75%) 0.6144* C 1 s( 23.92%)p 3.18( 76.00%)d 0.00( 0.08%) 0.0000 -0.4891 -0.0004 -0.0008 0.4788 0.0076 -0.1760 0.0163 -0.7067 -0.0024 0.0064 0.0204 -0.0119 -0.0061 -0.0142 ( 62.25%) -0.7890* H 16 s(100.00%) -1.0000 -0.0007 53. (0.00610) BD*( 1) C 1- H 17 ( 37.75%) 0.6144* C 1 s( 23.92%)p 3.18( 76.00%)d 0.00( 0.08%) 0.0000 -0.4891 -0.0004 -0.0008 0.4788 0.0076 -0.1760 0.0163 0.7067 0.0024 0.0064 -0.0204 0.0119 -0.0061 -0.0142 ( 62.25%) -0.7890* H 17 s(100.00%) -1.0000 -0.0007 54. (0.06816) BD*( 1) C 2- C 3 ( 52.73%) 0.7261* C 2 s( 34.68%)p 1.88( 65.26%)d 0.00( 0.06%) 0.0000 0.5887 0.0152 -0.0026 -0.0373 0.0064 0.8069 -0.0104 0.0000 0.0000 -0.0044 0.0000 0.0000 -0.0222 -0.0098 ( 47.27%) -0.6875* C 3 s( 31.01%)p 2.22( 68.94%)d 0.00( 0.05%) 0.0000 0.5568 0.0071 0.0021 0.0351 0.0020 -0.8295 0.0131 0.0000 0.0000 -0.0018 0.0000 0.0000 -0.0180 -0.0126 55. (0.00965) BD*( 1) C 2- O 14 ( 65.91%) 0.8119* C 2 s( 30.70%)p 2.25( 69.14%)d 0.01( 0.17%) 0.0000 0.5524 -0.0425 0.0051 0.7420 0.0573 -0.3686 -0.0405 0.0000 0.0000 -0.0289 0.0000 0.0000 0.0234 -0.0167 ( 34.09%) -0.5838* O 14 s( 42.40%)p 1.35( 57.30%)d 0.01( 0.29%) 0.0000 0.6511 -0.0101 0.0010 -0.6749 0.0102 0.3427 -0.0031 0.0000 0.0000 -0.0395 0.0000 0.0000 0.0280 -0.0244 56. (0.12772) BD*( 2) C 2- O 14 ( 66.39%) 0.8148* C 2 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0308 0.0000 0.0433 -0.0191 0.0000 0.0000 ( 33.61%) -0.5797* O 14 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0128 0.0000 -0.0474 0.0243 0.0000 0.0000 57. (0.02173) BD*( 1) C 3- C 4 ( 49.22%) 0.7016* C 3 s( 34.81%)p 1.87( 65.14%)d 0.00( 0.05%) 0.0000 -0.5899 0.0086 0.0015 0.7195 0.0142 -0.3653 0.0086 0.0000 0.0000 0.0145 0.0000 0.0000 -0.0096 0.0140 ( 50.78%) -0.7126* C 4 s( 35.49%)p 1.82( 64.45%)d 0.00( 0.06%) 0.0000 -0.5957 0.0046 -0.0027 -0.6893 0.0050 0.4109 0.0216 0.0000 0.0000 0.0163 0.0000 0.0000 -0.0113 0.0159 58. (0.36929) BD*( 2) C 3- C 4 ( 47.39%) 0.6884* C 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9999 0.0032 0.0000 0.0106 -0.0098 0.0000 0.0000 ( 52.61%) -0.7254* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9998 0.0056 0.0000 -0.0205 0.0001 0.0000 0.0000 59. (0.02057) BD*( 1) C 3- C 8 ( 48.84%) 0.6988* C 3 s( 34.14%)p 1.93( 65.81%)d 0.00( 0.05%) 0.0000 -0.5843 0.0048 0.0010 -0.6930 -0.0123 -0.4215 0.0065 0.0000 0.0000 -0.0153 0.0000 0.0000 -0.0070 0.0140 ( 51.16%) -0.7153* C 8 s( 34.83%)p 1.87( 65.10%)d 0.00( 0.07%) 0.0000 -0.5901 0.0052 -0.0028 0.6767 -0.0066 0.4388 0.0217 0.0000 0.0000 -0.0168 0.0000 0.0000 -0.0108 0.0162 60. (0.01574) BD*( 1) C 4- C 5 ( 50.13%) 0.7080* C 4 s( 35.64%)p 1.80( 64.30%)d 0.00( 0.06%) 0.0000 0.5969 -0.0099 -0.0002 -0.0388 -0.0338 0.8001 0.0118 0.0000 0.0000 0.0011 0.0000 0.0000 -0.0188 -0.0154 ( 49.87%) -0.7062* C 5 s( 35.63%)p 1.80( 64.30%)d 0.00( 0.07%) 0.0000 0.5969 -0.0075 -0.0017 0.0044 -0.0370 -0.8009 -0.0134 0.0000 0.0000 -0.0041 0.0000 0.0000 -0.0191 -0.0168 61. (0.01266) BD*( 1) C 4- H 13 ( 37.58%) 0.6130* C 4 s( 28.78%)p 2.47( 71.15%)d 0.00( 0.08%) 0.0000 -0.5363 -0.0117 0.0020 0.7225 -0.0040 0.4351 -0.0128 0.0000 0.0000 -0.0195 0.0000 0.0000 -0.0110 0.0160 ( 62.42%) -0.7901* H 13 s(100.00%) -1.0000 -0.0011 62. (0.02432) BD*( 1) C 5- C 6 ( 50.80%) 0.7127* C 5 s( 34.81%)p 1.87( 65.11%)d 0.00( 0.07%) 0.0000 -0.5899 0.0146 0.0009 -0.6734 0.0046 -0.4430 -0.0380 0.0000 0.0000 -0.0178 0.0000 0.0000 -0.0111 0.0167 ( 49.20%) -0.7014* C 6 s( 39.21%)p 1.55( 60.73%)d 0.00( 0.06%) 0.0000 -0.6262 0.0080 -0.0010 0.6975 0.0260 0.3463 -0.0107 0.0000 0.0000 -0.0163 0.0000 0.0000 -0.0096 0.0158 63. (0.38022) BD*( 2) C 5- C 6 ( 51.71%) 0.7191* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0060 0.0000 0.0215 -0.0012 0.0000 0.0000 ( 48.29%) -0.6949* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0039 0.0000 -0.0108 -0.0120 0.0000 0.0000 64. (0.01274) BD*( 1) C 5- H 12 ( 36.86%) 0.6071* C 5 s( 29.48%)p 2.39( 70.45%)d 0.00( 0.07%) 0.0000 -0.5427 -0.0160 -0.0024 0.7376 -0.0101 -0.4002 0.0119 0.0000 0.0000 0.0187 0.0000 0.0000 -0.0109 0.0160 ( 63.14%) -0.7946* H 12 s(100.00%) -1.0000 -0.0016 65. (0.02485) BD*( 1) C 6- C 7 ( 49.07%) 0.7005* C 6 s( 39.21%)p 1.55( 60.73%)d 0.00( 0.06%) 0.0000 0.6261 -0.0073 0.0011 0.7149 0.0250 -0.3090 0.0125 0.0000 0.0000 -0.0152 0.0000 0.0000 0.0111 -0.0158 ( 50.93%) -0.7137* C 7 s( 34.60%)p 1.89( 65.32%)d 0.00( 0.07%) 0.0000 0.5880 -0.0153 -0.0009 -0.6965 0.0025 0.4082 0.0385 0.0000 0.0000 -0.0167 0.0000 0.0000 0.0130 -0.0167 66. (0.03136) BD*( 1) C 6-Br 11 ( 50.82%) 0.7129* C 6 s( 21.54%)p 3.64( 78.32%)d 0.01( 0.14%) 0.0000 0.4637 0.0184 -0.0027 -0.0233 0.0012 0.8841 -0.0327 0.0000 0.0000 -0.0017 0.0000 0.0000 -0.0309 -0.0206 ( 49.18%) -0.7013*Br 11 s( 13.43%)p 6.41( 86.03%)d 0.04( 0.54%) 0.0000 0.0000 0.0000 -0.3632 0.0490 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0245 0.0014 0.0000 0.0000 -0.9256 -0.0539 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0634 0.0000 -0.0375 67. (0.01506) BD*( 1) C 7- C 8 ( 49.63%) 0.7045* C 7 s( 35.82%)p 1.79( 64.11%)d 0.00( 0.07%) 0.0000 -0.5985 0.0061 0.0021 -0.0367 -0.0369 0.7990 0.0105 0.0000 0.0000 -0.0022 0.0000 0.0000 0.0194 0.0166 ( 50.37%) -0.7097* C 8 s( 35.70%)p 1.80( 64.24%)d 0.00( 0.06%) 0.0000 -0.5974 0.0112 -0.0004 -0.0018 -0.0355 -0.8006 -0.0130 0.0000 0.0000 0.0032 0.0000 0.0000 0.0191 0.0154 68. (0.27884) BD*( 2) C 7- C 8 ( 47.70%) 0.6907* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9996 0.0148 0.0000 0.0130 0.0181 0.0000 0.0000 ( 52.30%) -0.7232* C 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0066 0.0000 0.0119 -0.0199 0.0000 0.0000 69. (0.01315) BD*( 1) C 7- H 10 ( 36.79%) 0.6066* C 7 s( 29.50%)p 2.39( 70.43%)d 0.00( 0.07%) 0.0000 -0.5429 -0.0155 -0.0026 -0.7148 0.0084 -0.4394 0.0133 0.0000 0.0000 -0.0198 0.0000 0.0000 -0.0087 0.0160 ( 63.21%) -0.7950* H 10 s(100.00%) -1.0000 -0.0018 70. (0.01564) BD*( 1) C 8- H 9 ( 36.35%) 0.6029* C 8 s( 29.39%)p 2.40( 70.54%)d 0.00( 0.07%) 0.0000 -0.5420 -0.0128 0.0025 -0.7353 0.0096 0.4057 -0.0089 0.0000 0.0000 0.0187 0.0000 0.0000 -0.0111 0.0156 ( 63.65%) -0.7978* H 9 s(100.00%) -1.0000 -0.0038 71. (0.00137) RY ( 1) C 1 s( 0.15%)p99.99( 93.21%)d42.87( 6.63%) 0.0000 0.0078 -0.0259 0.0285 -0.0063 -0.5710 0.0216 0.7782 0.0000 0.0000 0.0219 0.0000 0.0000 -0.2535 -0.0395 72. (0.00070) RY ( 2) C 1 s( 32.49%)p 1.66( 53.99%)d 0.42( 13.52%) 0.0000 -0.0135 0.5694 0.0238 0.0056 -0.5515 0.0019 -0.4855 0.0000 0.0000 0.2352 0.0000 0.0000 -0.2824 -0.0094 73. (0.00030) RY ( 3) C 1 s( 0.00%)p 1.00( 40.14%)d 1.49( 59.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0161 0.6334 0.0000 0.7468 0.2021 0.0000 0.0000 74. (0.00010) RY ( 4) C 1 s( 18.99%)p 2.19( 41.62%)d 2.07( 39.39%) 0.0000 0.0126 0.4154 -0.1311 -0.0179 0.5735 -0.0045 0.2950 0.0000 0.0000 0.4720 0.0000 0.0000 -0.4103 0.0522 75. (0.00001) RY ( 5) C 1 s( 0.00%)p 1.00( 14.23%)d 6.03( 85.77%) 76. (0.00001) RY ( 6) C 1 s( 21.08%)p 0.08( 1.74%)d 3.66( 77.18%) 77. (0.00001) RY ( 7) C 1 s( 47.94%)p 0.07( 3.34%)d 1.02( 48.73%) 78. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00( 45.74%)d 1.19( 54.26%) 79. (0.00000) RY ( 9) C 1 s( 70.04%)p 0.07( 5.04%)d 0.36( 24.93%) 80. (0.00000) RY (10) C 1 s( 9.35%)p 0.13( 1.21%)d 9.57( 89.44%) 81. (0.01628) RY ( 1) C 2 s( 13.22%)p 6.55( 86.55%)d 0.02( 0.23%) 0.0000 0.0562 0.3564 0.0453 0.0450 -0.8504 -0.0337 0.3731 0.0000 0.0000 -0.0429 0.0000 0.0000 0.0191 -0.0110 82. (0.00530) RY ( 2) C 2 s( 0.23%)p99.99( 53.48%)d99.99( 46.29%) 0.0000 0.0118 -0.0183 0.0427 -0.0047 0.2976 -0.0188 0.6678 0.0000 0.0000 -0.4178 0.0000 0.0000 -0.5364 0.0236 83. (0.00207) RY ( 3) C 2 s( 0.00%)p 1.00( 47.97%)d 1.08( 52.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0554 0.6904 0.0000 -0.6527 0.3070 0.0000 0.0000 84. (0.00181) RY ( 4) C 2 s( 2.41%)p18.86( 45.53%)d21.56( 52.05%) 0.0000 0.0084 0.1502 0.0389 0.0173 0.3170 0.0150 0.5952 0.0000 0.0000 0.4489 0.0000 0.0000 0.5648 0.0023 85. (0.00076) RY ( 5) C 2 s( 39.35%)p 0.12( 4.74%)d 1.42( 55.90%) 0.0000 -0.0010 0.6224 -0.0783 0.0426 0.1599 -0.0238 -0.1396 0.0000 0.0000 0.5315 0.0000 0.0000 -0.5258 0.0059 86. (0.00060) RY ( 6) C 2 s( 0.00%)p 1.00( 18.90%)d 4.29( 81.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0054 -0.4347 0.0000 -0.0361 0.8999 0.0000 0.0000 87. (0.00022) RY ( 7) C 2 s( 72.94%)p 0.03( 2.10%)d 0.34( 24.97%) 0.0000 0.0061 -0.4155 0.7461 0.0009 -0.1326 0.0011 0.0583 0.0000 0.0000 0.4059 0.0000 0.0000 -0.2502 -0.1493 88. (0.00005) RY ( 8) C 2 s( 68.00%)p 0.11( 7.58%)d 0.36( 24.43%) 89. (0.00004) RY ( 9) C 2 s( 0.00%)p 1.00( 33.35%)d 2.00( 66.65%) 90. (0.00000) RY (10) C 2 s( 4.05%)p 0.03( 0.10%)d23.69( 95.85%) 91. (0.00505) RY ( 1) C 3 s( 0.84%)p99.99( 94.77%)d 5.24( 4.40%) 0.0000 0.0012 0.0903 -0.0154 -0.0139 0.7274 0.0172 0.6466 0.0000 0.0000 -0.0950 0.0000 0.0000 -0.1868 -0.0064 92. (0.00473) RY ( 2) C 3 s( 3.48%)p26.49( 92.30%)d 1.21( 4.22%) 0.0000 0.0001 0.1867 -0.0013 -0.0088 0.6452 -0.0125 -0.7117 0.0000 0.0000 -0.0900 0.0000 0.0000 0.1838 0.0176 93. (0.00072) RY ( 3) C 3 s( 78.84%)p 0.02( 1.66%)d 0.25( 19.49%) 0.0000 0.0048 0.8869 -0.0425 -0.0098 -0.1208 0.0114 0.0428 0.0000 0.0000 0.4264 0.0000 0.0000 -0.1062 0.0428 94. (0.00066) RY ( 4) C 3 s( 0.00%)p 1.00( 0.81%)d99.99( 99.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0119 0.0893 0.0000 0.9897 -0.1111 0.0000 0.0000 95. (0.00055) RY ( 5) C 3 s( 0.00%)p 1.00( 97.12%)d 0.03( 2.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0033 0.9855 0.0000 -0.1040 -0.1341 0.0000 0.0000 96. (0.00024) RY ( 6) C 3 s( 0.00%)p 1.00( 2.09%)d46.85( 97.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0081 0.1443 0.0000 0.0976 0.9847 0.0000 0.0000 97. (0.00012) RY ( 7) C 3 s( 20.33%)p 0.20( 4.16%)d 3.71( 75.50%) 0.0000 0.0027 0.3818 -0.2399 0.0208 -0.1928 0.0044 0.0633 0.0000 0.0000 -0.8594 0.0000 0.0000 0.1062 0.0716 98. (0.00006) RY ( 8) C 3 s( 64.03%)p 0.05( 2.96%)d 0.52( 33.00%) 99. (0.00003) RY ( 9) C 3 s( 29.90%)p 0.14( 4.25%)d 2.20( 65.85%) 100. (0.00000) RY (10) C 3 s( 2.61%)p 0.00( 0.00%)d37.37( 97.39%) 101. (0.00431) RY ( 1) C 4 s( 0.08%)p99.99( 92.65%)d93.89( 7.27%) 0.0000 -0.0161 0.0163 0.0158 -0.0209 -0.8601 -0.0204 -0.4311 0.0000 0.0000 -0.2415 0.0000 0.0000 -0.1146 0.0357 102. (0.00185) RY ( 2) C 4 s( 0.50%)p99.99( 96.71%)d 5.57( 2.79%) 0.0000 -0.0097 0.0661 0.0235 0.0184 -0.4410 -0.0186 0.8786 0.0000 0.0000 -0.0618 0.0000 0.0000 0.1540 0.0189 103. (0.00074) RY ( 3) C 4 s( 0.00%)p 1.00( 5.62%)d16.78( 94.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0094 -0.2370 0.0000 -0.5219 0.8194 0.0000 0.0000 104. (0.00042) RY ( 4) C 4 s( 0.00%)p 1.00( 86.32%)d 0.16( 13.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0027 0.9291 0.0000 0.1248 0.3482 0.0000 0.0000 105. (0.00011) RY ( 5) C 4 s( 93.53%)p 0.01( 1.33%)d 0.05( 5.14%) 0.0000 0.0064 0.8473 0.4661 0.0019 0.1018 0.0143 -0.0521 0.0000 0.0000 -0.2029 0.0000 0.0000 0.0649 0.0778 106. (0.00010) RY ( 6) C 4 s( 6.89%)p 0.33( 2.26%)d13.18( 90.84%) 107. (0.00003) RY ( 7) C 4 s( 66.43%)p 0.04( 2.38%)d 0.47( 31.19%) 108. (0.00002) RY ( 8) C 4 s( 31.13%)p 0.15( 4.63%)d 2.06( 64.24%) 109. (0.00001) RY ( 9) C 4 s( 0.00%)p 1.00( 8.10%)d11.35( 91.90%) 110. (0.00000) RY (10) C 4 s( 1.53%)p 0.09( 0.14%)d64.12( 98.32%) 111. (0.00526) RY ( 1) C 5 s( 0.10%)p99.99( 94.96%)d48.04( 4.93%) 0.0000 0.0177 0.0251 0.0090 0.0364 0.6888 -0.0086 -0.6883 0.0000 0.0000 -0.1827 0.0000 0.0000 0.1241 -0.0238 112. (0.00271) RY ( 2) C 5 s( 0.50%)p99.99( 97.35%)d 4.34( 2.15%) 0.0000 0.0073 0.0700 0.0031 -0.0121 0.6795 -0.0369 0.7144 0.0000 0.0000 -0.1424 0.0000 0.0000 -0.0345 -0.0067 113. (0.00083) RY ( 3) C 5 s( 0.00%)p 1.00( 64.94%)d 0.54( 35.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0026 0.8059 0.0000 0.3704 0.4619 0.0000 0.0000 114. (0.00044) RY ( 4) C 5 s( 84.12%)p 0.00( 0.25%)d 0.19( 15.63%) 0.0000 0.0026 0.8945 -0.2023 0.0142 -0.0461 -0.0131 0.0066 0.0000 0.0000 0.1637 0.0000 0.0000 0.3597 -0.0111 115. (0.00040) RY ( 5) C 5 s( 0.00%)p 1.00( 31.28%)d 2.20( 68.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0072 -0.5593 0.0000 0.2200 0.7992 0.0000 0.0000 116. (0.00010) RY ( 6) C 5 s( 16.39%)p 0.12( 1.96%)d 4.98( 81.64%) 0.0000 0.0011 0.3166 -0.2524 0.0226 -0.1175 0.0226 -0.0692 0.0000 0.0000 -0.6082 0.0000 0.0000 -0.6642 0.0730 117. (0.00005) RY ( 7) C 5 s( 93.26%)p 0.00( 0.13%)d 0.07( 6.61%) 118. (0.00003) RY ( 8) C 5 s( 0.00%)p 1.00( 3.82%)d25.17( 96.18%) 119. (0.00002) RY ( 9) C 5 s( 5.48%)p 1.00( 5.45%)d16.25( 89.07%) 120. (0.00000) RY (10) C 5 s( 0.22%)p 0.07( 0.01%)d99.99( 99.76%) 121. (0.00628) RY ( 1) C 6 s( 0.00%)p 1.00( 96.07%)d 0.04( 3.93%) 0.0000 0.0001 0.0015 0.0004 -0.0397 0.9789 -0.0013 0.0301 0.0000 0.0000 -0.1979 0.0000 0.0000 0.0120 0.0004 122. (0.00587) RY ( 2) C 6 s( 0.17%)p99.99( 91.56%)d49.93( 8.27%) 0.0000 0.0026 0.0243 0.0326 -0.0013 -0.0297 0.0447 0.9554 0.0000 0.0000 0.0163 0.0000 0.0000 0.2827 0.0505 123. (0.00199) RY ( 3) C 6 s( 0.00%)p 1.00( 56.39%)d 0.77( 43.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0114 0.7508 0.0000 -0.0568 -0.6579 0.0000 0.0000 124. (0.00080) RY ( 4) C 6 s( 0.00%)p 1.00( 0.22%)d99.99( 99.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0102 0.0458 0.0000 0.9983 -0.0341 0.0000 0.0000 125. (0.00040) RY ( 5) C 6 s( 0.06%)p64.10( 3.98%)d99.99( 95.96%) 0.0000 0.0001 0.0245 0.0046 -0.0146 -0.1988 -0.0007 -0.0076 0.0000 0.0000 -0.9779 0.0000 0.0000 0.0582 0.0027 126. (0.00032) RY ( 6) C 6 s( 60.75%)p 0.07( 4.07%)d 0.58( 35.18%) 0.0000 0.0072 0.7553 0.1922 0.0002 0.0089 -0.0023 -0.2015 0.0000 0.0000 0.0533 0.0000 0.0000 0.5568 0.1974 127. (0.00008) RY ( 7) C 6 s( 39.31%)p 0.10( 4.04%)d 1.44( 56.65%) 128. (0.00004) RY ( 8) C 6 s( 94.56%)p 0.01( 0.50%)d 0.05( 4.94%) 129. (0.00002) RY ( 9) C 6 s( 0.00%)p 1.00( 43.42%)d 1.30( 56.58%) 130. (0.00000) RY (10) C 6 s( 5.19%)p 0.00( 0.00%)d18.26( 94.81%) 131. (0.00514) RY ( 1) C 7 s( 0.15%)p99.99( 94.89%)d33.88( 4.96%) 0.0000 0.0175 0.0330 0.0082 -0.0371 -0.6155 -0.0089 -0.7541 0.0000 0.0000 0.1932 0.0000 0.0000 0.1076 -0.0266 132. (0.00252) RY ( 2) C 7 s( 0.37%)p99.99( 96.77%)d 7.83( 2.87%) 0.0000 0.0078 0.0593 0.0093 0.0132 -0.7421 -0.0350 0.6446 0.0000 0.0000 0.1636 0.0000 0.0000 -0.0425 -0.0105 133. (0.00079) RY ( 3) C 7 s( 0.00%)p 1.00( 57.45%)d 0.74( 42.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0155 0.7578 0.0000 -0.3951 0.5190 0.0000 0.0000 134. (0.00041) RY ( 4) C 7 s( 87.29%)p 0.01( 0.44%)d 0.14( 12.28%) 0.0000 0.0017 0.9062 -0.2272 -0.0149 0.0585 -0.0115 0.0247 0.0000 0.0000 -0.0606 0.0000 0.0000 0.3445 -0.0199 135. (0.00033) RY ( 5) C 7 s( 0.00%)p 1.00( 38.25%)d 1.61( 61.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0023 -0.6185 0.0000 -0.1821 0.7644 0.0000 0.0000 136. (0.00013) RY ( 6) C 7 s( 11.61%)p 0.20( 2.34%)d 7.41( 86.05%) 0.0000 -0.0015 0.2436 -0.2382 -0.0237 0.1390 0.0223 -0.0547 0.0000 0.0000 0.5939 0.0000 0.0000 -0.7124 0.0188 137. (0.00005) RY ( 7) C 7 s( 96.46%)p 0.00( 0.16%)d 0.04( 3.38%) 138. (0.00003) RY ( 8) C 7 s( 0.00%)p 1.00( 4.34%)d22.03( 95.66%) 139. (0.00002) RY ( 9) C 7 s( 4.06%)p 1.35( 5.50%)d22.26( 90.44%) 140. (0.00000) RY (10) C 7 s( 0.15%)p 0.27( 0.04%)d99.99( 99.81%) 141. (0.00548) RY ( 1) C 8 s( 0.02%)p99.99( 95.40%)d99.99( 4.58%) 0.0000 0.0119 0.0050 -0.0083 -0.0275 -0.6483 0.0099 0.7299 0.0000 0.0000 -0.1735 0.0000 0.0000 0.1222 -0.0268 142. (0.00303) RY ( 2) C 8 s( 0.59%)p99.99( 96.89%)d 4.27( 2.52%) 0.0000 -0.0131 0.0711 0.0258 -0.0030 0.7186 -0.0304 0.6721 0.0000 0.0000 0.1552 0.0000 0.0000 0.0250 0.0214 143. (0.00070) RY ( 3) C 8 s( 0.00%)p 1.00( 16.89%)d 4.92( 83.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0130 -0.4108 0.0000 0.4573 0.7887 0.0000 0.0000 144. (0.00032) RY ( 4) C 8 s( 0.00%)p 1.00( 72.12%)d 0.39( 27.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0061 0.8492 0.0000 -0.1229 0.5135 0.0000 0.0000 145. (0.00018) RY ( 5) C 8 s( 80.67%)p 0.02( 1.33%)d 0.22( 18.01%) 0.0000 0.0073 0.8287 0.3462 -0.0036 -0.0816 0.0224 -0.0781 0.0000 0.0000 0.2106 0.0000 0.0000 0.3463 0.1257 146. (0.00011) RY ( 6) C 8 s( 18.94%)p 0.02( 0.42%)d 4.26( 80.63%) 0.0000 0.0001 0.3266 0.2876 -0.0144 0.0307 -0.0181 0.0525 0.0000 0.0000 -0.4459 0.0000 0.0000 -0.7794 0.0040 147. (0.00003) RY ( 7) C 8 s( 53.88%)p 0.04( 2.32%)d 0.81( 43.80%) 148. (0.00002) RY ( 8) C 8 s( 42.55%)p 0.09( 3.68%)d 1.26( 53.77%) 149. (0.00000) RY ( 9) C 8 s( 0.00%)p 1.00( 11.04%)d 8.06( 88.96%) 150. (0.00000) RY (10) C 8 s( 3.43%)p 0.02( 0.07%)d28.12( 96.50%) 151. (0.00179) RY ( 1) H 9 s(100.00%) -0.0038 1.0000 152. (0.00101) RY ( 1) H 10 s(100.00%) -0.0018 1.0000 153. (0.00248) RY ( 1)Br 11 s( 0.00%)p 1.00( 19.78%)d 4.05( 80.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0113 -0.4447 0.0000 0.0000 0.0000 -0.0198 0.0000 0.8954 0.0000 0.0000 0.0000 0.0000 154. (0.00112) RY ( 2)Br 11 s( 0.00%)p 1.00( 40.46%)d 1.47( 59.54%) 0.0000 0.0000 0.0000 0.0003 0.0053 0.0011 -0.0002 0.0000 0.0000 0.0000 -0.0020 0.6360 0.0000 0.0000 0.0011 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7709 0.0000 0.0000 0.0000 0.0000 0.0000 0.0340 0.0000 -0.0014 155. (0.00044) RY ( 3)Br 11 s( 13.56%)p 4.67( 63.32%)d 1.71( 23.13%) 0.0000 0.0000 0.0000 0.0238 0.3411 -0.1360 0.0122 0.0027 0.0000 0.0000 -0.0025 0.0150 0.0000 0.0000 0.0912 -0.7903 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3209 0.0000 -0.3581 156. (0.00008) RY ( 4)Br 11 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 157. (0.00006) RY ( 5)Br 11 s( 11.02%)p 0.34( 3.74%)d 7.74( 85.24%) 158. (0.00002) RY ( 6)Br 11 s( 1.88%)p27.76( 52.21%)d24.41( 45.91%) 159. (0.00002) RY ( 7)Br 11 s( 21.62%)p 0.90( 19.41%)d 2.73( 58.97%) 160. (0.00001) RY ( 8)Br 11 s( 0.00%)p 1.00( 80.18%)d 0.25( 19.82%) 161. (0.00001) RY ( 9)Br 11 s( 73.34%)p 0.29( 21.02%)d 0.08( 5.63%) 162. (0.00001) RY (10)Br 11 s( 80.12%)p 0.01( 0.55%)d 0.24( 19.34%) 163. (0.00000) RY (11)Br 11 s( 98.63%)p 0.00( 0.04%)d 0.01( 1.33%) 164. (0.00000) RY (12)Br 11 s( 99.65%)p 0.00( 0.00%)d 0.00( 0.35%) 165. (0.00102) RY ( 1) H 12 s(100.00%) -0.0016 1.0000 166. (0.00081) RY ( 1) H 13 s(100.00%) -0.0011 1.0000 167. (0.00207) RY ( 1) O 14 s( 0.07%)p99.99( 98.33%)d24.62( 1.61%) 0.0000 -0.0010 0.0233 0.0105 -0.0024 0.4735 -0.0072 0.8712 0.0000 0.0000 0.0740 0.0000 0.0000 0.1016 0.0162 168. (0.00034) RY ( 2) O 14 s( 0.00%)p 1.00( 95.26%)d 0.05( 4.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0222 0.9758 0.0000 0.1048 -0.1907 0.0000 0.0000 169. (0.00015) RY ( 3) O 14 s( 42.91%)p 0.97( 41.51%)d 0.36( 15.59%) 0.0000 0.0125 0.6419 0.1299 -0.0259 -0.5846 0.0184 0.2689 0.0000 0.0000 0.3720 0.0000 0.0000 -0.0334 0.1281 170. (0.00005) RY ( 4) O 14 s( 53.56%)p 0.69( 36.97%)d 0.18( 9.47%) 171. (0.00004) RY ( 5) O 14 s( 76.86%)p 0.02( 1.48%)d 0.28( 21.66%) 172. (0.00002) RY ( 6) O 14 s( 6.74%)p 2.04( 13.77%)d11.79( 79.49%) 173. (0.00001) RY ( 7) O 14 s( 0.00%)p 1.00( 1.24%)d79.68( 98.76%) 174. (0.00000) RY ( 8) O 14 s( 0.00%)p 1.00( 3.78%)d25.45( 96.22%) 175. (0.00000) RY ( 9) O 14 s( 4.66%)p 0.06( 0.28%)d20.40( 95.06%) 176. (0.00000) RY (10) O 14 s( 15.24%)p 0.54( 8.16%)d 5.03( 76.60%) 177. (0.00150) RY ( 1) H 15 s(100.00%) -0.0012 1.0000 178. (0.00073) RY ( 1) H 16 s(100.00%) -0.0007 1.0000 179. (0.00073) RY ( 1) H 17 s(100.00%) -0.0007 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 25. LP ( 2)Br 11 -- -- 90.0 0.9 -- -- -- -- 26. LP ( 3)Br 11 -- -- 178.8 271.0 -- -- -- -- 27. LP ( 1) O 14 -- -- 90.0 331.4 -- -- -- -- 28. LP ( 2) O 14 -- -- 90.0 62.9 -- -- -- -- 29. BD ( 1) C 1- C 2 90.0 32.8 -- -- -- 90.0 214.7 1.8 33. BD ( 1) C 2- C 3 90.0 93.9 -- -- -- 90.0 272.8 1.1 35. BD ( 2) C 2- O 14 90.0 333.5 178.1 335.9 88.1 0.6 152.7 89.4 36. BD ( 1) C 3- C 4 90.0 151.0 90.0 153.0 2.0 90.0 329.7 1.3 37. BD ( 2) C 3- C 4 90.0 151.0 0.6 142.1 89.4 0.7 350.0 89.4 38. BD ( 1) C 3- C 8 90.0 32.1 90.0 30.9 1.2 -- -- -- 39. BD ( 1) C 4- C 5 90.0 91.8 90.0 93.1 1.3 90.0 270.7 1.1 41. BD ( 1) C 5- C 6 90.0 30.8 90.0 33.5 2.7 90.0 207.2 3.6 42. BD ( 2) C 5- C 6 90.0 30.8 0.7 4.7 89.4 0.6 217.1 89.4 44. BD ( 1) C 6- C 7 90.0 332.2 90.0 335.8 3.7 90.0 149.4 2.7 46. BD ( 1) C 7- C 8 90.0 271.1 90.0 272.2 1.1 90.0 89.7 1.4 47. BD ( 2) C 7- C 8 90.0 271.1 179.3 242.7 89.4 179.2 112.0 89.3 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 24. LP ( 1)Br 11 62. BD*( 1) C 5- C 6 0.59 1.24 0.024 24. LP ( 1)Br 11 65. BD*( 1) C 6- C 7 0.60 1.24 0.024 24. LP ( 1)Br 11 122. RY ( 2) C 6 1.12 1.82 0.040 25. LP ( 2)Br 11 62. BD*( 1) C 5- C 6 2.97 0.84 0.045 25. LP ( 2)Br 11 65. BD*( 1) C 6- C 7 2.97 0.84 0.045 25. LP ( 2)Br 11 121. RY ( 1) C 6 1.18 1.10 0.032 26. LP ( 3)Br 11 63. BD*( 2) C 5- C 6 11.86 0.29 0.053 26. LP ( 3)Br 11 123. RY ( 3) C 6 0.78 1.40 0.030 27. LP ( 1) O 14 50. BD*( 1) C 1- C 2 1.11 0.93 0.029 27. LP ( 1) O 14 54. BD*( 1) C 2- C 3 1.58 0.97 0.035 27. LP ( 1) O 14 81. RY ( 1) C 2 11.26 1.36 0.110 27. LP ( 1) O 14 171. RY ( 5) O 14 0.53 3.66 0.039 28. LP ( 2) O 14 50. BD*( 1) C 1- C 2 20.77 0.64 0.103 28. LP ( 2) O 14 54. BD*( 1) C 2- C 3 20.51 0.68 0.106 28. LP ( 2) O 14 70. BD*( 1) C 8- H 9 0.53 0.73 0.018 28. LP ( 2) O 14 82. RY ( 2) C 2 2.22 1.83 0.057 28. LP ( 2) O 14 84. RY ( 4) C 2 2.12 2.02 0.058 29. BD ( 1) C 1- C 2 59. BD*( 1) C 3- C 8 1.99 1.12 0.042 29. BD ( 1) C 1- C 2 91. RY ( 1) C 3 1.31 1.75 0.043 29. BD ( 1) C 1- C 2 92. RY ( 2) C 3 0.69 1.83 0.032 29. BD ( 1) C 1- C 2 167. RY ( 1) O 14 0.77 1.73 0.033 30. BD ( 1) C 1- H 15 54. BD*( 1) C 2- C 3 3.70 0.91 0.052 30. BD ( 1) C 1- H 15 55. BD*( 1) C 2- O 14 1.12 1.07 0.031 31. BD ( 1) C 1- H 16 55. BD*( 1) C 2- O 14 1.47 1.08 0.036 31. BD ( 1) C 1- H 16 56. BD*( 2) C 2- O 14 4.83 0.51 0.044 32. BD ( 1) C 1- H 17 55. BD*( 1) C 2- O 14 1.47 1.08 0.036 32. BD ( 1) C 1- H 17 56. BD*( 2) C 2- O 14 4.83 0.51 0.044 33. BD ( 1) C 2- C 3 51. BD*( 1) C 1- H 15 0.79 1.04 0.025 33. BD ( 1) C 2- C 3 57. BD*( 1) C 3- C 4 1.43 1.14 0.036 33. BD ( 1) C 2- C 3 59. BD*( 1) C 3- C 8 1.31 1.13 0.034 33. BD ( 1) C 2- C 3 60. BD*( 1) C 4- C 5 1.76 1.14 0.040 33. BD ( 1) C 2- C 3 67. BD*( 1) C 7- C 8 1.98 1.15 0.043 33. BD ( 1) C 2- C 3 71. RY ( 1) C 1 0.61 1.44 0.027 33. BD ( 1) C 2- C 3 101. RY ( 1) C 4 0.83 1.84 0.035 33. BD ( 1) C 2- C 3 141. RY ( 1) C 8 1.45 1.79 0.046 33. BD ( 1) C 2- C 3 167. RY ( 1) O 14 0.81 1.75 0.034 34. BD ( 1) C 2- O 14 54. BD*( 1) C 2- C 3 0.59 1.33 0.025 34. BD ( 1) C 2- O 14 57. BD*( 1) C 3- C 4 1.03 1.46 0.035 35. BD ( 2) C 2- O 14 52. BD*( 1) C 1- H 16 1.54 0.80 0.031 35. BD ( 2) C 2- O 14 53. BD*( 1) C 1- H 17 1.54 0.80 0.031 35. BD ( 2) C 2- O 14 58. BD*( 2) C 3- C 4 6.13 0.39 0.044 36. BD ( 1) C 3- C 4 54. BD*( 1) C 2- C 3 1.40 1.03 0.034 36. BD ( 1) C 3- C 4 55. BD*( 1) C 2- O 14 1.16 1.20 0.033 36. BD ( 1) C 3- C 4 59. BD*( 1) C 3- C 8 2.61 1.16 0.049 36. BD ( 1) C 3- C 4 60. BD*( 1) C 4- C 5 1.90 1.17 0.042 36. BD ( 1) C 3- C 4 61. BD*( 1) C 4- H 13 1.24 1.05 0.032 36. BD ( 1) C 3- C 4 64. BD*( 1) C 5- H 12 1.79 1.06 0.039 36. BD ( 1) C 3- C 4 70. BD*( 1) C 8- H 9 1.63 1.08 0.037 36. BD ( 1) C 3- C 4 111. RY ( 1) C 5 0.65 1.77 0.030 36. BD ( 1) C 3- C 4 112. RY ( 2) C 5 1.44 1.33 0.039 36. BD ( 1) C 3- C 4 141. RY ( 1) C 8 0.85 1.82 0.035 37. BD ( 2) C 3- C 4 56. BD*( 2) C 2- O 14 20.24 0.28 0.067 37. BD ( 2) C 3- C 4 58. BD*( 2) C 3- C 4 0.51 0.28 0.011 37. BD ( 2) C 3- C 4 63. BD*( 2) C 5- C 6 20.84 0.26 0.066 37. BD ( 2) C 3- C 4 68. BD*( 2) C 7- C 8 20.90 0.29 0.069 37. BD ( 2) C 3- C 4 83. RY ( 3) C 2 0.52 1.64 0.026 37. BD ( 2) C 3- C 4 115. RY ( 5) C 5 1.25 1.75 0.042 37. BD ( 2) C 3- C 4 143. RY ( 3) C 8 0.99 1.97 0.039 38. BD ( 1) C 3- C 8 50. BD*( 1) C 1- C 2 1.53 0.98 0.035 38. BD ( 1) C 3- C 8 54. BD*( 1) C 2- C 3 1.57 1.02 0.036 38. BD ( 1) C 3- C 8 57. BD*( 1) C 3- C 4 2.57 1.15 0.049 38. BD ( 1) C 3- C 8 61. BD*( 1) C 4- H 13 2.03 1.05 0.041 38. BD ( 1) C 3- C 8 67. BD*( 1) C 7- C 8 1.67 1.17 0.039 38. BD ( 1) C 3- C 8 69. BD*( 1) C 7- H 10 1.93 1.05 0.040 38. BD ( 1) C 3- C 8 70. BD*( 1) C 8- H 9 1.17 1.07 0.032 38. BD ( 1) C 3- C 8 81. RY ( 1) C 2 1.15 1.40 0.036 38. BD ( 1) C 3- C 8 101. RY ( 1) C 4 0.57 1.85 0.029 38. BD ( 1) C 3- C 8 131. RY ( 1) C 7 0.57 1.75 0.028 38. BD ( 1) C 3- C 8 132. RY ( 2) C 7 1.45 1.35 0.039 39. BD ( 1) C 4- C 5 54. BD*( 1) C 2- C 3 2.78 1.03 0.048 39. BD ( 1) C 4- C 5 57. BD*( 1) C 3- C 4 2.09 1.16 0.044 39. BD ( 1) C 4- C 5 61. BD*( 1) C 4- H 13 1.12 1.06 0.031 39. BD ( 1) C 4- C 5 62. BD*( 1) C 5- C 6 2.18 1.16 0.045 39. BD ( 1) C 4- C 5 64. BD*( 1) C 5- H 12 1.20 1.06 0.032 39. BD ( 1) C 4- C 5 66. BD*( 1) C 6-Br 11 4.01 0.69 0.047 39. BD ( 1) C 4- C 5 91. RY ( 1) C 3 2.14 1.79 0.055 39. BD ( 1) C 4- C 5 121. RY ( 1) C 6 0.77 1.41 0.029 39. BD ( 1) C 4- C 5 122. RY ( 2) C 6 1.01 1.73 0.037 40. BD ( 1) C 4- H 13 57. BD*( 1) C 3- C 4 0.63 1.06 0.023 40. BD ( 1) C 4- H 13 59. BD*( 1) C 3- C 8 3.45 1.06 0.054 40. BD ( 1) C 4- H 13 60. BD*( 1) C 4- C 5 0.54 1.07 0.022 40. BD ( 1) C 4- H 13 62. BD*( 1) C 5- C 6 3.31 1.06 0.053 40. BD ( 1) C 4- H 13 91. RY ( 1) C 3 0.72 1.69 0.031 40. BD ( 1) C 4- H 13 111. RY ( 1) C 5 0.68 1.67 0.030 41. BD ( 1) C 5- C 6 60. BD*( 1) C 4- C 5 1.81 1.19 0.042 41. BD ( 1) C 5- C 6 61. BD*( 1) C 4- H 13 1.67 1.08 0.038 41. BD ( 1) C 5- C 6 64. BD*( 1) C 5- H 12 1.55 1.09 0.037 41. BD ( 1) C 5- C 6 65. BD*( 1) C 6- C 7 2.39 1.18 0.047 41. BD ( 1) C 5- C 6 69. BD*( 1) C 7- H 10 1.68 1.09 0.038 41. BD ( 1) C 5- C 6 101. RY ( 1) C 4 1.24 1.89 0.043 41. BD ( 1) C 5- C 6 102. RY ( 2) C 4 0.52 1.46 0.024 41. BD ( 1) C 5- C 6 131. RY ( 1) C 7 1.26 1.78 0.042 42. BD ( 2) C 5- C 6 58. BD*( 2) C 3- C 4 20.01 0.30 0.069 42. BD ( 2) C 5- C 6 68. BD*( 2) C 7- C 8 17.42 0.30 0.065 42. BD ( 2) C 5- C 6 104. RY ( 4) C 4 1.87 1.03 0.039 42. BD ( 2) C 5- C 6 115. RY ( 5) C 5 0.57 1.76 0.028 42. BD ( 2) C 5- C 6 133. RY ( 3) C 7 1.77 1.43 0.045 42. BD ( 2) C 5- C 6 153. RY ( 1)Br 11 1.44 0.81 0.030 43. BD ( 1) C 5- H 12 57. BD*( 1) C 3- C 4 3.08 1.06 0.051 43. BD ( 1) C 5- H 12 60. BD*( 1) C 4- C 5 0.68 1.07 0.024 43. BD ( 1) C 5- H 12 62. BD*( 1) C 5- C 6 0.64 1.06 0.023 43. BD ( 1) C 5- H 12 65. BD*( 1) C 6- C 7 3.27 1.05 0.052 43. BD ( 1) C 5- H 12 66. BD*( 1) C 6-Br 11 0.50 0.59 0.015 43. BD ( 1) C 5- H 12 101. RY ( 1) C 4 0.73 1.76 0.032 43. BD ( 1) C 5- H 12 122. RY ( 2) C 6 1.06 1.63 0.037 44. BD ( 1) C 6- C 7 62. BD*( 1) C 5- C 6 2.38 1.18 0.047 44. BD ( 1) C 6- C 7 64. BD*( 1) C 5- H 12 1.74 1.08 0.039 44. BD ( 1) C 6- C 7 67. BD*( 1) C 7- C 8 1.80 1.20 0.042 44. BD ( 1) C 6- C 7 69. BD*( 1) C 7- H 10 1.50 1.09 0.036 44. BD ( 1) C 6- C 7 70. BD*( 1) C 8- H 9 1.69 1.10 0.039 44. BD ( 1) C 6- C 7 111. RY ( 1) C 5 1.22 1.79 0.042 44. BD ( 1) C 6- C 7 141. RY ( 1) C 8 0.65 1.84 0.031 44. BD ( 1) C 6- C 7 142. RY ( 2) C 8 1.40 1.44 0.040 45. BD ( 1) C 6-Br 11 60. BD*( 1) C 4- C 5 2.61 1.12 0.048 45. BD ( 1) C 6-Br 11 67. BD*( 1) C 7- C 8 2.53 1.13 0.048 45. BD ( 1) C 6-Br 11 111. RY ( 1) C 5 1.26 1.72 0.042 45. BD ( 1) C 6-Br 11 131. RY ( 1) C 7 1.29 1.71 0.042 46. BD ( 1) C 7- C 8 54. BD*( 1) C 2- C 3 2.41 1.03 0.044 46. BD ( 1) C 7- C 8 59. BD*( 1) C 3- C 8 1.87 1.16 0.042 46. BD ( 1) C 7- C 8 65. BD*( 1) C 6- C 7 2.15 1.15 0.044 46. BD ( 1) C 7- C 8 66. BD*( 1) C 6-Br 11 4.03 0.69 0.047 46. BD ( 1) C 7- C 8 69. BD*( 1) C 7- H 10 1.22 1.06 0.032 46. BD ( 1) C 7- C 8 70. BD*( 1) C 8- H 9 1.19 1.08 0.032 46. BD ( 1) C 7- C 8 92. RY ( 2) C 3 2.23 1.88 0.058 46. BD ( 1) C 7- C 8 121. RY ( 1) C 6 0.78 1.41 0.030 46. BD ( 1) C 7- C 8 122. RY ( 2) C 6 0.99 1.73 0.037 47. BD ( 2) C 7- C 8 58. BD*( 2) C 3- C 4 18.72 0.28 0.065 47. BD ( 2) C 7- C 8 63. BD*( 2) C 5- C 6 22.74 0.26 0.069 47. BD ( 2) C 7- C 8 123. RY ( 3) C 6 0.73 1.37 0.028 47. BD ( 2) C 7- C 8 124. RY ( 4) C 6 0.67 2.17 0.034 47. BD ( 2) C 7- C 8 133. RY ( 3) C 7 0.63 1.42 0.027 48. BD ( 1) C 7- H 10 59. BD*( 1) C 3- C 8 3.07 1.06 0.051 48. BD ( 1) C 7- H 10 62. BD*( 1) C 5- C 6 3.29 1.05 0.052 48. BD ( 1) C 7- H 10 65. BD*( 1) C 6- C 7 0.60 1.05 0.022 48. BD ( 1) C 7- H 10 66. BD*( 1) C 6-Br 11 0.50 0.59 0.015 48. BD ( 1) C 7- H 10 67. BD*( 1) C 7- C 8 0.73 1.08 0.025 48. BD ( 1) C 7- H 10 122. RY ( 2) C 6 1.04 1.63 0.037 48. BD ( 1) C 7- H 10 141. RY ( 1) C 8 0.54 1.72 0.027 49. BD ( 1) C 8- H 9 57. BD*( 1) C 3- C 4 3.73 1.05 0.056 49. BD ( 1) C 8- H 9 59. BD*( 1) C 3- C 8 0.64 1.05 0.023 49. BD ( 1) C 8- H 9 65. BD*( 1) C 6- C 7 3.38 1.04 0.053 49. BD ( 1) C 8- H 9 67. BD*( 1) C 7- C 8 0.59 1.07 0.022 49. BD ( 1) C 8- H 9 92. RY ( 2) C 3 0.73 1.76 0.032 49. BD ( 1) C 8- H 9 131. RY ( 1) C 7 0.56 1.65 0.027 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C8H7OBr) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.19568 2. CR ( 1) C 2 2.00000 -10.28327 3. CR ( 1) C 3 2.00000 -10.21222 4. CR ( 1) C 4 2.00000 -10.21841 5. CR ( 1) C 5 2.00000 -10.21613 6. CR ( 1) C 6 2.00000 -10.26207 7. CR ( 1) C 7 2.00000 -10.21409 8. CR ( 1) C 8 2.00000 -10.21069 9. CR ( 1)Br 11 2.00000 -50.75197 10. CR ( 2)Br 11 2.00000 -475.03498 11. CR ( 3)Br 11 1.99994 -27.57814 12. CR ( 4)Br 11 2.00000 -22.39886 13. CR ( 5)Br 11 1.99999 -40.53327 14. CR ( 6)Br 11 2.00000 -22.41053 15. CR ( 7)Br 11 1.99996 -40.53818 16. CR ( 8)Br 11 2.00000 -22.39927 17. CR ( 9)Br 11 2.00000 -40.53348 18. CR (10)Br 11 2.00000 -2.65873 19. CR (11)Br 11 2.00000 -2.64862 20. CR (12)Br 11 2.00000 -2.65907 21. CR (13)Br 11 1.99999 -2.65892 22. CR (14)Br 11 1.99999 -2.65230 23. CR ( 1) O 14 2.00000 -19.14153 24. LP ( 1)Br 11 1.99491 -0.68763 122(v),65(v),62(v) 25. LP ( 2)Br 11 1.97587 -0.29202 62(v),65(v),121(v) 26. LP ( 3)Br 11 1.92955 -0.29086 63(v),123(v) 27. LP ( 1) O 14 1.97813 -0.54781 81(v),54(v),50(v),171(g) 28. LP ( 2) O 14 1.88921 -0.25870 50(v),54(v),82(v),84(v) 70(r) 29. BD ( 1) C 1- C 2 1.99112 -0.56296 59(v),91(v),167(v),92(v) 30. BD ( 1) C 1- H 15 1.98872 -0.48039 54(v),55(v) 31. BD ( 1) C 1- H 16 1.97554 -0.48858 56(v),55(v) 32. BD ( 1) C 1- H 17 1.97554 -0.48858 56(v),55(v) 33. BD ( 1) C 2- C 3 1.98184 -0.57855 67(v),60(v),141(v),57(g) 59(g),101(v),167(v),51(v) 71(v) 34. BD ( 1) C 2- O 14 1.99593 -0.90253 57(v),54(g) 35. BD ( 2) C 2- O 14 1.97204 -0.37238 58(v),52(v),53(v) 36. BD ( 1) C 3- C 4 1.97760 -0.60359 59(g),60(g),64(v),70(v) 112(v),54(g),61(g),55(v) 141(v),111(v) 37. BD ( 2) C 3- C 4 1.63868 -0.26195 68(v),63(v),56(v),115(v) 143(v),83(v),58(g) 38. BD ( 1) C 3- C 8 1.97538 -0.59490 57(g),61(v),69(v),67(g) 54(g),50(v),132(v),70(g) 81(v),131(v),101(v) 39. BD ( 1) C 4- C 5 1.97216 -0.60537 66(v),54(v),62(g),91(v) 57(g),64(g),61(g),122(v) 121(v) 40. BD ( 1) C 4- H 13 1.98096 -0.50695 59(v),62(v),91(v),111(v) 57(g),60(g) 41. BD ( 1) C 5- C 6 1.98215 -0.63015 65(g),60(g),69(v),61(v) 64(g),131(v),101(v),102(v) 42. BD ( 2) C 5- C 6 1.66844 -0.27850 58(v),68(v),104(v),133(v) 153(v),115(g) 43. BD ( 1) C 5- H 12 1.98161 -0.50505 65(v),57(v),122(v),101(v) 60(g),62(g),66(v) 44. BD ( 1) C 6- C 7 1.98229 -0.62806 62(g),67(g),64(v),70(v) 69(g),142(v),111(v),141(v) 45. BD ( 1) C 6-Br 11 1.98634 -0.55923 60(v),67(v),131(v),111(v) 46. BD ( 1) C 7- C 8 1.97251 -0.60338 66(v),54(v),92(v),65(g) 59(g),69(g),70(g),122(v) 121(v) 47. BD ( 2) C 7- C 8 1.65291 -0.26197 63(v),58(v),123(v),124(v) 133(g) 48. BD ( 1) C 7- H 10 1.98152 -0.50201 62(v),59(v),122(v),67(g) 65(g),141(v),66(v) 49. BD ( 1) C 8- H 9 1.97975 -0.49088 57(v),65(v),92(v),59(g) 67(g),131(v) ------ non-Lewis ---------------------------------- 50. BD*( 1) C 1- C 2 0.05233 0.38017 51. BD*( 1) C 1- H 15 0.00440 0.45653 52. BD*( 1) C 1- H 16 0.00610 0.42850 53. BD*( 1) C 1- H 17 0.00610 0.42850 54. BD*( 1) C 2- C 3 0.06816 0.42563 55. BD*( 1) C 2- O 14 0.00965 0.59232 56. BD*( 2) C 2- O 14 0.12772 0.01675 57. BD*( 1) C 3- C 4 0.02173 0.55712 58. BD*( 2) C 3- C 4 0.36929 0.01882 59. BD*( 1) C 3- C 8 0.02057 0.55591 60. BD*( 1) C 4- C 5 0.01574 0.56398 61. BD*( 1) C 4- H 13 0.01266 0.45086 62. BD*( 1) C 5- C 6 0.02432 0.55011 63. BD*( 2) C 5- C 6 0.38022 0.00247 64. BD*( 1) C 5- H 12 0.01274 0.45548 65. BD*( 1) C 6- C 7 0.02485 0.54786 66. BD*( 1) C 6-Br 11 0.03136 0.08535 67. BD*( 1) C 7- C 8 0.01506 0.57476 68. BD*( 2) C 7- C 8 0.27884 0.02394 69. BD*( 1) C 7- H 10 0.01315 0.45888 70. BD*( 1) C 8- H 9 0.01564 0.47325 71. RY ( 1) C 1 0.00137 0.86588 72. RY ( 2) C 1 0.00070 1.03909 73. RY ( 3) C 1 0.00030 1.51006 74. RY ( 4) C 1 0.00010 1.32818 75. RY ( 5) C 1 0.00001 1.71891 76. RY ( 6) C 1 0.00001 2.55868 77. RY ( 7) C 1 0.00001 2.64127 78. RY ( 8) C 1 0.00000 1.28371 79. RY ( 9) C 1 0.00000 2.48270 80. RY (10) C 1 0.00000 2.22628 81. RY ( 1) C 2 0.01628 0.80820 82. RY ( 2) C 2 0.00530 1.57545 83. RY ( 3) C 2 0.00207 1.37831 84. RY ( 4) C 2 0.00181 1.76375 85. RY ( 5) C 2 0.00076 1.89991 86. RY ( 6) C 2 0.00060 1.68043 87. RY ( 7) C 2 0.00022 2.27114 88. RY ( 8) C 2 0.00005 3.26304 89. RY ( 9) C 2 0.00004 1.52342 90. RY (10) C 2 0.00000 2.25513 91. RY ( 1) C 3 0.00505 1.18384 92. RY ( 2) C 3 0.00473 1.27200 93. RY ( 3) C 3 0.00072 1.38017 94. RY ( 4) C 3 0.00066 1.91329 95. RY ( 5) C 3 0.00055 0.72696 96. RY ( 6) C 3 0.00024 1.85545 97. RY ( 7) C 3 0.00012 2.33014 98. RY ( 8) C 3 0.00006 3.42644 99. RY ( 9) C 3 0.00003 2.85728 100. RY (10) C 3 0.00000 2.33104 101. RY ( 1) C 4 0.00431 1.25858 102. RY ( 2) C 4 0.00185 0.82742 103. RY ( 3) C 4 0.00074 1.85255 104. RY ( 4) C 4 0.00042 0.74854 105. RY ( 5) C 4 0.00011 1.23193 106. RY ( 6) C 4 0.00010 2.41885 107. RY ( 7) C 4 0.00003 3.25962 108. RY ( 8) C 4 0.00002 2.86476 109. RY ( 9) C 4 0.00001 1.71886 110. RY (10) C 4 0.00000 2.32055 111. RY ( 1) C 5 0.00526 1.16379 112. RY ( 2) C 5 0.00271 0.72707 113. RY ( 3) C 5 0.00083 1.04939 114. RY ( 4) C 5 0.00044 1.26879 115. RY ( 5) C 5 0.00040 1.48536 116. RY ( 6) C 5 0.00010 2.22738 117. RY ( 7) C 5 0.00005 4.01212 118. RY ( 8) C 5 0.00003 1.75354 119. RY ( 9) C 5 0.00002 2.22326 120. RY (10) C 5 0.00000 2.27756 121. RY ( 1) C 6 0.00628 0.80583 122. RY ( 2) C 6 0.00587 1.12745 123. RY ( 3) C 6 0.00199 1.11123 124. RY ( 4) C 6 0.00080 1.91202 125. RY ( 5) C 6 0.00040 2.35477 126. RY ( 6) C 6 0.00032 1.27565 127. RY ( 7) C 6 0.00008 1.97524 128. RY ( 8) C 6 0.00004 3.94387 129. RY ( 9) C 6 0.00002 1.30692 130. RY (10) C 6 0.00000 2.34153 131. RY ( 1) C 7 0.00514 1.15451 132. RY ( 2) C 7 0.00252 0.75458 133. RY ( 3) C 7 0.00079 1.15649 134. RY ( 4) C 7 0.00041 1.25889 135. RY ( 5) C 7 0.00033 1.38885 136. RY ( 6) C 7 0.00013 2.29274 137. RY ( 7) C 7 0.00005 4.05153 138. RY ( 8) C 7 0.00003 1.75294 139. RY ( 9) C 7 0.00002 2.12678 140. RY (10) C 7 0.00000 2.28934 141. RY ( 1) C 8 0.00548 1.21469 142. RY ( 2) C 8 0.00303 0.80799 143. RY ( 3) C 8 0.00070 1.70843 144. RY ( 4) C 8 0.00032 0.92947 145. RY ( 5) C 8 0.00018 1.34240 146. RY ( 6) C 8 0.00011 2.28377 147. RY ( 7) C 8 0.00003 3.30092 148. RY ( 8) C 8 0.00002 2.92468 149. RY ( 9) C 8 0.00000 1.69740 150. RY (10) C 8 0.00000 2.31550 151. RY ( 1) H 9 0.00179 0.60320 152. RY ( 1) H 10 0.00101 0.57208 153. RY ( 1)Br 11 0.00248 0.52908 154. RY ( 2)Br 11 0.00112 0.65881 155. RY ( 3)Br 11 0.00044 0.48482 156. RY ( 4)Br 11 0.00008 0.47214 157. RY ( 5)Br 11 0.00006 0.81843 158. RY ( 6)Br 11 0.00002 0.82046 159. RY ( 7)Br 11 0.00002 1.39167 160. RY ( 8)Br 11 0.00001 0.58287 161. RY ( 9)Br 11 0.00001 1.03957 162. RY (10)Br 11 0.00001 1.25314 163. RY (11)Br 11 0.00000 24.86010 164. RY (12)Br 11 0.00000 55.37739 165. RY ( 1) H 12 0.00102 0.56881 166. RY ( 1) H 13 0.00081 0.62669 167. RY ( 1) O 14 0.00207 1.17143 168. RY ( 2) O 14 0.00034 1.02768 169. RY ( 3) O 14 0.00015 1.75760 170. RY ( 4) O 14 0.00005 1.48301 171. RY ( 5) O 14 0.00004 3.11229 172. RY ( 6) O 14 0.00002 2.06787 173. RY ( 7) O 14 0.00001 1.80853 174. RY ( 8) O 14 0.00000 2.00077 175. RY ( 9) O 14 0.00000 2.02646 176. RY (10) O 14 0.00000 3.06412 177. RY ( 1) H 15 0.00150 0.64545 178. RY ( 1) H 16 0.00073 0.66676 179. RY ( 1) H 17 0.00073 0.66676 ------------------------------- Total Lewis 96.38054 ( 98.3475%) Valence non-Lewis 1.51063 ( 1.5415%) Rydberg non-Lewis 0.10883 ( 0.1110%) ------------------------------- Total unit 1 98.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 11 3 14 2 END BOND S 1 2 S 1 15 S 1 16 S 1 17 S 2 3 D 2 14 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 3128375 words of 99891369 available 80 candidate reference structure(s) calculated by SR LEWIS NRT is currently configured to handle 20 reference structures, which is insufficient for the present calculation. Increase this number to at least 36 using the NRTREF keyword in the $NBO keylist. Reducing rho* threshold to 0.49 above minimum (rhomin=1.61946) Initial loops searched 104 bonding pattern(s); 2 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Reference 1: rho*=1.65407, f(w)=0.96656 converged after 126 iterations Reference 2: rho*=1.61946, f(w)=0.96559 converged after 122 iterations Multi-ref( 2): D(W)=0.03778, F(W)=0.27989 converged after 211 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.49423 1.65407 0.06771 0.96656 0.97988 0.97988 2 0.50577 1.61946 0.06576 0.96559 0.97931 0.97931 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2. C 1 0 1 0 0 0 0 0 0 0 0 0 0 2 0 0 0 3. C 0 1 0 2 0 0 0 1 0 0 0 0 0 0 0 0 0 4. C 0 0 2 0 1 0 0 0 0 0 0 0 1 0 0 0 0 5. C 0 0 0 1 0 2 0 0 0 0 0 1 0 0 0 0 0 6. C 0 0 0 0 2 0 1 0 0 0 1 0 0 0 0 0 0 7. C 0 0 0 0 0 1 0 2 0 1 0 0 0 0 0 0 0 8. C 0 0 1 0 0 0 2 0 1 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 11. Br 0 0 0 0 0 1 0 0 0 0 3 0 0 0 0 0 0 12. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 13. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 14. O 0 2 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 15. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 31.25 2* 29.46 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8) 3 3.04 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 3 4 2.23 C 2- C 3, ( C 2- O 14), ( C 3- C 4), O 14 5 2.13 C 2- C 3, ( C 2- O 14), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), O 14 6 (2) 2.08 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6-Br 11, ( C 7- C 8), C 7, (Br 11) 7 (2) 1.97 ( C 5- C 6), C 6-Br 11, C 5, (Br 11) 8 (2) 1.78 ( C 2- C 3), C 2- O 14, C 3, ( O 14) 9 (2) 1.73 ( C 2- C 3), C 2- O 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 3, ( O 14) 10 1.68 ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 5 11 1.58 ( C 3- C 4), C 3- C 8, ( C 7- C 8), C 4 12 (2) 1.42 ( C 1- C 2), C 2- O 14, C 1, ( O 14) 13 (2) 1.38 ( C 1- C 2), C 2- O 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 1, ( O 14) 14 1.22 ( C 3- C 4), C 3- C 8, ( C 7- C 8), C 7 15 1.19 ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8 16 0.58 C 1- C 2, ( C 1- H 16), ( C 2- O 14), O 14 17 0.58 C 1- C 2, ( C 1- H 17), ( C 2- O 14), O 14 18 0.57 C 1- C 2, ( C 1- H 16), ( C 2- O 14), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), O 14 19 0.57 C 1- C 2, ( C 1- H 17), ( C 2- O 14), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), O 14 20 0.44 ( C 4- C 5), C 5- C 6, ( C 6-Br 11), Br 11 21 0.43 ( C 3- C 4), C 3- C 8, C 6- C 7, ( C 6-Br 11), ( C 7- C 8), Br 11 22 0.42 C 6- C 7, ( C 6-Br 11), ( C 7- C 8), Br 11 23 0.41 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6-Br 11), ( C 7- C 8), ( C 7- C 8), Br 11 24 0.38 C 4- C 5, ( C 4- H 13), ( C 5- C 6), C 6 25 0.37 ( C 3- C 4), C 3- C 8, C 4- C 5, C 4- C 5, ( C 4- H 13), ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 6 26 0.35 ( C 6- C 7), C 6-Br 11, C 7, (Br 11) 27 0.32 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6 28 0.31 ( C 3- C 8), C 7- C 8, ( C 7- H 10), C 3 29 0.30 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- H 10), C 3 30 0.29 C 2- C 3, ( C 2- O 14), ( C 3- C 4), C 4 31 0.27 ( C 3- C 4), C 3- C 8, ( C 8- H 9), C 4 32 0.27 ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 8- H 9), C 4 33 0.26 C 2- C 3, ( C 2- O 14), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8 34 0.25 ( C 3- C 4), C 4- C 5, ( C 5- H 12), C 3 35 0.24 ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- H 12), C 6- C 7, ( C 7- C 8), C 3 36 0.21 C 1- C 2, ( C 1- H 15), ( C 2- O 14), O 14 37 0.20 C 1- C 2, ( C 1- H 15), ( C 2- O 14), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), O 14 38 0.19 C 1- C 2, ( C 1- H 16), ( C 2- O 14), H 16 39 0.19 C 1- C 2, ( C 1- H 17), ( C 2- O 14), H 17 40 0.19 C 1- C 2, ( C 1- H 16), ( C 2- O 14), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), H 16 41 0.19 C 1- C 2, ( C 1- H 17), ( C 2- O 14), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), H 17 42 0.19 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6-Br 11, ( C 7- C 8), C 5, (Br 11) 43 0.17 ( C 6- C 7), C 7- C 8, ( C 8- H 9), C 6 44 0.17 ( C 3- C 4), C 3- C 8, ( C 8- H 9), H 9 45 0.17 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 8- H 9), C 6 46 0.17 ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 8- H 9), H 9 47 0.16 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 48 0.16 ( C 3- C 8), C 7- C 8, ( C 7- H 10), H 10 49 0.16 ( C 2- C 3), C 3- C 8, ( C 7- C 8), C 7 50 0.16 ( C 2- C 3), C 3- C 8, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 5 51 0.16 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- H 10), H 10 52 0.15 C 5- C 6, ( C 5- H 12), ( C 6- C 7), C 7 53 0.15 ( C 1- C 2), C 2- C 3, ( C 3- C 8), C 8 54 0.15 ( C 2- C 3), ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), C 7 55 0.15 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 5- C 6), ( C 5- H 12), C 6- C 7, ( C 7- C 8), C 5, H 12 56 0.15 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- H 12), ( C 7- C 8), C 7 57 0.15 ( C 5- C 6), ( C 5- H 12), C 5, H 12 58 0.15 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8 59 0.14 C 6- C 7, ( C 6-Br 11), ( C 7- C 8), C 8 60 0.14 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6-Br 11), ( C 7- C 8), ( C 7- C 8), C 8 61 0.14 ( C 4- C 5), C 5- C 6, ( C 6-Br 11), C 4 62 0.14 ( C 3- C 4), C 3- C 8, C 6- C 7, ( C 6-Br 11), ( C 7- C 8), C 4 63 0.13 ( C 3- C 8), ( C 8- H 9), C 8, H 9 64 0.13 C 5- C 6, ( C 5- H 12), ( C 6- C 7), H 12 65 0.13 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 8- H 9), C 8, H 9 66 0.13 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- H 12), ( C 7- C 8), H 12 67 0.13 C 3- C 4, ( C 3- C 8), ( C 4- H 13), H 13 68 0.12 ( C 3- C 4), ( C 4- H 13), C 4, H 13 69 0.12 C 4- C 5, ( C 4- H 13), ( C 5- C 6), C 6- C 7, ( C 7- C 8), H 13 70 0.12 ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 4- H 13), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 4, H 13 71 0.10 ( C 4- C 5), ( C 5- H 12), C 5, H 12 72-134 2.66 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0282 1.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9485 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0557 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0042 0.0005 1.0092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9485 --- 0.9071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0557 --- 0.1021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.0092 0.0805 1.4543 0.0000 0.0000 0.0000 1.4377 0.0000 c 0.0000 0.9071 --- 1.4000 0.0000 0.0000 0.0000 1.3599 0.0000 i 0.0000 0.1021 --- 0.0543 0.0000 0.0000 0.0000 0.0778 0.0000 4. C t 0.0000 0.0000 1.4543 0.0353 1.4704 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.4000 --- 1.4286 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0543 --- 0.0419 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.4704 0.0519 1.4719 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.4286 --- 1.4160 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0419 --- 0.0559 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.4719 0.0150 1.4493 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.4160 --- 1.3844 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0559 --- 0.0650 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.4493 0.0489 1.4922 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.3844 --- 1.4402 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0650 --- 0.0520 0.0000 8. C t 0.0000 0.0000 1.4377 0.0000 0.0000 0.0000 1.4922 0.0300 0.9819 c 0.0000 0.0000 1.3599 0.0000 0.0000 0.0000 1.4402 --- 0.7139 i 0.0000 0.0000 0.0778 0.0000 0.0000 0.0000 0.0520 --- 0.2680 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9819 0.0093 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7139 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2680 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9840 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7241 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2599 0.0000 0.0000 11. Br t 0.0000 0.0000 0.0000 0.0000 0.0000 1.0230 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.9621 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0609 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.9841 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7255 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2586 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.9842 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7397 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2445 0.0000 0.0000 0.0000 0.0000 0.0000 14. O t 0.0000 1.9785 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.2982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.6803 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.9954 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7334 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2620 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.9846 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7433 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2413 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.9846 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7433 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2413 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9954 0.9846 0.9846 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7334 0.7433 0.7433 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2620 0.2413 0.2413 2. C t 0.0000 0.0000 0.0000 0.0000 1.9785 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.2982 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.6803 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.9842 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7397 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2445 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.9841 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7255 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2586 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 1.0230 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9621 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0609 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.9840 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7241 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2599 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. Br t 0.0000 2.9713 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0080 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0077 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 14. O t 0.0000 0.0000 0.0000 0.0000 2.0082 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0038 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0038 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9688 3.1686 0.8002 2. C 3.9918 3.1538 0.8380 3. C 3.9011 3.6670 0.2342 4. C 3.9089 3.5682 0.3407 5. C 3.9264 3.5700 0.3564 6. C 3.9443 3.7625 0.1818 7. C 3.9256 3.5487 0.3769 8. C 3.9118 3.5140 0.3978 9. H 0.9819 0.7139 0.2680 10. H 0.9840 0.7241 0.2599 11. Br 1.0230 0.9621 0.0609 12. H 0.9841 0.7255 0.2586 13. H 0.9842 0.7397 0.2445 14. O 1.9785 1.2982 0.6803 15. H 0.9954 0.7334 0.2620 16. H 0.9846 0.7433 0.2413 17. H 0.9846 0.7433 0.2413 $NRTSTR STR ! Wgt = 31.25% LONE 11 3 14 2 END BOND S 1 2 S 1 15 S 1 16 S 1 17 S 2 3 D 2 14 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 END END STR ! Wgt = 29.46% LONE 11 3 14 2 END BOND S 1 2 S 1 15 S 1 16 S 1 17 S 2 3 D 2 14 S 3 4 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 END END $END Maximum scratch memory used by NBO was 3354290 words Maximum scratch memory used by G09NBO was 179062 words Read Unf file /scratch/webmo-13362/115860/Gau-19716.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C8H7OBr 4'-bromoacetophenone NAtoms= 17 NBasis= 179 NBsUse= 179 ICharg= 0 Multip= 1 NE= 98 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 17 LenBuf= 4000 N= 17 0 0 0 0 Recovered energy= -2956.00045280 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-13\SP\RB3LYP\6-31G(d)\C8H7Br1O1\BESSELMAN\28-Apr-20 17\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivi ty\\C8H7OBr 4'-bromoacetophenone\\0,1\C\C,1,1.519602727\C,2,1.50011910 7,1,118.913007\C,3,1.402326786,2,122.9460441,1,0.,0\C,4,1.394204033,3, 120.8072162,2,180.,0\C,5,1.393831098,4,118.9934985,3,0.,0\C,6,1.396352 605,5,121.3887797,4,0.,0\C,3,1.403715122,4,118.9119359,5,0.,0\H,8,1.08 5088693,3,118.2809065,4,180.,0\H,7,1.084549909,8,120.9022227,3,180.,0\ Br,6,1.9077408,7,119.3434466,8,180.,0\H,5,1.08441286,6,120.2286626,7,1 80.,0\H,4,1.085487707,3,120.518248,8,180.,0\O,2,1.221386549,3,120.4417 604,4,180.,0\H,1,1.09115764,2,108.6264383,3,180.,0\H,1,1.096653878,2,1 11.1284111,3,-59.75430212,0\H,1,1.096653878,2,111.1284111,3,59.7543021 2,0\\Version=EM64L-G09RevD.01\State=1-A'\HF=-2956.0004528\RMSD=2.375e- 09\Dipole=0.5551814,0.,-0.69519\Quadrupole=-8.1890441,-0.133752,8.3227 961,0.,-0.4390693,0.\PG=CS [SG(C8H5Br1O1),X(H2)]\\@ THE DIFFICULTY IN SCIENCE IS OFTEN NOT SO MUCH HOW TO MAKE A DISCOVERY BUT RATHER TO KNOW ONE HAS MADE IT. -- J. D. BERNAL Job cpu time: 0 days 0 hours 2 minutes 45.2 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 28 09:30:28 2017.