Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/285526/Gau-28836.inp" -scrdir="/scratch/webmo-13362/285526/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 28837. 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 1-Aug-2018 ****************************************** ------------------------------------------------------------------ #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; ------------ C9H8O2Br(+1) ------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 C 2 B3 1 A2 3 D1 0 O 4 B4 2 A3 1 D2 0 O 4 B5 2 A4 1 D3 0 H 6 B6 4 A5 2 D4 0 Br 1 B7 2 A6 3 D5 0 C 1 B8 2 A7 3 D6 0 C 9 B9 1 A8 2 D7 0 C 10 B10 9 A9 1 D8 0 C 11 B11 10 A10 9 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 H 14 B14 13 A13 12 D12 0 H 13 B15 12 A14 11 D13 0 H 12 B16 11 A15 10 D14 0 H 11 B17 10 A16 9 D15 0 H 10 B18 9 A17 1 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.47333 B2 1.08745 B3 1.53076 B4 1.20648 B5 1.33223 B6 0.97821 B7 2.62875 B8 1.3931 B9 1.43314 B10 1.37812 B11 1.40973 B12 1.40435 B13 1.38097 B14 1.08622 B15 1.08473 B16 1.08655 B17 1.08484 B18 1.08471 B19 1.08895 A1 117.4107 A2 112.46624 A3 122.78205 A4 110.29421 A5 108.63426 A6 48.95983 A7 128.04688 A8 123.33587 A9 119.87842 A10 119.79072 A11 121.5702 A12 119.2939 A13 120.62327 A14 120.16846 A15 119.12477 A16 120.38547 A17 120.24415 A18 113.36028 D1 133.13589 D2 8.26709 D3 -171.32007 D4 -179.1084 D5 113.48896 D6 15.60675 D7 -1.11574 D8 -178.50367 D9 0.0391 D10 -0.17525 D11 -0.08701 D12 -179.89616 D13 -179.92921 D14 179.92478 D15 -179.92155 D16 2.08479 D17 -163.70424 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 1.473326 3 1 0 0.965363 0.000000 1.973951 4 6 0 -0.967194 1.032269 2.058289 5 8 0 -1.748638 1.652978 1.380311 6 8 0 -0.798803 1.128347 3.376338 7 1 0 -1.436809 1.782180 3.726114 8 35 0 -0.790263 -1.818438 1.726006 9 6 0 1.056629 -0.295150 -0.858577 10 6 0 2.370836 -0.638043 -0.401235 11 6 0 3.372346 -0.887081 -1.314561 12 6 0 3.098478 -0.802270 -2.694834 13 6 0 1.819726 -0.471228 -3.171699 14 6 0 0.804740 -0.224310 -2.268416 15 1 0 -0.192848 0.031863 -2.613475 16 1 0 1.633965 -0.413473 -4.238845 17 1 0 3.896438 -0.999581 -3.405411 18 1 0 4.369790 -1.148552 -0.977491 19 1 0 2.577781 -0.711604 0.661012 20 1 0 -0.959528 0.280509 -0.431782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473326 0.000000 3 H 2.197364 1.087451 0.000000 4 C 2.497518 1.530760 2.192594 0.000000 5 O 2.774046 2.408054 3.232730 1.206478 0.000000 6 O 3.648412 2.352171 2.520344 1.332231 2.271904 7 H 4.373157 3.211796 3.466506 1.888000 2.369962 8 Br 2.628750 1.998769 2.539766 2.875456 3.617834 9 C 1.393102 2.577082 2.849326 3.790252 4.083791 10 C 2.487761 3.089004 2.832660 4.470084 5.039123 11 C 3.726620 4.464520 4.170706 5.821651 6.319708 12 C 4.184057 5.255260 5.195322 6.518236 6.791877 13 C 3.686887 5.010959 5.237338 6.113935 6.161678 14 C 2.417361 3.833870 4.251329 4.841396 4.832925 15 H 2.620774 4.091472 4.731484 4.840021 4.582448 16 H 4.561645 5.955644 6.262334 6.964919 6.876565 17 H 5.270504 6.323248 6.207084 7.591794 7.861685 18 H 4.622740 5.140111 4.649764 6.515776 7.130426 19 H 2.754681 2.794850 2.197745 4.190504 4.982624 20 H 1.088951 2.151468 3.093774 2.601087 2.406252 6 7 8 9 10 6 O 0.000000 7 H 0.978208 0.000000 8 Br 3.377456 4.169281 0.000000 9 C 4.837714 5.617110 3.522994 0.000000 10 C 5.238015 6.114789 3.988864 1.433136 0.000000 11 C 6.592796 7.460651 5.238299 2.433279 1.378116 12 C 7.468280 8.275069 5.974841 2.792518 2.411852 13 C 7.231329 7.953784 5.710913 2.442100 2.829668 14 C 6.021983 6.707081 4.587013 1.433915 2.471882 15 H 6.119421 6.693387 4.755167 2.178944 3.451848 16 H 8.141657 8.814256 6.590163 3.431257 3.914161 17 H 8.518537 9.329542 6.997651 3.879059 3.388693 18 H 7.131231 8.026810 5.863769 3.423372 2.142080 19 H 4.707412 5.633004 3.701758 2.190088 1.084714 20 H 3.904669 4.446449 3.015008 2.139725 3.454851 11 12 13 14 15 11 C 0.000000 12 C 1.409734 0.000000 13 C 2.456120 1.404349 0.000000 14 C 2.818103 2.403561 1.380972 0.000000 15 H 3.904131 3.396354 2.148294 1.086219 0.000000 16 H 3.434780 2.163315 1.084732 2.146156 2.485437 17 H 2.158468 1.086550 2.155576 3.384139 4.291071 18 H 1.084841 2.164582 3.431639 3.902601 4.988736 19 H 2.136589 3.397211 3.914345 3.458710 4.353319 20 H 4.572493 4.770873 3.974482 2.596288 2.325813 16 17 18 19 20 16 H 0.000000 17 H 2.481314 0.000000 18 H 4.319898 2.478114 0.000000 19 H 4.998826 4.284574 2.467167 0.000000 20 H 4.658492 5.836223 5.544515 3.832889 0.000000 Stoichiometry C9H8BrO2(1+) Framework group C1[X(C9H8BrO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138022 0.592269 -0.394640 2 6 0 -1.026494 0.337948 0.471335 3 1 0 -0.835799 0.158344 1.526763 4 6 0 -2.158279 1.342217 0.239534 5 8 0 -2.146342 2.143130 -0.662677 6 8 0 -3.105404 1.192625 1.164421 7 1 0 -3.821303 1.834753 0.985391 8 35 0 -1.561914 -1.411903 -0.332671 9 6 0 1.481893 0.349156 -0.119613 10 6 0 1.945912 -0.192771 1.123319 11 6 0 3.295915 -0.375911 1.331059 12 6 0 4.213796 -0.028080 0.319200 13 6 0 3.787685 0.502177 -0.909398 14 6 0 2.437602 0.686274 -1.134051 15 1 0 2.084041 1.093248 -2.077045 16 1 0 4.513736 0.760931 -1.672641 17 1 0 5.275799 -0.175864 0.494983 18 1 0 3.656124 -0.786686 2.268285 19 1 0 1.237855 -0.468217 1.897522 20 1 0 -0.125806 1.034394 -1.354189 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1877102 0.3728020 0.3307446 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 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 **** 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 0.5484671660D+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 **** 6 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 **** 7 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 **** 8 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 **** 9 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 **** 10 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 **** 11 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 **** 12 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 **** 13 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 **** 14 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 **** 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 **** 18 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 **** 19 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 **** 20 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 211 symmetry adapted cartesian basis functions of A symmetry. There are 211 symmetry adapted basis functions of A symmetry. 211 basis functions, 423 primitive gaussians, 211 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 927.9611967090 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 211 RedAO= T EigKep= 4.92D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 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. 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) = -3069.65140971 A.U. after 16 cycles NFock= 16 Conv=0.43D-08 -V/T= 2.0067 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.08383 -62.04532 -56.56665 -56.56216 -56.56168 Alpha occ. eigenvalues -- -19.34909 -19.29736 -10.48561 -10.44603 -10.43664 Alpha occ. eigenvalues -- -10.40118 -10.39424 -10.39382 -10.39337 -10.37423 Alpha occ. eigenvalues -- -10.37221 -8.75602 -6.71121 -6.69704 -6.69533 Alpha occ. eigenvalues -- -2.82649 -2.82302 -2.82164 -2.81034 -2.81029 Alpha occ. eigenvalues -- -1.26203 -1.17639 -1.05886 -1.01902 -0.95671 Alpha occ. eigenvalues -- -0.93696 -0.89109 -0.85130 -0.79670 -0.78404 Alpha occ. eigenvalues -- -0.74015 -0.71045 -0.67622 -0.65238 -0.64286 Alpha occ. eigenvalues -- -0.62906 -0.62115 -0.60852 -0.60506 -0.58401 Alpha occ. eigenvalues -- -0.56936 -0.54777 -0.54287 -0.53739 -0.52369 Alpha occ. eigenvalues -- -0.47668 -0.47017 -0.45388 -0.44055 -0.43943 Alpha occ. eigenvalues -- -0.42844 Alpha virt. eigenvalues -- -0.30582 -0.20608 -0.18099 -0.15390 -0.11026 Alpha virt. eigenvalues -- -0.06416 -0.06043 -0.05130 -0.02484 -0.01817 Alpha virt. eigenvalues -- -0.00228 0.00758 0.02991 0.03874 0.04883 Alpha virt. eigenvalues -- 0.07321 0.09065 0.12476 0.12899 0.13275 Alpha virt. eigenvalues -- 0.14919 0.17602 0.21104 0.23732 0.26545 Alpha virt. eigenvalues -- 0.26908 0.28146 0.29672 0.31388 0.32150 Alpha virt. eigenvalues -- 0.32934 0.33749 0.34854 0.35730 0.36238 Alpha virt. eigenvalues -- 0.37498 0.38260 0.40552 0.41276 0.41936 Alpha virt. eigenvalues -- 0.43160 0.43381 0.44214 0.45213 0.45900 Alpha virt. eigenvalues -- 0.48677 0.49470 0.51307 0.53152 0.58691 Alpha virt. eigenvalues -- 0.59215 0.60408 0.61174 0.63920 0.65998 Alpha virt. eigenvalues -- 0.66579 0.67082 0.69594 0.70078 0.70589 Alpha virt. eigenvalues -- 0.73608 0.74723 0.75361 0.76755 0.77906 Alpha virt. eigenvalues -- 0.79808 0.82684 0.83820 0.84942 0.88218 Alpha virt. eigenvalues -- 0.90231 0.92696 0.94012 0.95965 0.97466 Alpha virt. eigenvalues -- 1.00658 1.04479 1.06259 1.09295 1.12884 Alpha virt. eigenvalues -- 1.15436 1.20084 1.24400 1.24667 1.25415 Alpha virt. eigenvalues -- 1.26755 1.28882 1.30610 1.31276 1.32305 Alpha virt. eigenvalues -- 1.36409 1.39962 1.45499 1.48162 1.54846 Alpha virt. eigenvalues -- 1.56931 1.60718 1.61359 1.62876 1.63781 Alpha virt. eigenvalues -- 1.67615 1.69520 1.71017 1.72898 1.74224 Alpha virt. eigenvalues -- 1.74964 1.77638 1.78076 1.80666 1.85031 Alpha virt. eigenvalues -- 1.87774 1.90415 1.91413 1.94427 1.97371 Alpha virt. eigenvalues -- 1.97791 1.99876 2.04722 2.08531 2.10952 Alpha virt. eigenvalues -- 2.13004 2.19576 2.25661 2.28602 2.29012 Alpha virt. eigenvalues -- 2.32432 2.36752 2.41334 2.44261 2.45028 Alpha virt. eigenvalues -- 2.51605 2.53417 2.56027 2.56601 2.62096 Alpha virt. eigenvalues -- 2.64705 2.73614 2.74857 2.83809 2.91280 Alpha virt. eigenvalues -- 3.01467 3.21046 3.72926 3.88875 3.91712 Alpha virt. eigenvalues -- 3.93522 3.96767 4.05597 4.13362 4.13798 Alpha virt. eigenvalues -- 4.23013 4.34722 4.52531 8.46446 73.10644 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -483.08383 -62.04532 -56.56665 -56.56216 -56.56168 1 1 C 1S 0.00001 0.00005 0.00018 0.00005 0.00003 2 2S 0.00003 0.00022 0.00136 0.00044 0.00006 3 2PX -0.00007 -0.00064 0.00019 0.00034 0.00013 4 2PY -0.00001 -0.00007 0.00001 -0.00009 -0.00001 5 2PZ 0.00005 0.00046 -0.00010 -0.00020 0.00011 6 3S -0.00010 -0.00073 -0.01206 -0.00172 -0.00063 7 3PX -0.00109 -0.00947 0.01213 -0.00139 -0.00372 8 3PY -0.00012 -0.00106 0.00330 0.00130 0.00000 9 3PZ -0.00021 -0.00180 -0.00364 0.00137 -0.00064 10 4XX 0.00002 0.00016 -0.00034 -0.00013 0.00003 11 4YY 0.00001 0.00008 -0.00007 -0.00015 0.00000 12 4ZZ 0.00004 0.00030 0.00018 0.00012 0.00014 13 4XY 0.00000 0.00003 -0.00064 -0.00019 0.00013 14 4XZ 0.00001 0.00004 0.00011 -0.00009 0.00000 15 4YZ 0.00000 0.00002 0.00018 0.00002 0.00001 16 2 C 1S 0.00006 0.00049 -0.00090 0.00003 0.00012 17 2S 0.00029 0.00255 -0.00496 0.00029 0.00055 18 2PX 0.00008 0.00066 0.00017 -0.00018 -0.00019 19 2PY 0.00019 0.00165 0.00040 0.00013 -0.00019 20 2PZ 0.00001 0.00007 0.00085 0.00018 -0.00031 21 3S -0.00128 -0.01108 0.02759 -0.00304 -0.00473 22 3PX 0.00000 -0.00001 0.00072 0.00161 0.00169 23 3PY -0.00052 -0.00454 0.00439 -0.00131 -0.00085 24 3PZ 0.00103 0.00893 -0.01342 -0.00114 0.00328 25 4XX 0.00003 0.00027 -0.00093 -0.00012 0.00004 26 4YY -0.00009 -0.00081 0.00009 -0.00007 0.00010 27 4ZZ 0.00004 0.00028 -0.00130 0.00010 0.00016 28 4XY -0.00002 -0.00019 0.00029 0.00006 0.00016 29 4XZ -0.00001 -0.00011 -0.00023 -0.00010 0.00000 30 4YZ -0.00004 -0.00036 0.00069 -0.00011 0.00014 31 3 H 1S -0.00004 -0.00037 0.00054 0.00001 -0.00003 32 2S -0.00007 -0.00057 0.00156 0.00119 -0.00178 33 4 C 1S -0.00002 -0.00021 0.00032 -0.00011 -0.00014 34 2S -0.00016 -0.00142 0.00147 -0.00055 -0.00064 35 2PX 0.00005 0.00046 -0.00016 0.00015 0.00009 36 2PY 0.00000 0.00001 -0.00034 0.00004 0.00024 37 2PZ -0.00002 -0.00020 0.00010 0.00002 0.00002 38 3S 0.00142 0.01239 -0.01601 0.00282 0.00699 39 3PX 0.00059 0.00506 -0.00761 -0.00117 0.00072 40 3PY -0.00003 -0.00037 0.00507 -0.00299 -0.00186 41 3PZ -0.00098 -0.00843 0.00605 0.00365 -0.00170 42 4XX -0.00003 -0.00023 0.00056 0.00001 -0.00022 43 4YY 0.00005 0.00043 0.00011 -0.00014 -0.00004 44 4ZZ -0.00001 -0.00008 0.00038 -0.00017 -0.00017 45 4XY -0.00005 -0.00041 0.00027 -0.00012 -0.00018 46 4XZ -0.00003 -0.00025 0.00043 -0.00013 -0.00019 47 4YZ 0.00001 0.00007 -0.00001 0.00006 -0.00005 48 5 O 1S 0.00005 0.00039 -0.00029 -0.00013 0.00014 49 2S 0.00021 0.00180 -0.00129 -0.00057 0.00064 50 2PX 0.00001 0.00009 -0.00018 -0.00003 0.00003 51 2PY -0.00001 -0.00007 0.00025 -0.00001 -0.00010 52 2PZ 0.00000 0.00002 0.00008 -0.00002 -0.00001 53 3S -0.00138 -0.01182 0.00829 0.00393 -0.00371 54 3PX -0.00012 -0.00103 0.00173 0.00033 -0.00017 55 3PY 0.00035 0.00299 -0.00313 -0.00059 0.00131 56 3PZ -0.00019 -0.00163 0.00051 0.00068 -0.00046 57 4XX 0.00012 0.00099 -0.00085 -0.00041 0.00040 58 4YY 0.00011 0.00089 -0.00047 -0.00034 0.00027 59 4ZZ 0.00013 0.00114 -0.00110 -0.00033 0.00048 60 4XY 0.00001 0.00005 -0.00013 -0.00005 0.00000 61 4XZ -0.00002 -0.00014 0.00034 0.00006 -0.00002 62 4YZ 0.00002 0.00018 -0.00014 -0.00007 0.00011 63 6 O 1S -0.00004 -0.00034 0.00012 0.00007 0.00002 64 2S -0.00015 -0.00126 0.00046 0.00048 0.00016 65 2PX -0.00003 -0.00026 0.00011 0.00000 -0.00006 66 2PY 0.00004 0.00036 0.00006 0.00017 0.00001 67 2PZ 0.00002 0.00015 -0.00010 0.00002 -0.00005 68 3S 0.00079 0.00662 -0.00278 -0.00347 -0.00098 69 3PX 0.00022 0.00182 -0.00025 -0.00084 -0.00008 70 3PY -0.00012 -0.00100 -0.00106 -0.00034 0.00012 71 3PZ -0.00009 -0.00074 0.00043 0.00061 0.00064 72 4XX -0.00013 -0.00108 0.00052 0.00002 0.00002 73 4YY -0.00010 -0.00086 0.00018 0.00021 0.00009 74 4ZZ -0.00015 -0.00123 0.00042 0.00013 -0.00008 75 4XY 0.00000 -0.00004 -0.00013 0.00003 0.00006 76 4XZ -0.00003 -0.00029 0.00006 -0.00001 0.00002 77 4YZ 0.00003 0.00022 0.00022 -0.00001 -0.00004 78 7 H 1S 0.00003 0.00029 0.00014 0.00022 0.00013 79 2S 0.00004 0.00038 -0.00059 0.00002 0.00005 80 8 Br 1S 0.99478 -0.42160 0.00016 -0.00004 0.00004 81 2S 0.03195 1.16599 -0.00216 0.00001 0.00003 82 3S -0.04223 -0.27556 0.00432 0.00019 -0.00036 83 4S -0.04243 -0.39735 0.00271 0.00012 -0.00017 84 5S -0.02419 -0.21007 -0.00286 -0.00013 0.00052 85 6S -0.01862 -0.16200 0.01638 0.00068 -0.00166 86 7PX 0.00001 0.00029 0.30113 0.74300 0.55856 87 7PY 0.00002 0.00085 0.87547 -0.02974 -0.43257 88 7PZ 0.00001 0.00037 0.31192 -0.63389 0.67502 89 8PX -0.00002 -0.00018 0.01901 0.04656 0.03496 90 8PY -0.00008 -0.00057 0.05540 -0.00185 -0.02716 91 8PZ -0.00002 -0.00012 0.01965 -0.03969 0.04223 92 9PX 0.00011 0.00094 -0.00631 -0.01399 -0.01031 93 9PY 0.00033 0.00286 -0.01879 0.00049 0.00845 94 9PZ 0.00008 0.00065 -0.00629 0.01175 -0.01235 95 10PX -0.00018 -0.00154 0.00318 0.00635 0.00456 96 10PY -0.00040 -0.00352 0.00826 -0.00024 -0.00353 97 10PZ -0.00014 -0.00120 0.00272 -0.00523 0.00545 98 11XX 0.04039 0.35667 -0.00417 -0.00018 0.00033 99 11YY 0.04038 0.35668 -0.00406 -0.00018 0.00031 100 11ZZ 0.04039 0.35666 -0.00412 -0.00020 0.00033 101 11XY 0.00000 0.00005 -0.00001 -0.00002 0.00000 102 11XZ 0.00000 0.00001 0.00002 0.00002 0.00001 103 11YZ 0.00000 0.00003 0.00001 0.00000 0.00000 104 12XX 0.01040 0.09025 -0.00551 -0.00019 0.00063 105 12YY 0.01048 0.09097 -0.00697 -0.00031 0.00076 106 12ZZ 0.01039 0.09023 -0.00584 -0.00030 0.00073 107 12XY 0.00000 -0.00005 -0.00007 0.00026 0.00016 108 12XZ 0.00000 -0.00001 -0.00020 -0.00009 0.00005 109 12YZ 0.00001 0.00004 -0.00022 -0.00014 0.00018 110 9 C 1S -0.00003 -0.00029 0.00004 0.00006 0.00001 111 2S -0.00009 -0.00079 -0.00005 0.00001 -0.00012 112 2PX 0.00008 0.00066 -0.00018 -0.00028 -0.00013 113 2PY 0.00004 0.00034 0.00000 -0.00019 -0.00019 114 2PZ 0.00000 0.00002 -0.00007 0.00011 0.00003 115 3S 0.00102 0.00871 -0.00233 0.00090 0.00309 116 3PX -0.00100 -0.00860 0.00276 0.00078 -0.00119 117 3PY 0.00011 0.00098 -0.00223 0.00085 0.00108 118 3PZ -0.00013 -0.00110 0.00286 -0.00229 -0.00076 119 4XX -0.00006 -0.00046 0.00021 0.00026 0.00016 120 4YY -0.00008 -0.00069 0.00016 0.00019 0.00008 121 4ZZ -0.00009 -0.00076 0.00022 0.00022 0.00009 122 4XY -0.00001 -0.00011 0.00012 0.00009 -0.00001 123 4XZ 0.00002 0.00015 -0.00010 -0.00006 -0.00006 124 4YZ -0.00001 -0.00006 0.00000 0.00001 -0.00003 125 10 C 1S -0.00001 -0.00005 0.00002 -0.00002 0.00000 126 2S 0.00000 -0.00001 0.00009 -0.00016 -0.00008 127 2PX 0.00002 0.00020 0.00004 -0.00010 -0.00011 128 2PY 0.00003 0.00028 -0.00013 -0.00002 -0.00010 129 2PZ 0.00003 0.00025 -0.00006 -0.00009 -0.00011 130 3S 0.00002 0.00024 -0.00246 0.00230 0.00135 131 3PX 0.00011 0.00096 -0.00060 0.00003 0.00103 132 3PY -0.00003 -0.00025 -0.00018 0.00021 0.00006 133 3PZ -0.00022 -0.00191 0.00199 -0.00018 0.00024 134 4XX -0.00005 -0.00044 0.00012 0.00013 0.00015 135 4YY -0.00002 -0.00015 0.00006 -0.00003 -0.00002 136 4ZZ 0.00001 0.00009 -0.00010 -0.00003 -0.00002 137 4XY 0.00000 0.00004 0.00001 -0.00001 -0.00001 138 4XZ -0.00002 -0.00018 0.00002 0.00005 0.00003 139 4YZ -0.00002 -0.00015 0.00002 0.00001 0.00005 140 11 C 1S 0.00000 -0.00002 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0.000370 0.001486 0.000008 0.000000 0.000000 6 O 0.231566 0.001024 -0.000015 -0.000001 0.000000 0.000000 7 H 0.311056 -0.000536 0.000000 0.000000 0.000000 0.000000 8 Br -0.000536 34.774826 -0.009891 -0.000520 -0.000061 0.000013 9 C 0.000000 -0.009891 4.667775 0.477607 -0.017353 -0.028462 10 C 0.000000 -0.000520 0.477607 4.955887 0.540677 -0.034845 11 C 0.000000 -0.000061 -0.017353 0.540677 4.844187 0.511094 12 C 0.000000 0.000013 -0.028462 -0.034845 0.511094 4.842913 13 C 0.000000 0.000021 -0.021240 -0.036107 -0.028457 0.516985 14 C 0.000000 -0.001202 0.456413 -0.053835 -0.038609 -0.032066 15 H 0.000000 -0.000027 -0.045057 0.004019 0.000117 0.004120 16 H 0.000000 0.000000 0.002967 0.000500 0.003625 -0.034547 17 H 0.000000 0.000000 0.000446 0.004483 -0.035760 0.363810 18 H 0.000000 -0.000001 0.002998 -0.031964 0.366102 -0.034439 19 H 0.000000 0.000322 -0.040327 0.358917 -0.032481 0.004280 20 H -0.000022 0.002062 -0.023012 0.004342 -0.000114 0.000004 13 14 15 16 17 18 1 C 0.007138 -0.032697 -0.005730 -0.000183 -0.000001 -0.000186 2 C -0.000238 0.005470 0.000215 0.000002 0.000000 0.000001 3 H 0.000002 0.000071 0.000004 0.000000 0.000000 0.000003 4 C 0.000001 -0.000173 -0.000005 0.000000 0.000000 0.000000 5 O 0.000000 -0.000045 -0.000005 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 Br 0.000021 -0.001202 -0.000027 0.000000 0.000000 -0.000001 9 C -0.021240 0.456413 -0.045057 0.002967 0.000446 0.002998 10 C -0.036107 -0.053835 0.004019 0.000500 0.004483 -0.031964 11 C -0.028457 -0.038609 0.000117 0.003625 -0.035760 0.366102 12 C 0.516985 -0.032066 0.004120 -0.034547 0.363810 -0.034439 13 C 4.856951 0.523967 -0.032191 0.366066 -0.035489 0.003584 14 C 0.523967 4.962880 0.364130 -0.031120 0.004315 0.000562 15 H -0.032191 0.364130 0.497892 -0.004019 -0.000129 0.000012 16 H 0.366066 -0.031120 -0.004019 0.488615 -0.004112 -0.000114 17 H -0.035489 0.004315 -0.000129 -0.004112 0.487470 -0.004132 18 H 0.003584 0.000562 0.000012 -0.000114 -0.004132 0.491350 19 H 0.000061 0.004359 -0.000096 0.000012 -0.000133 -0.004172 20 H 0.000258 -0.006066 0.005285 -0.000010 0.000000 0.000002 19 20 1 C -0.011304 0.344628 2 C 0.004936 -0.048158 3 H 0.003622 0.003286 4 C 0.000095 -0.003212 5 O 0.000002 0.016775 6 O -0.000004 0.000351 7 H 0.000000 -0.000022 8 Br 0.000322 0.002062 9 C -0.040327 -0.023012 10 C 0.358917 0.004342 11 C -0.032481 -0.000114 12 C 0.004280 0.000004 13 C 0.000061 0.000258 14 C 0.004359 -0.006066 15 H -0.000096 0.005285 16 H 0.000012 -0.000010 17 H -0.000133 0.000000 18 H -0.004172 0.000002 19 H 0.516629 -0.000009 20 H -0.000009 0.442779 Mulliken charges: 1 1 C -0.083368 2 C -0.308496 3 H 0.251937 4 C 0.639326 5 O -0.410203 6 O -0.540565 7 H 0.452399 8 Br 0.084891 9 C 0.176250 10 C -0.124469 11 C -0.120406 12 C -0.079159 13 C -0.121312 14 C -0.126355 15 H 0.211465 16 H 0.212317 17 H 0.219231 18 H 0.210395 19 H 0.195290 20 H 0.260830 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.177463 2 C -0.056559 4 C 0.639326 5 O -0.410203 6 O -0.088165 8 Br 0.084891 9 C 0.176250 10 C 0.070820 11 C 0.089989 12 C 0.140073 13 C 0.091006 14 C 0.085110 Electronic spatial extent (au): = 3213.8573 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9039 Y= 1.0106 Z= 1.4973 Tot= 6.1741 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.8433 YY= -75.8144 ZZ= -68.7467 XY= -2.6180 XZ= -3.3290 YZ= 0.1998 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 30.2915 YY= -18.6796 ZZ= -11.6119 XY= -2.6180 XZ= -3.3290 YZ= 0.1998 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 40.5858 YYY= -41.0489 ZZZ= -6.2208 XYY= -39.2175 XXY= 14.2314 XXZ= 13.7211 XZZ= 1.1271 YZZ= -9.9538 YYZ= 2.5968 XYZ= -27.0247 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1797.4478 YYYY= -587.2482 ZZZZ= -355.0768 XXXY= -93.7095 XXXZ= -38.3073 YYYX= 37.6435 YYYZ= 44.2858 ZZZX= 10.5701 ZZZY= -6.2224 XXYY= -519.2988 XXZZ= -467.0676 YYZZ= -157.1002 XXYZ= 10.1653 YYXZ= -26.5510 ZZXY= 12.4363 N-N= 9.279611967090D+02 E-N=-9.129722902090D+03 KE= 3.049277533646D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -483.083833 583.642241 2 O -62.045319 119.585985 3 O -56.566645 117.114802 4 O -56.562160 117.145231 5 O -56.561676 117.146551 6 O -19.349088 29.025271 7 O -19.297359 29.026398 8 O -10.485607 15.886766 9 O -10.446034 15.883830 10 O -10.436636 15.887983 11 O -10.401183 15.879837 12 O -10.394241 15.881348 13 O -10.393819 15.881013 14 O -10.393374 15.880903 15 O -10.374225 15.880305 16 O -10.372213 15.880155 17 O -8.756020 27.621618 18 O -6.711213 26.124187 19 O -6.697039 26.148764 20 O -6.695326 26.150405 21 O -2.826495 21.387458 22 O -2.823020 21.396568 23 O -2.821637 21.397719 24 O -2.810337 21.405939 25 O -2.810289 21.405717 26 O -1.262029 2.504110 27 O -1.176391 2.819580 28 O -1.058857 1.546304 29 O -1.019019 1.825316 30 O -0.956710 2.053212 31 O -0.936964 1.637752 32 O -0.891087 2.888330 33 O -0.851302 1.762427 34 O -0.796697 1.488079 35 O -0.784041 1.686664 36 O -0.740152 1.627506 37 O -0.710455 1.089669 38 O -0.676223 1.446599 39 O -0.652375 1.521386 40 O -0.642863 1.610303 41 O -0.629057 2.159945 42 O -0.621148 1.705477 43 O -0.608518 1.250222 44 O -0.605060 1.472254 45 O -0.584010 1.483619 46 O -0.569364 1.340351 47 O -0.547773 2.052402 48 O -0.542872 1.793419 49 O -0.537387 1.599848 50 O -0.523690 1.423211 51 O -0.476679 1.735522 52 O -0.470171 2.274859 53 O -0.453876 2.416446 54 O -0.440546 2.110325 55 O -0.439435 1.180040 56 O -0.428439 2.466597 57 V -0.305821 1.621666 58 V -0.206080 2.269804 59 V -0.180993 1.378278 60 V -0.153902 1.659946 61 V -0.110263 1.956161 62 V -0.064156 1.135346 63 V -0.060431 1.160248 64 V -0.051305 1.295669 65 V -0.024843 1.320936 66 V -0.018174 1.670086 67 V -0.002275 1.248887 68 V 0.007577 1.270516 69 V 0.029906 1.631925 70 V 0.038742 1.457757 71 V 0.048827 1.608523 72 V 0.073215 1.885904 73 V 0.090654 1.870671 74 V 0.124761 1.817526 75 V 0.128992 1.660012 76 V 0.132747 1.861356 77 V 0.149185 1.912426 78 V 0.176022 1.846190 79 V 0.211038 1.813685 80 V 0.237322 2.265539 81 V 0.265451 1.877449 82 V 0.269082 2.087109 83 V 0.281458 2.132951 84 V 0.296716 2.353901 85 V 0.313877 2.533921 86 V 0.321499 2.555234 87 V 0.329337 2.222778 88 V 0.337490 2.626447 89 V 0.348545 2.859157 90 V 0.357302 2.459477 91 V 0.362382 2.134388 92 V 0.374977 2.255096 93 V 0.382599 2.034448 94 V 0.405516 2.174884 95 V 0.412757 2.328368 96 V 0.419364 2.124113 97 V 0.431597 2.063582 98 V 0.433808 2.276102 99 V 0.442140 1.996403 100 V 0.452126 2.105766 101 V 0.459001 2.240342 102 V 0.486771 2.247631 103 V 0.494699 2.321424 104 V 0.513073 2.883905 105 V 0.531516 2.669008 106 V 0.586908 2.424810 107 V 0.592148 2.289845 108 V 0.604078 2.455309 109 V 0.611741 2.532384 110 V 0.639199 2.702569 111 V 0.659985 2.858954 112 V 0.665789 2.682606 113 V 0.670817 2.779479 114 V 0.695936 2.564890 115 V 0.700779 2.633884 116 V 0.705890 2.682068 117 V 0.736085 2.831937 118 V 0.747232 2.599704 119 V 0.753608 2.690537 120 V 0.767550 2.590212 121 V 0.779060 2.792489 122 V 0.798076 2.950032 123 V 0.826841 2.806292 124 V 0.838202 2.584690 125 V 0.849419 2.468417 126 V 0.882179 2.353456 127 V 0.902309 2.435190 128 V 0.926956 3.073766 129 V 0.940119 2.515527 130 V 0.959651 2.439691 131 V 0.974655 2.451797 132 V 1.006578 2.352967 133 V 1.044786 2.944916 134 V 1.062594 2.429900 135 V 1.092954 2.778086 136 V 1.128843 2.656743 137 V 1.154364 2.679855 138 V 1.200836 2.624696 139 V 1.243998 2.617352 140 V 1.246665 2.635322 141 V 1.254147 2.586632 142 V 1.267552 2.655213 143 V 1.288820 2.679179 144 V 1.306102 2.701948 145 V 1.312756 2.846374 146 V 1.323049 3.463755 147 V 1.364092 2.778032 148 V 1.399618 4.649743 149 V 1.454991 3.049670 150 V 1.481621 3.267738 151 V 1.548460 3.103218 152 V 1.569306 2.994783 153 V 1.607183 3.112258 154 V 1.613590 3.362580 155 V 1.628760 3.085476 156 V 1.637806 3.096909 157 V 1.676149 3.232083 158 V 1.695202 3.347083 159 V 1.710165 3.147458 160 V 1.728980 3.234798 161 V 1.742238 3.352459 162 V 1.749637 3.393975 163 V 1.776379 3.453379 164 V 1.780755 3.472103 165 V 1.806657 3.322797 166 V 1.850307 3.484933 167 V 1.877739 3.515662 168 V 1.904147 3.429943 169 V 1.914127 3.628885 170 V 1.944266 3.662994 171 V 1.973707 3.376665 172 V 1.977906 3.553310 173 V 1.998756 3.592976 174 V 2.047219 3.492043 175 V 2.085312 3.670943 176 V 2.109517 3.590310 177 V 2.130040 3.567678 178 V 2.195764 3.797580 179 V 2.256612 3.713841 180 V 2.286024 3.922259 181 V 2.290118 3.800545 182 V 2.324324 4.183378 183 V 2.367517 4.139586 184 V 2.413338 4.073877 185 V 2.442609 4.316529 186 V 2.450280 3.930878 187 V 2.516049 4.060202 188 V 2.534171 4.243506 189 V 2.560265 4.544941 190 V 2.566014 4.529217 191 V 2.620964 4.870491 192 V 2.647048 4.599323 193 V 2.736143 4.712347 194 V 2.748568 4.729259 195 V 2.838088 5.111118 196 V 2.912802 4.931900 197 V 3.014671 4.991446 198 V 3.210463 5.223694 199 V 3.729259 10.596485 200 V 3.888745 10.206975 201 V 3.917117 10.212998 202 V 3.935221 10.184478 203 V 3.967671 10.409265 204 V 4.055966 10.257954 205 V 4.133624 10.667994 206 V 4.137983 10.778074 207 V 4.230126 10.206471 208 V 4.347218 10.476002 209 V 4.525305 10.402080 210 V 8.464458 33.337803 211 V 73.106437 337.762906 Total kinetic energy from orbitals= 3.049277533646D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/285526/Gau-28837.EIn" output file "/scratch/webmo-13362/285526/Gau-28837.EOu" message file "/scratch/webmo-13362/285526/Gau-28837.EMs" fchk file "/scratch/webmo-13362/285526/Gau-28837.EFC" mat. el file "/scratch/webmo-13362/285526/Gau-28837.EUF" Writing Wrt12E file "/scratch/webmo-13362/285526/Gau-28837.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 22366 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 1996-2017 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: C9H8O2Br(+1) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.44600 2 C 1 s Val( 2s) 1.00119 -0.34466 3 C 1 s Ryd( 3s) 0.00160 0.87157 4 C 1 s Ryd( 4s) 0.00008 4.06712 5 C 1 px Val( 2p) 1.04099 -0.21718 6 C 1 px Ryd( 3p) 0.00375 0.62345 7 C 1 py Val( 2p) 0.74785 -0.31271 8 C 1 py Ryd( 3p) 0.00399 0.53095 9 C 1 pz Val( 2p) 1.14636 -0.28544 10 C 1 pz Ryd( 3p) 0.00478 0.78872 11 C 1 dxy Ryd( 3d) 0.00088 1.79677 12 C 1 dxz Ryd( 3d) 0.00108 2.06397 13 C 1 dyz Ryd( 3d) 0.00059 1.74065 14 C 1 dx2y2 Ryd( 3d) 0.00074 2.09754 15 C 1 dz2 Ryd( 3d) 0.00093 1.84589 16 C 2 s Cor( 1s) 1.99999 -10.43659 17 C 2 s Val( 2s) 1.09156 -0.42373 18 C 2 s Ryd( 3s) 0.00206 1.18730 19 C 2 s Ryd( 4s) 0.00003 4.11672 20 C 2 px Val( 2p) 1.08036 -0.29894 21 C 2 px Ryd( 3p) 0.00568 0.57040 22 C 2 py Val( 2p) 1.00252 -0.33901 23 C 2 py Ryd( 3p) 0.00236 0.51229 24 C 2 pz Val( 2p) 1.22733 -0.30641 25 C 2 pz Ryd( 3p) 0.00590 0.72005 26 C 2 dxy Ryd( 3d) 0.00125 1.94575 27 C 2 dxz Ryd( 3d) 0.00103 1.96462 28 C 2 dyz Ryd( 3d) 0.00122 1.74638 29 C 2 dx2y2 Ryd( 3d) 0.00091 1.81508 30 C 2 dz2 Ryd( 3d) 0.00144 1.96522 31 H 3 s Val( 1s) 0.69109 -0.04668 32 H 3 s Ryd( 2s) 0.00143 0.47510 33 C 4 s Cor( 1s) 2.00000 -10.48558 34 C 4 s Val( 2s) 0.75786 -0.26578 35 C 4 s Ryd( 3s) 0.00399 1.24703 36 C 4 s Ryd( 4s) 0.00050 3.19548 37 C 4 px Val( 2p) 0.82268 -0.21100 38 C 4 px Ryd( 3p) 0.00560 0.54309 39 C 4 py Val( 2p) 0.81601 -0.20436 40 C 4 py Ryd( 3p) 0.01067 0.51271 41 C 4 pz Val( 2p) 0.73701 -0.16101 42 C 4 pz Ryd( 3p) 0.01603 0.55495 43 C 4 dxy Ryd( 3d) 0.00247 2.10987 44 C 4 dxz Ryd( 3d) 0.00289 2.20263 45 C 4 dyz Ryd( 3d) 0.00145 2.22301 46 C 4 dx2y2 Ryd( 3d) 0.00145 1.95209 47 C 4 dz2 Ryd( 3d) 0.00338 2.12306 48 O 5 s Cor( 1s) 2.00000 -19.29722 49 O 5 s Val( 2s) 1.70557 -0.82058 50 O 5 s Ryd( 3s) 0.00046 1.81907 51 O 5 s Ryd( 4s) 0.00007 3.46393 52 O 5 px Val( 2p) 1.73817 -0.40700 53 O 5 px Ryd( 3p) 0.00169 1.00238 54 O 5 py Val( 2p) 1.54476 -0.41450 55 O 5 py Ryd( 3p) 0.00057 1.03989 56 O 5 pz Val( 2p) 1.54804 -0.41899 57 O 5 pz Ryd( 3p) 0.00066 1.05714 58 O 5 dxy Ryd( 3d) 0.00204 1.80079 59 O 5 dxz Ryd( 3d) 0.00244 1.83852 60 O 5 dyz Ryd( 3d) 0.00441 2.27818 61 O 5 dx2y2 Ryd( 3d) 0.00211 1.83863 62 O 5 dz2 Ryd( 3d) 0.00395 1.92682 63 O 6 s Cor( 1s) 2.00000 -19.34904 64 O 6 s Val( 2s) 1.68036 -0.90858 65 O 6 s Ryd( 3s) 0.00095 1.77233 66 O 6 s Ryd( 4s) 0.00008 3.57250 67 O 6 px Val( 2p) 1.52351 -0.46693 68 O 6 px Ryd( 3p) 0.00115 1.03466 69 O 6 py Val( 2p) 1.74505 -0.48245 70 O 6 py Ryd( 3p) 0.00101 0.96865 71 O 6 pz Val( 2p) 1.71657 -0.48326 72 O 6 pz Ryd( 3p) 0.00122 0.90000 73 O 6 dxy Ryd( 3d) 0.00216 2.02479 74 O 6 dxz Ryd( 3d) 0.00206 2.14222 75 O 6 dyz Ryd( 3d) 0.00255 1.80831 76 O 6 dx2y2 Ryd( 3d) 0.00079 1.77045 77 O 6 dz2 Ryd( 3d) 0.00269 1.85809 78 H 7 s Val( 1s) 0.46662 -0.00024 79 H 7 s Ryd( 2s) 0.00203 0.51782 80 Br 8 s Cor( 2s) 2.00000 -50.56988 81 Br 8 s Cor( 1s) 2.00000 -475.31454 82 Br 8 s Cor( 3s) 1.99990 -27.95909 83 Br 8 s Val( 4s) 1.90853 -0.89888 84 Br 8 s Ryd( 5s) 0.00164 0.38131 85 Br 8 s Ryd( 6s) 0.00003 3.91334 86 Br 8 s Ryd( 7s) 0.00000 47.89388 87 Br 8 s Ryd( 8s) 0.00000 31.06723 88 Br 8 px Cor( 2p) 2.00000 -22.89417 89 Br 8 px Cor( 3p) 1.99999 -40.36589 90 Br 8 px Val( 4p) 1.83186 -0.44160 91 Br 8 px Ryd( 5p) 0.00081 0.41935 92 Br 8 py Cor( 2p) 2.00000 -22.90296 93 Br 8 py Cor( 3p) 1.99997 -40.36966 94 Br 8 py Val( 4p) 1.24614 -0.40945 95 Br 8 py Ryd( 5p) 0.00181 0.45895 96 Br 8 pz Cor( 2p) 2.00000 -22.89422 97 Br 8 pz Cor( 3p) 2.00000 -40.36593 98 Br 8 pz Val( 4p) 1.81342 -0.43695 99 Br 8 pz Ryd( 5p) 0.00106 0.39377 100 Br 8 dxy Cor( 3d) 1.99999 -2.82097 101 Br 8 dxy Ryd( 4d) 0.00251 0.55688 102 Br 8 dxz Cor( 3d) 2.00000 -2.81309 103 Br 8 dxz Ryd( 4d) 0.00047 0.42085 104 Br 8 dyz Cor( 3d) 1.99999 -2.82102 105 Br 8 dyz Ryd( 4d) 0.00244 0.56009 106 Br 8 dx2y2 Cor( 3d) 1.99999 -2.82097 107 Br 8 dx2y2 Ryd( 4d) 0.00235 0.63009 108 Br 8 dz2 Cor( 3d) 2.00000 -2.81575 109 Br 8 dz2 Ryd( 4d) 0.00109 0.51663 110 C 9 s Cor( 1s) 2.00000 -10.40114 111 C 9 s Val( 2s) 0.89373 -0.26040 112 C 9 s Ryd( 3s) 0.00050 0.83570 113 C 9 s Ryd( 4s) 0.00010 4.07615 114 C 9 px Val( 2p) 1.08970 -0.21768 115 C 9 px Ryd( 3p) 0.00500 0.96327 116 C 9 py Val( 2p) 1.04636 -0.28815 117 C 9 py Ryd( 3p) 0.00101 0.57574 118 C 9 pz Val( 2p) 1.09597 -0.23000 119 C 9 pz Ryd( 3p) 0.00435 0.88451 120 C 9 dxy Ryd( 3d) 0.00040 1.82895 121 C 9 dxz Ryd( 3d) 0.00072 2.21204 122 C 9 dyz Ryd( 3d) 0.00063 1.91601 123 C 9 dx2y2 Ryd( 3d) 0.00063 2.12926 124 C 9 dz2 Ryd( 3d) 0.00076 2.04741 125 C 10 s Cor( 1s) 2.00000 -10.39335 126 C 10 s Val( 2s) 0.97435 -0.28511 127 C 10 s Ryd( 3s) 0.00053 1.04246 128 C 10 s Ryd( 4s) 0.00006 3.89145 129 C 10 px Val( 2p) 1.13267 -0.20883 130 C 10 px Ryd( 3p) 0.00392 0.75906 131 C 10 py Val( 2p) 0.91177 -0.27536 132 C 10 py Ryd( 3p) 0.00097 0.49690 133 C 10 pz Val( 2p) 1.08333 -0.21793 134 C 10 pz Ryd( 3p) 0.00366 0.75121 135 C 10 dxy Ryd( 3d) 0.00063 1.77760 136 C 10 dxz Ryd( 3d) 0.00103 2.10085 137 C 10 dyz Ryd( 3d) 0.00052 1.87813 138 C 10 dx2y2 Ryd( 3d) 0.00070 2.09022 139 C 10 dz2 Ryd( 3d) 0.00064 1.99697 140 C 11 s Cor( 1s) 2.00000 -10.37421 141 C 11 s Val( 2s) 0.98397 -0.28103 142 C 11 s Ryd( 3s) 0.00066 1.06892 143 C 11 s Ryd( 4s) 0.00005 3.84608 144 C 11 px Val( 2p) 1.06771 -0.17971 145 C 11 px Ryd( 3p) 0.00449 0.57672 146 C 11 py Val( 2p) 0.99909 -0.27113 147 C 11 py Ryd( 3p) 0.00118 0.52742 148 C 11 pz Val( 2p) 1.16629 -0.22844 149 C 11 pz Ryd( 3p) 0.00491 0.84097 150 C 11 dxy Ryd( 3d) 0.00047 1.81821 151 C 11 dxz Ryd( 3d) 0.00085 2.12542 152 C 11 dyz Ryd( 3d) 0.00068 1.82070 153 C 11 dx2y2 Ryd( 3d) 0.00066 2.11722 154 C 11 dz2 Ryd( 3d) 0.00081 1.93761 155 C 12 s Cor( 1s) 2.00000 -10.39421 156 C 12 s Val( 2s) 1.00083 -0.29969 157 C 12 s Ryd( 3s) 0.00043 1.05245 158 C 12 s Ryd( 4s) 0.00005 3.85701 159 C 12 px Val( 2p) 1.20648 -0.22646 160 C 12 px Ryd( 3p) 0.00545 0.93332 161 C 12 py Val( 2p) 0.84289 -0.26680 162 C 12 py Ryd( 3p) 0.00073 0.47270 163 C 12 pz Val( 2p) 1.01516 -0.19111 164 C 12 pz Ryd( 3p) 0.00311 0.53878 165 C 12 dxy Ryd( 3d) 0.00051 1.68745 166 C 12 dxz Ryd( 3d) 0.00083 2.09809 167 C 12 dyz Ryd( 3d) 0.00062 1.94862 168 C 12 dx2y2 Ryd( 3d) 0.00097 1.95067 169 C 12 dz2 Ryd( 3d) 0.00080 2.05003 170 C 13 s Cor( 1s) 2.00000 -10.37219 171 C 13 s Val( 2s) 0.98415 -0.27930 172 C 13 s Ryd( 3s) 0.00062 1.09362 173 C 13 s Ryd( 4s) 0.00005 3.82408 174 C 13 px Val( 2p) 1.12866 -0.19498 175 C 13 px Ryd( 3p) 0.00492 0.71604 176 C 13 py Val( 2p) 0.98825 -0.26620 177 C 13 py Ryd( 3p) 0.00102 0.49197 178 C 13 pz Val( 2p) 1.12388 -0.21509 179 C 13 pz Ryd( 3p) 0.00453 0.73859 180 C 13 dxy Ryd( 3d) 0.00051 1.77806 181 C 13 dxz Ryd( 3d) 0.00091 2.09834 182 C 13 dyz Ryd( 3d) 0.00059 1.87923 183 C 13 dx2y2 Ryd( 3d) 0.00074 2.08449 184 C 13 dz2 Ryd( 3d) 0.00073 1.99066 185 C 14 s Cor( 1s) 2.00000 -10.39379 186 C 14 s Val( 2s) 0.98074 -0.28852 187 C 14 s Ryd( 3s) 0.00056 1.02370 188 C 14 s Ryd( 4s) 0.00006 3.90804 189 C 14 px Val( 2p) 1.06563 -0.18706 190 C 14 px Ryd( 3p) 0.00374 0.63492 191 C 14 py Val( 2p) 0.90547 -0.27926 192 C 14 py Ryd( 3p) 0.00111 0.52025 193 C 14 pz Val( 2p) 1.12662 -0.23262 194 C 14 pz Ryd( 3p) 0.00418 0.83947 195 C 14 dxy Ryd( 3d) 0.00067 1.80206 196 C 14 dxz Ryd( 3d) 0.00094 2.11434 197 C 14 dyz Ryd( 3d) 0.00062 1.81585 198 C 14 dx2y2 Ryd( 3d) 0.00062 2.13382 199 C 14 dz2 Ryd( 3d) 0.00073 1.95492 200 H 15 s Val( 1s) 0.72861 -0.05071 201 H 15 s Ryd( 2s) 0.00081 0.42908 202 H 16 s Val( 1s) 0.71744 -0.02720 203 H 16 s Ryd( 2s) 0.00060 0.42507 204 H 17 s Val( 1s) 0.72246 -0.03577 205 H 17 s Ryd( 2s) 0.00061 0.42156 206 H 18 s Val( 1s) 0.71896 -0.02959 207 H 18 s Ryd( 2s) 0.00060 0.42329 208 H 19 s Val( 1s) 0.73834 -0.05876 209 H 19 s Ryd( 2s) 0.00087 0.46735 210 H 20 s Val( 1s) 0.70120 -0.05765 211 H 20 s Ryd( 2s) 0.00226 0.47095 Population inversion found on atom Br 8 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 0.04519 2.00000 3.93639 0.01843 5.95481 C 2 -0.42364 1.99999 4.40177 0.02188 6.42364 H 3 0.30749 0.00000 0.69109 0.00143 0.69251 C 4 0.81799 2.00000 3.13356 0.04845 5.18201 O 5 -0.55492 2.00000 6.53655 0.01838 8.55492 O 6 -0.68014 2.00000 6.66549 0.01466 8.68014 H 7 0.53135 0.00000 0.46662 0.00203 0.46865 Br 8 0.18600 27.99983 6.79995 0.01421 34.81400 C 9 -0.13985 2.00000 4.12576 0.01409 6.13985 C 10 -0.11478 2.00000 4.10213 0.01266 6.11478 C 11 -0.23182 2.00000 4.21707 0.01476 6.23182 C 12 -0.07885 2.00000 4.06535 0.01350 6.07885 C 13 -0.23956 2.00000 4.22494 0.01462 6.23956 C 14 -0.09169 2.00000 4.07847 0.01322 6.09169 H 15 0.27057 0.00000 0.72861 0.00081 0.72943 H 16 0.28197 0.00000 0.71744 0.00060 0.71803 H 17 0.27693 0.00000 0.72246 0.00061 0.72307 H 18 0.28044 0.00000 0.71896 0.00060 0.71956 H 19 0.26078 0.00000 0.73834 0.00087 0.73922 H 20 0.29654 0.00000 0.70120 0.00226 0.70346 ==================================================================== * Total * 1.00000 49.99979 61.77213 0.22808 112.00000 Natural Population --------------------------------------------------------- Core 49.99979 ( 99.9996% of 50) Valence 61.77213 ( 99.6325% of 62) Natural Minimal Basis 111.77192 ( 99.7964% of 112) Natural Rydberg Basis 0.22808 ( 0.2036% of 112) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.00)2p( 2.94)3p( 0.01) C 2 [core]2s( 1.09)2p( 3.31)3p( 0.01)3d( 0.01) H 3 1s( 0.69) C 4 [core]2s( 0.76)2p( 2.38)3p( 0.03)3d( 0.01) O 5 [core]2s( 1.71)2p( 4.83)3d( 0.01) O 6 [core]2s( 1.68)2p( 4.99)3d( 0.01) H 7 1s( 0.47) Br 8 [core]4s( 1.91)4p( 4.89)4d( 0.01) C 9 [core]2s( 0.89)2p( 3.23)3p( 0.01) C 10 [core]2s( 0.97)2p( 3.13)3p( 0.01) C 11 [core]2s( 0.98)2p( 3.23)3p( 0.01) C 12 [core]2s( 1.00)2p( 3.06)3p( 0.01) C 13 [core]2s( 0.98)2p( 3.24)3p( 0.01) C 14 [core]2s( 0.98)2p( 3.10)3p( 0.01) H 15 1s( 0.73) H 16 1s( 0.72) H 17 1s( 0.72) H 18 1s( 0.72) H 19 1s( 0.74) H 20 1s( 0.70) 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 1.90 105.09843 6.90157 25 18 0 13 9 10 2 2 1.89 105.09843 6.90157 25 18 0 13 9 10 3 2 1.87 105.98540 6.01460 25 19 0 12 7 8 4 2 1.86 106.46024 5.53976 25 20 0 11 6 7 5 2 1.84 106.46024 5.53976 25 20 0 11 6 7 6 2 1.83 107.57928 4.42072 25 21 0 10 4 6 7 2 1.79 107.94064 4.05936 25 21 0 10 3 5 8 2 1.65 108.63836 3.36164 25 22 0 9 2 5 9 2 1.63 109.30232 2.69768 25 23 0 8 1 5 10 2 1.55 109.30232 2.69768 25 23 0 8 1 5 11 2 1.53 109.80415 2.19585 25 24 0 7 0 5 12 2 1.52 109.34634 2.65366 25 23 0 8 0 6 13 2 1.51 109.34634 2.65366 25 23 0 8 0 6 14 2 1.48 109.34634 2.65366 25 23 0 8 0 6 15 2 1.45 109.34634 2.65366 25 23 0 8 0 6 16 2 1.44 109.34634 2.65366 25 23 0 8 0 6 17 2 1.42 108.78695 3.21305 25 22 0 9 0 6 18 2 1.41 108.78695 3.21305 25 22 0 9 0 6 19 2 1.53 109.80415 2.19585 25 24 0 7 0 5 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 49.99979 (100.000% of 50) Valence Lewis 59.80436 ( 96.459% of 62) ================== ============================= Total Lewis 109.80415 ( 98.039% of 112) ----------------------------------------------------- Valence non-Lewis 2.05106 ( 1.831% of 112) Rydberg non-Lewis 0.14479 ( 0.129% of 112) ================== ============================= Total non-Lewis 2.19585 ( 1.961% of 112) ------------------------------------------------------- (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. (1.99999) 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 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 4. (2.00000) CR ( 1) O 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 5. (2.00000) CR ( 1) O 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 6. (2.00000) CR ( 1)Br 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 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 7. (2.00000) CR ( 2)Br 8 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 8. (1.99990) CR ( 3)Br 8 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 9. (2.00000) CR ( 4)Br 8 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 10. (1.99999) CR ( 5)Br 8 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 11. (2.00000) CR ( 6)Br 8 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 12. (1.99997) CR ( 7)Br 8 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 13. (2.00000) CR ( 8)Br 8 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 14. (2.00000) CR ( 9)Br 8 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 15. (1.99999) CR (10)Br 8 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 16. (2.00000) CR (11)Br 8 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 17. (1.99999) CR (12)Br 8 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 18. (1.99999) CR (13)Br 8 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 19. (2.00000) CR (14)Br 8 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 20. (2.00000) CR ( 1) C 9 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 21. (2.00000) CR ( 1) C 10 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 22. (2.00000) CR ( 1) C 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 23. (2.00000) CR ( 1) C 12 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. (2.00000) CR ( 1) C 13 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 25. (2.00000) CR ( 1) C 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 26. (1.97506) LP ( 1) O 5 s( 58.94%)p 0.70( 41.00%)d 0.00( 0.06%) 0.0000 0.7677 0.0067 -0.0004 -0.0007 0.0006 0.4289 -0.0009 -0.4755 0.0007 0.0008 -0.0001 0.0209 0.0092 -0.0074 27. (1.83305) LP ( 2) O 5 s( 0.01%)p 1.00( 99.75%)d 0.00( 0.24%) 0.0000 0.0071 0.0025 0.0020 0.8818 0.0099 -0.3531 -0.0042 -0.3085 -0.0039 -0.0298 0.0312 -0.0023 -0.0106 -0.0203 28. (1.97173) LP ( 1) O 6 s( 44.10%)p 1.27( 55.80%)d 0.00( 0.09%) 0.0000 0.6641 0.0029 0.0008 -0.0354 -0.0046 -0.4769 0.0057 0.5739 -0.0030 -0.0064 0.0000 0.0233 0.0126 -0.0135 29. (1.79162) LP ( 2) O 6 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0052 -0.0004 0.0002 0.4578 -0.0038 0.6721 -0.0045 0.5807 -0.0048 0.0161 -0.0085 -0.0095 -0.0085 -0.0320 30. (1.99698) LP ( 1)Br 8 s( 88.57%)p 0.13( 11.43%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.9411 0.0058 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0832 0.0019 0.0000 0.0000 0.1803 0.0061 0.0000 0.0000 0.2735 0.0009 0.0000 -0.0008 0.0000 0.0024 0.0000 0.0036 0.0000 0.0007 0.0000 0.0023 31. (1.97672) LP ( 2)Br 8 s( 1.89%)p51.91( 98.06%)d 0.02( 0.05%) 0.0000 0.0000 0.0000 0.1374 0.0014 0.0008 -0.0001 0.0000 0.0000 0.0000 -0.5757 0.0078 0.0000 0.0000 0.5032 -0.0060 0.0000 0.0000 -0.6292 0.0077 0.0000 -0.0068 0.0000 -0.0100 0.0000 -0.0088 0.0000 -0.0146 0.0000 -0.0057 32. (1.87765) LP ( 3)Br 8 s( 1.25%)p78.88( 98.68%)d 0.05( 0.06%) 0.0000 0.0000 0.0000 0.1116 -0.0078 0.0004 -0.0003 -0.0001 0.0000 0.0000 0.7591 -0.0080 0.0000 0.0000 0.0386 -0.0040 0.0000 0.0000 -0.6395 0.0047 0.0000 0.0164 0.0000 -0.0013 0.0000 -0.0148 0.0000 0.0080 0.0000 -0.0094 33. (1.98202) BD ( 1) C 1- C 2 ( 49.53%) 0.7037* C 1 s( 33.24%)p 2.01( 66.69%)d 0.00( 0.07%) 0.0000 0.5765 -0.0074 -0.0007 -0.6236 -0.0059 -0.1401 0.0026 0.5083 -0.0026 0.0063 -0.0213 -0.0078 0.0129 0.0025 ( 50.47%) 0.7105* C 2 s( 29.50%)p 2.39( 70.42%)d 0.00( 0.08%) 0.0000 0.5427 -0.0215 -0.0005 0.6818 0.0203 0.1619 0.0112 -0.4611 -0.0010 0.0047 -0.0245 -0.0044 0.0126 0.0011 34. (1.98231) BD ( 1) C 1- C 9 ( 49.28%) 0.7020* C 1 s( 37.99%)p 1.63( 61.94%)d 0.00( 0.07%) 0.0000 0.6162 -0.0138 -0.0033 0.7493 0.0132 -0.1643 0.0051 0.1750 -0.0083 -0.0094 0.0103 -0.0038 0.0201 -0.0105 ( 50.72%) 0.7122* C 9 s( 34.05%)p 1.94( 65.89%)d 0.00( 0.06%) 0.0000 0.5835 -0.0084 -0.0001 -0.7909 -0.0008 0.1166 0.0007 -0.1407 -0.0030 -0.0063 0.0070 -0.0030 0.0193 -0.0090 35. (1.53694) BD ( 2) C 1- C 9 ( 36.71%) 0.6059* C 1 s( 0.01%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0001 -0.0076 0.0006 0.1101 -0.0033 0.9149 0.0023 0.3871 0.0047 0.0235 0.0113 0.0068 0.0098 0.0078 ( 63.29%) 0.7956* C 9 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.01%) 0.0000 0.0069 0.0007 0.0000 0.0744 -0.0004 0.9237 0.0029 0.3756 0.0016 -0.0092 -0.0046 -0.0019 -0.0031 -0.0022 36. (1.97963) BD ( 1) C 1- H 20 ( 65.08%) 0.8067* C 1 s( 28.75%)p 2.48( 71.17%)d 0.00( 0.08%) 0.0000 0.5359 0.0167 0.0034 -0.1911 0.0028 0.3395 -0.0037 -0.7482 0.0111 -0.0043 0.0103 -0.0181 0.0005 0.0197 ( 34.92%) 0.5909* H 20 s(100.00%) 1.0000 0.0051 37. (1.98031) BD ( 1) C 2- H 3 ( 65.71%) 0.8106* C 2 s( 29.01%)p 2.44( 70.91%)d 0.00( 0.07%) 0.0000 0.5386 -0.0019 0.0012 0.1573 -0.0120 -0.1479 0.0008 0.8139 0.0018 -0.0021 0.0086 -0.0080 0.0014 0.0242 ( 34.29%) 0.5856* H 3 s(100.00%) 1.0000 0.0044 38. (1.97602) BD ( 1) C 2- C 4 ( 54.70%) 0.7396* C 2 s( 28.53%)p 2.50( 71.40%)d 0.00( 0.07%) 0.0000 0.5341 -0.0045 -0.0006 -0.6412 -0.0082 0.5336 0.0033 -0.1326 0.0210 -0.0212 0.0065 -0.0077 0.0033 -0.0117 ( 45.30%) 0.6731* C 4 s( 35.48%)p 1.82( 64.44%)d 0.00( 0.08%) 0.0000 0.5951 0.0264 -0.0025 0.6041 -0.0177 -0.5198 0.0063 0.0943 0.0062 -0.0216 0.0120 -0.0039 -0.0017 -0.0133 39. (1.89667) BD ( 1) C 2-Br 8 ( 50.33%) 0.7094* C 2 s( 13.05%)p 6.65( 86.84%)d 0.01( 0.11%) 0.0000 0.3595 0.0357 -0.0005 -0.3110 -0.0032 -0.8151 0.0059 -0.3255 0.0359 0.0084 0.0034 0.0268 -0.0172 -0.0055 ( 49.67%) 0.7048*Br 8 s( 8.38%)p10.87( 91.11%)d 0.06( 0.51%) 0.0000 0.0000 0.0000 -0.2873 0.0358 -0.0007 -0.0002 -0.0001 0.0000 0.0000 0.2901 0.0089 0.0000 0.0000 0.8406 0.0376 0.0000 0.0000 0.3441 0.0234 0.0000 0.0344 0.0000 0.0107 0.0000 0.0413 0.0000 -0.0404 0.0000 -0.0208 40. (1.99735) BD ( 1) C 4- O 5 ( 34.28%) 0.5855* C 4 s( 34.72%)p 1.88( 65.12%)d 0.00( 0.16%) 0.0000 0.5887 -0.0266 0.0024 -0.0573 -0.0109 0.4914 0.0485 -0.6342 -0.0423 0.0016 0.0056 -0.0313 -0.0162 0.0167 ( 65.72%) 0.8107* O 5 s( 40.79%)p 1.44( 58.85%)d 0.01( 0.36%) 0.0000 0.6386 -0.0125 0.0009 -0.0442 0.0026 -0.5570 0.0064 0.5254 -0.0080 0.0030 -0.0016 -0.0515 -0.0256 0.0173 41. (1.98312) BD ( 2) C 4- O 5 ( 31.99%) 0.5656* C 4 s( 0.23%)p99.99( 99.51%)d 1.13( 0.26%) 0.0000 0.0481 -0.0012 -0.0011 0.4664 -0.0154 0.6954 -0.0174 0.5413 -0.0197 0.0185 -0.0153 -0.0089 -0.0203 -0.0392 ( 68.01%) 0.8247* O 5 s( 0.24%)p99.99( 99.45%)d 1.35( 0.32%) 0.0000 0.0485 -0.0015 0.0005 0.4667 -0.0045 0.6145 -0.0066 0.6317 -0.0070 -0.0167 0.0206 0.0008 0.0238 0.0438 42. (1.99609) BD ( 1) C 4- O 6 ( 32.05%) 0.5661* C 4 s( 29.40%)p 2.39( 70.38%)d 0.01( 0.22%) 0.0000 0.5421 -0.0071 0.0054 -0.6410 -0.0328 -0.0272 0.0031 0.5391 0.0233 0.0099 -0.0392 -0.0016 0.0209 0.0103 ( 67.95%) 0.8243* O 6 s( 34.50%)p 1.89( 65.33%)d 0.00( 0.17%) 0.0000 0.5873 0.0007 0.0036 0.5703 0.0040 0.0950 0.0000 -0.5648 -0.0026 0.0069 -0.0329 -0.0151 0.0116 0.0140 43. (1.98385) BD ( 1) O 6- H 7 ( 76.91%) 0.8770* O 6 s( 21.34%)p 3.68( 78.45%)d 0.01( 0.21%) 0.0000 0.4618 -0.0101 -0.0049 -0.6790 -0.0215 0.5567 -0.0024 -0.1131 0.0192 -0.0313 0.0165 -0.0251 -0.0089 -0.0103 ( 23.09%) 0.4805* H 7 s(100.00%) 1.0000 -0.0085 44. (1.97670) BD ( 1) C 9- C 10 ( 51.93%) 0.7207* C 9 s( 33.28%)p 2.00( 66.67%)d 0.00( 0.05%) 0.0000 0.5769 0.0033 -0.0002 0.2531 -0.0096 -0.3135 0.0003 0.7102 0.0002 -0.0042 0.0084 -0.0136 0.0019 0.0142 ( 48.07%) 0.6933* C 10 s( 33.42%)p 1.99( 66.51%)d 0.00( 0.07%) 0.0000 0.5781 -0.0039 0.0024 -0.2851 -0.0183 0.3067 -0.0003 -0.6995 0.0022 -0.0050 0.0103 -0.0165 0.0017 0.0172 45. (1.97523) BD ( 1) C 9- C 14 ( 52.09%) 0.7218* C 9 s( 32.60%)p 2.07( 67.35%)d 0.00( 0.05%) 0.0000 0.5710 0.0041 0.0002 0.5515 -0.0100 0.1864 0.0009 -0.5783 -0.0017 0.0045 -0.0159 -0.0092 0.0089 0.0074 ( 47.91%) 0.6921* C 14 s( 33.48%)p 1.98( 66.45%)d 0.00( 0.07%) 0.0000 0.5786 -0.0039 0.0024 -0.5530 -0.0161 -0.1908 0.0038 0.5674 -0.0072 0.0062 -0.0195 -0.0103 0.0099 0.0090 46. (1.98307) BD ( 1) C 10- C 11 ( 50.51%) 0.7107* C 10 s( 36.48%)p 1.74( 63.45%)d 0.00( 0.06%) 0.0000 0.6039 -0.0119 0.0004 0.7765 0.0085 -0.1113 -0.0138 0.1337 0.0323 -0.0046 0.0029 -0.0026 0.0223 -0.0103 ( 49.49%) 0.7035* C 11 s( 35.39%)p 1.82( 64.54%)d 0.00( 0.07%) 0.0000 0.5948 -0.0120 0.0001 -0.7890 -0.0237 0.1003 -0.0101 -0.1060 0.0289 -0.0069 0.0087 -0.0038 0.0221 -0.0094 47. (1.65954) BD ( 2) C 10- C 11 ( 47.26%) 0.6874* C 10 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0026 0.0006 0.0001 0.0647 0.0001 0.9223 -0.0041 0.3802 -0.0017 0.0218 0.0086 -0.0055 0.0007 -0.0042 ( 52.74%) 0.7262* C 11 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0003 0.0001 0.0663 -0.0004 0.9225 -0.0082 0.3794 -0.0033 -0.0140 -0.0071 -0.0122 -0.0084 -0.0108 48. (1.98204) BD ( 1) C 10- H 19 ( 63.11%) 0.7944* C 10 s( 30.00%)p 2.33( 69.93%)d 0.00( 0.07%) 0.0000 0.5476 0.0123 -0.0022 -0.5567 0.0202 -0.2053 -0.0011 0.5889 -0.0026 0.0071 -0.0210 -0.0095 0.0104 0.0070 ( 36.89%) 0.6074* H 19 s(100.00%) 1.0000 0.0017 49. (1.98348) BD ( 1) C 11- C 12 ( 50.07%) 0.7076* C 11 s( 34.06%)p 1.93( 65.87%)d 0.00( 0.07%) 0.0000 0.5836 -0.0076 0.0007 0.5410 0.0360 0.1961 -0.0066 -0.5711 0.0097 0.0062 -0.0190 -0.0108 0.0087 0.0098 ( 49.93%) 0.7066* C 12 s( 34.97%)p 1.86( 64.96%)d 0.00( 0.07%) 0.0000 0.5913 -0.0079 0.0008 -0.5177 0.0162 -0.2001 -0.0132 0.5833 0.0294 0.0063 -0.0201 -0.0087 0.0114 0.0060 50. (1.98183) BD ( 1) C 11- H 18 ( 64.09%) 0.8005* C 11 s( 30.49%)p 2.28( 69.44%)d 0.00( 0.07%) 0.0000 0.5520 0.0152 -0.0006 0.2787 -0.0060 -0.3157 0.0073 0.7188 -0.0168 -0.0056 0.0119 -0.0157 0.0016 0.0160 ( 35.91%) 0.5993* H 18 s(100.00%) 1.0000 0.0018 51. (1.98355) BD ( 1) C 12- C 13 ( 49.96%) 0.7068* C 12 s( 35.23%)p 1.84( 64.70%)d 0.00( 0.07%) 0.0000 0.5935 -0.0081 0.0009 -0.2351 0.0275 0.3048 0.0072 -0.7053 -0.0224 -0.0060 0.0126 -0.0156 0.0022 0.0156 ( 50.04%) 0.7074* C 13 s( 34.17%)p 1.92( 65.76%)d 0.00( 0.07%) 0.0000 0.5845 -0.0081 0.0005 0.2645 0.0379 -0.3034 -0.0038 0.7029 0.0027 -0.0041 0.0085 -0.0166 0.0009 0.0181 52. (1.98335) BD ( 1) C 12- H 17 ( 63.89%) 0.7993* C 12 s( 29.73%)p 2.36( 70.20%)d 0.00( 0.08%) 0.0000 0.5451 0.0127 -0.0014 0.8187 -0.0182 -0.1139 0.0027 0.1359 -0.0033 -0.0063 0.0071 -0.0025 0.0230 -0.0113 ( 36.11%) 0.6009* H 17 s(100.00%) 1.0000 0.0018 53. (1.98328) BD ( 1) C 13- C 14 ( 49.58%) 0.7042* C 13 s( 35.15%)p 1.84( 64.78%)d 0.00( 0.07%) 0.0000 0.5928 -0.0115 0.0000 -0.7816 -0.0098 0.1159 0.0144 -0.1481 -0.0342 -0.0050 0.0039 -0.0028 0.0236 -0.0109 ( 50.42%) 0.7100* C 14 s( 36.35%)p 1.75( 63.58%)d 0.00( 0.06%) 0.0000 0.6028 -0.0127 0.0005 0.7821 0.0206 -0.0985 0.0105 0.1146 -0.0290 -0.0065 0.0089 -0.0035 0.0209 -0.0088 54. (1.63110) BD ( 2) C 13- C 14 ( 53.88%) 0.7340* C 13 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0005 0.0001 0.0000 -0.0657 0.0006 -0.9244 0.0082 -0.3747 0.0037 0.0197 0.0071 -0.0094 -0.0016 -0.0075 ( 46.12%) 0.6791* C 14 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0014 -0.0001 0.0000 -0.0629 0.0006 -0.9250 0.0037 -0.3738 0.0015 -0.0178 -0.0083 -0.0102 -0.0074 -0.0088 55. (1.98155) BD ( 1) C 13- H 16 ( 64.17%) 0.8010* C 13 s( 30.62%)p 2.26( 69.31%)d 0.00( 0.07%) 0.0000 0.5532 0.0153 -0.0004 0.5588 -0.0127 0.1975 -0.0046 -0.5843 0.0138 0.0063 -0.0197 -0.0089 0.0105 0.0068 ( 35.83%) 0.5986* H 16 s(100.00%) 1.0000 0.0018 56. (1.98251) BD ( 1) C 14- H 15 ( 63.59%) 0.7974* C 14 s( 30.08%)p 2.32( 69.85%)d 0.00( 0.07%) 0.0000 0.5483 0.0129 -0.0022 -0.2772 0.0178 0.3122 -0.0053 -0.7237 0.0091 -0.0060 0.0130 -0.0161 0.0014 0.0165 ( 36.41%) 0.6034* H 15 s(100.00%) 1.0000 0.0020 ---------------- non-Lewis ---------------------------------------------------- 57. (0.80518) LV ( 1) C 12 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0006 -0.0001 0.0000 -0.0665 0.0004 -0.9237 0.0069 -0.3765 0.0028 0.0196 0.0084 0.0027 0.0044 0.0027 58. (0.01511) BD*( 1) C 1- C 2 ( 50.47%) 0.7105* C 1 s( 33.24%)p 2.01( 66.69%)d 0.00( 0.07%) 0.0000 0.5765 -0.0074 -0.0007 -0.6236 -0.0059 -0.1401 0.0026 0.5083 -0.0026 0.0063 -0.0213 -0.0078 0.0129 0.0025 ( 49.53%) -0.7037* C 2 s( 29.50%)p 2.39( 70.42%)d 0.00( 0.08%) 0.0000 0.5427 -0.0215 -0.0005 0.6818 0.0203 0.1619 0.0112 -0.4611 -0.0010 0.0047 -0.0245 -0.0044 0.0126 0.0011 59. (0.01907) BD*( 1) C 1- C 9 ( 50.72%) 0.7122* C 1 s( 37.99%)p 1.63( 61.94%)d 0.00( 0.07%) 0.0000 0.6162 -0.0138 -0.0033 0.7493 0.0132 -0.1643 0.0051 0.1750 -0.0083 -0.0094 0.0103 -0.0038 0.0201 -0.0105 ( 49.28%) -0.7020* C 9 s( 34.05%)p 1.94( 65.89%)d 0.00( 0.06%) 0.0000 0.5835 -0.0084 -0.0001 -0.7909 -0.0008 0.1166 0.0007 -0.1407 -0.0030 -0.0063 0.0070 -0.0030 0.0193 -0.0090 60. (0.16765) BD*( 2) C 1- C 9 ( 63.29%) 0.7956* C 1 s( 0.01%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 -0.0001 0.0076 -0.0006 -0.1101 0.0033 -0.9149 -0.0023 -0.3871 -0.0047 -0.0235 -0.0113 -0.0068 -0.0098 -0.0078 ( 36.71%) -0.6059* C 9 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.01%) 0.0000 -0.0069 -0.0007 0.0000 -0.0744 0.0004 -0.9237 -0.0029 -0.3756 -0.0016 0.0092 0.0046 0.0019 0.0031 0.0022 61. (0.01534) BD*( 1) C 1- H 20 ( 34.92%) 0.5909* C 1 s( 28.75%)p 2.48( 71.17%)d 0.00( 0.08%) 0.0000 -0.5359 -0.0167 -0.0034 0.1911 -0.0028 -0.3395 0.0037 0.7482 -0.0111 0.0043 -0.0103 0.0181 -0.0005 -0.0197 ( 65.08%) -0.8067* H 20 s(100.00%) -1.0000 -0.0051 62. (0.01833) BD*( 1) C 2- H 3 ( 34.29%) 0.5856* C 2 s( 29.01%)p 2.44( 70.91%)d 0.00( 0.07%) 0.0000 -0.5386 0.0019 -0.0012 -0.1573 0.0120 0.1479 -0.0008 -0.8139 -0.0018 0.0021 -0.0086 0.0080 -0.0014 -0.0242 ( 65.71%) -0.8106* H 3 s(100.00%) -1.0000 -0.0044 63. (0.09014) BD*( 1) C 2- C 4 ( 45.30%) 0.6731* C 2 s( 28.53%)p 2.50( 71.40%)d 0.00( 0.07%) 0.0000 -0.5341 0.0045 0.0006 0.6412 0.0082 -0.5336 -0.0033 0.1326 -0.0210 0.0212 -0.0065 0.0077 -0.0033 0.0117 ( 54.70%) -0.7396* C 4 s( 35.48%)p 1.82( 64.44%)d 0.00( 0.08%) 0.0000 -0.5951 -0.0264 0.0025 -0.6041 0.0177 0.5198 -0.0063 -0.0943 -0.0062 0.0216 -0.0120 0.0039 0.0017 0.0133 64. (0.03419) BD*( 1) C 2-Br 8 ( 49.67%) 0.7048* C 2 s( 13.05%)p 6.65( 86.84%)d 0.01( 0.11%) 0.0000 0.3595 0.0357 -0.0005 -0.3110 -0.0032 -0.8151 0.0059 -0.3255 0.0359 0.0084 0.0034 0.0268 -0.0172 -0.0055 ( 50.33%) -0.7094*Br 8 s( 8.38%)p10.87( 91.11%)d 0.06( 0.51%) 0.0000 0.0000 0.0000 -0.2873 0.0358 -0.0007 -0.0002 -0.0001 0.0000 0.0000 0.2901 0.0089 0.0000 0.0000 0.8406 0.0376 0.0000 0.0000 0.3441 0.0234 0.0000 0.0344 0.0000 0.0107 0.0000 0.0413 0.0000 -0.0404 0.0000 -0.0208 65. (0.02379) BD*( 1) C 4- O 5 ( 65.72%) 0.8107* C 4 s( 34.72%)p 1.88( 65.12%)d 0.00( 0.16%) 0.0000 0.5887 -0.0266 0.0024 -0.0573 -0.0109 0.4914 0.0485 -0.6342 -0.0423 0.0016 0.0056 -0.0313 -0.0162 0.0167 ( 34.28%) -0.5855* O 5 s( 40.79%)p 1.44( 58.85%)d 0.01( 0.36%) 0.0000 0.6386 -0.0125 0.0009 -0.0442 0.0026 -0.5570 0.0064 0.5254 -0.0080 0.0030 -0.0016 -0.0515 -0.0256 0.0173 66. (0.23267) BD*( 2) C 4- O 5 ( 68.01%) 0.8247* C 4 s( 0.23%)p99.99( 99.51%)d 1.13( 0.26%) 0.0000 0.0481 -0.0012 -0.0011 0.4664 -0.0154 0.6954 -0.0174 0.5413 -0.0197 0.0185 -0.0153 -0.0089 -0.0203 -0.0392 ( 31.99%) -0.5656* O 5 s( 0.24%)p99.99( 99.45%)d 1.35( 0.32%) 0.0000 0.0485 -0.0015 0.0005 0.4667 -0.0045 0.6145 -0.0066 0.6317 -0.0070 -0.0167 0.0206 0.0008 0.0238 0.0438 67. (0.09092) BD*( 1) C 4- O 6 ( 67.95%) 0.8243* C 4 s( 29.40%)p 2.39( 70.38%)d 0.01( 0.22%) 0.0000 0.5421 -0.0071 0.0054 -0.6410 -0.0328 -0.0272 0.0031 0.5391 0.0233 0.0099 -0.0392 -0.0016 0.0209 0.0103 ( 32.05%) -0.5661* O 6 s( 34.50%)p 1.89( 65.33%)d 0.00( 0.17%) 0.0000 0.5873 0.0007 0.0036 0.5703 0.0040 0.0950 0.0000 -0.5648 -0.0026 0.0069 -0.0329 -0.0151 0.0116 0.0140 68. (0.01118) BD*( 1) O 6- H 7 ( 23.09%) 0.4805* O 6 s( 21.34%)p 3.68( 78.45%)d 0.01( 0.21%) 0.0000 -0.4618 0.0101 0.0049 0.6790 0.0215 -0.5567 0.0024 0.1131 -0.0192 0.0313 -0.0165 0.0251 0.0089 0.0103 ( 76.91%) -0.8770* H 7 s(100.00%) -1.0000 0.0085 69. (0.02574) BD*( 1) C 9- C 10 ( 48.07%) 0.6933* C 9 s( 33.28%)p 2.00( 66.67%)d 0.00( 0.05%) 0.0000 -0.5769 -0.0033 0.0002 -0.2531 0.0096 0.3135 -0.0003 -0.7102 -0.0002 0.0042 -0.0084 0.0136 -0.0019 -0.0142 ( 51.93%) -0.7207* C 10 s( 33.42%)p 1.99( 66.51%)d 0.00( 0.07%) 0.0000 -0.5781 0.0039 -0.0024 0.2851 0.0183 -0.3067 0.0003 0.6995 -0.0022 0.0050 -0.0103 0.0165 -0.0017 -0.0172 70. (0.02191) BD*( 1) C 9- C 14 ( 47.91%) 0.6921* C 9 s( 32.60%)p 2.07( 67.35%)d 0.00( 0.05%) 0.0000 -0.5710 -0.0041 -0.0002 -0.5515 0.0100 -0.1864 -0.0009 0.5783 0.0017 -0.0045 0.0159 0.0092 -0.0089 -0.0074 ( 52.09%) -0.7218* C 14 s( 33.48%)p 1.98( 66.45%)d 0.00( 0.07%) 0.0000 -0.5786 0.0039 -0.0024 0.5530 0.0161 0.1908 -0.0038 -0.5674 0.0072 -0.0062 0.0195 0.0103 -0.0099 -0.0090 71. (0.01157) BD*( 1) C 10- C 11 ( 49.49%) 0.7035* C 10 s( 36.48%)p 1.74( 63.45%)d 0.00( 0.06%) 0.0000 0.6039 -0.0119 0.0004 0.7765 0.0085 -0.1113 -0.0138 0.1337 0.0323 -0.0046 0.0029 -0.0026 0.0223 -0.0103 ( 50.51%) -0.7107* C 11 s( 35.39%)p 1.82( 64.54%)d 0.00( 0.07%) 0.0000 0.5948 -0.0120 0.0001 -0.7890 -0.0237 0.1003 -0.0101 -0.1060 0.0289 -0.0069 0.0087 -0.0038 0.0221 -0.0094 72. (0.18309) BD*( 2) C 10- C 11 ( 52.74%) 0.7262* C 10 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0026 0.0006 0.0001 0.0647 0.0001 0.9223 -0.0041 0.3802 -0.0017 0.0218 0.0086 -0.0055 0.0007 -0.0042 ( 47.26%) -0.6874* C 11 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0003 0.0001 0.0663 -0.0004 0.9225 -0.0082 0.3794 -0.0033 -0.0140 -0.0071 -0.0122 -0.0084 -0.0108 73. (0.01139) BD*( 1) C 10- H 19 ( 36.89%) 0.6074* C 10 s( 30.00%)p 2.33( 69.93%)d 0.00( 0.07%) 0.0000 -0.5476 -0.0123 0.0022 0.5567 -0.0202 0.2053 0.0011 -0.5889 0.0026 -0.0071 0.0210 0.0095 -0.0104 -0.0070 ( 63.11%) -0.7944* H 19 s(100.00%) -1.0000 -0.0017 74. (0.01384) BD*( 1) C 11- C 12 ( 49.93%) 0.7066* C 11 s( 34.06%)p 1.93( 65.87%)d 0.00( 0.07%) 0.0000 -0.5836 0.0076 -0.0007 -0.5410 -0.0360 -0.1961 0.0066 0.5711 -0.0097 -0.0062 0.0190 0.0108 -0.0087 -0.0098 ( 50.07%) -0.7076* C 12 s( 34.97%)p 1.86( 64.96%)d 0.00( 0.07%) 0.0000 -0.5913 0.0079 -0.0008 0.5177 -0.0162 0.2001 0.0132 -0.5833 -0.0294 -0.0063 0.0201 0.0087 -0.0114 -0.0060 75. (0.01130) BD*( 1) C 11- H 18 ( 35.91%) 0.5993* C 11 s( 30.49%)p 2.28( 69.44%)d 0.00( 0.07%) 0.0000 -0.5520 -0.0152 0.0006 -0.2787 0.0060 0.3157 -0.0073 -0.7188 0.0168 0.0056 -0.0119 0.0157 -0.0016 -0.0160 ( 64.09%) -0.8005* H 18 s(100.00%) -1.0000 -0.0018 76. (0.01364) BD*( 1) C 12- C 13 ( 50.04%) 0.7074* C 12 s( 35.23%)p 1.84( 64.70%)d 0.00( 0.07%) 0.0000 0.5935 -0.0081 0.0009 -0.2351 0.0275 0.3048 0.0072 -0.7053 -0.0224 -0.0060 0.0126 -0.0156 0.0022 0.0156 ( 49.96%) -0.7068* C 13 s( 34.17%)p 1.92( 65.76%)d 0.00( 0.07%) 0.0000 0.5845 -0.0081 0.0005 0.2645 0.0379 -0.3034 -0.0038 0.7029 0.0027 -0.0041 0.0085 -0.0166 0.0009 0.0181 77. (0.00992) BD*( 1) C 12- H 17 ( 36.11%) 0.6009* C 12 s( 29.73%)p 2.36( 70.20%)d 0.00( 0.08%) 0.0000 -0.5451 -0.0127 0.0014 -0.8187 0.0182 0.1139 -0.0027 -0.1359 0.0033 0.0063 -0.0071 0.0025 -0.0230 0.0113 ( 63.89%) -0.7993* H 17 s(100.00%) -1.0000 -0.0018 78. (0.01150) BD*( 1) C 13- C 14 ( 50.42%) 0.7100* C 13 s( 35.15%)p 1.84( 64.78%)d 0.00( 0.07%) 0.0000 -0.5928 0.0115 0.0000 0.7816 0.0098 -0.1159 -0.0144 0.1481 0.0342 0.0050 -0.0039 0.0028 -0.0236 0.0109 ( 49.58%) -0.7042* C 14 s( 36.35%)p 1.75( 63.58%)d 0.00( 0.06%) 0.0000 -0.6028 0.0127 -0.0005 -0.7821 -0.0206 0.0985 -0.0105 -0.1146 0.0290 0.0065 -0.0089 0.0035 -0.0209 0.0088 79. (0.19146) BD*( 2) C 13- C 14 ( 46.12%) 0.6791* C 13 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0005 -0.0001 0.0000 0.0657 -0.0006 0.9244 -0.0082 0.3747 -0.0037 -0.0197 -0.0071 0.0094 0.0016 0.0075 ( 53.88%) -0.7340* C 14 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0014 0.0001 0.0000 0.0629 -0.0006 0.9250 -0.0037 0.3738 -0.0015 0.0178 0.0083 0.0102 0.0074 0.0088 80. (0.01148) BD*( 1) C 13- H 16 ( 35.83%) 0.5986* C 13 s( 30.62%)p 2.26( 69.31%)d 0.00( 0.07%) 0.0000 -0.5532 -0.0153 0.0004 -0.5588 0.0127 -0.1975 0.0046 0.5843 -0.0138 -0.0063 0.0197 0.0089 -0.0105 -0.0068 ( 64.17%) -0.8010* H 16 s(100.00%) -1.0000 -0.0018 81. (0.01065) BD*( 1) C 14- H 15 ( 36.41%) 0.6034* C 14 s( 30.08%)p 2.32( 69.85%)d 0.00( 0.07%) 0.0000 -0.5483 -0.0129 0.0022 0.2772 -0.0178 -0.3122 0.0053 0.7237 -0.0091 0.0060 -0.0130 0.0161 -0.0014 -0.0165 ( 63.59%) -0.7974* H 15 s(100.00%) -1.0000 -0.0020 82. (0.00584) RY ( 1) C 1 s( 3.90%)p23.20( 90.59%)d 1.41( 5.50%) 0.0000 0.0008 0.1975 -0.0061 0.0056 0.2457 -0.0102 -0.4596 0.0215 0.7961 -0.0385 0.1188 -0.0855 -0.1075 0.1434 83. (0.00367) RY ( 2) C 1 s( 1.92%)p50.30( 96.41%)d 0.87( 1.67%) 0.0000 0.0030 0.1384 0.0030 0.0066 -0.5418 -0.0074 0.6538 0.0034 0.4930 -0.0576 0.1032 0.0486 -0.0042 0.0201 84. (0.00346) RY ( 3) C 1 s( 2.87%)p33.20( 95.14%)d 0.70( 2.00%) 0.0000 -0.0043 0.1691 0.0059 -0.0067 0.7814 0.0011 0.5803 0.0022 0.0630 0.0743 -0.0942 0.0514 -0.0292 0.0454 85. (0.00092) RY ( 4) C 1 s( 21.61%)p 0.07( 1.59%)d 3.55( 76.80%) 0.0000 -0.0046 0.4548 -0.0962 0.0093 -0.0459 0.0196 -0.0467 0.0134 -0.1048 -0.7191 -0.4680 -0.0169 0.1055 0.1430 86. (0.00066) RY ( 5) C 1 s( 65.97%)p 0.08( 5.32%)d 0.44( 28.70%) 0.0000 0.0081 0.7981 -0.1509 0.0093 -0.1211 -0.0085 -0.1003 0.0064 -0.1682 0.5060 0.0321 0.0383 -0.0166 -0.1679 87. (0.00018) RY ( 6) C 1 s( 1.45%)p 1.11( 1.61%)d66.89( 96.95%) 0.0000 0.0061 0.0888 -0.0811 -0.0241 0.1202 0.0120 -0.0116 0.0044 -0.0269 -0.4249 0.5205 0.1961 -0.0572 -0.6901 88. (0.00006) RY ( 7) C 1 s( 30.85%)p 0.05( 1.50%)d 2.19( 67.65%) 89. (0.00004) RY ( 8) C 1 s( 19.50%)p 0.16( 3.06%)d 3.97( 77.44%) 90. (0.00002) RY ( 9) C 1 s( 50.01%)p 0.03( 1.51%)d 0.97( 48.47%) 91. (0.00001) RY (10) C 1 s( 1.94%)p 1.84( 3.57%)d48.80( 94.49%) 92. (0.00583) RY ( 1) C 2 s( 0.03%)p99.99( 94.25%)d99.99( 5.73%) 0.0000 0.0149 -0.0007 -0.0058 -0.0304 0.7630 -0.0142 0.1617 0.0083 -0.5771 0.1665 0.0313 -0.1128 0.0361 -0.1206 93. (0.00534) RY ( 2) C 2 s( 0.02%)p99.99( 93.16%)d99.99( 6.82%) 0.0000 0.0097 -0.0090 -0.0074 -0.0071 -0.5672 -0.0113 0.4612 -0.0147 -0.6299 -0.0708 -0.0905 -0.1376 -0.1898 -0.0019 94. (0.00162) RY ( 3) C 2 s( 1.39%)p56.39( 78.12%)d14.80( 20.50%) 0.0000 -0.0158 0.1165 0.0053 0.0150 0.1411 0.0173 0.7275 0.0226 0.4806 0.1088 -0.0387 -0.0257 -0.2589 -0.3521 95. (0.00072) RY ( 4) C 2 s( 12.75%)p 0.24( 3.00%)d 6.61( 84.26%) 0.0000 0.0038 0.3566 0.0157 0.0016 -0.1664 0.0185 0.0176 -0.0131 0.0381 0.7417 0.3484 -0.3004 0.1691 0.2286 96. (0.00060) RY ( 5) C 2 s( 45.29%)p 0.06( 2.90%)d 1.14( 51.81%) 0.0000 0.0006 0.6727 -0.0181 0.0186 0.1176 0.0364 0.0883 -0.0031 -0.0753 -0.2456 0.1465 0.4652 -0.2406 0.4025 97. (0.00028) RY ( 6) C 2 s( 12.38%)p 1.52( 18.81%)d 5.56( 68.82%) 0.0000 0.0132 0.3438 0.0735 0.0104 -0.1165 0.0209 -0.3955 0.0171 -0.1314 0.3138 -0.3342 0.2089 -0.3016 -0.5860 98. (0.00022) RY ( 7) C 2 s( 1.76%)p 3.05( 5.37%)d52.77( 92.87%) 0.0000 0.0045 0.1216 0.0529 0.0249 0.0145 -0.0060 -0.2294 -0.0119 0.0066 -0.3500 0.5736 -0.4949 -0.4117 -0.2507 99. (0.00020) RY ( 8) C 2 s( 20.93%)p 0.06( 1.27%)d 3.72( 77.79%) 0.0000 -0.0025 0.4561 0.0360 0.0099 -0.0702 -0.0084 0.0845 0.0053 -0.0219 -0.3367 -0.0364 -0.1508 0.7198 -0.3498 100. (0.00005) RY ( 9) C 2 s( 26.83%)p 0.09( 2.51%)d 2.63( 70.65%) 101. (0.00001) RY (10) C 2 s( 78.53%)p 0.01( 1.05%)d 0.26( 20.42%) 102. (0.00144) RY ( 1) H 3 s(100.00%) -0.0044 1.0000 103. (0.02280) RY ( 1) C 4 s( 5.61%)p16.69( 93.60%)d 0.14( 0.79%) 0.0000 0.0194 0.2358 0.0109 0.0081 -0.1854 0.0407 -0.5338 -0.0538 0.7824 0.0076 -0.0662 0.0204 0.0550 0.0042 104. (0.00876) RY ( 2) C 4 s( 3.33%)p14.53( 48.44%)d14.46( 48.22%) 0.0000 0.0363 0.1619 0.0764 -0.0401 0.5682 0.0142 -0.3825 0.0142 -0.1154 -0.3846 0.4824 -0.0343 -0.2018 -0.2443 105. (0.00395) RY ( 3) C 4 s( 0.01%)p15.12( 0.22%)d99.99( 99.76%) 0.0000 0.0001 0.0072 0.0098 0.0234 0.0053 0.0301 0.0030 0.0269 -0.0038 -0.4681 0.0856 0.2867 0.0663 0.8274 106. (0.00267) RY ( 4) C 4 s( 37.44%)p 0.58( 21.89%)d 1.09( 40.67%) 0.0000 0.0079 0.6051 0.0902 0.0066 0.4609 0.0023 0.0451 0.0032 -0.0664 0.3945 -0.2726 -0.2598 0.0108 0.3304 107. (0.00253) RY ( 5) C 4 s( 0.44%)p99.99( 87.98%)d26.62( 11.58%) 0.0000 0.0048 -0.0250 0.0609 -0.0066 -0.2927 -0.0257 -0.6979 -0.0221 -0.5532 0.1112 -0.2656 0.0273 -0.1513 0.0962 108. (0.00125) RY ( 6) C 4 s( 0.25%)p40.46( 10.31%)d99.99( 89.43%) 0.0000 0.0203 0.0321 0.0332 0.0116 0.2991 0.0185 -0.0758 -0.0270 -0.0819 -0.1342 -0.3998 0.5254 0.6071 -0.2681 109. (0.00062) RY ( 7) C 4 s( 69.80%)p 0.26( 18.01%)d 0.17( 12.18%) 0.0000 -0.0106 0.6110 -0.5697 -0.0250 -0.3631 0.0166 0.0784 -0.0047 -0.2030 -0.1584 0.2110 0.0241 0.1852 -0.1318 110. (0.00027) RY ( 8) C 4 s( 78.15%)p 0.20( 15.74%)d 0.08( 6.11%) 0.0000 -0.0161 0.3813 0.7974 -0.0105 -0.3442 0.0080 0.1817 -0.0045 -0.0759 -0.1375 0.1073 0.1077 0.0046 -0.1380 111. (0.00018) RY ( 9) C 4 s( 4.83%)p 0.69( 3.32%)d19.03( 91.85%) 0.0000 0.0097 0.1692 -0.1398 -0.0130 0.0553 -0.0020 0.1524 -0.0097 0.0816 0.0374 -0.2365 0.5937 -0.7057 -0.1032 112. (0.00000) RY (10) C 4 s( 0.30%)p 3.37( 1.02%)d99.99( 98.68%) 113. (0.00186) RY ( 1) O 5 s( 0.51%)p99.99( 98.85%)d 1.25( 0.64%) 0.0000 0.0040 0.0487 0.0520 0.0111 -0.8578 -0.0090 0.3115 0.0008 0.3943 -0.0001 -0.0316 0.0364 0.0636 -0.0042 114. (0.00057) RY ( 2) O 5 s( 1.10%)p87.08( 95.81%)d 2.80( 3.09%) 0.0000 0.0008 0.1030 0.0196 -0.0063 -0.4849 -0.0077 -0.6463 -0.0040 -0.5525 -0.0876 -0.0452 0.0813 -0.1113 0.0463 115. (0.00018) RY ( 3) O 5 s( 83.20%)p 0.04( 3.22%)d 0.16( 13.59%) 0.0000 0.0031 0.9121 -0.0042 -0.0124 0.0833 0.0037 -0.0436 0.0201 0.1508 -0.0692 0.2447 -0.0286 -0.1671 -0.2060 116. (0.00012) RY ( 4) O 5 s( 10.31%)p 7.65( 78.89%)d 1.05( 10.80%) 0.0000 0.0110 -0.1282 0.2942 -0.0008 0.0960 -0.0164 -0.6226 0.0194 0.6256 0.0137 -0.0105 0.2601 0.1571 -0.1239 117. (0.00006) RY ( 5) O 5 s( 71.41%)p 0.19( 13.86%)d 0.21( 14.72%) 118. (0.00002) RY ( 6) O 5 s( 17.58%)p 0.09( 1.50%)d 4.60( 80.93%) 119. (0.00001) RY ( 7) O 5 s( 2.63%)p 0.20( 0.52%)d36.84( 96.85%) 120. (0.00001) RY ( 8) O 5 s( 0.18%)p14.97( 2.64%)d99.99( 97.18%) 121. (0.00000) RY ( 9) O 5 s( 12.11%)p 0.37( 4.50%)d 6.89( 83.40%) 122. (0.00000) RY (10) O 5 s( 1.00%)p 1.16( 1.17%)d97.45( 97.83%) 123. (0.00136) RY ( 1) O 6 s( 36.98%)p 1.57( 58.06%)d 0.13( 4.96%) 0.0000 0.0014 0.6050 -0.0612 -0.0111 -0.3022 0.0084 0.6127 -0.0009 -0.3371 0.1673 -0.0490 -0.0415 -0.0586 0.1186 124. (0.00081) RY ( 2) O 6 s( 0.14%)p99.99( 94.79%)d35.30( 5.06%) 0.0000 -0.0002 0.0368 -0.0090 0.0000 -0.4746 0.0007 -0.6051 0.0007 -0.5971 -0.1027 0.0034 0.0611 -0.0085 0.1904 125. (0.00061) RY ( 3) O 6 s( 48.26%)p 0.88( 42.37%)d 0.19( 9.37%) 0.0000 -0.0042 0.6853 -0.1140 0.0043 -0.1055 0.0028 -0.3900 -0.0059 0.5103 -0.0643 -0.0458 0.2044 0.1684 -0.1315 126. (0.00006) RY ( 4) O 6 s( 17.18%)p 3.91( 67.21%)d 0.91( 15.61%) 127. (0.00004) RY ( 5) O 6 s( 16.32%)p 1.30( 21.19%)d 3.83( 62.50%) 128. (0.00002) RY ( 6) O 6 s( 1.90%)p 1.35( 2.56%)d50.29( 95.54%) 129. (0.00001) RY ( 7) O 6 s( 62.67%)p 0.05( 3.01%)d 0.55( 34.32%) 130. (0.00001) RY ( 8) O 6 s( 0.50%)p12.88( 6.49%)d99.99( 93.01%) 131. (0.00000) RY ( 9) O 6 s( 1.85%)p 2.05( 3.79%)d51.10( 94.36%) 132. (0.00000) RY (10) O 6 s( 14.25%)p 0.08( 1.10%)d 5.94( 84.65%) 133. (0.00206) RY ( 1) H 7 s(100.00%) 0.0085 1.0000 134. (0.00154) RY ( 1)Br 8 s( 5.09%)p 6.15( 31.35%)d12.48( 63.56%) 0.0000 0.0000 0.0000 0.0074 0.2244 0.0213 0.0078 0.0003 0.0000 0.0000 -0.0193 0.4090 0.0000 0.0000 -0.0279 0.2756 0.0000 0.0000 -0.0060 -0.2628 0.0000 0.6418 0.0000 0.0200 0.0000 -0.2276 0.0000 0.0973 0.0000 -0.4025 135. (0.00106) RY ( 2)Br 8 s( 1.93%)p22.58( 43.50%)d28.33( 54.57%) 0.0000 0.0000 0.0000 0.0041 0.1359 -0.0277 0.0039 0.0031 0.0000 0.0000 0.0021 -0.3875 0.0000 0.0000 -0.0177 0.4334 0.0000 0.0000 -0.0044 -0.3110 0.0000 -0.3399 0.0000 -0.2453 0.0000 -0.1261 0.0000 -0.4349 0.0000 -0.4062 136. (0.00049) RY ( 3)Br 8 s( 31.03%)p 1.57( 48.73%)d 0.65( 20.24%) 0.0000 0.0000 0.0000 0.0146 0.5552 0.0319 0.0288 0.0038 0.0000 0.0000 -0.0156 -0.0633 0.0000 0.0000 -0.0614 0.3704 0.0000 0.0000 -0.0319 0.5840 0.0000 0.1250 0.0000 0.2104 0.0000 0.2710 0.0000 -0.2305 0.0000 0.1265 137. (0.00018) RY ( 4)Br 8 s( 5.83%)p 4.13( 24.08%)d12.02( 70.08%) 0.0000 0.0000 0.0000 -0.0060 0.2355 0.0320 -0.0407 0.0126 0.0000 0.0000 -0.0019 -0.4225 0.0000 0.0000 0.0205 -0.2307 0.0000 0.0000 0.0152 -0.0919 0.0000 0.1846 0.0000 0.3742 0.0000 -0.6652 0.0000 -0.1248 0.0000 0.2621 138. (0.00009) RY ( 5)Br 8 s( 15.69%)p 3.05( 47.84%)d 2.33( 36.47%) 139. (0.00007) RY ( 6)Br 8 s( 9.66%)p 2.04( 19.76%)d 7.30( 70.58%) 140. (0.00005) RY ( 7)Br 8 s( 4.09%)p 8.84( 36.15%)d14.62( 59.77%) 141. (0.00004) RY ( 8)Br 8 s( 28.79%)p 0.29( 8.24%)d 2.19( 62.96%) 142. (0.00002) RY ( 9)Br 8 s( 84.80%)p 0.05( 4.45%)d 0.13( 10.75%) 143. (0.00001) RY (10)Br 8 s( 14.50%)p 2.47( 35.75%)d 3.43( 49.75%) 144. (0.00000) RY (11)Br 8 s( 98.63%)p 0.01( 0.80%)d 0.01( 0.57%) 145. (0.00000) RY (12)Br 8 s( 99.88%)p 0.00( 0.05%)d 0.00( 0.07%) 146. (0.00582) RY ( 1) C 9 s( 0.27%)p99.99( 94.86%)d17.81( 4.87%) 0.0000 -0.0059 0.0519 -0.0012 -0.0103 -0.6994 -0.0004 -0.2215 0.0008 0.6405 0.0811 -0.2021 0.0034 -0.0155 0.0314 147. (0.00463) RY ( 2) C 9 s( 2.06%)p44.68( 92.00%)d 2.88( 5.94%) 0.0000 -0.0094 0.1424 -0.0146 -0.0096 -0.6576 0.0018 0.2818 -0.0025 -0.6388 0.0214 0.0259 -0.0782 -0.1446 0.1767 148. (0.00064) RY ( 3) C 9 s( 0.05%)p 4.52( 0.22%)d99.99( 99.73%) 0.0000 0.0000 0.0222 -0.0020 -0.0003 0.0050 -0.0020 0.0422 -0.0007 0.0206 0.1855 0.0025 -0.7115 -0.3227 -0.5937 149. (0.00047) RY ( 4) C 9 s( 24.29%)p 3.02( 73.42%)d 0.09( 2.28%) 0.0000 0.0024 0.4923 0.0232 -0.0066 0.1290 -0.0009 0.7720 -0.0016 0.3487 0.1102 0.0004 0.0289 -0.0201 0.0971 150. (0.00031) RY ( 5) C 9 s( 45.57%)p 0.34( 15.39%)d 0.86( 39.04%) 0.0000 0.0029 0.6579 0.1514 -0.0095 0.1127 -0.0021 -0.3735 -0.0071 -0.0390 -0.5084 -0.0973 -0.1100 -0.3037 0.1348 151. (0.00025) RY ( 6) C 9 s( 12.93%)p 0.93( 12.04%)d 5.80( 75.03%) 0.0000 0.0027 0.3437 0.1058 -0.0038 0.0546 0.0115 -0.3405 -0.0014 -0.0370 0.7030 0.4674 0.0156 -0.0053 0.1932 152. (0.00016) RY ( 7) C 9 s( 48.28%)p 0.09( 4.39%)d 0.98( 47.32%) 0.0000 -0.0018 -0.3999 0.5683 -0.0038 0.0189 0.0039 0.1207 -0.0107 0.1699 -0.1280 0.2741 -0.2686 -0.3203 0.4550 153. (0.00008) RY ( 8) C 9 s( 31.26%)p 0.13( 3.98%)d 2.07( 64.76%) 154. (0.00002) RY ( 9) C 9 s( 32.92%)p 0.11( 3.59%)d 1.93( 63.49%) 155. (0.00000) RY (10) C 9 s( 2.41%)p 0.08( 0.19%)d40.34( 97.39%) 156. (0.00429) RY ( 1) C 10 s( 0.20%)p99.99( 92.00%)d38.96( 7.80%) 0.0000 0.0088 0.0434 0.0062 0.0224 0.7014 0.0075 0.1955 -0.0228 -0.6235 0.1030 -0.2575 -0.0056 0.0067 0.0312 157. (0.00228) RY ( 2) C 10 s( 1.41%)p68.18( 95.90%)d 1.92( 2.69%) 0.0000 -0.0180 0.1068 0.0483 -0.0162 0.6722 0.0076 -0.3004 -0.0164 0.6453 -0.0128 0.0653 -0.0439 -0.0984 0.1045 158. (0.00075) RY ( 3) C 10 s( 0.02%)p99.99( 43.99%)d99.99( 55.99%) 0.0000 0.0008 0.0138 -0.0001 0.0006 0.0422 0.0113 0.6147 0.0042 0.2451 -0.4668 -0.2343 -0.3458 -0.2501 -0.3240 159. (0.00031) RY ( 4) C 10 s( 0.18%)p99.99( 47.86%)d99.99( 51.96%) 0.0000 0.0006 0.0423 0.0029 -0.0007 0.0420 -0.0111 0.6418 -0.0057 0.2544 0.6397 0.2602 0.0997 0.1657 0.0729 160. (0.00017) RY ( 5) C 10 s( 91.53%)p 0.03( 2.47%)d 0.07( 6.00%) 0.0000 0.0078 0.9339 0.2076 0.0201 -0.1239 -0.0019 0.0132 0.0004 -0.0939 -0.0194 0.0680 -0.0255 -0.1921 0.1320 161. (0.00008) RY ( 6) C 10 s( 14.88%)p 0.13( 1.95%)d 5.59( 83.16%) 162. (0.00003) RY ( 7) C 10 s( 64.70%)p 0.05( 3.10%)d 0.50( 32.20%) 163. (0.00001) RY ( 8) C 10 s( 25.51%)p 0.19( 4.89%)d 2.73( 69.60%) 164. (0.00001) RY ( 9) C 10 s( 0.17%)p45.67( 7.98%)d99.99( 91.85%) 165. (0.00000) RY (10) C 10 s( 1.49%)p 0.02( 0.03%)d65.99( 98.48%) 166. (0.00498) RY ( 1) C 11 s( 0.04%)p99.99( 93.05%)d99.99( 6.91%) 0.0000 0.0135 -0.0111 -0.0099 -0.0131 -0.2718 0.0145 0.3689 -0.0326 -0.8480 -0.0532 0.1600 -0.0898 -0.1048 0.1472 167. (0.00256) RY ( 2) C 11 s( 0.27%)p99.99( 98.79%)d 3.41( 0.93%) 0.0000 0.0009 0.0519 -0.0061 -0.0394 0.9497 -0.0028 0.0513 0.0133 -0.2858 -0.0293 0.0605 0.0217 0.0373 -0.0543 168. (0.00035) RY ( 3) C 11 s( 0.01%)p 1.00( 0.44%)d99.99( 99.55%) 0.0000 0.0001 0.0084 0.0013 -0.0006 -0.0042 -0.0066 -0.0611 -0.0029 -0.0248 -0.8398 -0.3127 0.3434 0.0313 0.2713 169. (0.00030) RY ( 4) C 11 s( 0.02%)p99.99( 89.86%)d99.99( 10.12%) 0.0000 0.0001 0.0127 0.0024 -0.0008 -0.0610 -0.0006 -0.8740 -0.0003 -0.3620 0.1720 0.0740 0.1708 0.1099 0.1578 170. (0.00019) RY ( 5) C 11 s( 73.70%)p 0.00( 0.10%)d 0.36( 26.21%) 0.0000 0.0038 0.8488 0.1283 -0.0221 0.0071 0.0057 0.0146 -0.0107 0.0077 0.1636 -0.3172 -0.0972 -0.2315 0.2677 171. (0.00010) RY ( 6) C 11 s( 25.22%)p 0.05( 1.23%)d 2.92( 73.55%) 172. (0.00004) RY ( 7) C 11 s( 96.52%)p 0.00( 0.13%)d 0.03( 3.35%) 173. (0.00000) RY ( 8) C 11 s( 1.71%)p 3.83( 6.55%)d53.59( 91.74%) 174. (0.00000) RY ( 9) C 11 s( 0.44%)p18.39( 8.08%)d99.99( 91.48%) 175. (0.00000) RY (10) C 11 s( 2.12%)p 0.93( 1.98%)d45.13( 95.90%) 176. (0.00477) RY ( 1) C 12 s( 0.38%)p99.99( 91.79%)d20.77( 7.83%) 0.0000 -0.0143 0.0566 0.0192 0.0370 0.9358 -0.0052 -0.1304 0.0060 0.1539 0.0604 -0.0944 -0.0663 -0.1647 0.1851 177. (0.00205) RY ( 2) C 12 s( 0.00%)p 1.00( 98.74%)d 0.01( 1.26%) 0.0000 -0.0003 0.0039 0.0019 -0.0076 0.1980 -0.0132 0.3590 0.0337 -0.9044 0.0358 -0.0968 0.0209 0.0272 -0.0271 178. (0.00056) RY ( 3) C 12 s( 0.00%)p 1.00( 0.13%)d99.99( 99.87%) 0.0000 0.0000 0.0003 0.0013 -0.0001 -0.0019 -0.0007 -0.0328 -0.0002 -0.0148 0.2161 0.0185 -0.7069 -0.3137 -0.5946 179. (0.00018) RY ( 4) C 12 s( 0.00%)p 1.00( 84.89%)d 0.18( 15.11%) 0.0000 -0.0001 -0.0016 0.0025 0.0002 -0.0618 0.0016 -0.8499 0.0007 -0.3505 0.3399 0.1415 0.0611 0.0866 0.0654 180. (0.00014) RY ( 5) C 12 s( 0.21%)p 6.39( 1.33%)d99.99( 98.46%) 0.0000 0.0005 0.0441 0.0117 0.0055 -0.0263 0.0113 -0.0359 -0.0286 0.1019 0.3209 -0.8527 0.1843 0.2366 -0.2542 181. (0.00010) RY ( 6) C 12 s( 95.14%)p 0.00( 0.08%)d 0.05( 4.77%) 0.0000 0.0065 0.8560 0.4675 -0.0176 -0.0222 0.0020 0.0039 -0.0018 -0.0043 -0.0222 0.0954 0.1326 -0.0546 -0.1326 182. (0.00003) RY ( 7) C 12 s( 95.79%)p 0.00( 0.38%)d 0.04( 3.83%) 183. (0.00000) RY ( 8) C 12 s( 2.17%)p 3.24( 7.04%)d41.81( 90.79%) 184. (0.00000) RY ( 9) C 12 s( 2.83%)p 2.95( 8.36%)d31.37( 88.81%) 185. (0.00000) RY (10) C 12 s( 3.55%)p 2.10( 7.45%)d25.07( 89.00%) 186. (0.00488) RY ( 1) C 13 s( 0.03%)p99.99( 92.86%)d99.99( 7.11%) 0.0000 0.0133 -0.0053 -0.0104 -0.0255 -0.6219 -0.0088 -0.2359 0.0269 0.6962 0.0996 -0.2447 -0.0065 0.0052 0.0346 187. (0.00253) RY ( 2) C 13 s( 0.16%)p99.99( 98.93%)d 5.87( 0.91%) 0.0000 0.0006 0.0385 -0.0082 -0.0312 0.7551 0.0126 -0.2830 -0.0247 0.5808 -0.0011 -0.0044 0.0361 0.0548 -0.0691 188. (0.00033) RY ( 3) C 13 s( 0.18%)p 0.20( 0.04%)d99.99( 99.78%) 0.0000 0.0000 0.0417 0.0082 -0.0002 -0.0044 0.0053 -0.0136 0.0029 -0.0109 0.6202 0.2992 0.4806 0.3338 0.4257 189. (0.00029) RY ( 4) C 13 s( 0.00%)p 1.00( 89.75%)d 0.11( 10.25%) 0.0000 -0.0001 -0.0026 0.0042 0.0001 -0.0602 -0.0011 -0.8779 -0.0004 -0.3509 0.2064 0.0670 -0.1743 -0.0481 -0.1507 190. (0.00016) RY ( 5) C 13 s( 57.53%)p 0.00( 0.19%)d 0.73( 42.28%) 0.0000 0.0034 0.7515 0.1024 -0.0269 0.0318 0.0025 -0.0101 -0.0012 0.0102 0.0293 0.0126 -0.2247 -0.4115 0.4494 191. (0.00009) RY ( 6) C 13 s( 41.21%)p 0.02( 1.00%)d 1.40( 57.80%) 192. (0.00004) RY ( 7) C 13 s( 97.22%)p 0.00( 0.10%)d 0.03( 2.68%) 193. (0.00000) RY ( 8) C 13 s( 1.50%)p 4.32( 6.50%)d61.15( 92.00%) 194. (0.00000) RY ( 9) C 13 s( 0.04%)p99.99( 10.23%)d99.99( 89.73%) 195. (0.00000) RY (10) C 13 s( 2.19%)p 0.28( 0.61%)d44.42( 97.20%) 196. (0.00480) RY ( 1) C 14 s( 0.25%)p99.99( 92.82%)d27.66( 6.93%) 0.0000 0.0074 0.0484 0.0106 0.0114 0.4834 -0.0125 -0.3505 0.0290 0.7553 -0.0432 0.1546 -0.0895 -0.1127 0.1511 197. (0.00226) RY ( 2) C 14 s( 1.28%)p74.74( 95.39%)d 2.62( 3.34%) 0.0000 -0.0181 0.1001 0.0492 -0.0231 0.8473 -0.0015 0.1233 0.0073 -0.4691 0.0881 -0.1504 0.0006 -0.0439 0.0327 198. (0.00077) RY ( 3) C 14 s( 0.01%)p 1.00( 31.83%)d 2.14( 68.17%) 0.0000 0.0001 0.0078 0.0020 -0.0001 -0.0613 -0.0124 -0.5201 -0.0054 -0.2094 0.7242 0.2719 -0.2325 0.0046 -0.1712 199. (0.00027) RY ( 4) C 14 s( 0.02%)p99.99( 57.36%)d99.99( 42.62%) 0.0000 0.0000 0.0150 0.0027 -0.0011 0.0462 -0.0115 0.6989 -0.0044 0.2879 0.5575 0.2527 0.1164 0.1566 0.1157 200. (0.00017) RY ( 5) C 14 s( 84.75%)p 0.03( 2.88%)d 0.15( 12.38%) 0.0000 0.0087 0.8920 0.2275 0.0226 -0.1590 -0.0032 -0.0097 0.0046 0.0532 0.1156 -0.2665 0.0155 -0.1676 0.1051 201. (0.00008) RY ( 6) C 14 s( 19.90%)p 0.10( 1.91%)d 3.93( 78.19%) 202. (0.00003) RY ( 7) C 14 s( 73.14%)p 0.03( 2.23%)d 0.34( 24.63%) 203. (0.00001) RY ( 8) C 14 s( 18.51%)p 0.25( 4.69%)d 4.15( 76.80%) 204. (0.00000) RY ( 9) C 14 s( 0.84%)p 8.84( 7.46%)d99.99( 91.70%) 205. (0.00000) RY (10) C 14 s( 1.38%)p 2.62( 3.63%)d68.61( 94.99%) 206. (0.00082) RY ( 1) H 15 s(100.00%) -0.0020 1.0000 207. (0.00060) RY ( 1) H 16 s(100.00%) -0.0018 1.0000 208. (0.00061) RY ( 1) H 17 s(100.00%) -0.0018 1.0000 209. (0.00061) RY ( 1) H 18 s(100.00%) -0.0018 1.0000 210. (0.00088) RY ( 1) H 19 s(100.00%) -0.0017 1.0000 211. (0.00228) RY ( 1) H 20 s(100.00%) -0.0051 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 =============================================================================== 26. LP ( 1) O 5 -- -- 137.9 90.3 -- -- -- -- 27. LP ( 2) O 5 -- -- 107.6 337.9 -- -- -- -- 28. LP ( 1) O 6 -- -- 40.6 268.2 -- -- -- -- 29. LP ( 2) O 6 -- -- 55.0 55.9 -- -- -- -- 31. LP ( 2)Br 8 -- -- 50.0 321.1 -- -- -- -- 32. LP ( 3)Br 8 -- -- 48.9 180.4 -- -- -- -- 33. BD ( 1) C 1- C 2 54.0 192.3 51.6 193.1 2.4 124.5 13.3 1.7 34. BD ( 1) C 1- C 9 78.6 349.7 77.1 347.4 2.7 100.7 171.3 1.6 35. BD ( 2) C 1- C 9 78.6 349.7 66.9 81.9 87.5 68.1 86.0 88.5 38. BD ( 1) C 2- C 4 98.7 138.4 99.1 140.0 1.6 -- -- -- 39. BD ( 1) C 2-Br 8 113.7 253.0 110.8 249.9 4.1 68.4 70.8 3.0 40. BD ( 1) C 4- O 5 138.4 89.1 142.5 94.8 5.4 45.9 265.6 5.0 41. BD ( 2) C 4- O 5 138.4 89.1 60.2 57.1 83.3 49.4 52.1 85.1 42. BD ( 1) C 4- O 6 46.0 189.0 49.1 183.9 4.9 -- -- -- 43. BD ( 1) O 6- H 7 100.5 138.1 97.6 140.4 3.7 -- -- -- 44. BD ( 1) C 9- C 10 29.9 310.6 29.1 307.7 1.6 -- -- -- 46. BD ( 1) C 10- C 11 81.3 352.3 80.1 351.7 1.4 97.4 172.8 1.4 47. BD ( 2) C 10- C 11 81.3 352.3 67.8 85.0 89.3 112.9 265.3 89.4 49. BD ( 1) C 11- C 12 135.9 20.8 134.7 19.8 1.3 43.2 201.5 1.1 51. BD ( 1) C 12- C 13 151.0 128.8 151.7 126.9 1.1 29.8 311.1 1.4 53. BD ( 1) C 13- C 14 99.4 172.2 100.7 171.6 1.5 82.1 353.0 1.6 54. BD ( 2) C 13- C 14 99.4 172.2 111.6 265.1 89.2 67.6 85.4 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 26. LP ( 1) O 5 63. BD*( 1) C 2- C 4 2.06 0.88 0.038 26. LP ( 1) O 5 67. BD*( 1) C 4- O 6 1.37 0.93 0.032 26. LP ( 1) O 5 103. RY ( 1) C 4 11.00 1.32 0.108 26. LP ( 1) O 5 106. RY ( 4) C 4 0.54 2.39 0.032 26. LP ( 1) O 5 110. RY ( 8) C 4 0.60 3.93 0.043 27. LP ( 2) O 5 61. BD*( 1) C 1- H 20 0.56 0.71 0.018 27. LP ( 2) O 5 63. BD*( 1) C 2- C 4 24.79 0.59 0.108 27. LP ( 2) O 5 67. BD*( 1) C 4- O 6 33.05 0.64 0.130 27. LP ( 2) O 5 104. RY ( 2) C 4 3.05 1.84 0.067 27. LP ( 2) O 5 106. RY ( 4) C 4 0.96 2.11 0.040 27. LP ( 2) O 5 107. RY ( 5) C 4 0.52 1.05 0.021 27. LP ( 2) O 5 118. RY ( 6) O 5 0.83 2.40 0.040 28. LP ( 1) O 6 63. BD*( 1) C 2- C 4 0.88 0.85 0.024 28. LP ( 1) O 6 65. BD*( 1) C 4- O 5 8.46 1.13 0.087 28. LP ( 1) O 6 103. RY ( 1) C 4 2.13 1.30 0.047 28. LP ( 1) O 6 106. RY ( 4) C 4 1.52 2.37 0.054 29. LP ( 2) O 6 66. BD*( 2) C 4- O 5 53.48 0.34 0.120 29. LP ( 2) O 6 105. RY ( 3) C 4 2.38 2.45 0.068 31. LP ( 2)Br 8 62. BD*( 1) C 2- H 3 1.43 0.76 0.029 31. LP ( 2)Br 8 63. BD*( 1) C 2- C 4 2.23 0.63 0.033 31. LP ( 2)Br 8 66. BD*( 2) C 4- O 5 1.40 0.31 0.019 31. LP ( 2)Br 8 93. RY ( 2) C 2 1.10 1.15 0.032 32. LP ( 3)Br 8 58. BD*( 1) C 1- C 2 1.21 0.69 0.026 32. LP ( 3)Br 8 60. BD*( 2) C 1- C 9 5.82 0.28 0.036 32. LP ( 3)Br 8 64. BD*( 1) C 2-Br 8 1.59 0.31 0.020 32. LP ( 3)Br 8 92. RY ( 1) C 2 0.83 1.03 0.026 33. BD ( 1) C 1- C 2 59. BD*( 1) C 1- C 9 1.14 1.17 0.033 33. BD ( 1) C 1- C 2 62. BD*( 1) C 2- H 3 0.73 1.09 0.025 33. BD ( 1) C 1- C 2 63. BD*( 1) C 2- C 4 0.57 0.97 0.021 33. BD ( 1) C 1- C 2 67. BD*( 1) C 4- O 6 1.71 1.02 0.037 33. BD ( 1) C 1- C 2 70. BD*( 1) C 9- C 14 2.08 1.13 0.043 33. BD ( 1) C 1- C 2 103. RY ( 1) C 4 1.77 1.41 0.045 33. BD ( 1) C 1- C 2 146. RY ( 1) C 9 1.83 1.85 0.052 33. BD ( 1) C 1- C 2 147. RY ( 2) C 9 1.03 1.89 0.039 34. BD ( 1) C 1- C 9 58. BD*( 1) C 1- C 2 0.99 1.05 0.029 34. BD ( 1) C 1- C 9 61. BD*( 1) C 1- H 20 0.77 1.11 0.026 34. BD ( 1) C 1- C 9 63. BD*( 1) C 2- C 4 0.66 0.99 0.023 34. BD ( 1) C 1- C 9 69. BD*( 1) C 9- C 10 2.33 1.15 0.046 34. BD ( 1) C 1- C 9 70. BD*( 1) C 9- C 14 1.86 1.15 0.041 34. BD ( 1) C 1- C 9 71. BD*( 1) C 10- C 11 0.95 1.24 0.031 34. BD ( 1) C 1- C 9 78. BD*( 1) C 13- C 14 1.08 1.23 0.033 34. BD ( 1) C 1- C 9 93. RY ( 2) C 2 1.31 1.51 0.040 34. BD ( 1) C 1- C 9 156. RY ( 1) C 10 0.95 1.90 0.038 34. BD ( 1) C 1- C 9 196. RY ( 1) C 14 1.46 1.90 0.047 35. BD ( 2) C 1- C 9 60. BD*( 2) C 1- C 9 10.26 0.27 0.047 35. BD ( 2) C 1- C 9 63. BD*( 1) C 2- C 4 0.78 0.62 0.020 35. BD ( 2) C 1- C 9 64. BD*( 1) C 2-Br 8 3.85 0.31 0.031 35. BD ( 2) C 1- C 9 72. BD*( 2) C 10- C 11 23.14 0.31 0.075 35. BD ( 2) C 1- C 9 79. BD*( 2) C 13- C 14 25.13 0.31 0.079 35. BD ( 2) C 1- C 9 149. RY ( 4) C 9 0.51 1.07 0.021 35. BD ( 2) C 1- C 9 158. RY ( 3) C 10 1.65 1.62 0.046 35. BD ( 2) C 1- C 9 198. RY ( 3) C 14 1.50 1.78 0.046 36. BD ( 1) C 1- H 20 59. BD*( 1) C 1- C 9 0.51 1.07 0.021 36. BD ( 1) C 1- H 20 62. BD*( 1) C 2- H 3 2.59 0.99 0.045 36. BD ( 1) C 1- H 20 69. BD*( 1) C 9- C 10 4.77 1.03 0.063 36. BD ( 1) C 1- H 20 70. BD*( 1) C 9- C 14 0.54 1.03 0.021 36. BD ( 1) C 1- H 20 93. RY ( 2) C 2 0.68 1.39 0.027 36. BD ( 1) C 1- H 20 146. RY ( 1) C 9 1.39 1.75 0.044 37. BD ( 1) C 2- H 3 61. BD*( 1) C 1- H 20 2.26 0.99 0.042 37. BD ( 1) C 2- H 3 65. BD*( 1) C 4- O 5 2.41 1.15 0.047 37. BD ( 1) C 2- H 3 66. BD*( 2) C 4- O 5 1.27 0.55 0.024 38. BD ( 1) C 2- C 4 59. BD*( 1) C 1- C 9 2.22 1.15 0.045 38. BD ( 1) C 2- C 4 60. BD*( 2) C 1- C 9 1.06 0.59 0.022 38. BD ( 1) C 2- C 4 62. BD*( 1) C 2- H 3 0.50 1.06 0.021 38. BD ( 1) C 2- C 4 68. BD*( 1) O 6- H 7 2.75 1.03 0.047 38. BD ( 1) C 2- C 4 82. RY ( 1) C 1 1.10 1.71 0.039 38. BD ( 1) C 2- C 4 83. RY ( 2) C 1 0.53 1.35 0.024 38. BD ( 1) C 2- C 4 113. RY ( 1) O 5 1.08 1.84 0.040 38. BD ( 1) C 2- C 4 123. RY ( 1) O 6 0.64 2.05 0.032 39. BD ( 1) C 2-Br 8 59. BD*( 1) C 1- C 9 0.60 1.04 0.022 39. BD ( 1) C 2-Br 8 60. BD*( 2) C 1- C 9 13.03 0.49 0.071 39. BD ( 1) C 2-Br 8 66. BD*( 2) C 4- O 5 6.73 0.52 0.053 39. BD ( 1) C 2-Br 8 83. RY ( 2) C 1 0.53 1.25 0.023 39. BD ( 1) C 2-Br 8 84. RY ( 3) C 1 0.58 1.26 0.024 39. BD ( 1) C 2-Br 8 107. RY ( 5) C 4 1.06 1.30 0.033 40. BD ( 1) C 4- O 5 63. BD*( 1) C 2- C 4 0.63 1.25 0.025 41. BD ( 2) C 4- O 5 62. BD*( 1) C 2- H 3 0.56 0.84 0.019 41. BD ( 2) C 4- O 5 64. BD*( 1) C 2-Br 8 3.36 0.40 0.033 41. BD ( 2) C 4- O 5 66. BD*( 2) C 4- O 5 0.92 0.40 0.017 41. BD ( 2) C 4- O 5 124. RY ( 2) O 6 0.65 1.37 0.027 42. BD ( 1) C 4- O 6 58. BD*( 1) C 1- C 2 1.06 1.24 0.032 43. BD ( 1) O 6- H 7 63. BD*( 1) C 2- C 4 5.39 1.02 0.066 43. BD ( 1) O 6- H 7 65. BD*( 1) C 4- O 5 1.15 1.30 0.035 43. BD ( 1) O 6- H 7 103. RY ( 1) C 4 0.61 1.46 0.027 44. BD ( 1) C 9- C 10 59. BD*( 1) C 1- C 9 2.14 1.15 0.044 44. BD ( 1) C 9- C 10 61. BD*( 1) C 1- H 20 1.34 1.06 0.034 44. BD ( 1) C 9- C 10 70. BD*( 1) C 9- C 14 1.79 1.10 0.040 44. BD ( 1) C 9- C 10 71. BD*( 1) C 10- C 11 1.28 1.19 0.035 44. BD ( 1) C 9- C 10 73. BD*( 1) C 10- H 19 0.63 1.08 0.023 44. BD ( 1) C 9- C 10 75. BD*( 1) C 11- H 18 1.85 1.10 0.040 44. BD ( 1) C 9- C 10 81. BD*( 1) C 14- H 15 1.30 1.08 0.033 44. BD ( 1) C 9- C 10 82. RY ( 1) C 1 0.78 1.71 0.033 44. BD ( 1) C 9- C 10 166. RY ( 1) C 11 1.21 1.85 0.042 44. BD ( 1) C 9- C 10 167. RY ( 2) C 11 0.98 1.32 0.032 44. BD ( 1) C 9- C 10 196. RY ( 1) C 14 0.57 1.85 0.029 45. BD ( 1) C 9- C 14 58. BD*( 1) C 1- C 2 2.85 1.00 0.048 45. BD ( 1) C 9- C 14 59. BD*( 1) C 1- C 9 1.96 1.15 0.042 45. BD ( 1) C 9- C 14 69. BD*( 1) C 9- C 10 1.77 1.10 0.039 45. BD ( 1) C 9- C 14 73. BD*( 1) C 10- H 19 1.49 1.07 0.036 45. BD ( 1) C 9- C 14 78. BD*( 1) C 13- C 14 1.09 1.18 0.032 45. BD ( 1) C 9- C 14 80. BD*( 1) C 13- H 16 1.88 1.10 0.040 45. BD ( 1) C 9- C 14 81. BD*( 1) C 14- H 15 0.56 1.08 0.022 45. BD ( 1) C 9- C 14 82. RY ( 1) C 1 1.51 1.71 0.045 45. BD ( 1) C 9- C 14 156. RY ( 1) C 10 0.56 1.85 0.029 45. BD ( 1) C 9- C 14 186. RY ( 1) C 13 1.16 1.85 0.041 45. BD ( 1) C 9- C 14 187. RY ( 2) C 13 1.03 1.31 0.033 46. BD ( 1) C 10- C 11 59. BD*( 1) C 1- C 9 2.53 1.16 0.048 46. BD ( 1) C 10- C 11 69. BD*( 1) C 9- C 10 1.41 1.12 0.035 46. BD ( 1) C 10- C 11 73. BD*( 1) C 10- H 19 1.20 1.09 0.032 46. BD ( 1) C 10- C 11 74. BD*( 1) C 11- C 12 1.26 1.16 0.034 46. BD ( 1) C 10- C 11 75. BD*( 1) C 11- H 18 1.15 1.11 0.032 46. BD ( 1) C 10- C 11 77. BD*( 1) C 12- H 17 1.45 1.11 0.036 46. BD ( 1) C 10- C 11 146. RY ( 1) C 9 2.08 1.84 0.055 46. BD ( 1) C 10- C 11 176. RY ( 1) C 12 1.02 1.89 0.039 46. BD ( 1) C 10- C 11 177. RY ( 2) C 12 0.83 1.35 0.030 47. BD ( 2) C 10- C 11 57. LV ( 1) C 12 73.49 0.15 0.093 47. BD ( 2) C 10- C 11 60. BD*( 2) C 1- C 9 14.87 0.26 0.055 47. BD ( 2) C 10- C 11 72. BD*( 2) C 10- C 11 0.67 0.29 0.013 47. BD ( 2) C 10- C 11 149. RY ( 4) C 9 0.58 1.05 0.022 47. BD ( 2) C 10- C 11 178. RY ( 3) C 12 0.57 2.18 0.032 47. BD ( 2) C 10- C 11 179. RY ( 4) C 12 1.24 1.02 0.032 48. BD ( 1) C 10- H 19 70. BD*( 1) C 9- C 14 3.54 1.01 0.053 48. BD ( 1) C 10- H 19 71. BD*( 1) C 10- C 11 0.61 1.10 0.023 48. BD ( 1) C 10- H 19 74. BD*( 1) C 11- C 12 3.29 1.05 0.052 48. BD ( 1) C 10- H 19 146. RY ( 1) C 9 0.58 1.73 0.028 48. BD ( 1) C 10- H 19 147. RY ( 2) C 9 0.52 1.77 0.027 48. BD ( 1) C 10- H 19 166. RY ( 1) C 11 1.12 1.76 0.040 49. BD ( 1) C 11- C 12 71. BD*( 1) C 10- C 11 1.25 1.19 0.035 49. BD ( 1) C 11- C 12 73. BD*( 1) C 10- H 19 2.05 1.08 0.042 49. BD ( 1) C 11- C 12 75. BD*( 1) C 11- H 18 0.89 1.10 0.028 49. BD ( 1) C 11- C 12 76. BD*( 1) C 12- C 13 0.91 1.15 0.029 49. BD ( 1) C 11- C 12 77. BD*( 1) C 12- H 17 0.71 1.09 0.025 49. BD ( 1) C 11- C 12 80. BD*( 1) C 13- H 16 1.67 1.10 0.038 49. BD ( 1) C 11- C 12 156. RY ( 1) C 10 0.86 1.86 0.036 49. BD ( 1) C 11- C 12 157. RY ( 2) C 10 1.08 1.42 0.035 49. BD ( 1) C 11- C 12 186. RY ( 1) C 13 0.93 1.86 0.037 49. BD ( 1) C 11- C 12 187. RY ( 2) C 13 0.99 1.32 0.032 50. BD ( 1) C 11- H 18 69. BD*( 1) C 9- C 10 3.61 0.99 0.053 50. BD ( 1) C 11- H 18 71. BD*( 1) C 10- C 11 0.63 1.08 0.023 50. BD ( 1) C 11- H 18 76. BD*( 1) C 12- C 13 3.04 1.04 0.050 50. BD ( 1) C 11- H 18 156. RY ( 1) C 10 0.85 1.74 0.034 50. BD ( 1) C 11- H 18 176. RY ( 1) C 12 0.91 1.76 0.036 51. BD ( 1) C 12- C 13 74. BD*( 1) C 11- C 12 0.91 1.15 0.029 51. BD ( 1) C 12- C 13 75. BD*( 1) C 11- H 18 1.61 1.10 0.038 51. BD ( 1) C 12- C 13 77. BD*( 1) C 12- H 17 0.75 1.09 0.026 51. BD ( 1) C 12- C 13 78. BD*( 1) C 13- C 14 1.27 1.19 0.035 51. BD ( 1) C 12- C 13 80. BD*( 1) C 13- H 16 0.95 1.10 0.029 51. BD ( 1) C 12- C 13 81. BD*( 1) C 14- H 15 2.03 1.08 0.042 51. BD ( 1) C 12- C 13 166. RY ( 1) C 11 0.91 1.85 0.037 51. BD ( 1) C 12- C 13 167. RY ( 2) C 11 1.02 1.32 0.033 51. BD ( 1) C 12- C 13 196. RY ( 1) C 14 0.72 1.85 0.033 51. BD ( 1) C 12- C 13 197. RY ( 2) C 14 1.27 1.43 0.038 52. BD ( 1) C 12- H 17 71. BD*( 1) C 10- C 11 3.20 1.08 0.053 52. BD ( 1) C 12- H 17 78. BD*( 1) C 13- C 14 3.23 1.08 0.053 52. BD ( 1) C 12- H 17 166. RY ( 1) C 11 0.89 1.75 0.035 52. BD ( 1) C 12- H 17 186. RY ( 1) C 13 0.91 1.75 0.036 53. BD ( 1) C 13- C 14 59. BD*( 1) C 1- C 9 2.22 1.16 0.045 53. BD ( 1) C 13- C 14 70. BD*( 1) C 9- C 14 1.22 1.11 0.033 53. BD ( 1) C 13- C 14 76. BD*( 1) C 12- C 13 1.27 1.17 0.034 53. BD ( 1) C 13- C 14 77. BD*( 1) C 12- H 17 1.54 1.10 0.037 53. BD ( 1) C 13- C 14 80. BD*( 1) C 13- H 16 1.14 1.11 0.032 53. BD ( 1) C 13- C 14 81. BD*( 1) C 14- H 15 1.11 1.09 0.031 53. BD ( 1) C 13- C 14 147. RY ( 2) C 9 2.23 1.88 0.058 53. BD ( 1) C 13- C 14 176. RY ( 1) C 12 1.03 1.88 0.039 53. BD ( 1) C 13- C 14 177. RY ( 2) C 12 0.84 1.34 0.030 54. BD ( 2) C 13- C 14 57. LV ( 1) C 12 79.58 0.15 0.096 54. BD ( 2) C 13- C 14 60. BD*( 2) C 1- C 9 13.17 0.25 0.052 54. BD ( 2) C 13- C 14 79. BD*( 2) C 13- C 14 1.02 0.29 0.015 54. BD ( 2) C 13- C 14 178. RY ( 3) C 12 0.52 2.18 0.030 54. BD ( 2) C 13- C 14 179. RY ( 4) C 12 1.50 1.01 0.035 55. BD ( 1) C 13- H 16 70. BD*( 1) C 9- C 14 3.51 0.99 0.053 55. BD ( 1) C 13- H 16 74. BD*( 1) C 11- C 12 3.10 1.03 0.050 55. BD ( 1) C 13- H 16 78. BD*( 1) C 13- C 14 0.61 1.07 0.023 55. BD ( 1) C 13- H 16 176. RY ( 1) C 12 0.92 1.76 0.036 55. BD ( 1) C 13- H 16 196. RY ( 1) C 14 0.79 1.73 0.033 56. BD ( 1) C 14- H 15 69. BD*( 1) C 9- C 10 3.61 1.01 0.054 56. BD ( 1) C 14- H 15 76. BD*( 1) C 12- C 13 3.21 1.05 0.052 56. BD ( 1) C 14- H 15 78. BD*( 1) C 13- C 14 0.60 1.09 0.023 56. BD ( 1) C 14- H 15 147. RY ( 2) C 9 0.78 1.77 0.033 56. BD ( 1) C 14- H 15 186. RY ( 1) C 13 1.05 1.76 0.038 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C9H8O2Br) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.44600 2. CR ( 1) C 2 1.99999 -10.43659 3. CR ( 1) C 4 2.00000 -10.48558 4. CR ( 1) O 5 2.00000 -19.29722 5. CR ( 1) O 6 2.00000 -19.34904 6. CR ( 1)Br 8 2.00000 -50.56988 7. CR ( 2)Br 8 2.00000 -475.31454 8. CR ( 3)Br 8 1.99990 -27.95909 9. CR ( 4)Br 8 2.00000 -22.89417 10. CR ( 5)Br 8 1.99999 -40.36589 11. CR ( 6)Br 8 2.00000 -22.90296 12. CR ( 7)Br 8 1.99997 -40.36966 13. CR ( 8)Br 8 2.00000 -22.89422 14. CR ( 9)Br 8 2.00000 -40.36593 15. CR (10)Br 8 1.99999 -2.82097 16. CR (11)Br 8 2.00000 -2.81309 17. CR (12)Br 8 1.99999 -2.82102 18. CR (13)Br 8 1.99999 -2.82097 19. CR (14)Br 8 2.00000 -2.81575 20. CR ( 1) C 9 2.00000 -10.40114 21. CR ( 1) C 10 2.00000 -10.39335 22. CR ( 1) C 11 2.00000 -10.37421 23. CR ( 1) C 12 2.00000 -10.39421 24. CR ( 1) C 13 2.00000 -10.37219 25. CR ( 1) C 14 2.00000 -10.39379 26. LP ( 1) O 5 1.97506 -0.70073 103(v),63(v),67(v),110(v) 106(v) 27. LP ( 2) O 5 1.83305 -0.41260 67(v),63(v),104(v),106(v) 118(g),61(r),107(v) 28. LP ( 1) O 6 1.97173 -0.67639 65(v),103(v),106(v),63(v) 29. LP ( 2) O 6 1.79162 -0.47808 66(v),105(v) 30. LP ( 1)Br 8 1.99698 -0.86497 31. LP ( 2)Br 8 1.97672 -0.45572 63(v),62(v),66(r),93(v) 32. LP ( 3)Br 8 1.87765 -0.44892 60(r),64(g),58(v),92(v) 33. BD ( 1) C 1- C 2 1.98202 -0.79113 70(v),146(v),103(v),67(v) 59(g),147(v),62(g),63(g) 34. BD ( 1) C 1- C 9 1.98231 -0.81320 69(g),70(g),196(v),93(v) 78(v),58(g),71(v),156(v) 61(g),63(v) 35. BD ( 2) C 1- C 9 1.53694 -0.44537 79(v),72(v),60(g),64(v) 158(v),198(v),63(v),149(g) 36. BD ( 1) C 1- H 20 1.97963 -0.68959 69(v),62(v),146(v),93(v) 70(v),59(g) 37. BD ( 1) C 2- H 3 1.98031 -0.69675 65(v),61(v),66(v) 38. BD ( 1) C 2- C 4 1.97602 -0.76351 68(v),59(v),82(v),113(v) 60(v),123(v),83(v),62(g) 39. BD ( 1) C 2-Br 8 1.89667 -0.65960 60(v),66(v),107(v),59(v) 84(v),83(v) 40. BD ( 1) C 4- O 5 1.99735 -1.07779 63(g) 41. BD ( 2) C 4- O 5 1.98312 -0.54086 64(v),66(g),124(v),62(v) 42. BD ( 1) C 4- O 6 1.99609 -1.00193 58(v) 43. BD ( 1) O 6- H 7 1.98385 -0.84533 63(v),65(v),103(v) 44. BD ( 1) C 9- C 10 1.97670 -0.76716 59(g),75(v),70(g),61(v) 81(v),71(g),166(v),167(v) 82(v),73(g),196(v) 45. BD ( 1) C 9- C 14 1.97523 -0.76358 58(v),59(g),80(v),69(g) 82(v),73(v),186(v),78(g) 187(v),81(g),156(v) 46. BD ( 1) C 10- C 11 1.98307 -0.77968 59(v),146(v),77(v),69(g) 74(g),73(g),75(g),176(v) 177(v) 47. BD ( 2) C 10- C 11 1.65954 -0.43013 57(v),60(v),179(v),72(g) 149(v),178(v) 48. BD ( 1) C 10- H 19 1.98204 -0.67220 70(v),74(v),166(v),71(g) 146(v),147(v) 49. BD ( 1) C 11- C 12 1.98348 -0.76681 73(v),80(v),71(g),157(v) 187(v),186(v),76(g),75(g) 156(v),77(g) 50. BD ( 1) C 11- H 18 1.98183 -0.65335 69(v),76(v),176(v),156(v) 71(g) 51. BD ( 1) C 12- C 13 1.98355 -0.76829 81(v),75(v),78(g),197(v) 167(v),80(g),74(g),166(v) 77(g),196(v) 52. BD ( 1) C 12- H 17 1.98335 -0.66038 78(v),71(v),186(v),166(v) 53. BD ( 1) C 13- C 14 1.98328 -0.77815 147(v),59(v),77(v),76(g) 70(g),80(g),81(g),176(v) 177(v) 54. BD ( 2) C 13- C 14 1.63110 -0.42720 57(v),60(v),179(v),79(g) 178(v) 55. BD ( 1) C 13- H 16 1.98155 -0.65194 70(v),74(v),176(v),196(v) 78(g) 56. BD ( 1) C 14- H 15 1.98251 -0.66773 69(v),76(v),186(v),147(v) 78(g) ------ non-Lewis ---------------------------------- 57. LV ( 1) C 12 0.80518 -0.28128 58. BD*( 1) C 1- C 2 0.01511 0.23734 59. BD*( 1) C 1- C 9 0.01907 0.38149 60. BD*( 2) C 1- C 9 0.16765 -0.17253 61. BD*( 1) C 1- H 20 0.01534 0.29315 62. BD*( 1) C 2- H 3 0.01833 0.30088 63. BD*( 1) C 2- C 4 0.09014 0.17606 64. BD*( 1) C 2-Br 8 0.03419 -0.13950 65. BD*( 1) C 4- O 5 0.02379 0.45476 66. BD*( 2) C 4- O 5 0.23267 -0.14181 67. BD*( 1) C 4- O 6 0.09092 0.22593 68. BD*( 1) O 6- H 7 0.01118 0.26215 69. BD*( 1) C 9- C 10 0.02574 0.33907 70. BD*( 1) C 9- C 14 0.02191 0.33597 71. BD*( 1) C 10- C 11 0.01157 0.42453 72. BD*( 2) C 10- C 11 0.18309 -0.13748 73. BD*( 1) C 10- H 19 0.01139 0.30831 74. BD*( 1) C 11- C 12 0.01384 0.37903 75. BD*( 1) C 11- H 18 0.01130 0.32964 76. BD*( 1) C 12- C 13 0.01364 0.38712 77. BD*( 1) C 12- H 17 0.00992 0.32591 78. BD*( 1) C 13- C 14 0.01150 0.42115 79. BD*( 2) C 13- C 14 0.19146 -0.13741 80. BD*( 1) C 13- H 16 0.01148 0.33149 81. BD*( 1) C 14- H 15 0.01065 0.31160 82. RY ( 1) C 1 0.00584 0.94447 83. RY ( 2) C 1 0.00367 0.59070 84. RY ( 3) C 1 0.00346 0.59696 85. RY ( 4) C 1 0.00092 1.62749 86. RY ( 5) C 1 0.00066 1.11059 87. RY ( 6) C 1 0.00018 1.92455 88. RY ( 7) C 1 0.00006 2.42647 89. RY ( 8) C 1 0.00004 2.04533 90. RY ( 9) C 1 0.00002 3.21441 91. RY (10) C 1 0.00001 1.92693 92. RY ( 1) C 2 0.00583 0.58605 93. RY ( 2) C 2 0.00534 0.69748 94. RY ( 3) C 2 0.00162 0.90680 95. RY ( 4) C 2 0.00072 1.66898 96. RY ( 5) C 2 0.00060 1.45138 97. RY ( 6) C 2 0.00028 1.46422 98. RY ( 7) C 2 0.00022 1.94477 99. RY ( 8) C 2 0.00020 1.86956 100. RY ( 9) C 2 0.00005 2.31149 101. RY (10) C 2 0.00001 3.62653 102. RY ( 1) H 3 0.00144 0.47250 103. RY ( 1) C 4 0.02280 0.61863 104. RY ( 2) C 4 0.00876 1.42603 105. RY ( 3) C 4 0.00395 1.97658 106. RY ( 4) C 4 0.00267 1.69298 107. RY ( 5) C 4 0.00253 0.64023 108. RY ( 6) C 4 0.00125 2.06639 109. RY ( 7) C 4 0.00062 1.14892 110. RY ( 8) C 4 0.00027 3.22917 111. RY ( 9) C 4 0.00018 1.76548 112. RY (10) C 4 0.00000 2.05654 113. RY ( 1) O 5 0.00186 1.07223 114. RY ( 2) O 5 0.00057 0.92751 115. RY ( 3) O 5 0.00018 1.91914 116. RY ( 4) O 5 0.00012 1.68570 117. RY ( 5) O 5 0.00006 2.30643 118. RY ( 6) O 5 0.00002 1.98482 119. RY ( 7) O 5 0.00001 1.84584 120. RY ( 8) O 5 0.00001 1.89704 121. RY ( 9) O 5 0.00000 2.66992 122. RY (10) O 5 0.00000 1.75510 123. RY ( 1) O 6 0.00136 1.28384 124. RY ( 2) O 6 0.00081 0.82786 125. RY ( 3) O 6 0.00061 1.65289 126. RY ( 4) O 6 0.00006 1.19374 127. RY ( 5) O 6 0.00004 2.11824 128. RY ( 6) O 6 0.00002 1.77582 129. RY ( 7) O 6 0.00001 2.96768 130. RY ( 8) O 6 0.00001 1.82671 131. RY ( 9) O 6 0.00000 1.82121 132. RY (10) O 6 0.00000 2.38479 133. RY ( 1) H 7 0.00206 0.51212 134. RY ( 1)Br 8 0.00154 0.42079 135. RY ( 2)Br 8 0.00106 0.43219 136. RY ( 3)Br 8 0.00049 0.41934 137. RY ( 4)Br 8 0.00018 0.53320 138. RY ( 5)Br 8 0.00009 0.64764 139. RY ( 6)Br 8 0.00007 0.52061 140. RY ( 7)Br 8 0.00005 0.83034 141. RY ( 8)Br 8 0.00004 1.44420 142. RY ( 9)Br 8 0.00002 3.80916 143. RY (10)Br 8 0.00001 0.60630 144. RY (11)Br 8 0.00000 44.37885 145. RY (12)Br 8 0.00000 33.15864 146. RY ( 1) C 9 0.00582 1.05575 147. RY ( 2) C 9 0.00463 1.09905 148. RY ( 3) C 9 0.00064 1.70867 149. RY ( 4) C 9 0.00047 0.62071 150. RY ( 5) C 9 0.00031 1.23616 151. RY ( 6) C 9 0.00025 1.52759 152. RY ( 7) C 9 0.00016 2.52815 153. RY ( 8) C 9 0.00008 2.74934 154. RY ( 9) C 9 0.00002 2.80281 155. RY (10) C 9 0.00000 2.13441 156. RY ( 1) C 10 0.00429 1.09128 157. RY ( 2) C 10 0.00228 0.65755 158. RY ( 3) C 10 0.00075 1.16985 159. RY ( 4) C 10 0.00031 1.08997 160. RY ( 5) C 10 0.00017 0.91939 161. RY ( 6) C 10 0.00008 2.27902 162. RY ( 7) C 10 0.00003 3.26309 163. RY ( 8) C 10 0.00001 2.56329 164. RY ( 9) C 10 0.00001 1.59079 165. RY (10) C 10 0.00000 2.14353 166. RY ( 1) C 11 0.00498 1.08634 167. RY ( 2) C 11 0.00256 0.55379 168. RY ( 3) C 11 0.00035 1.75301 169. RY ( 4) C 11 0.00030 0.54203 170. RY ( 5) C 11 0.00019 1.22481 171. RY ( 6) C 11 0.00010 1.82594 172. RY ( 7) C 11 0.00004 3.98051 173. RY ( 8) C 11 0.00000 2.00026 174. RY ( 9) C 11 0.00000 1.64918 175. RY (10) C 11 0.00000 2.04426 176. RY ( 1) C 12 0.00477 1.10626 177. RY ( 2) C 12 0.00205 0.56559 178. RY ( 3) C 12 0.00056 1.74884 179. RY ( 4) C 12 0.00018 0.58621 180. RY ( 5) C 12 0.00014 2.14060 181. RY ( 6) C 12 0.00010 1.05202 182. RY ( 7) C 12 0.00003 3.74349 183. RY ( 8) C 12 0.00000 1.97140 184. RY ( 9) C 12 0.00000 1.78993 185. RY (10) C 12 0.00000 1.86691 186. RY ( 1) C 13 0.00488 1.09103 187. RY ( 2) C 13 0.00253 0.54948 188. RY ( 3) C 13 0.00033 1.75904 189. RY ( 4) C 13 0.00029 0.54115 190. RY ( 5) C 13 0.00016 1.44672 191. RY ( 6) C 13 0.00009 1.64924 192. RY ( 7) C 13 0.00004 3.95623 193. RY ( 8) C 13 0.00000 1.98491 194. RY ( 9) C 13 0.00000 1.53712 195. RY (10) C 13 0.00000 2.16106 196. RY ( 1) C 14 0.00480 1.08280 197. RY ( 2) C 14 0.00226 0.65887 198. RY ( 3) C 14 0.00077 1.33326 199. RY ( 4) C 14 0.00027 0.94890 200. RY ( 5) C 14 0.00017 0.99759 201. RY ( 6) C 14 0.00008 2.20658 202. RY ( 7) C 14 0.00003 3.40711 203. RY ( 8) C 14 0.00001 2.41420 204. RY ( 9) C 14 0.00000 1.71512 205. RY (10) C 14 0.00000 1.96542 206. RY ( 1) H 15 0.00082 0.42803 207. RY ( 1) H 16 0.00060 0.42408 208. RY ( 1) H 17 0.00061 0.42059 209. RY ( 1) H 18 0.00061 0.42233 210. RY ( 1) H 19 0.00088 0.46642 211. RY ( 1) H 20 0.00228 0.46807 ------------------------------- Total Lewis 109.80415 ( 98.0394%) Valence non-Lewis 2.05106 ( 1.8313%) Rydberg non-Lewis 0.14479 ( 0.1293%) ------------------------------- Total unit 1 112.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE LONE 5 2 6 2 8 3 END BOND S 1 2 D 1 9 S 1 20 S 2 3 S 2 4 S 2 8 D 4 5 S 4 6 S 6 7 S 9 10 S 9 14 D 10 11 S 10 19 S 11 12 S 11 18 S 12 13 S 12 17 D 13 14 S 13 16 S 14 15 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 3865433 words of 99853786 available TOPSTR: too many structures; consider setting NRTRES > 300 and/or NRTCHG < 1 Maximum scratch memory used by NBO was 3865433 words (29.49 MB) Maximum scratch memory used by G09NBO was 248191 words (1.89 MB) Read Unf file /scratch/webmo-13362/285526/Gau-28837.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C9H8O2Br(+1) NAtoms= 20 NBasis= 211 NBsUse= 211 ICharg= 1 Multip= 1 NE= 112 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Recovered energy= -3069.65140971 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C9H8Br1O2(1+)\BESSELMAN\01-Aug -2018\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connect ivity\\C9H8O2Br(+1)\\1,1\C\C,1,1.473325961\H,2,1.087451352,1,117.41069 58\C,2,1.530759685,1,112.4662413,3,133.1358949,0\O,4,1.206477855,2,122 .7820527,1,8.26708513,0\O,4,1.332231022,2,110.2942124,1,-171.3200651,0 \H,6,0.978208305,4,108.6342619,2,-179.1084042,0\Br,1,2.628750267,2,48. 9598289,3,113.4889591,0\C,1,1.393101951,2,128.0468821,3,15.60674768,0\ C,9,1.433135884,1,123.3358733,2,-1.11574433,0\C,10,1.378116202,9,119.8 784216,1,-178.5036719,0\C,11,1.40973422,10,119.7907183,9,0.03909986,0\ C,12,1.404349001,11,121.5701999,10,-0.17524771,0\C,13,1.380972405,12,1 19.2938983,11,-0.08701145,0\H,14,1.086218625,13,120.6232726,12,-179.89 61617,0\H,13,1.084732024,12,120.1684562,11,-179.929209,0\H,12,1.086549 652,11,119.1247692,10,179.9247818,0\H,11,1.084840633,10,120.3854702,9, -179.9215545,0\H,10,1.084714478,9,120.2441538,1,2.08478998,0\H,1,1.088 950877,2,113.3602848,3,-163.7042372,0\\Version=EM64L-G09RevD.01\State= 1-A\HF=-3069.6514097\RMSD=4.334e-09\Dipole=1.8370048,0.3121127,-1.5583 182\Quadrupole=0.6476403,-13.0592411,12.4116007,-2.1838294,-14.3592837 ,4.8756783\PG=C01 [X(C9H8Br1O2)]\\@ ONE OF THE BENEFITS OF A COLLEGE EDUCATION IS TO SHOW THE BOY ITS LITTLE AVAIL EMERSON IN 'CULTURE' Job cpu time: 0 days 0 hours 1 minutes 53.8 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Aug 1 10:30:51 2018.