Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379092/Gau-10263.inp" -scrdir="/scratch/webmo-13362/379092/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 10264. 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 21-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; --------------------------------- C6H10Br(+1) cyclohexene bromonium --------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 H 5 B9 6 A8 1 D7 0 H 4 B10 3 A9 2 D8 0 Br 3 B11 2 A10 1 D9 0 H 3 B12 2 A11 1 D10 0 H 2 B13 1 A12 6 D11 0 H 2 B14 1 A13 6 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.53419 B2 1.49598 B3 1.46527 B4 1.50603 B5 1.53559 B6 1.09323 B7 1.09685 B8 1.09643 B9 1.09908 B10 1.08811 B11 2.11692 B12 1.08868 B13 1.10508 B14 1.09513 B15 1.09707 B16 1.0935 A1 113.36085 A2 120.6931 A3 121.95782 A4 110.80098 A5 110.4002 A6 108.93735 A7 111.88578 A8 110.88729 A9 117.04152 A10 113.07862 A11 118.4547 A12 110.33718 A13 113.12143 A14 109.61686 A15 108.85888 D1 21.42075 D2 1.46556 D3 -50.29048 D4 -179.77977 D5 -63.2862 D6 89.25075 D7 -154.325 D8 161.24969 D9 -58.46328 D10 -179.73438 D11 65.6631 D12 -176.42091 D13 72.38366 D14 -171.40482 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 1.534190 3 6 0 1.373351 0.000000 2.127378 4 6 0 2.525080 0.460172 1.347132 5 6 0 2.379213 0.979059 -0.059137 6 6 0 0.917132 1.104317 -0.545322 7 1 0 0.909218 1.100953 -1.638518 8 1 0 0.522612 2.079812 -0.235750 9 1 0 2.981107 0.355147 -0.730413 10 1 0 2.879620 1.957594 -0.065931 11 1 0 3.420354 0.734460 1.901410 12 35 0 2.539053 -1.659861 1.521292 13 1 0 1.470017 -0.004437 3.211750 14 1 0 -0.453481 0.931689 1.918252 15 1 0 -0.593849 -0.813462 1.964226 16 1 0 0.312749 -0.984934 -0.368318 17 1 0 -1.023174 0.154652 -0.353460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534190 0.000000 3 C 2.532160 1.495984 0.000000 4 C 2.898715 2.573476 1.465272 0.000000 5 C 2.573462 3.026202 2.598300 1.506026 0.000000 6 C 1.535586 2.526859 2.927623 2.565502 1.545880 7 H 2.173365 3.479202 3.950884 3.454810 2.161061 8 H 2.157387 2.780544 3.260943 3.023016 2.165598 9 H 3.089762 3.760525 3.298177 2.129597 1.096428 10 H 3.482633 3.832072 3.303275 2.089191 1.099083 11 H 3.981660 3.517542 2.186484 1.088106 2.233282 12 Br 3.393561 3.033496 2.116917 2.127220 3.080131 13 H 3.532182 2.230511 1.088681 2.192219 3.534488 14 H 2.180225 1.105076 2.061333 3.069256 3.454919 15 H 2.207388 1.095129 2.134998 3.425006 4.018237 16 H 1.097071 2.165050 2.885043 3.150477 2.867601 17 H 1.093497 2.152678 3.452797 3.946576 3.513190 6 7 8 9 10 6 C 0.000000 7 H 1.093230 0.000000 8 H 1.096846 1.753678 0.000000 9 H 2.203521 2.381933 3.043576 0.000000 10 H 2.193002 2.662583 2.366276 1.737720 0.000000 11 H 3.519860 4.355595 3.843739 2.695053 2.378840 12 Br 3.813424 4.501428 4.597650 3.053824 3.965002 13 H 3.956085 5.006144 4.138469 4.237139 4.071823 14 H 2.824461 3.812638 2.628815 4.375411 4.012359 15 H 3.501253 4.347868 3.802291 4.626774 4.885210 16 H 2.182104 2.513982 3.074782 3.007834 3.916470 17 H 2.168746 2.506192 2.471750 4.026978 4.308721 11 12 13 14 15 11 H 0.000000 12 Br 2.579526 0.000000 13 H 2.463083 2.596327 0.000000 14 H 3.878889 3.978563 2.499862 0.000000 15 H 4.302770 3.275310 2.543694 1.751390 0.000000 16 H 4.214877 2.997096 3.888127 3.080414 2.508403 17 H 5.016528 4.415497 4.353393 2.467593 2.548183 16 17 16 H 0.000000 17 H 1.756008 0.000000 Stoichiometry C6H10Br(1+) Framework group C1[X(C6H10Br)] Deg. of freedom 45 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 -1.773722 -0.836783 -0.753400 2 6 0 -1.060082 -1.490905 0.436801 3 6 0 -0.031679 -0.608064 1.070004 4 6 0 -0.083520 0.845713 0.894318 5 6 0 -1.178354 1.514815 0.105804 6 6 0 -2.292689 0.558875 -0.378119 7 1 0 -2.803195 1.017197 -1.229282 8 1 0 -3.043097 0.458101 0.415481 9 1 0 -0.727022 2.070146 -0.724895 10 1 0 -1.587694 2.290141 0.768597 11 1 0 0.474131 1.450292 1.606697 12 35 0 1.479173 0.006104 -0.279613 13 1 0 0.528775 -0.992085 1.920678 14 1 0 -1.777688 -1.688254 1.253678 15 1 0 -0.619837 -2.463469 0.192645 16 1 0 -1.088881 -0.782044 -1.608713 17 1 0 -2.606274 -1.475565 -1.060890 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1633717 1.3067565 1.1557076 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 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 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 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 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 **** 12 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 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 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 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 291 primitive gaussians, 140 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 526.9426839419 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 140 RedAO= T EigKep= 7.36D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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) = -2806.07743642 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0065 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.14251 -62.10409 -56.62442 -56.62104 -56.61967 Alpha occ. eigenvalues -- -10.47592 -10.47407 -10.37950 -10.37942 -10.34891 Alpha occ. eigenvalues -- -10.34853 -8.81462 -6.76880 -6.75738 -6.75256 Alpha occ. eigenvalues -- -2.88453 -2.88233 -2.87847 -2.86937 -2.86904 Alpha occ. eigenvalues -- -1.09072 -0.97878 -0.94943 -0.91424 -0.81911 Alpha occ. eigenvalues -- -0.80295 -0.71876 -0.71101 -0.65106 -0.62695 Alpha occ. eigenvalues -- -0.62042 -0.59506 -0.58620 -0.57845 -0.53202 Alpha occ. eigenvalues -- -0.52628 -0.50444 -0.49793 -0.49744 -0.48430 Alpha virt. eigenvalues -- -0.26844 -0.23678 -0.09904 -0.04654 -0.04308 Alpha virt. eigenvalues -- -0.03792 -0.03075 -0.01846 -0.00096 0.01093 Alpha virt. eigenvalues -- 0.01961 0.02801 0.03225 0.05686 0.06839 Alpha virt. eigenvalues -- 0.07925 0.12112 0.13016 0.17302 0.21452 Alpha virt. eigenvalues -- 0.22560 0.23234 0.25356 0.28743 0.29494 Alpha virt. eigenvalues -- 0.31716 0.32187 0.34563 0.36852 0.39309 Alpha virt. eigenvalues -- 0.41340 0.45023 0.46629 0.47762 0.51042 Alpha virt. eigenvalues -- 0.51720 0.53012 0.55702 0.58210 0.60347 Alpha virt. eigenvalues -- 0.64402 0.65315 0.67038 0.67859 0.68934 Alpha virt. eigenvalues -- 0.71834 0.73341 0.75141 0.76019 0.78329 Alpha virt. eigenvalues -- 0.80116 0.81023 0.82059 0.90517 0.95009 Alpha virt. eigenvalues -- 1.01790 1.09225 1.11380 1.25602 1.29164 Alpha virt. eigenvalues -- 1.31330 1.34940 1.39525 1.43218 1.51024 Alpha virt. eigenvalues -- 1.51833 1.56648 1.64901 1.66340 1.68337 Alpha virt. eigenvalues -- 1.70575 1.71805 1.75958 1.80978 1.83714 Alpha virt. eigenvalues -- 1.91799 1.93264 1.95286 1.99672 2.09561 Alpha virt. eigenvalues -- 2.13447 2.14638 2.17395 2.19034 2.24103 Alpha virt. eigenvalues -- 2.28201 2.34719 2.36180 2.45966 2.47975 Alpha virt. eigenvalues -- 2.63020 2.67603 3.90681 4.04695 4.09541 Alpha virt. eigenvalues -- 4.23783 4.31606 4.40908 8.44224 73.72640 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -483.14251 -62.10409 -56.62442 -56.62104 -56.61967 1 1 C 1S 0.00000 -0.00003 -0.00013 0.00006 -0.00006 2 2S -0.00004 -0.00033 -0.00037 0.00034 -0.00023 3 2PX -0.00004 -0.00035 -0.00058 -0.00017 -0.00031 4 2PY -0.00001 -0.00010 -0.00010 -0.00005 -0.00012 5 2PZ -0.00005 -0.00047 -0.00031 -0.00022 -0.00027 6 3S -0.00013 -0.00112 0.00104 -0.00469 0.00069 7 3PX 0.00000 -0.00002 0.00060 -0.00063 0.00049 8 3PY 0.00032 0.00281 0.00365 0.00032 0.00208 9 3PZ 0.00038 0.00331 0.00013 -0.00040 0.00198 10 4XX 0.00001 0.00003 -0.00046 0.00003 -0.00022 11 4YY 0.00002 0.00012 -0.00011 0.00004 -0.00004 12 4ZZ 0.00000 0.00000 -0.00026 0.00004 0.00001 13 4XY 0.00000 0.00001 -0.00003 0.00010 -0.00008 14 4XZ 0.00000 0.00003 -0.00009 -0.00005 -0.00001 15 4YZ 0.00000 -0.00004 -0.00001 0.00004 -0.00002 16 2 C 1S -0.00002 -0.00015 -0.00031 -0.00018 -0.00008 17 2S -0.00013 -0.00114 -0.00109 -0.00083 -0.00026 18 2PX 0.00000 0.00002 -0.00013 -0.00006 -0.00013 19 2PY -0.00002 -0.00022 -0.00037 0.00002 -0.00011 20 2PZ 0.00004 0.00035 0.00039 0.00033 0.00023 21 3S 0.00025 0.00222 0.00646 0.00641 0.00031 22 3PX 0.00028 0.00242 0.00130 0.00150 0.00110 23 3PY 0.00025 0.00214 0.00263 0.00316 -0.00014 24 3PZ -0.00019 -0.00163 -0.00222 -0.00212 -0.00095 25 4XX 0.00002 0.00018 -0.00057 -0.00024 -0.00013 26 4YY 0.00001 0.00006 -0.00046 -0.00004 -0.00013 27 4ZZ -0.00001 -0.00013 -0.00066 -0.00030 -0.00024 28 4XY 0.00004 0.00038 0.00013 0.00019 0.00009 29 4XZ -0.00001 -0.00008 0.00004 0.00003 0.00002 30 4YZ 0.00001 0.00009 -0.00013 -0.00005 0.00004 31 3 C 1S 0.00000 0.00001 0.00037 0.00034 0.00002 32 2S 0.00017 0.00145 0.00155 0.00161 0.00004 33 2PX -0.00014 -0.00123 0.00031 0.00005 0.00002 34 2PY -0.00001 -0.00005 0.00067 -0.00007 0.00018 35 2PZ 0.00010 0.00084 -0.00069 -0.00024 -0.00028 36 3S 0.00023 0.00197 -0.00326 -0.01278 0.00098 37 3PX 0.00035 0.00303 0.00164 0.00273 -0.00009 38 3PY 0.00005 0.00041 -0.00095 -0.00498 -0.00014 39 3PZ 0.00002 0.00015 0.00247 0.00418 0.00066 40 4XX -0.00017 -0.00140 0.00065 0.00055 -0.00002 41 4YY -0.00005 -0.00042 0.00055 0.00004 0.00001 42 4ZZ -0.00015 -0.00127 0.00068 0.00052 0.00013 43 4XY -0.00007 -0.00064 -0.00027 -0.00023 -0.00002 44 4XZ 0.00011 0.00098 0.00054 0.00003 -0.00008 45 4YZ 0.00003 0.00025 0.00015 0.00029 -0.00008 46 4 C 1S 0.00000 0.00002 0.00035 -0.00031 0.00004 47 2S 0.00019 0.00161 0.00141 -0.00149 0.00019 48 2PX -0.00013 -0.00108 0.00045 -0.00004 0.00006 49 2PY 0.00002 0.00018 -0.00082 -0.00002 -0.00025 50 2PZ 0.00011 0.00096 -0.00041 0.00026 -0.00021 51 3S -0.00003 -0.00026 -0.00336 0.01218 -0.00113 52 3PX 0.00042 0.00369 0.00155 -0.00245 0.00081 53 3PY -0.00006 -0.00046 0.00089 -0.00604 0.00087 54 3PZ -0.00008 -0.00067 0.00171 -0.00249 0.00113 55 4XX -0.00019 -0.00160 0.00060 -0.00047 -0.00005 56 4YY -0.00005 -0.00046 0.00056 0.00006 0.00006 57 4ZZ -0.00013 -0.00106 0.00068 -0.00062 0.00014 58 4XY 0.00009 0.00081 0.00038 -0.00028 0.00001 59 4XZ 0.00010 0.00083 0.00042 0.00003 -0.00011 60 4YZ -0.00005 -0.00041 -0.00003 0.00016 0.00012 61 5 C 1S -0.00002 -0.00020 -0.00033 0.00015 -0.00012 62 2S -0.00016 -0.00140 -0.00119 0.00071 -0.00054 63 2PX 0.00000 -0.00005 -0.00034 -0.00002 -0.00019 64 2PY 0.00004 0.00033 0.00036 -0.00011 0.00017 65 2PZ -0.00001 -0.00010 0.00017 -0.00018 0.00009 66 3S 0.00058 0.00508 0.00840 -0.00535 0.00323 67 3PX 0.00015 0.00134 0.00153 -0.00083 0.00085 68 3PY -0.00058 -0.00510 -0.00433 0.00373 -0.00244 69 3PZ 0.00013 0.00107 -0.00157 0.00053 -0.00080 70 4XX 0.00003 0.00021 -0.00052 0.00009 -0.00011 71 4YY 0.00000 0.00002 -0.00041 0.00005 -0.00010 72 4ZZ -0.00002 -0.00019 -0.00070 0.00026 -0.00023 73 4XY -0.00003 -0.00029 0.00004 0.00011 -0.00003 74 4XZ 0.00000 0.00003 0.00000 -0.00001 0.00004 75 4YZ -0.00002 -0.00013 -0.00012 0.00018 -0.00009 76 6 C 1S 0.00001 0.00012 0.00018 -0.00005 0.00010 77 2S 0.00008 0.00073 0.00090 -0.00027 0.00051 78 2PX -0.00001 -0.00009 -0.00014 0.00006 -0.00002 79 2PY -0.00001 -0.00007 -0.00006 0.00000 0.00001 80 2PZ -0.00001 -0.00013 -0.00023 0.00019 -0.00010 81 3S -0.00064 -0.00561 -0.00753 0.00328 -0.00415 82 3PX -0.00034 -0.00294 -0.00328 0.00155 -0.00204 83 3PY 0.00017 0.00149 0.00077 0.00034 0.00069 84 3PZ -0.00007 -0.00056 0.00101 -0.00076 0.00031 85 4XX -0.00002 -0.00019 -0.00009 0.00007 -0.00008 86 4YY 0.00002 0.00014 0.00023 -0.00005 0.00012 87 4ZZ 0.00002 0.00017 0.00028 -0.00010 0.00023 88 4XY 0.00002 0.00014 0.00013 0.00005 0.00008 89 4XZ -0.00001 -0.00005 -0.00004 0.00002 -0.00001 90 4YZ 0.00001 0.00006 0.00003 0.00004 0.00004 91 7 H 1S 0.00002 0.00021 0.00037 -0.00018 0.00018 92 2S -0.00007 -0.00064 0.00034 -0.00052 0.00000 93 8 H 1S 0.00002 0.00021 0.00015 0.00004 0.00009 94 2S -0.00005 -0.00040 -0.00065 0.00042 -0.00040 95 9 H 1S -0.00010 -0.00086 -0.00074 0.00062 -0.00047 96 2S 0.00042 0.00362 -0.00010 -0.00105 0.00056 97 10 H 1S 0.00002 0.00016 0.00017 -0.00014 0.00009 98 2S 0.00008 0.00074 0.00080 -0.00051 0.00081 99 11 H 1S -0.00003 -0.00025 -0.00045 0.00022 0.00009 100 2S 0.00022 0.00195 0.00070 0.00062 -0.00150 101 12 Br 1S 0.99480 -0.42147 -0.00016 -0.00001 0.00009 102 2S 0.03209 1.16678 0.00212 0.00003 0.00023 103 3S -0.04269 -0.27816 -0.00424 -0.00002 -0.00112 104 4S -0.04294 -0.39931 -0.00277 -0.00001 -0.00070 105 5S -0.02405 -0.20777 0.00324 -0.00004 0.00107 106 6S -0.02027 -0.17548 -0.01809 0.00012 -0.00521 107 7PX -0.00002 -0.00073 0.76810 -0.02304 0.60333 108 7PY 0.00000 0.00003 -0.05193 0.97024 0.10316 109 7PZ 0.00001 0.00062 -0.60151 -0.11317 0.76163 110 8PX 0.00008 0.00059 0.04855 -0.00144 0.03791 111 8PY 0.00000 -0.00001 -0.00326 0.06087 0.00646 112 8PZ -0.00003 -0.00020 -0.03788 -0.00710 0.04767 113 9PX -0.00035 -0.00302 -0.01625 0.00042 -0.01188 114 9PY 0.00001 0.00006 0.00100 -0.01848 -0.00193 115 9PZ 0.00014 0.00117 0.01209 0.00217 -0.01407 116 10PX 0.00078 0.00675 0.00878 -0.00026 0.00592 117 10PY -0.00004 -0.00031 -0.00051 0.00788 0.00091 118 10PZ -0.00041 -0.00358 -0.00616 -0.00083 0.00631 119 11XX 0.04091 0.35932 0.00410 0.00002 0.00109 120 11YY 0.04090 0.35921 0.00406 0.00003 0.00105 121 11ZZ 0.04090 0.35924 0.00406 0.00002 0.00106 122 11XY 0.00000 0.00000 -0.00001 -0.00002 0.00001 123 11XZ 0.00000 -0.00007 -0.00004 0.00001 0.00001 124 11YZ 0.00000 0.00001 0.00000 0.00002 0.00000 125 12XX 0.01078 0.09318 0.00584 0.00003 0.00136 126 12YY 0.01087 0.09391 0.00605 -0.00002 0.00175 127 12ZZ 0.01083 0.09359 0.00590 0.00005 0.00193 128 12XY 0.00001 0.00005 0.00005 0.00026 -0.00008 129 12XZ 0.00006 0.00054 0.00027 -0.00008 -0.00014 130 12YZ -0.00001 -0.00008 -0.00003 -0.00013 0.00000 131 13 H 1S -0.00004 -0.00037 -0.00054 -0.00021 0.00010 132 2S 0.00014 0.00123 0.00025 -0.00066 -0.00128 133 14 H 1S 0.00002 0.00014 -0.00002 0.00000 0.00012 134 2S 0.00016 0.00137 0.00061 0.00081 0.00058 135 15 H 1S -0.00008 -0.00069 -0.00035 -0.00042 -0.00023 136 2S 0.00017 0.00148 0.00008 0.00031 -0.00020 137 16 H 1S -0.00008 -0.00066 -0.00036 0.00013 -0.00060 138 2S 0.00060 0.00517 0.00027 0.00068 0.00250 139 17 H 1S 0.00004 0.00036 0.00024 0.00015 0.00024 140 2S 0.00016 0.00137 0.00128 0.00065 0.00093 6 7 8 9 10 O O O O O Eigenvalues -- -10.47592 -10.47407 -10.37950 -10.37942 -10.34891 1 1 C 1S -0.00009 -0.00005 0.00335 -0.00012 0.95045 2 2S -0.00027 -0.00014 -0.00006 -0.00019 0.04808 3 2PX -0.00005 -0.00014 0.00004 -0.00003 0.00019 4 2PY -0.00004 -0.00004 -0.00001 -0.00017 0.00005 5 2PZ -0.00003 -0.00011 -0.00003 -0.00002 0.00028 6 3S 0.00184 -0.00086 0.00430 0.00017 -0.01797 7 3PX 0.00025 0.00014 0.00112 0.00037 -0.00062 8 3PY 0.00054 0.00060 -0.00111 0.00025 -0.00007 9 3PZ 0.00008 -0.00043 0.00159 0.00004 -0.00145 10 4XX -0.00012 -0.00004 -0.00015 -0.00002 -0.00849 11 4YY -0.00005 -0.00003 -0.00025 -0.00005 -0.00866 12 4ZZ -0.00010 -0.00007 -0.00027 -0.00009 -0.00858 13 4XY -0.00003 0.00006 0.00006 0.00002 0.00013 14 4XZ 0.00003 0.00003 -0.00010 0.00002 -0.00005 15 4YZ -0.00001 0.00002 0.00009 0.00002 -0.00002 16 2 C 1S 0.00009 0.00127 0.99304 0.00019 -0.00340 17 2S -0.00006 -0.00045 0.05054 0.00008 -0.00048 18 2PX -0.00004 -0.00002 0.00025 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V V V V V Eigenvalues -- 4.23783 4.31606 4.40908 8.44224 73.72640 1 1 C 1S -0.28521 0.15923 -0.22723 -0.00010 0.00039 2 2S 1.51324 -0.84911 1.21629 0.00989 0.01056 3 2PX -0.01504 0.01750 0.00513 0.00750 0.00855 4 2PY -0.06359 -0.01280 -0.02307 0.00199 0.00294 5 2PZ -0.05399 0.04541 -0.05470 0.01027 0.01386 6 3S 1.82002 -1.30354 2.16630 0.02791 0.03932 7 3PX 0.01319 -0.17581 -0.00062 -0.00005 0.00324 8 3PY 0.21132 0.24522 0.13801 -0.06222 -0.07674 9 3PZ 0.04247 -0.22322 0.16035 -0.07043 -0.10425 10 4XX -1.06800 0.59324 -0.87084 -0.00318 -0.00383 11 4YY -1.17535 0.58630 -0.98220 -0.00492 -0.00485 12 4ZZ -1.06529 0.69825 -0.87892 -0.00293 -0.00094 13 4XY 0.08144 -0.01493 0.07755 -0.00052 -0.00090 14 4XZ 0.00836 0.09655 -0.04022 -0.00062 -0.00152 15 4YZ -0.02656 -0.10594 -0.00803 0.00120 0.00109 16 2 C 1S -0.04451 -0.36189 0.13916 0.00317 0.00351 17 2S 0.12853 1.71385 -0.79988 0.03005 0.03375 18 2PX -0.04017 -0.01505 0.02189 -0.00140 -0.00210 19 2PY -0.02149 -0.11765 0.02308 0.00513 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H 1S -0.00001 0.00003 -0.00001 -0.00005 0.00010 132 2S 0.00008 -0.00008 -0.00008 -0.00033 0.00019 133 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S -0.00001 0.00001 -0.00001 0.00002 0.00000 135 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00003 0.00002 0.00001 0.00000 0.00000 137 16 H 1S -0.00001 -0.00001 0.00000 0.00001 0.00000 138 2S -0.00012 -0.00010 -0.00001 0.00008 0.00002 139 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 13 H 1S 0.20987 132 2S 0.07674 0.07845 133 14 H 1S -0.00001 -0.00037 0.20772 134 2S -0.00028 -0.00102 0.09197 0.11100 135 15 H 1S -0.00001 -0.00037 -0.00032 -0.00541 0.20938 136 2S -0.00030 -0.00140 -0.00464 -0.01211 0.08815 137 16 H 1S 0.00000 0.00000 0.00000 0.00037 -0.00001 138 2S 0.00000 -0.00006 0.00032 0.00361 -0.00037 139 17 H 1S 0.00000 0.00000 -0.00001 -0.00070 0.00000 140 2S 0.00000 -0.00008 -0.00063 -0.00279 -0.00030 136 137 138 139 140 136 2S 0.09792 137 16 H 1S -0.00048 0.21248 138 2S -0.00158 0.09996 0.12572 139 17 H 1S -0.00030 -0.00041 -0.00622 0.21145 140 2S -0.00114 -0.00520 -0.01455 0.09259 0.10377 Gross orbital populations: 1 1 1 C 1S 1.99209 2 2S 0.67510 3 2PX 0.72216 4 2PY 0.69862 5 2PZ 0.69392 6 3S 0.62427 7 3PX 0.34346 8 3PY 0.26807 9 3PZ 0.26311 10 4XX 0.00089 11 4YY -0.00272 12 4ZZ -0.00052 13 4XY 0.00948 14 4XZ 0.01161 15 4YZ 0.00652 16 2 C 1S 1.99213 17 2S 0.68189 18 2PX 0.69058 19 2PY 0.71876 20 2PZ 0.71806 21 3S 0.60935 22 3PX 0.27609 23 3PY 0.28844 24 3PZ 0.29983 25 4XX -0.00421 26 4YY 0.00357 27 4ZZ 0.00006 28 4XY 0.00938 29 4XZ 0.01188 30 4YZ 0.00588 31 3 C 1S 1.99263 32 2S 0.73348 33 2PX 0.58588 34 2PY 0.75886 35 2PZ 0.62147 36 3S 0.63959 37 3PX 0.26248 38 3PY 0.17488 39 3PZ 0.31263 40 4XX -0.00726 41 4YY 0.00219 42 4ZZ -0.00227 43 4XY 0.00884 44 4XZ 0.01047 45 4YZ 0.00857 46 4 C 1S 1.99260 47 2S 0.73438 48 2PX 0.59444 49 2PY 0.75810 50 2PZ 0.60808 51 3S 0.63796 52 3PX 0.26642 53 3PY 0.18073 54 3PZ 0.29810 55 4XX -0.00567 56 4YY 0.00408 57 4ZZ -0.00765 58 4XY 0.01084 59 4XZ 0.00863 60 4YZ 0.01012 61 5 C 1S 1.99211 62 2S 0.68127 63 2PX 0.68233 64 2PY 0.71924 65 2PZ 0.72281 66 3S 0.60999 67 3PX 0.25645 68 3PY 0.29414 69 3PZ 0.33198 70 4XX -0.00452 71 4YY -0.00016 72 4ZZ 0.00053 73 4XY 0.00920 74 4XZ 0.01053 75 4YZ 0.01070 76 6 C 1S 1.99210 77 2S 0.67635 78 2PX 0.69307 79 2PY 0.68653 80 2PZ 0.73149 81 3S 0.61549 82 3PX 0.27262 83 3PY 0.24267 84 3PZ 0.35576 85 4XX -0.00183 86 4YY -0.00403 87 4ZZ 0.00318 88 4XY 0.00900 89 4XZ 0.01212 90 4YZ 0.00692 91 7 H 1S 0.52386 92 2S 0.27359 93 8 H 1S 0.52621 94 2S 0.29289 95 9 H 1S 0.51547 96 2S 0.25264 97 10 H 1S 0.51559 98 2S 0.25804 99 11 H 1S 0.51730 100 2S 0.21016 101 12 Br 1S 2.00268 102 2S 2.18558 103 3S 0.74242 104 4S 1.66741 105 5S 1.23292 106 6S 0.76111 107 7PX 1.99678 108 7PY 1.99720 109 7PZ 1.99711 110 8PX 1.99227 111 8PY 1.99346 112 8PZ 1.99302 113 9PX 0.87730 114 9PY 0.98426 115 9PZ 0.94376 116 10PX 0.60612 117 10PY 0.71194 118 10PZ 0.68407 119 11XX 1.05637 120 11YY 1.05651 121 11ZZ 1.05653 122 11XY 1.99076 123 11XZ 1.99063 124 11YZ 1.99086 125 12XX 0.09068 126 12YY 0.06695 127 12ZZ 0.07735 128 12XY 0.02028 129 12XZ 0.03223 130 12YZ 0.01699 131 13 H 1S 0.51660 132 2S 0.21118 133 14 H 1S 0.51140 134 2S 0.26434 135 15 H 1S 0.51780 136 2S 0.25590 137 16 H 1S 0.52564 138 2S 0.29150 139 17 H 1S 0.52326 140 2S 0.27169 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.042572 0.358235 -0.042860 -0.015554 -0.042956 0.365586 2 C 0.358235 5.077800 0.353336 -0.037900 -0.012482 -0.044105 3 C -0.042860 0.353336 5.145882 0.302247 -0.038442 -0.014534 4 C -0.015554 -0.037900 0.302247 5.140668 0.345763 -0.036326 5 C -0.042956 -0.012482 -0.038442 0.345763 5.086684 0.352951 6 C 0.365586 -0.044105 -0.014534 -0.036326 0.352951 5.022434 7 H -0.027653 0.004143 0.000302 0.004034 -0.029494 0.381230 8 H -0.040843 -0.003341 0.000185 -0.001598 -0.039146 0.384762 9 H -0.000767 0.000389 0.001724 -0.032878 0.373543 -0.025731 10 H 0.003745 -0.000095 0.002385 -0.031194 0.367575 -0.029795 11 H -0.000001 0.002254 -0.035224 0.369317 -0.025840 0.002822 12 Br 0.000262 -0.037482 0.128423 0.119149 -0.026505 -0.001839 13 H 0.003400 -0.026705 0.368333 -0.036268 0.002221 -0.000198 14 H -0.031264 0.360046 -0.035064 -0.001490 0.000245 -0.003083 15 H -0.027645 0.375591 -0.031746 0.004011 0.000088 0.003928 16 H 0.380295 -0.038534 -0.007292 -0.001012 -0.001693 -0.038770 17 H 0.381521 -0.029469 0.004800 0.000196 0.004069 -0.027890 7 8 9 10 11 12 1 C -0.027653 -0.040843 -0.000767 0.003745 -0.000001 0.000262 2 C 0.004143 -0.003341 0.000389 -0.000095 0.002254 -0.037482 3 C 0.000302 0.000185 0.001724 0.002385 -0.035224 0.128423 4 C 0.004034 -0.001598 -0.032878 -0.031194 0.369317 0.119149 5 C -0.029494 -0.039146 0.373543 0.367575 -0.025840 -0.026505 6 C 0.381230 0.384762 -0.025731 -0.029795 0.002822 -0.001839 7 H 0.504237 -0.027333 -0.006538 0.000565 -0.000077 -0.000175 8 H -0.027333 0.543456 0.003885 -0.005764 -0.000124 0.000014 9 H -0.006538 0.003885 0.482733 -0.022959 0.000960 -0.007578 10 H 0.000565 -0.005764 -0.022959 0.491407 -0.004597 0.002525 11 H -0.000077 -0.000124 0.000960 -0.004597 0.440136 -0.018981 12 Br -0.000175 0.000014 -0.007578 0.002525 -0.018981 34.669206 13 H 0.000008 -0.000063 -0.000090 -0.000051 -0.002988 -0.017729 14 H -0.000045 0.004117 0.000002 0.000005 -0.000105 0.003698 15 H -0.000106 0.000036 0.000014 0.000003 -0.000069 -0.005267 16 H -0.003356 0.004825 0.001460 -0.000026 -0.000028 0.007732 17 H -0.002298 -0.003968 -0.000061 -0.000101 0.000007 0.000082 13 14 15 16 17 1 C 0.003400 -0.031264 -0.027645 0.380295 0.381521 2 C -0.026705 0.360046 0.375591 -0.038534 -0.029469 3 C 0.368333 -0.035064 -0.031746 -0.007292 0.004800 4 C -0.036268 -0.001490 0.004011 -0.001012 0.000196 5 C 0.002221 0.000245 0.000088 -0.001693 0.004069 6 C -0.000198 -0.003083 0.003928 -0.038770 -0.027890 7 H 0.000008 -0.000045 -0.000106 -0.003356 -0.002298 8 H -0.000063 0.004117 0.000036 0.004825 -0.003968 9 H -0.000090 0.000002 0.000014 0.001460 -0.000061 10 H -0.000051 0.000005 0.000003 -0.000026 -0.000101 11 H -0.002988 -0.000105 -0.000069 -0.000028 0.000007 12 Br -0.017729 0.003698 -0.005267 0.007732 0.000082 13 H 0.441795 -0.001680 -0.002067 -0.000058 -0.000081 14 H -0.001680 0.502668 -0.022478 0.004298 -0.004129 15 H -0.002067 -0.022478 0.483598 -0.002436 -0.001751 16 H -0.000058 0.004298 -0.002436 0.538124 -0.026382 17 H -0.000081 -0.004129 -0.001751 -0.026382 0.500407 Mulliken charges: 1 1 C -0.306073 2 C -0.301681 3 C -0.102456 4 C -0.091167 5 C -0.316583 6 C -0.291443 7 H 0.202556 8 H 0.180899 9 H 0.231891 10 H 0.226372 11 H 0.272538 12 Br 0.184466 13 H 0.272222 14 H 0.224261 15 H 0.226295 16 H 0.182854 17 H 0.205048 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.081829 2 C 0.148875 3 C 0.169766 4 C 0.181372 5 C 0.141680 6 C 0.092013 12 Br 0.184466 Electronic spatial extent (au): = 1076.2257 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4692 Y= 0.2935 Z= 2.3201 Tot= 2.7618 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.5631 YY= -43.7083 ZZ= -45.9602 XY= -0.0373 XZ= -0.3218 YZ= -0.2432 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5141 YY= 0.3689 ZZ= -1.8830 XY= -0.0373 XZ= -0.3218 YZ= -0.2432 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 36.4602 YYY= 1.5170 ZZZ= -0.4509 XYY= 7.3761 XXY= -0.6989 XXZ= -8.1435 XZZ= 15.0220 YZZ= 0.4848 YYZ= 2.1128 XYZ= 0.4958 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -672.3653 YYYY= -313.5376 ZZZZ= -182.2634 XXXY= 1.7607 XXXZ= -17.8691 YYYX= -1.2833 YYYZ= 2.1031 ZZZX= -8.8474 ZZZY= -2.9016 XXYY= -163.3237 XXZZ= -140.6902 YYZZ= -78.7327 XXYZ= -0.4061 YYXZ= -4.2601 ZZXY= 0.0945 N-N= 5.269426839419D+02 E-N=-7.712358638679D+03 KE= 2.787999207428D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -483.142510 583.660077 2 O -62.104095 119.552020 3 O -56.624422 117.121146 4 O -56.621037 117.140585 5 O -56.619673 117.143453 6 O -10.475917 15.887473 7 O -10.474070 15.888522 8 O -10.379498 15.883957 9 O -10.379424 15.884157 10 O -10.348915 15.883379 11 O -10.348534 15.886385 12 O -8.814622 27.615293 13 O -6.768805 26.126576 14 O -6.757377 26.144976 15 O -6.752559 26.149515 16 O -2.884532 21.387909 17 O -2.882330 21.392677 18 O -2.878466 21.398695 19 O -2.869366 21.405577 20 O -2.869040 21.405270 21 O -1.090722 1.908475 22 O -0.978779 2.195100 23 O -0.949434 1.443748 24 O -0.914244 2.500962 25 O -0.819108 1.531329 26 O -0.802947 1.407794 27 O -0.718764 1.120059 28 O -0.711012 1.210634 29 O -0.651057 1.368454 30 O -0.626953 1.258774 31 O -0.620422 1.045713 32 O -0.595062 1.283595 33 O -0.586198 1.313400 34 O -0.578453 1.276435 35 O -0.532022 1.485001 36 O -0.526277 1.999068 37 O -0.504442 1.762494 38 O -0.497931 1.592665 39 O -0.497443 1.502213 40 O -0.484295 1.836049 41 V -0.268441 2.418544 42 V -0.236783 1.794098 43 V -0.099039 0.945102 44 V -0.046541 1.016915 45 V -0.043081 1.149456 46 V -0.037923 0.910869 47 V -0.030752 1.304862 48 V -0.018456 1.506186 49 V -0.000957 1.130983 50 V 0.010932 1.197074 51 V 0.019610 1.300418 52 V 0.028006 1.199289 53 V 0.032254 1.194909 54 V 0.056857 1.308545 55 V 0.068392 1.427325 56 V 0.079250 1.414162 57 V 0.121123 1.730851 58 V 0.130162 1.764435 59 V 0.173023 1.792737 60 V 0.214519 1.987757 61 V 0.225597 2.181368 62 V 0.232338 1.951490 63 V 0.253564 2.199786 64 V 0.287426 2.384807 65 V 0.294945 2.276736 66 V 0.317159 2.864706 67 V 0.321869 2.654759 68 V 0.345631 1.819804 69 V 0.368524 1.866743 70 V 0.393092 2.012189 71 V 0.413401 1.916460 72 V 0.450226 2.269026 73 V 0.466285 2.456202 74 V 0.477618 2.631650 75 V 0.510422 2.614692 76 V 0.517197 2.516712 77 V 0.530121 2.398679 78 V 0.557022 2.616819 79 V 0.582097 2.445702 80 V 0.603466 2.614100 81 V 0.644018 2.545218 82 V 0.653148 2.542725 83 V 0.670380 2.425384 84 V 0.678589 2.554298 85 V 0.689339 2.659242 86 V 0.718337 2.468641 87 V 0.733406 2.561269 88 V 0.751407 2.574622 89 V 0.760185 2.592183 90 V 0.783288 2.640909 91 V 0.801158 2.753290 92 V 0.810231 2.445878 93 V 0.820585 2.528719 94 V 0.905168 2.163933 95 V 0.950087 2.234677 96 V 1.017901 2.429392 97 V 1.092246 2.380987 98 V 1.113799 2.609272 99 V 1.256021 2.771507 100 V 1.291642 2.630272 101 V 1.313305 3.216549 102 V 1.349399 3.313393 103 V 1.395253 4.201852 104 V 1.432180 2.771782 105 V 1.510236 3.127649 106 V 1.518333 3.087249 107 V 1.566482 3.098002 108 V 1.649009 3.231440 109 V 1.663397 3.255731 110 V 1.683368 3.277429 111 V 1.705751 3.248186 112 V 1.718045 3.320876 113 V 1.759583 3.272110 114 V 1.809780 3.330801 115 V 1.837144 3.528319 116 V 1.917988 3.422125 117 V 1.932637 3.665713 118 V 1.952855 3.668623 119 V 1.996723 3.542247 120 V 2.095613 3.653715 121 V 2.134475 3.669045 122 V 2.146382 3.664132 123 V 2.173954 3.779028 124 V 2.190340 3.770085 125 V 2.241026 3.841855 126 V 2.282012 3.862626 127 V 2.347191 4.109691 128 V 2.361804 4.116691 129 V 2.459655 4.299607 130 V 2.479754 4.277982 131 V 2.630195 4.452203 132 V 2.676034 4.518318 133 V 3.906815 10.231408 134 V 4.046950 10.339205 135 V 4.095409 10.470385 136 V 4.237831 10.389772 137 V 4.316057 10.550244 138 V 4.409077 10.493659 139 V 8.442236 33.439547 140 V 73.726401 340.417246 Total kinetic energy from orbitals= 2.787999207428D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/379092/Gau-10264.EIn" output file "/scratch/webmo-13362/379092/Gau-10264.EOu" message file "/scratch/webmo-13362/379092/Gau-10264.EMs" fchk file "/scratch/webmo-13362/379092/Gau-10264.EFC" mat. el file "/scratch/webmo-13362/379092/Gau-10264.EUF" Writing Wrt12E file "/scratch/webmo-13362/379092/Gau-10264.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 9870 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: C6H10Br(+1) cyclohexene bromonium NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.34884 2 C 1 s Val( 2s) 1.04534 -0.32711 3 C 1 s Ryd( 3s) 0.00054 1.27805 4 C 1 s Ryd( 4s) 0.00004 4.11421 5 C 1 px Val( 2p) 1.21149 -0.23940 6 C 1 px Ryd( 3p) 0.00418 0.66264 7 C 1 py Val( 2p) 1.08912 -0.21691 8 C 1 py Ryd( 3p) 0.00289 0.53530 9 C 1 pz Val( 2p) 1.12212 -0.22396 10 C 1 pz Ryd( 3p) 0.00169 0.49854 11 C 1 dxy Ryd( 3d) 0.00099 1.97630 12 C 1 dxz Ryd( 3d) 0.00137 2.03420 13 C 1 dyz Ryd( 3d) 0.00052 1.88404 14 C 1 dx2y2 Ryd( 3d) 0.00057 1.85593 15 C 1 dz2 Ryd( 3d) 0.00059 1.89970 16 C 2 s Cor( 1s) 1.99999 -10.37946 17 C 2 s Val( 2s) 1.04830 -0.35678 18 C 2 s Ryd( 3s) 0.00097 1.24803 19 C 2 s Ryd( 4s) 0.00005 4.13673 20 C 2 px Val( 2p) 1.11788 -0.26036 21 C 2 px Ryd( 3p) 0.00278 0.53984 22 C 2 py Val( 2p) 1.18373 -0.26343 23 C 2 py Ryd( 3p) 0.00383 0.54396 24 C 2 pz Val( 2p) 1.15123 -0.25800 25 C 2 pz Ryd( 3p) 0.00300 0.52201 26 C 2 dxy Ryd( 3d) 0.00102 1.99906 27 C 2 dxz Ryd( 3d) 0.00129 2.03772 28 C 2 dyz Ryd( 3d) 0.00058 1.88139 29 C 2 dx2y2 Ryd( 3d) 0.00047 1.80546 30 C 2 dz2 Ryd( 3d) 0.00087 1.81642 31 C 3 s Cor( 1s) 1.99999 -10.47404 32 C 3 s Val( 2s) 1.05838 -0.42975 33 C 3 s Ryd( 3s) 0.00243 0.96299 34 C 3 s Ryd( 4s) 0.00005 4.08624 35 C 3 px Val( 2p) 0.94955 -0.33521 36 C 3 px Ryd( 3p) 0.00346 0.53797 37 C 3 py Val( 2p) 1.07411 -0.29001 38 C 3 py Ryd( 3p) 0.00411 0.45954 39 C 3 pz Val( 2p) 1.02788 -0.33843 40 C 3 pz Ryd( 3p) 0.00476 0.64961 41 C 3 dxy Ryd( 3d) 0.00112 1.84852 42 C 3 dxz Ryd( 3d) 0.00203 1.85549 43 C 3 dyz Ryd( 3d) 0.00113 1.79956 44 C 3 dx2y2 Ryd( 3d) 0.00128 1.92486 45 C 3 dz2 Ryd( 3d) 0.00081 1.75047 46 C 4 s Cor( 1s) 1.99999 -10.47586 47 C 4 s Val( 2s) 1.06053 -0.43290 48 C 4 s Ryd( 3s) 0.00239 0.95187 49 C 4 s Ryd( 4s) 0.00005 4.07971 50 C 4 px Val( 2p) 0.95504 -0.33350 51 C 4 px Ryd( 3p) 0.00385 0.55206 52 C 4 py Val( 2p) 1.09540 -0.29304 53 C 4 py Ryd( 3p) 0.00387 0.50402 54 C 4 pz Val( 2p) 0.98799 -0.33577 55 C 4 pz Ryd( 3p) 0.00402 0.59995 56 C 4 dxy Ryd( 3d) 0.00155 1.82493 57 C 4 dxz Ryd( 3d) 0.00163 1.87141 58 C 4 dyz Ryd( 3d) 0.00126 1.82295 59 C 4 dx2y2 Ryd( 3d) 0.00119 1.92504 60 C 4 dz2 Ryd( 3d) 0.00064 1.71203 61 C 5 s Cor( 1s) 1.99999 -10.37938 62 C 5 s Val( 2s) 1.05251 -0.36027 63 C 5 s Ryd( 3s) 0.00088 1.24937 64 C 5 s Ryd( 4s) 0.00004 4.12892 65 C 5 px Val( 2p) 1.07387 -0.24599 66 C 5 px Ryd( 3p) 0.00238 0.49721 67 C 5 py Val( 2p) 1.17482 -0.26186 68 C 5 py Ryd( 3p) 0.00324 0.48316 69 C 5 pz Val( 2p) 1.20814 -0.27046 70 C 5 pz Ryd( 3p) 0.00351 0.60758 71 C 5 dxy Ryd( 3d) 0.00089 2.04826 72 C 5 dxz Ryd( 3d) 0.00113 1.96325 73 C 5 dyz Ryd( 3d) 0.00133 2.01074 74 C 5 dx2y2 Ryd( 3d) 0.00048 1.74669 75 C 5 dz2 Ryd( 3d) 0.00028 1.76592 76 C 6 s Cor( 1s) 1.99999 -10.34853 77 C 6 s Val( 2s) 1.04694 -0.32769 78 C 6 s Ryd( 3s) 0.00060 1.30364 79 C 6 s Ryd( 4s) 0.00004 4.11349 80 C 6 px Val( 2p) 1.12483 -0.22463 81 C 6 px Ryd( 3p) 0.00184 0.49869 82 C 6 py Val( 2p) 1.04732 -0.20761 83 C 6 py Ryd( 3p) 0.00225 0.52015 84 C 6 pz Val( 2p) 1.24541 -0.24224 85 C 6 pz Ryd( 3p) 0.00467 0.70320 86 C 6 dxy Ryd( 3d) 0.00078 2.01562 87 C 6 dxz Ryd( 3d) 0.00146 2.03425 88 C 6 dyz Ryd( 3d) 0.00068 1.87290 89 C 6 dx2y2 Ryd( 3d) 0.00046 1.88043 90 C 6 dz2 Ryd( 3d) 0.00059 1.84610 91 H 7 s Val( 1s) 0.71763 -0.01779 92 H 7 s Ryd( 2s) 0.00078 0.50500 93 H 8 s Val( 1s) 0.74348 -0.04015 94 H 8 s Ryd( 2s) 0.00133 0.52217 95 H 9 s Val( 1s) 0.69803 -0.05323 96 H 9 s Ryd( 2s) 0.00108 0.49408 97 H 10 s Val( 1s) 0.69600 -0.05430 98 H 10 s Ryd( 2s) 0.00090 0.49412 99 H 11 s Val( 1s) 0.68584 -0.05953 100 H 11 s Ryd( 2s) 0.00095 0.37901 101 Br 12 s Cor( 2s) 2.00000 -50.78990 102 Br 12 s Cor( 1s) 2.00000 -475.29121 103 Br 12 s Cor( 3s) 1.99986 -27.93690 104 Br 12 s Val( 4s) 1.90688 -0.95394 105 Br 12 s Ryd( 5s) 0.00108 0.44287 106 Br 12 s Ryd( 6s) 0.00004 1.64767 107 Br 12 s Ryd( 7s) 0.00000 41.02433 108 Br 12 s Ryd( 8s) 0.00000 40.60694 109 Br 12 px Cor( 2p) 2.00000 -23.17853 110 Br 12 px Cor( 3p) 1.99998 -40.20549 111 Br 12 px Val( 4p) 1.45028 -0.47161 112 Br 12 px Ryd( 5p) 0.00111 0.50417 113 Br 12 py Cor( 2p) 2.00000 -23.17436 114 Br 12 py Cor( 3p) 1.99999 -40.20371 115 Br 12 py Val( 4p) 1.67761 -0.48313 116 Br 12 py Ryd( 5p) 0.00057 0.36636 117 Br 12 pz Cor( 2p) 2.00000 -23.17603 118 Br 12 pz Cor( 3p) 1.99999 -40.20444 119 Br 12 pz Val( 4p) 1.60792 -0.47929 120 Br 12 pz Ryd( 5p) 0.00118 0.38615 121 Br 12 dxy Cor( 3d) 2.00000 -2.87697 122 Br 12 dxy Ryd( 4d) 0.00167 0.63815 123 Br 12 dxz Cor( 3d) 1.99999 -2.87860 124 Br 12 dxz Ryd( 4d) 0.00538 0.69114 125 Br 12 dyz Cor( 3d) 2.00000 -2.87471 126 Br 12 dyz Ryd( 4d) 0.00113 0.50942 127 Br 12 dx2y2 Cor( 3d) 2.00000 -2.87699 128 Br 12 dx2y2 Ryd( 4d) 0.00219 0.44562 129 Br 12 dz2 Cor( 3d) 2.00000 -2.87648 130 Br 12 dz2 Ryd( 4d) 0.00153 0.39368 131 H 13 s Val( 1s) 0.68362 -0.05828 132 H 13 s Ryd( 2s) 0.00098 0.37788 133 H 14 s Val( 1s) 0.69781 -0.07175 134 H 14 s Ryd( 2s) 0.00137 0.51385 135 H 15 s Val( 1s) 0.69935 -0.04356 136 H 15 s Ryd( 2s) 0.00088 0.48362 137 H 16 s Val( 1s) 0.74495 -0.04544 138 H 16 s Ryd( 2s) 0.00140 0.53481 139 H 17 s Val( 1s) 0.71515 -0.01812 140 H 17 s Ryd( 2s) 0.00087 0.50748 Population inversion found on atom Br 12 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.48142 1.99999 4.46807 0.01335 6.48142 C 2 -0.51600 1.99999 4.50115 0.01486 6.51600 C 3 -0.13109 1.99999 4.10992 0.02117 6.13109 C 4 -0.11940 1.99999 4.09896 0.02045 6.11940 C 5 -0.52348 1.99999 4.50933 0.01415 6.52348 C 6 -0.47785 1.99999 4.46449 0.01336 6.47785 H 7 0.28159 0.00000 0.71763 0.00078 0.71841 H 8 0.25519 0.00000 0.74348 0.00133 0.74481 H 9 0.30089 0.00000 0.69803 0.00108 0.69911 H 10 0.30310 0.00000 0.69600 0.00090 0.69690 H 11 0.31321 0.00000 0.68584 0.00095 0.68679 Br 12 0.34163 27.99980 6.64268 0.01589 34.65837 H 13 0.31540 0.00000 0.68362 0.00098 0.68460 H 14 0.30082 0.00000 0.69781 0.00137 0.69918 H 15 0.29977 0.00000 0.69935 0.00088 0.70023 H 16 0.25366 0.00000 0.74495 0.00140 0.74634 H 17 0.28398 0.00000 0.71515 0.00087 0.71602 ==================================================================== * Total * 1.00000 39.99976 39.87647 0.12377 80.00000 Natural Population --------------------------------------------------------- Core 39.99976 ( 99.9994% of 40) Valence 39.87647 ( 99.6912% of 40) Natural Minimal Basis 79.87623 ( 99.8453% of 80) Natural Rydberg Basis 0.12377 ( 0.1547% of 80) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.05)2p( 3.42)3p( 0.01) C 2 [core]2s( 1.05)2p( 3.45)3p( 0.01) C 3 [core]2s( 1.06)2p( 3.05)3p( 0.01)3d( 0.01) C 4 [core]2s( 1.06)2p( 3.04)3p( 0.01)3d( 0.01) C 5 [core]2s( 1.05)2p( 3.46)3p( 0.01) C 6 [core]2s( 1.05)2p( 3.42)3p( 0.01) H 7 1s( 0.72) H 8 1s( 0.74) H 9 1s( 0.70) H 10 1s( 0.70) H 11 1s( 0.69) Br 12 [core]4s( 1.91)4p( 4.74)4d( 0.01) H 13 1s( 0.68) H 14 1s( 0.70) H 15 1s( 0.70) H 16 1s( 0.74) H 17 1s( 0.72) 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 79.42212 0.57788 20 18 0 2 0 2 2 2 1.67 78.26049 1.73951 20 16 0 4 1 2 3 2 1.56 78.25432 1.74568 20 16 0 4 1 2 4 2 1.55 78.82037 1.17963 20 17 0 3 0 2 5 2 1.90 79.42212 0.57788 20 18 0 2 0 2 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 39.99976 ( 99.999% of 40) Valence Lewis 39.42236 ( 98.556% of 40) ================== ============================= Total Lewis 79.42212 ( 99.278% of 80) ----------------------------------------------------- Valence non-Lewis 0.50649 ( 0.633% of 80) Rydberg non-Lewis 0.07140 ( 0.089% of 80) ================== ============================= Total non-Lewis 0.57788 ( 0.722% of 80) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) 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. (1.99999) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99999) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1)Br 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 2)Br 12 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 9. (1.99986) CR ( 3)Br 12 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 10. (2.00000) CR ( 4)Br 12 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 11. (1.99998) CR ( 5)Br 12 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 12. (2.00000) CR ( 6)Br 12 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 13. (1.99999) CR ( 7)Br 12 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 14. (2.00000) CR ( 8)Br 12 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 15. (1.99999) CR ( 9)Br 12 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 16. (2.00000) CR (10)Br 12 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 17. (1.99999) CR (11)Br 12 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 18. (2.00000) CR (12)Br 12 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 19. (2.00000) CR (13)Br 12 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 20. (2.00000) CR (14)Br 12 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 21. (1.99706) LP ( 1)Br 12 s( 90.83%)p 0.10( 9.17%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.9531 0.0032 0.0004 -0.0001 0.0000 0.0000 0.0000 -0.1967 -0.0033 0.0000 0.0000 0.0149 0.0003 0.0000 0.0000 0.2296 0.0022 0.0000 0.0002 0.0000 -0.0006 0.0000 0.0006 0.0000 0.0022 0.0000 0.0022 22. (1.98455) LP ( 2)Br 12 s( 0.23%)p99.99( 99.71%)d 0.29( 0.07%) 0.0000 0.0000 0.0000 0.0474 -0.0024 0.0011 -0.0003 0.0000 0.0000 0.0000 -0.6520 0.0114 0.0000 0.0000 -0.1102 0.0016 0.0000 0.0000 -0.7480 0.0121 0.0000 0.0010 0.0000 0.0045 0.0000 -0.0028 0.0000 0.0139 0.0000 -0.0210 23. (1.98332) BD ( 1) C 1- C 2 ( 47.80%) 0.6913* C 1 s( 25.51%)p 2.92( 74.43%)d 0.00( 0.06%) 0.0000 0.5050 -0.0072 0.0024 0.4071 -0.0028 -0.3627 -0.0299 0.6680 0.0007 -0.0073 0.0169 -0.0117 0.0019 0.0111 ( 52.20%) 0.7225* C 2 s( 28.71%)p 2.48( 71.25%)d 0.00( 0.04%) 0.0000 0.5358 -0.0047 -0.0024 -0.3850 -0.0058 0.3553 -0.0269 -0.6611 -0.0110 -0.0062 0.0106 -0.0157 -0.0030 0.0057 24. (1.98554) BD ( 1) C 1- C 6 ( 50.03%) 0.7073* C 1 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 0.5186 -0.0065 0.0023 -0.2821 -0.0222 0.7801 0.0052 0.2038 -0.0157 -0.0097 -0.0026 0.0121 -0.0151 -0.0075 ( 49.97%) 0.7069* C 6 s( 27.17%)p 2.68( 72.78%)d 0.00( 0.05%) 0.0000 0.5212 -0.0057 0.0023 0.3022 -0.0177 -0.7684 -0.0092 -0.2127 -0.0205 -0.0147 -0.0029 0.0072 -0.0113 -0.0105 25. (1.98001) BD ( 1) C 1- H 16 ( 62.83%) 0.7926* C 1 s( 23.36%)p 3.28( 76.55%)d 0.00( 0.09%) 0.0000 0.4832 0.0088 -0.0021 0.5548 -0.0211 0.0550 -0.0140 -0.6737 -0.0127 0.0019 -0.0254 -0.0028 0.0116 0.0092 ( 37.17%) 0.6097* H 16 s(100.00%) 1.0000 0.0027 26. (1.97740) BD ( 1) C 1- H 17 ( 64.13%) 0.8008* C 1 s( 24.17%)p 3.13( 75.75%)d 0.00( 0.08%) 0.0000 0.4916 0.0021 -0.0017 -0.6670 0.0170 -0.5052 0.0085 -0.2387 -0.0118 0.0223 0.0089 0.0066 0.0053 -0.0118 ( 35.87%) 0.5989* H 17 s(100.00%) 1.0000 0.0015 27. (1.98643) BD ( 1) C 2- C 3 ( 46.86%) 0.6845* C 2 s( 25.41%)p 2.93( 74.51%)d 0.00( 0.08%) 0.0000 0.5038 -0.0168 -0.0018 0.6141 0.0246 0.5114 -0.0015 0.3250 0.0140 0.0196 0.0134 0.0119 0.0029 -0.0063 ( 53.14%) 0.7290* C 3 s( 34.92%)p 1.86( 65.03%)d 0.00( 0.05%) 0.0000 0.5909 -0.0071 -0.0022 -0.5334 0.0038 -0.4776 -0.0340 -0.3689 0.0211 0.0136 0.0159 0.0097 0.0013 -0.0022 28. (1.92880) BD ( 1) C 2- H 14 ( 64.31%) 0.8019* C 2 s( 21.74%)p 3.59( 78.16%)d 0.00( 0.09%) 0.0000 0.4661 0.0123 0.0019 -0.5904 0.0028 -0.1551 -0.0224 0.6390 -0.0131 0.0033 -0.0247 -0.0022 0.0079 0.0160 ( 35.69%) 0.5974* H 14 s(100.00%) 1.0000 0.0033 29. (1.96793) BD ( 1) C 2- H 15 ( 64.80%) 0.8050* C 2 s( 24.12%)p 3.14( 75.80%)d 0.00( 0.08%) 0.0000 0.4912 0.0040 0.0017 0.3517 -0.0202 -0.7656 0.0052 -0.2185 0.0028 -0.0197 -0.0045 0.0070 -0.0115 -0.0143 ( 35.20%) 0.5933* H 15 s(100.00%) 1.0000 0.0018 30. (1.98719) BD ( 1) C 3- C 4 ( 50.01%) 0.7072* C 3 s( 30.56%)p 2.27( 69.33%)d 0.00( 0.10%) 0.0000 0.5527 -0.0125 -0.0012 -0.1163 0.0030 0.8236 0.0212 -0.0131 0.0289 0.0017 -0.0011 -0.0096 -0.0266 -0.0155 ( 49.99%) 0.7070* C 4 s( 30.86%)p 2.24( 69.03%)d 0.00( 0.10%) 0.0000 0.5554 -0.0121 -0.0013 -0.0599 0.0037 -0.8075 -0.0133 0.1835 0.0297 -0.0061 -0.0006 -0.0037 -0.0267 -0.0164 31. (1.91815) BD ( 1) C 3-Br 12 ( 33.04%) 0.5748* C 3 s( 4.51%)p21.11( 95.28%)d 0.04( 0.20%) 0.0000 -0.2046 -0.0573 -0.0022 -0.7208 0.0291 0.0456 0.0179 0.6543 -0.0441 -0.0134 0.0377 0.0119 -0.0156 -0.0050 ( 66.96%) 0.8183*Br 12 s( 4.71%)p20.17( 94.94%)d 0.08( 0.36%) 0.0000 0.0000 0.0000 0.2164 -0.0148 -0.0015 0.0005 0.0002 0.0000 0.0000 0.4956 0.0122 0.0000 0.0000 0.6614 0.0031 0.0000 0.0000 -0.5157 -0.0149 0.0000 -0.0154 0.0000 0.0507 0.0000 0.0144 0.0000 -0.0232 0.0000 -0.0048 32. (1.98336) BD ( 1) C 3- H 13 ( 66.01%) 0.8124* C 3 s( 30.16%)p 2.31( 69.75%)d 0.00( 0.09%) 0.0000 0.5492 0.0023 0.0023 0.4215 -0.0129 -0.2977 -0.0106 0.6564 -0.0069 -0.0086 0.0240 -0.0117 0.0050 0.0102 ( 33.99%) 0.5831* H 13 s(100.00%) 1.0000 0.0035 33. (1.98721) BD ( 1) C 4- C 5 ( 53.33%) 0.7303* C 4 s( 34.96%)p 1.86( 64.99%)d 0.00( 0.05%) 0.0000 0.5912 -0.0077 -0.0019 -0.5695 0.0033 0.3459 0.0356 -0.4523 0.0099 -0.0093 0.0184 -0.0078 0.0054 0.0004 ( 46.67%) 0.6831* C 5 s( 25.34%)p 2.94( 74.58%)d 0.00( 0.07%) 0.0000 0.5031 -0.0174 -0.0015 0.6297 0.0224 -0.4092 0.0031 0.4256 0.0126 -0.0156 0.0175 -0.0109 0.0082 -0.0024 34. (1.98419) BD ( 1) C 4- H 11 ( 65.87%) 0.8116* C 4 s( 30.02%)p 2.33( 69.89%)d 0.00( 0.09%) 0.0000 0.5479 0.0034 0.0022 0.4176 -0.0146 0.4702 0.0088 0.5505 -0.0074 0.0154 0.0209 0.0161 0.0011 0.0027 ( 34.13%) 0.5842* H 11 s(100.00%) 1.0000 0.0033 35. (1.91901) BD ( 1) C 4-Br 12 ( 32.77%) 0.5724* C 4 s( 4.32%)p22.09( 95.48%)d 0.05( 0.20%) 0.0000 -0.2003 -0.0558 -0.0023 -0.7022 0.0341 0.0679 -0.0246 0.6737 -0.0379 0.0201 0.0340 -0.0151 -0.0139 0.0006 ( 67.23%) 0.8200*Br 12 s( 4.23%)p22.54( 95.41%)d 0.08( 0.36%) 0.0000 0.0000 0.0000 0.2052 -0.0152 -0.0016 0.0004 0.0002 0.0000 0.0000 0.5351 0.0128 0.0000 0.0000 -0.7408 -0.0059 0.0000 0.0000 -0.3444 -0.0131 0.0000 0.0251 0.0000 0.0463 0.0000 -0.0174 0.0000 -0.0218 0.0000 0.0025 36. (1.98360) BD ( 1) C 5- C 6 ( 52.29%) 0.7231* C 5 s( 28.73%)p 2.48( 71.23%)d 0.00( 0.04%) 0.0000 0.5360 -0.0053 -0.0022 -0.5961 -0.0144 -0.5349 0.0198 -0.2650 -0.0054 0.0161 0.0066 0.0054 -0.0029 -0.0087 ( 47.71%) 0.6907* C 6 s( 25.55%)p 2.91( 74.39%)d 0.00( 0.06%) 0.0000 0.5054 -0.0089 0.0023 0.6346 -0.0040 0.5173 0.0269 0.2699 -0.0030 0.0174 0.0110 0.0074 0.0061 -0.0089 37. (1.95767) BD ( 1) C 5- H 9 ( 64.71%) 0.8044* C 5 s( 23.05%)p 3.33( 76.87%)d 0.00( 0.08%) 0.0000 0.4800 0.0087 0.0016 0.3535 -0.0171 0.4246 0.0089 -0.6804 0.0060 0.0111 -0.0191 -0.0169 0.0017 0.0066 ( 35.29%) 0.5941* H 9 s(100.00%) 1.0000 0.0021 38. (1.94996) BD ( 1) C 5- H 10 ( 64.62%) 0.8039* C 5 s( 22.89%)p 3.37( 77.02%)d 0.00( 0.09%) 0.0000 0.4784 0.0085 0.0016 -0.3486 0.0004 0.6038 0.0010 0.5326 -0.0212 -0.0109 -0.0095 0.0222 -0.0102 0.0074 ( 35.38%) 0.5948* H 10 s(100.00%) 1.0000 0.0016 39. (1.97909) BD ( 1) C 6- H 7 ( 64.00%) 0.8000* C 6 s( 24.14%)p 3.14( 75.78%)d 0.00( 0.08%) 0.0000 0.4913 0.0019 -0.0017 -0.3980 -0.0075 0.3652 -0.0082 -0.6823 0.0174 -0.0091 0.0167 -0.0168 -0.0006 0.0121 ( 36.00%) 0.6000* H 7 s(100.00%) 1.0000 0.0012 40. (1.98188) BD ( 1) C 6- H 8 ( 62.85%) 0.7928* C 6 s( 23.09%)p 3.33( 76.82%)d 0.00( 0.09%) 0.0000 0.4804 0.0095 -0.0021 -0.5884 -0.0144 -0.0834 0.0095 0.6437 -0.0193 0.0034 -0.0251 -0.0038 0.0096 0.0112 ( 37.15%) 0.6095* H 8 s(100.00%) 1.0000 0.0022 ---------------- non-Lewis ---------------------------------------------------- 41. (0.01322) BD*( 1) C 1- C 2 ( 52.20%) 0.7225* C 1 s( 25.51%)p 2.92( 74.43%)d 0.00( 0.06%) 0.0000 -0.5050 0.0072 -0.0024 -0.4071 0.0028 0.3627 0.0299 -0.6680 -0.0007 0.0073 -0.0169 0.0117 -0.0019 -0.0111 ( 47.80%) -0.6913* C 2 s( 28.71%)p 2.48( 71.25%)d 0.00( 0.04%) 0.0000 -0.5358 0.0047 0.0024 0.3850 0.0058 -0.3553 0.0269 0.6611 0.0110 0.0062 -0.0106 0.0157 0.0030 -0.0057 42. (0.01142) BD*( 1) C 1- C 6 ( 49.97%) 0.7069* C 1 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 -0.5186 0.0065 -0.0023 0.2821 0.0222 -0.7801 -0.0052 -0.2038 0.0157 0.0097 0.0026 -0.0121 0.0151 0.0075 ( 50.03%) -0.7073* C 6 s( 27.17%)p 2.68( 72.78%)d 0.00( 0.05%) 0.0000 -0.5212 0.0057 -0.0023 -0.3022 0.0177 0.7684 0.0092 0.2127 0.0205 0.0147 0.0029 -0.0072 0.0113 0.0105 43. (0.01420) BD*( 1) C 1- H 16 ( 37.17%) 0.6097* C 1 s( 23.36%)p 3.28( 76.55%)d 0.00( 0.09%) 0.0000 -0.4832 -0.0088 0.0021 -0.5548 0.0211 -0.0550 0.0140 0.6737 0.0127 -0.0019 0.0254 0.0028 -0.0116 -0.0092 ( 62.83%) -0.7926* H 16 s(100.00%) -1.0000 -0.0027 44. (0.00909) BD*( 1) C 1- H 17 ( 35.87%) 0.5989* C 1 s( 24.17%)p 3.13( 75.75%)d 0.00( 0.08%) 0.0000 -0.4916 -0.0021 0.0017 0.6670 -0.0170 0.5052 -0.0085 0.2387 0.0118 -0.0223 -0.0089 -0.0066 -0.0053 0.0118 ( 64.13%) -0.8008* H 17 s(100.00%) -1.0000 -0.0015 45. (0.02031) BD*( 1) C 2- C 3 ( 53.14%) 0.7290* C 2 s( 25.41%)p 2.93( 74.51%)d 0.00( 0.08%) 0.0000 -0.5038 0.0168 0.0018 -0.6141 -0.0246 -0.5114 0.0015 -0.3250 -0.0140 -0.0196 -0.0134 -0.0119 -0.0029 0.0063 ( 46.86%) -0.6845* C 3 s( 34.92%)p 1.86( 65.03%)d 0.00( 0.05%) 0.0000 -0.5909 0.0071 0.0022 0.5334 -0.0038 0.4776 0.0340 0.3689 -0.0211 -0.0136 -0.0159 -0.0097 -0.0013 0.0022 46. (0.01450) BD*( 1) C 2- H 14 ( 35.69%) 0.5974* C 2 s( 21.74%)p 3.59( 78.16%)d 0.00( 0.09%) 0.0000 -0.4661 -0.0123 -0.0019 0.5904 -0.0028 0.1551 0.0224 -0.6390 0.0131 -0.0033 0.0247 0.0022 -0.0079 -0.0160 ( 64.31%) -0.8019* H 14 s(100.00%) -1.0000 -0.0033 47. (0.01032) BD*( 1) C 2- H 15 ( 35.20%) 0.5933* C 2 s( 24.12%)p 3.14( 75.80%)d 0.00( 0.08%) 0.0000 -0.4912 -0.0040 -0.0017 -0.3517 0.0202 0.7656 -0.0052 0.2185 -0.0028 0.0197 0.0045 -0.0070 0.0115 0.0143 ( 64.80%) -0.8050* H 15 s(100.00%) -1.0000 -0.0018 48. (0.01845) BD*( 1) C 3- C 4 ( 49.99%) 0.7070* C 3 s( 30.56%)p 2.27( 69.33%)d 0.00( 0.10%) 0.0000 -0.5527 0.0125 0.0012 0.1163 -0.0030 -0.8236 -0.0212 0.0131 -0.0289 -0.0017 0.0011 0.0096 0.0266 0.0155 ( 50.01%) -0.7072* C 4 s( 30.86%)p 2.24( 69.03%)d 0.00( 0.10%) 0.0000 -0.5554 0.0121 0.0013 0.0599 -0.0037 0.8075 0.0133 -0.1835 -0.0297 0.0061 0.0006 0.0037 0.0267 0.0164 49. (0.15349) BD*( 1) C 3-Br 12 ( 66.96%) 0.8183* C 3 s( 4.51%)p21.11( 95.28%)d 0.04( 0.20%) 0.0000 0.2046 0.0573 0.0022 0.7208 -0.0291 -0.0456 -0.0179 -0.6543 0.0441 0.0134 -0.0377 -0.0119 0.0156 0.0050 ( 33.04%) -0.5748*Br 12 s( 4.71%)p20.17( 94.94%)d 0.08( 0.36%) 0.0000 0.0000 0.0000 -0.2164 0.0148 0.0015 -0.0005 -0.0002 0.0000 0.0000 -0.4956 -0.0122 0.0000 0.0000 -0.6614 -0.0031 0.0000 0.0000 0.5157 0.0149 0.0000 0.0154 0.0000 -0.0507 0.0000 -0.0144 0.0000 0.0232 0.0000 0.0048 50. (0.01420) BD*( 1) C 3- H 13 ( 33.99%) 0.5831* C 3 s( 30.16%)p 2.31( 69.75%)d 0.00( 0.09%) 0.0000 -0.5492 -0.0023 -0.0023 -0.4215 0.0129 0.2977 0.0106 -0.6564 0.0069 0.0086 -0.0240 0.0117 -0.0050 -0.0102 ( 66.01%) -0.8124* H 13 s(100.00%) -1.0000 -0.0035 51. (0.01920) BD*( 1) C 4- C 5 ( 46.67%) 0.6831* C 4 s( 34.96%)p 1.86( 64.99%)d 0.00( 0.05%) 0.0000 0.5912 -0.0077 -0.0019 -0.5695 0.0033 0.3459 0.0356 -0.4523 0.0099 -0.0093 0.0184 -0.0078 0.0054 0.0004 ( 53.33%) -0.7303* C 5 s( 25.34%)p 2.94( 74.58%)d 0.00( 0.07%) 0.0000 0.5031 -0.0174 -0.0015 0.6297 0.0224 -0.4092 0.0031 0.4256 0.0126 -0.0156 0.0175 -0.0109 0.0082 -0.0024 52. (0.01318) BD*( 1) C 4- H 11 ( 34.13%) 0.5842* C 4 s( 30.02%)p 2.33( 69.89%)d 0.00( 0.09%) 0.0000 -0.5479 -0.0034 -0.0022 -0.4176 0.0146 -0.4702 -0.0088 -0.5505 0.0074 -0.0154 -0.0209 -0.0161 -0.0011 -0.0027 ( 65.87%) -0.8116* H 11 s(100.00%) -1.0000 -0.0033 53. (0.14178) BD*( 1) C 4-Br 12 ( 67.23%) 0.8200* C 4 s( 4.32%)p22.09( 95.48%)d 0.05( 0.20%) 0.0000 0.2003 0.0558 0.0023 0.7022 -0.0341 -0.0679 0.0246 -0.6737 0.0379 -0.0201 -0.0340 0.0151 0.0139 -0.0006 ( 32.77%) -0.5724*Br 12 s( 4.23%)p22.54( 95.41%)d 0.08( 0.36%) 0.0000 0.0000 0.0000 -0.2052 0.0152 0.0016 -0.0004 -0.0002 0.0000 0.0000 -0.5351 -0.0128 0.0000 0.0000 0.7408 0.0059 0.0000 0.0000 0.3444 0.0131 0.0000 -0.0251 0.0000 -0.0463 0.0000 0.0174 0.0000 0.0218 0.0000 -0.0025 54. (0.01292) BD*( 1) C 5- C 6 ( 47.71%) 0.6907* C 5 s( 28.73%)p 2.48( 71.23%)d 0.00( 0.04%) 0.0000 0.5360 -0.0053 -0.0022 -0.5961 -0.0144 -0.5349 0.0198 -0.2650 -0.0054 0.0161 0.0066 0.0054 -0.0029 -0.0087 ( 52.29%) -0.7231* C 6 s( 25.55%)p 2.91( 74.39%)d 0.00( 0.06%) 0.0000 0.5054 -0.0089 0.0023 0.6346 -0.0040 0.5173 0.0269 0.2699 -0.0030 0.0174 0.0110 0.0074 0.0061 -0.0089 55. (0.01105) BD*( 1) C 5- H 9 ( 35.29%) 0.5941* C 5 s( 23.05%)p 3.33( 76.87%)d 0.00( 0.08%) 0.0000 -0.4800 -0.0087 -0.0016 -0.3535 0.0171 -0.4246 -0.0089 0.6804 -0.0060 -0.0111 0.0191 0.0169 -0.0017 -0.0066 ( 64.71%) -0.8044* H 9 s(100.00%) -1.0000 -0.0021 56. (0.00953) BD*( 1) C 5- H 10 ( 35.38%) 0.5948* C 5 s( 22.89%)p 3.37( 77.02%)d 0.00( 0.09%) 0.0000 -0.4784 -0.0085 -0.0016 0.3486 -0.0004 -0.6038 -0.0010 -0.5326 0.0212 0.0109 0.0095 -0.0222 0.0102 -0.0074 ( 64.62%) -0.8039* H 10 s(100.00%) -1.0000 -0.0016 57. (0.00803) BD*( 1) C 6- H 7 ( 36.00%) 0.6000* C 6 s( 24.14%)p 3.14( 75.78%)d 0.00( 0.08%) 0.0000 -0.4913 -0.0019 0.0017 0.3980 0.0075 -0.3652 0.0082 0.6823 -0.0174 0.0091 -0.0167 0.0168 0.0006 -0.0121 ( 64.00%) -0.8000* H 7 s(100.00%) -1.0000 -0.0012 58. (0.01159) BD*( 1) C 6- H 8 ( 37.15%) 0.6095* C 6 s( 23.09%)p 3.33( 76.82%)d 0.00( 0.09%) 0.0000 -0.4804 -0.0095 0.0021 0.5884 0.0144 0.0834 -0.0095 -0.6437 0.0193 -0.0034 0.0251 0.0038 -0.0096 -0.0112 ( 62.85%) -0.7928* H 8 s(100.00%) -1.0000 -0.0022 59. (0.00380) RY ( 1) C 1 s( 2.50%)p36.72( 91.95%)d 2.21( 5.55%) 0.0000 -0.0162 0.1572 0.0084 -0.0350 -0.8301 -0.0187 -0.4619 0.0016 0.1243 -0.1038 -0.1794 -0.0639 0.0196 0.0896 60. (0.00156) RY ( 2) C 1 s( 0.31%)p99.99( 83.52%)d51.70( 16.17%) 0.0000 0.0183 0.0527 0.0039 0.0058 -0.1798 -0.0025 0.5668 0.0102 0.6939 0.2129 -0.1480 0.1499 0.1330 0.2330 61. (0.00092) RY ( 3) C 1 s( 2.05%)p42.55( 87.33%)d 5.17( 10.62%) 0.0000 0.0068 0.1415 0.0211 -0.0101 0.4605 0.0192 -0.6315 -0.0057 0.5118 0.0212 -0.1300 0.2849 0.0876 0.0001 62. (0.00035) RY ( 4) C 1 s( 64.02%)p 0.04( 2.50%)d 0.52( 33.48%) 0.0000 -0.0024 0.7868 0.1452 0.0145 -0.0331 0.0039 0.0486 0.0081 -0.1457 0.3960 0.2638 0.1929 -0.2598 -0.0609 63. (0.00015) RY ( 5) C 1 s( 8.93%)p 0.12( 1.09%)d10.08( 89.98%) 0.0000 0.0013 0.2708 0.1263 -0.0032 -0.0250 0.0047 0.0945 -0.0034 -0.0360 -0.4880 0.3793 0.1640 0.7003 -0.0234 64. (0.00009) RY ( 6) C 1 s( 2.39%)p 4.02( 9.60%)d36.87( 88.02%) 65. (0.00005) RY ( 7) C 1 s( 17.48%)p 0.48( 8.45%)d 4.24( 74.08%) 66. (0.00001) RY ( 8) C 1 s( 6.02%)p 0.50( 3.00%)d15.10( 90.98%) 67. (0.00001) RY ( 9) C 1 s( 34.13%)p 0.26( 8.89%)d 1.67( 56.98%) 68. (0.00000) RY (10) C 1 s( 62.23%)p 0.06( 3.90%)d 0.54( 33.88%) 69. (0.00382) RY ( 1) C 2 s( 2.59%)p35.48( 92.01%)d 2.08( 5.40%) 0.0000 -0.0164 0.1594 -0.0164 0.0147 0.5032 -0.0251 -0.7763 -0.0118 0.2515 0.0927 0.0565 -0.0339 0.1265 0.1584 70. (0.00272) RY ( 2) C 2 s( 0.18%)p99.99( 93.15%)d36.53( 6.67%) 0.0000 0.0041 0.0419 -0.0070 -0.0228 -0.3537 0.0083 0.0252 0.0097 0.8973 -0.1010 0.1658 0.0415 -0.0751 -0.1470 71. (0.00083) RY ( 3) C 2 s( 7.13%)p 9.36( 66.73%)d 3.67( 26.14%) 0.0000 0.0109 0.2607 -0.0567 -0.0097 0.6181 0.0017 0.4671 -0.0126 0.2584 -0.0975 -0.3479 -0.2419 -0.2689 -0.0076 72. (0.00048) RY ( 4) C 2 s( 69.39%)p 0.25( 17.48%)d 0.19( 13.12%) 0.0000 -0.0022 0.8268 -0.1014 0.0236 -0.3405 0.0234 -0.1523 0.0075 -0.1859 -0.0606 -0.0085 -0.0347 -0.3425 0.0946 73. (0.00017) RY ( 5) C 2 s( 2.40%)p 0.98( 2.35%)d39.75( 95.26%) 0.0000 -0.0018 0.1250 -0.0913 0.0038 0.0230 0.0082 -0.0920 0.0154 -0.1190 -0.4531 0.1137 -0.4545 0.3619 -0.6299 74. (0.00015) RY ( 6) C 2 s( 10.58%)p 1.21( 12.82%)d 7.24( 76.60%) 0.0000 -0.0060 -0.1938 0.2612 0.0305 -0.2921 0.0160 -0.1963 0.0030 0.0559 -0.3313 -0.5744 -0.4206 0.0274 0.3856 75. (0.00006) RY ( 7) C 2 s( 14.79%)p 0.26( 3.88%)d 5.50( 81.33%) 76. (0.00001) RY ( 8) C 2 s( 22.40%)p 0.09( 2.01%)d 3.38( 75.60%) 77. (0.00000) RY ( 9) C 2 s( 16.83%)p 0.15( 2.50%)d 4.79( 80.67%) 78. (0.00000) RY (10) C 2 s( 53.72%)p 0.14( 7.36%)d 0.72( 38.92%) 79. (0.00424) RY ( 1) C 3 s( 0.26%)p99.99( 92.41%)d28.20( 7.33%) 0.0000 0.0121 0.0495 0.0003 -0.0160 -0.7515 0.0200 -0.0690 -0.0218 -0.5945 -0.1754 0.1228 -0.0563 0.1547 -0.0172 80. (0.00403) RY ( 2) C 3 s( 22.61%)p 2.97( 67.21%)d 0.45( 10.18%) 0.0000 -0.0195 0.4751 -0.0023 -0.0510 -0.4820 -0.0060 0.1203 0.0531 0.6480 -0.0981 -0.2219 0.1070 0.1481 -0.0977 81. (0.00213) RY ( 3) C 3 s( 4.82%)p16.27( 78.36%)d 3.49( 16.82%) 0.0000 0.0224 0.2156 -0.0341 0.0042 0.1370 -0.0250 0.8568 -0.0287 -0.1709 -0.2785 0.1905 0.1455 -0.0756 0.1657 82. (0.00100) RY ( 4) C 3 s( 3.24%)p 5.27( 17.06%)d24.64( 79.71%) 0.0000 -0.0093 0.1750 -0.0407 0.0152 0.0355 0.0164 -0.4076 -0.0074 0.0508 -0.4127 0.3589 0.5677 -0.4052 0.1071 83. (0.00052) RY ( 5) C 3 s( 28.59%)p 0.29( 8.35%)d 2.21( 63.06%) 0.0000 -0.0020 0.5306 -0.0665 -0.0362 0.1501 0.0183 -0.2277 0.0126 -0.0854 -0.0643 -0.0438 -0.4833 -0.0188 0.6250 84. (0.00034) RY ( 6) C 3 s( 6.93%)p 0.83( 5.73%)d12.60( 87.34%) 0.0000 0.0078 0.2373 -0.1138 -0.0075 0.0245 -0.0264 0.0241 0.0102 -0.2350 -0.0746 -0.4969 -0.1605 -0.6415 -0.4285 85. (0.00023) RY ( 7) C 3 s( 37.10%)p 0.24( 8.73%)d 1.46( 54.17%) 0.0000 0.0017 0.5362 -0.2890 -0.0047 0.1909 0.0175 -0.0660 0.0121 -0.2145 0.4808 0.2836 0.1910 0.2506 -0.3616 86. (0.00004) RY ( 8) C 3 s( 12.06%)p 1.45( 17.48%)d 5.84( 70.47%) 87. (0.00002) RY ( 9) C 3 s( 2.76%)p 1.91( 5.27%)d33.30( 91.97%) 88. (0.00000) RY (10) C 3 s( 81.48%)p 0.00( 0.02%)d 0.23( 18.50%) 89. (0.00432) RY ( 1) C 4 s( 9.50%)p 8.54( 81.13%)d 0.99( 9.37%) 0.0000 -0.0053 0.3081 0.0041 -0.0462 -0.8908 -0.0075 -0.1190 0.0199 0.0318 0.2199 -0.0671 0.0062 0.1861 -0.0785 90. (0.00396) RY ( 2) C 4 s( 10.21%)p 8.23( 84.07%)d 0.56( 5.72%) 0.0000 -0.0181 0.3191 -0.0004 -0.0271 0.1486 0.0284 -0.0282 0.0415 0.9025 -0.0695 -0.1886 -0.1243 0.0285 0.0227 91. (0.00194) RY ( 3) C 4 s( 5.57%)p12.94( 72.10%)d 4.01( 22.33%) 0.0000 0.0240 0.2302 -0.0464 0.0071 0.2186 0.0114 -0.8140 -0.0371 -0.0950 0.3573 0.1632 -0.0966 -0.0970 0.2241 92. (0.00102) RY ( 4) C 4 s( 11.49%)p 2.43( 27.91%)d 5.27( 60.59%) 0.0000 -0.0075 0.3357 -0.0469 0.0051 0.0430 -0.0213 0.5152 0.0059 -0.1064 0.3984 0.1902 -0.4823 -0.2416 0.3465 93. (0.00049) RY ( 5) C 4 s( 35.85%)p 0.19( 6.69%)d 1.60( 57.46%) 0.0000 0.0027 0.5866 -0.1201 -0.0380 0.0974 0.0011 0.0900 0.0212 -0.2177 -0.1415 -0.3351 0.5537 -0.3620 0.0680 94. (0.00035) RY ( 6) C 4 s( 1.04%)p 5.21( 5.43%)d89.71( 93.53%) 0.0000 -0.0080 -0.0668 0.0768 -0.0067 0.0223 -0.0286 0.1553 -0.0014 0.1698 0.1999 0.3588 0.5774 0.3827 0.5355 95. (0.00027) RY ( 7) C 4 s( 28.53%)p 0.23( 6.45%)d 2.28( 65.01%) 0.0000 0.0004 0.4899 -0.2130 -0.0052 0.1812 -0.0183 0.0301 0.0171 -0.1736 -0.3364 0.3987 -0.1296 0.5420 -0.2598 96. (0.00002) RY ( 8) C 4 s( 15.17%)p 0.76( 11.57%)d 4.83( 73.26%) 97. (0.00002) RY ( 9) C 4 s( 9.31%)p 0.55( 5.11%)d 9.19( 85.58%) 98. (0.00000) RY (10) C 4 s( 73.16%)p 0.00( 0.14%)d 0.37( 26.71%) 99. (0.00459) RY ( 1) C 5 s( 2.40%)p39.23( 93.96%)d 1.52( 3.64%) 0.0000 -0.0083 0.1540 -0.0128 -0.0094 -0.1374 0.0123 0.6501 0.0214 0.7053 0.0942 0.0068 -0.1192 0.1122 -0.0263 100. (0.00209) RY ( 2) C 5 s( 0.46%)p99.99( 88.06%)d24.83( 11.47%) 0.0000 0.0083 0.0675 -0.0005 -0.0039 -0.6221 -0.0102 -0.5878 0.0214 0.3841 0.0412 -0.2122 -0.2257 -0.1303 -0.0112 101. (0.00089) RY ( 3) C 5 s( 1.03%)p80.49( 82.66%)d15.88( 16.31%) 0.0000 0.0100 0.0943 -0.0358 -0.0158 0.7164 0.0011 -0.3180 -0.0134 0.4602 0.0752 -0.2263 0.0703 -0.3026 -0.0985 102. (0.00037) RY ( 4) C 5 s( 68.79%)p 0.09( 6.13%)d 0.36( 25.08%) 0.0000 -0.0008 0.8146 -0.1557 0.0217 -0.1110 -0.0194 0.0879 0.0053 -0.2009 0.1040 0.1245 0.1371 -0.4481 0.0698 103. (0.00019) RY ( 5) C 5 s( 4.72%)p 1.09( 5.17%)d19.07( 90.11%) 0.0000 -0.0019 0.2148 -0.0329 0.0131 -0.0339 -0.0146 0.0802 0.0162 -0.2085 0.2532 -0.6949 0.1167 0.3496 -0.4671 104. (0.00011) RY ( 6) C 5 s( 19.76%)p 0.33( 6.45%)d 3.73( 73.79%) 0.0000 0.0054 0.3365 -0.2905 -0.0245 0.2062 0.0078 -0.1404 -0.0036 -0.0398 -0.3535 0.1804 -0.6268 0.4010 -0.1635 105. (0.00005) RY ( 7) C 5 s( 14.01%)p 0.35( 4.87%)d 5.79( 81.12%) 106. (0.00001) RY ( 8) C 5 s( 15.96%)p 0.24( 3.83%)d 5.03( 80.21%) 107. (0.00001) RY ( 9) C 5 s( 16.84%)p 0.49( 8.28%)d 4.44( 74.87%) 108. (0.00000) RY (10) C 5 s( 56.02%)p 0.02( 0.88%)d 0.77( 43.11%) 109. (0.00427) RY ( 1) C 6 s( 2.18%)p42.31( 92.40%)d 2.48( 5.42%) 0.0000 -0.0137 0.1471 0.0044 -0.0041 0.0271 0.0155 0.3586 -0.0338 -0.8907 0.0762 -0.2069 0.0618 0.0417 -0.0003 110. (0.00155) RY ( 2) C 6 s( 0.11%)p99.99( 82.74%)d99.99( 17.15%) 0.0000 0.0189 0.0272 -0.0029 0.0094 0.8395 -0.0022 -0.3348 0.0056 -0.1024 -0.1502 -0.0693 -0.2119 0.3087 0.0628 111. (0.00084) RY ( 3) C 6 s( 1.40%)p63.93( 89.45%)d 6.54( 9.15%) 0.0000 0.0033 0.1178 0.0102 -0.0031 0.3029 -0.0204 0.8201 -0.0081 0.3602 -0.2604 -0.0774 0.0531 0.0441 0.1139 112. (0.00033) RY ( 4) C 6 s( 83.38%)p 0.03( 2.80%)d 0.17( 13.82%) 0.0000 -0.0005 0.8946 0.1830 0.0114 -0.1291 0.0018 -0.1018 0.0083 0.0283 -0.1829 0.2148 -0.1701 0.0486 -0.1652 113. (0.00017) RY ( 5) C 6 s( 2.50%)p 0.96( 2.39%)d38.12( 95.12%) 0.0000 0.0024 0.1489 0.0527 0.0001 -0.0111 0.0015 -0.1541 -0.0043 0.0032 -0.0501 0.1109 0.8058 0.3173 0.4317 114. (0.00009) RY ( 6) C 6 s( 0.82%)p 8.18( 6.70%)d99.99( 92.49%) 115. (0.00002) RY ( 7) C 6 s( 23.69%)p 0.52( 12.23%)d 2.71( 64.08%) 116. (0.00002) RY ( 8) C 6 s( 8.82%)p 0.74( 6.50%)d 9.60( 84.68%) 117. (0.00000) RY ( 9) C 6 s( 20.36%)p 0.02( 0.42%)d 3.89( 79.22%) 118. (0.00000) RY (10) C 6 s( 56.79%)p 0.08( 4.60%)d 0.68( 38.60%) 119. (0.00078) RY ( 1) H 7 s(100.00%) -0.0012 1.0000 120. (0.00133) RY ( 1) H 8 s(100.00%) -0.0022 1.0000 121. (0.00109) RY ( 1) H 9 s(100.00%) -0.0021 1.0000 122. (0.00090) RY ( 1) H 10 s(100.00%) -0.0016 1.0000 123. (0.00096) RY ( 1) H 11 s(100.00%) -0.0033 1.0000 124. (0.00234) RY ( 1)Br 12 s( 22.91%)p 1.27( 29.00%)d 2.10( 48.09%) 0.0000 0.0000 0.0000 0.0174 0.4767 -0.0386 0.0077 0.0014 0.0000 0.0000 0.0555 -0.4020 0.0000 0.0000 -0.0019 -0.0429 0.0000 0.0000 -0.0469 0.3482 0.0000 -0.0006 0.0000 -0.5263 0.0000 0.0259 0.0000 0.4408 0.0000 0.0944 125. (0.00106) RY ( 2)Br 12 s( 0.00%)p 1.00( 35.75%)d 1.80( 64.25%) 0.0000 0.0000 0.0000 0.0011 0.0012 0.0039 0.0015 -0.0003 0.0000 0.0000 -0.0034 0.3901 0.0000 0.0000 -0.0037 0.1508 0.0000 0.0000 -0.0102 0.4271 0.0000 -0.0867 0.0000 -0.1448 0.0000 0.1493 0.0000 -0.3019 0.0000 0.7076 126. (0.00095) RY ( 3)Br 12 s( 1.08%)p48.90( 52.62%)d43.03( 46.31%) 0.0000 0.0000 0.0000 -0.0019 0.1034 -0.0048 -0.0011 0.0062 0.0000 0.0000 -0.0095 0.0601 0.0000 0.0000 0.0280 -0.7185 0.0000 0.0000 -0.0012 0.0737 0.0000 0.5133 0.0000 -0.0214 0.0000 -0.3726 0.0000 -0.2133 0.0000 0.1215 127. (0.00030) RY ( 4)Br 12 s( 28.72%)p 0.37( 10.49%)d 2.12( 60.79%) 0.0000 0.0000 0.0000 -0.0034 0.5271 -0.0924 0.0279 0.0102 0.0000 0.0000 -0.0138 -0.2889 0.0000 0.0000 -0.0075 0.1427 0.0000 0.0000 -0.0001 0.0289 0.0000 -0.0403 0.0000 0.0627 0.0000 0.1208 0.0000 -0.7344 0.0000 -0.2200 128. (0.00026) RY ( 5)Br 12 s( 0.45%)p 1.78( 0.80%)d99.99( 98.75%) 0.0000 0.0000 0.0000 -0.0001 0.0599 -0.0287 0.0088 -0.0012 0.0000 0.0000 -0.0008 -0.0498 0.0000 0.0000 -0.0011 -0.0365 0.0000 0.0000 0.0003 0.0646 0.0000 -0.6420 0.0000 0.0827 0.0000 -0.7491 0.0000 -0.0414 0.0000 0.0749 129. (0.00009) RY ( 6)Br 12 s( 2.26%)p 9.57( 21.61%)d33.73( 76.13%) 130. (0.00007) RY ( 7)Br 12 s( 32.45%)p 1.54( 50.08%)d 0.54( 17.47%) 131. (0.00002) RY ( 8)Br 12 s( 93.89%)p 0.06( 5.21%)d 0.01( 0.90%) 132. (0.00001) RY ( 9)Br 12 s( 5.60%)p 8.16( 45.73%)d 8.69( 48.67%) 133. (0.00001) RY (10)Br 12 s( 15.02%)p 3.21( 48.26%)d 2.44( 36.72%) 134. (0.00000) RY (11)Br 12 s( 97.86%)p 0.01( 1.09%)d 0.01( 1.05%) 135. (0.00000) RY (12)Br 12 s( 99.76%)p 0.00( 0.15%)d 0.00( 0.09%) 136. (0.00099) RY ( 1) H 13 s(100.00%) -0.0035 1.0000 137. (0.00138) RY ( 1) H 14 s(100.00%) -0.0033 1.0000 138. (0.00089) RY ( 1) H 15 s(100.00%) -0.0018 1.0000 139. (0.00140) RY ( 1) H 16 s(100.00%) -0.0027 1.0000 140. (0.00087) RY ( 1) H 17 s(100.00%) -0.0015 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 =============================================================================== 22. LP ( 2)Br 12 -- -- 39.7 10.2 -- -- -- -- 23. BD ( 1) C 1- C 2 39.1 317.5 -- -- -- 142.0 137.8 1.1 24. BD ( 1) C 1- C 6 75.9 110.4 -- -- -- 105.3 290.7 1.2 27. BD ( 1) C 2- C 3 65.0 40.6 66.9 39.1 2.4 116.8 222.1 2.2 30. BD ( 1) C 3- C 4 96.9 92.0 91.5 96.3 6.9 77.7 267.6 6.9 31. BD ( 1) C 3-Br 12 129.6 22.1 131.5 359.8 17.1 56.8 230.4 23.5 33. BD ( 1) C 4- C 5 121.6 148.6 124.0 148.2 2.4 60.0 328.4 1.5 35. BD ( 1) C 4-Br 12 123.5 331.8 132.2 351.4 17.7 67.7 128.2 23.6 38. BD ( 1) C 5- H 10 52.9 117.8 52.2 118.9 1.1 -- -- -- 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 21. LP ( 1)Br 12 49. BD*( 1) C 3-Br 12 0.89 0.69 0.022 21. LP ( 1)Br 12 53. BD*( 1) C 4-Br 12 1.08 0.68 0.024 22. LP ( 2)Br 12 45. BD*( 1) C 2- C 3 0.89 0.71 0.022 22. LP ( 2)Br 12 51. BD*( 1) C 4- C 5 0.81 0.70 0.021 23. BD ( 1) C 1- C 2 46. BD*( 1) C 2- H 14 0.55 0.95 0.020 23. BD ( 1) C 1- C 2 47. BD*( 1) C 2- H 15 0.64 0.98 0.022 23. BD ( 1) C 1- C 2 50. BD*( 1) C 3- H 13 2.20 0.98 0.041 23. BD ( 1) C 1- C 2 57. BD*( 1) C 6- H 7 1.43 1.02 0.034 23. BD ( 1) C 1- C 2 81. RY ( 3) C 3 0.66 1.41 0.027 23. BD ( 1) C 1- C 2 109. RY ( 1) C 6 1.02 1.59 0.036 24. BD ( 1) C 1- C 6 44. BD*( 1) C 1- H 17 0.57 1.00 0.021 24. BD ( 1) C 1- C 6 47. BD*( 1) C 2- H 15 1.81 0.97 0.037 24. BD ( 1) C 1- C 6 56. BD*( 1) C 5- H 10 1.31 0.95 0.032 24. BD ( 1) C 1- C 6 57. BD*( 1) C 6- H 7 0.58 1.00 0.021 24. BD ( 1) C 1- C 6 69. RY ( 1) C 2 0.58 1.41 0.025 24. BD ( 1) C 1- C 6 70. RY ( 2) C 2 0.56 1.39 0.025 24. BD ( 1) C 1- C 6 99. RY ( 1) C 5 0.54 1.38 0.024 25. BD ( 1) C 1- H 16 46. BD*( 1) C 2- H 14 2.69 0.88 0.043 25. BD ( 1) C 1- H 16 58. BD*( 1) C 6- H 8 2.29 0.93 0.041 26. BD ( 1) C 1- H 17 45. BD*( 1) C 2- C 3 3.75 0.83 0.050 26. BD ( 1) C 1- H 17 54. BD*( 1) C 5- C 6 3.36 0.82 0.047 26. BD ( 1) C 1- H 17 71. RY ( 3) C 2 0.65 1.54 0.028 27. BD ( 1) C 2- C 3 44. BD*( 1) C 1- H 17 1.01 1.09 0.030 27. BD ( 1) C 2- C 3 47. BD*( 1) C 2- H 15 0.54 1.06 0.021 27. BD ( 1) C 2- C 3 50. BD*( 1) C 3- H 13 0.58 1.06 0.022 27. BD ( 1) C 2- C 3 52. BD*( 1) C 4- H 11 1.45 1.06 0.035 27. BD ( 1) C 2- C 3 59. RY ( 1) C 1 0.92 1.65 0.035 27. BD ( 1) C 2- C 3 89. RY ( 1) C 4 0.51 1.45 0.024 27. BD ( 1) C 2- C 3 90. RY ( 2) C 4 0.79 1.55 0.031 28. BD ( 1) C 2- H 14 43. BD*( 1) C 1- H 16 2.34 0.94 0.042 28. BD ( 1) C 2- H 14 49. BD*( 1) C 3-Br 12 12.14 0.40 0.062 29. BD ( 1) C 2- H 15 42. BD*( 1) C 1- C 6 2.47 0.87 0.041 29. BD ( 1) C 2- H 15 48. BD*( 1) C 3- C 4 3.55 0.85 0.049 29. BD ( 1) C 2- H 15 49. BD*( 1) C 3-Br 12 1.94 0.40 0.025 29. BD ( 1) C 2- H 15 60. RY ( 2) C 1 0.68 1.39 0.027 30. BD ( 1) C 3- C 4 45. BD*( 1) C 2- C 3 0.52 1.04 0.021 30. BD ( 1) C 3- C 4 47. BD*( 1) C 2- H 15 1.01 1.12 0.030 30. BD ( 1) C 3- C 4 55. BD*( 1) C 5- H 9 0.68 1.11 0.025 30. BD ( 1) C 3- C 4 69. RY ( 1) C 2 1.54 1.56 0.044 30. BD ( 1) C 3- C 4 99. RY ( 1) C 5 0.85 1.54 0.032 30. BD ( 1) C 3- C 4 100. RY ( 2) C 5 0.52 1.56 0.025 30. BD ( 1) C 3- C 4 124. RY ( 1)Br 12 0.72 1.14 0.025 31. BD ( 1) C 3-Br 12 46. BD*( 1) C 2- H 14 2.15 0.87 0.039 31. BD ( 1) C 3-Br 12 49. BD*( 1) C 3-Br 12 0.95 0.37 0.017 31. BD ( 1) C 3-Br 12 51. BD*( 1) C 4- C 5 0.80 0.82 0.023 31. BD ( 1) C 3-Br 12 53. BD*( 1) C 4-Br 12 18.19 0.37 0.073 31. BD ( 1) C 3-Br 12 70. RY ( 2) C 2 0.90 1.33 0.031 31. BD ( 1) C 3-Br 12 89. RY ( 1) C 4 0.91 1.30 0.031 31. BD ( 1) C 3-Br 12 91. RY ( 3) C 4 0.52 1.42 0.024 32. BD ( 1) C 3- H 13 41. BD*( 1) C 1- C 2 2.09 0.94 0.039 32. BD ( 1) C 3- H 13 51. BD*( 1) C 4- C 5 2.58 0.93 0.044 32. BD ( 1) C 3- H 13 69. RY ( 1) C 2 0.53 1.46 0.025 32. BD ( 1) C 3- H 13 90. RY ( 2) C 4 0.51 1.50 0.025 33. BD ( 1) C 4- C 5 50. BD*( 1) C 3- H 13 1.50 1.06 0.035 33. BD ( 1) C 4- C 5 52. BD*( 1) C 4- H 11 0.53 1.06 0.021 33. BD ( 1) C 4- C 5 57. BD*( 1) C 6- H 7 0.77 1.09 0.026 33. BD ( 1) C 4- C 5 79. RY ( 1) C 3 1.11 1.55 0.037 33. BD ( 1) C 4- C 5 109. RY ( 1) C 6 0.66 1.66 0.030 34. BD ( 1) C 4- H 11 45. BD*( 1) C 2- C 3 2.65 0.94 0.044 34. BD ( 1) C 4- H 11 54. BD*( 1) C 5- C 6 1.70 0.93 0.035 34. BD ( 1) C 4- H 11 79. RY ( 1) C 3 0.71 1.51 0.029 34. BD ( 1) C 4- H 11 99. RY ( 1) C 5 0.60 1.44 0.026 35. BD ( 1) C 4-Br 12 45. BD*( 1) C 2- C 3 0.60 0.82 0.020 35. BD ( 1) C 4-Br 12 49. BD*( 1) C 3-Br 12 18.70 0.37 0.074 35. BD ( 1) C 4-Br 12 50. BD*( 1) C 3- H 13 0.58 0.90 0.020 35. BD ( 1) C 4-Br 12 53. BD*( 1) C 4-Br 12 0.91 0.36 0.016 35. BD ( 1) C 4-Br 12 56. BD*( 1) C 5- H 10 1.10 0.89 0.028 35. BD ( 1) C 4-Br 12 80. RY ( 2) C 3 0.88 1.35 0.031 35. BD ( 1) C 4-Br 12 81. RY ( 3) C 3 0.62 1.33 0.026 35. BD ( 1) C 4-Br 12 99. RY ( 1) C 5 0.70 1.32 0.027 35. BD ( 1) C 4-Br 12 124. RY ( 1)Br 12 0.52 0.92 0.019 36. BD ( 1) C 5- C 6 44. BD*( 1) C 1- H 17 1.35 1.01 0.033 36. BD ( 1) C 5- C 6 52. BD*( 1) C 4- H 11 1.75 0.97 0.037 36. BD ( 1) C 5- C 6 53. BD*( 1) C 4-Br 12 0.61 0.44 0.015 36. BD ( 1) C 5- C 6 55. BD*( 1) C 5- H 9 0.62 0.97 0.022 36. BD ( 1) C 5- C 6 56. BD*( 1) C 5- H 10 0.51 0.97 0.020 36. BD ( 1) C 5- C 6 59. RY ( 1) C 1 0.79 1.57 0.031 37. BD ( 1) C 5- H 9 48. BD*( 1) C 3- C 4 1.95 0.85 0.036 37. BD ( 1) C 5- H 9 53. BD*( 1) C 4-Br 12 4.50 0.40 0.038 37. BD ( 1) C 5- H 9 58. BD*( 1) C 6- H 8 1.55 0.95 0.034 37. BD ( 1) C 5- H 9 89. RY ( 1) C 4 0.64 1.33 0.026 37. BD ( 1) C 5- H 9 109. RY ( 1) C 6 0.77 1.54 0.031 38. BD ( 1) C 5- H 10 42. BD*( 1) C 1- C 6 2.37 0.87 0.040 38. BD ( 1) C 5- H 10 48. BD*( 1) C 3- C 4 1.54 0.84 0.032 38. BD ( 1) C 5- H 10 53. BD*( 1) C 4-Br 12 7.14 0.40 0.047 38. BD ( 1) C 5- H 10 110. RY ( 2) C 6 0.54 1.40 0.025 39. BD ( 1) C 6- H 7 41. BD*( 1) C 1- C 2 3.09 0.83 0.045 39. BD ( 1) C 6- H 7 51. BD*( 1) C 4- C 5 3.25 0.82 0.046 40. BD ( 1) C 6- H 8 43. BD*( 1) C 1- H 16 2.67 0.92 0.044 40. BD ( 1) C 6- H 8 55. BD*( 1) C 5- H 9 2.16 0.90 0.039 40. BD ( 1) C 6- H 8 99. RY ( 1) C 5 0.52 1.33 0.023 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C6H10Br) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.34884 2. CR ( 1) C 2 1.99999 -10.37946 3. CR ( 1) C 3 1.99999 -10.47404 4. CR ( 1) C 4 1.99999 -10.47586 5. CR ( 1) C 5 1.99999 -10.37938 6. CR ( 1) C 6 1.99999 -10.34853 7. CR ( 1)Br 12 2.00000 -50.78990 8. CR ( 2)Br 12 2.00000 -475.29121 9. CR ( 3)Br 12 1.99986 -27.93690 10. CR ( 4)Br 12 2.00000 -23.17853 11. CR ( 5)Br 12 1.99998 -40.20549 12. CR ( 6)Br 12 2.00000 -23.17436 13. CR ( 7)Br 12 1.99999 -40.20371 14. CR ( 8)Br 12 2.00000 -23.17603 15. CR ( 9)Br 12 1.99999 -40.20444 16. CR (10)Br 12 2.00000 -2.87697 17. CR (11)Br 12 1.99999 -2.87860 18. CR (12)Br 12 2.00000 -2.87471 19. CR (13)Br 12 2.00000 -2.87699 20. CR (14)Br 12 2.00000 -2.87648 21. LP ( 1)Br 12 1.99706 -0.92993 53(g),49(g) 22. LP ( 2)Br 12 1.98455 -0.49953 45(v),51(v) 23. BD ( 1) C 1- C 2 1.98332 -0.68758 50(v),57(v),109(v),81(v) 47(g),46(g) 24. BD ( 1) C 1- C 6 1.98554 -0.67124 47(v),56(v),57(g),69(v) 44(g),70(v),99(v) 25. BD ( 1) C 1- H 16 1.98001 -0.62003 46(v),58(v) 26. BD ( 1) C 1- H 17 1.97740 -0.61487 45(v),54(v),71(v) 27. BD ( 1) C 2- C 3 1.98643 -0.76771 52(v),44(v),59(v),90(v) 50(g),47(g),89(v) 28. BD ( 1) C 2- H 14 1.92880 -0.64072 49(v),43(v) 29. BD ( 1) C 2- H 15 1.96793 -0.64519 48(v),42(v),49(v),60(v) 30. BD ( 1) C 3- C 4 1.98719 -0.82579 69(v),47(v),99(v),124(v) 55(v),100(v),45(g) 31. BD ( 1) C 3-Br 12 1.91815 -0.61498 53(g),46(v),49(g),89(v) 70(v),51(v),91(v) 32. BD ( 1) C 3- H 13 1.98336 -0.72386 51(v),41(v),69(v),90(v) 33. BD ( 1) C 4- C 5 1.98721 -0.76494 50(v),79(v),57(v),109(v) 52(g) 34. BD ( 1) C 4- H 11 1.98419 -0.72422 45(v),54(v),79(v),99(v) 35. BD ( 1) C 4-Br 12 1.91901 -0.61007 49(g),56(v),53(g),80(v) 99(v),81(v),45(v),50(v) 124(g) 36. BD ( 1) C 5- C 6 1.98360 -0.68362 52(v),44(v),59(v),55(g) 53(v),56(g) 37. BD ( 1) C 5- H 9 1.95767 -0.64486 53(v),48(v),58(v),109(v) 89(v) 38. BD ( 1) C 5- H 10 1.94996 -0.64145 53(v),42(v),48(v),110(v) 39. BD ( 1) C 6- H 7 1.97909 -0.61438 51(v),41(v) 40. BD ( 1) C 6- H 8 1.98188 -0.61596 43(v),55(v),99(v) ------ non-Lewis ---------------------------------- 41. BD*( 1) C 1- C 2 0.01322 0.21190 42. BD*( 1) C 1- C 6 0.01142 0.22483 43. BD*( 1) C 1- H 16 0.01420 0.30177 44. BD*( 1) C 1- H 17 0.00909 0.32670 45. BD*( 1) C 2- C 3 0.02031 0.21118 46. BD*( 1) C 2- H 14 0.01450 0.25981 47. BD*( 1) C 2- H 15 0.01032 0.29633 48. BD*( 1) C 3- C 4 0.01845 0.20327 49. BD*( 1) C 3-Br 12 0.15349 -0.24209 50. BD*( 1) C 3- H 13 0.01420 0.29091 51. BD*( 1) C 4- C 5 0.01920 0.20196 52. BD*( 1) C 4- H 11 0.01318 0.29083 53. BD*( 1) C 4-Br 12 0.14178 -0.24517 54. BD*( 1) C 5- C 6 0.01292 0.20472 55. BD*( 1) C 5- H 9 0.01105 0.28546 56. BD*( 1) C 5- H 10 0.00953 0.28199 57. BD*( 1) C 6- H 7 0.00803 0.32796 58. BD*( 1) C 6- H 8 0.01159 0.30654 59. RY ( 1) C 1 0.00380 0.88328 60. RY ( 2) C 1 0.00156 0.74888 61. RY ( 3) C 1 0.00092 0.66427 62. RY ( 4) C 1 0.00035 1.64695 63. RY ( 5) C 1 0.00015 1.77956 64. RY ( 6) C 1 0.00009 1.91825 65. RY ( 7) C 1 0.00005 2.19039 66. RY ( 8) C 1 0.00001 1.83308 67. RY ( 9) C 1 0.00001 1.84711 68. RY (10) C 1 0.00000 3.20996 69. RY ( 1) C 2 0.00382 0.73506 70. RY ( 2) C 2 0.00272 0.71794 71. RY ( 3) C 2 0.00083 0.92397 72. RY ( 4) C 2 0.00048 1.26920 73. RY ( 5) C 2 0.00017 1.71419 74. RY ( 6) C 2 0.00015 1.96110 75. RY ( 7) C 2 0.00006 2.14413 76. RY ( 8) C 2 0.00001 2.34448 77. RY ( 9) C 2 0.00000 2.11905 78. RY (10) C 2 0.00000 2.58262 79. RY ( 1) C 3 0.00424 0.78387 80. RY ( 2) C 3 0.00403 0.74273 81. RY ( 3) C 3 0.00213 0.71833 82. RY ( 4) C 3 0.00100 1.48249 83. RY ( 5) C 3 0.00052 1.41840 84. RY ( 6) C 3 0.00034 1.89255 85. RY ( 7) C 3 0.00023 1.81888 86. RY ( 8) C 3 0.00004 1.72146 87. RY ( 9) C 3 0.00002 1.77150 88. RY (10) C 3 0.00000 3.50976 89. RY ( 1) C 4 0.00432 0.68144 90. RY ( 2) C 4 0.00396 0.77746 91. RY ( 3) C 4 0.00194 0.80727 92. RY ( 4) C 4 0.00102 1.27577 93. RY ( 5) C 4 0.00049 1.41849 94. RY ( 6) C 4 0.00035 1.87445 95. RY ( 7) C 4 0.00027 1.77437 96. RY ( 8) C 4 0.00002 1.92026 97. RY ( 9) C 4 0.00002 1.93915 98. RY (10) C 4 0.00000 3.36035 99. RY ( 1) C 5 0.00459 0.71176 100. RY ( 2) C 5 0.00209 0.72927 101. RY ( 3) C 5 0.00089 0.72151 102. RY ( 4) C 5 0.00037 1.48811 103. RY ( 5) C 5 0.00019 1.68136 104. RY ( 6) C 5 0.00011 2.03790 105. RY ( 7) C 5 0.00005 2.17246 106. RY ( 8) C 5 0.00001 2.20249 107. RY ( 9) C 5 0.00001 1.75939 108. RY (10) C 5 0.00000 2.97790 109. RY ( 1) C 6 0.00427 0.89826 110. RY ( 2) C 6 0.00155 0.75935 111. RY ( 3) C 6 0.00084 0.64883 112. RY ( 4) C 6 0.00033 1.62140 113. RY ( 5) C 6 0.00017 1.71004 114. RY ( 6) C 6 0.00009 1.96081 115. RY ( 7) C 6 0.00002 2.25756 116. RY ( 8) C 6 0.00002 1.89088 117. RY ( 9) C 6 0.00000 1.99209 118. RY (10) C 6 0.00000 3.03206 119. RY ( 1) H 7 0.00078 0.50429 120. RY ( 1) H 8 0.00133 0.52088 121. RY ( 1) H 9 0.00109 0.49283 122. RY ( 1) H 10 0.00090 0.49317 123. RY ( 1) H 11 0.00096 0.37714 124. RY ( 1)Br 12 0.00234 0.31391 125. RY ( 2)Br 12 0.00106 0.33672 126. RY ( 3)Br 12 0.00095 0.43514 127. RY ( 4)Br 12 0.00030 0.73391 128. RY ( 5)Br 12 0.00026 0.42878 129. RY ( 6)Br 12 0.00009 1.51339 130. RY ( 7)Br 12 0.00007 0.39523 131. RY ( 8)Br 12 0.00002 5.14674 132. RY ( 9)Br 12 0.00001 0.70802 133. RY (10)Br 12 0.00001 1.19159 134. RY (11)Br 12 0.00000 40.03030 135. RY (12)Br 12 0.00000 36.41548 136. RY ( 1) H 13 0.00099 0.37586 137. RY ( 1) H 14 0.00138 0.51190 138. RY ( 1) H 15 0.00089 0.48253 139. RY ( 1) H 16 0.00140 0.53323 140. RY ( 1) H 17 0.00087 0.50655 ------------------------------- Total Lewis 79.42212 ( 99.2776%) Valence non-Lewis 0.50649 ( 0.6331%) Rydberg non-Lewis 0.07140 ( 0.0892%) ------------------------------- Total unit 1 80.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE LONE 12 2 END BOND S 1 2 S 1 6 S 1 16 S 1 17 S 2 3 S 2 14 S 2 15 S 3 4 S 3 12 S 3 13 S 4 5 S 4 11 S 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2782859 words of 99928731 available 189 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 191 bonding pattern(s); 3 were retained Delocalization list threshold set to 2.32 kcal/mol for reference 1 Delocalization list threshold set to 2.20 kcal/mol for reference 2 Delocalization list threshold set to 1.00 kcal/mol for reference 3 Reference 1: rho*=1.18355, f(w)=0.92158 converged after 66 iterations Reference 2: rho*=1.17963, f(w)=0.90232 converged after 53 iterations Reference 3: rho*=0.57788, f(w)=0.91632 converged after 68 iterations Multi-ref( 3): D(W)=0.03596, F(W)=0.04751 converged after 203 iterations 2 reference structures have low weight (<35.0% of 53.0%); discarded fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 3 1.00000 0.57788 0.02302 0.91632 0.93304 0.93304 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 2. C 1 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 3. C 0 1 0 1 0 0 0 0 0 0 0 1 1 0 0 0 0 4. C 0 0 1 0 1 0 0 0 0 0 1 1 0 0 0 0 0 5. C 0 0 0 1 0 1 0 0 1 1 0 0 0 0 0 0 0 6. C 1 0 0 0 1 0 1 1 0 0 0 0 0 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 8. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 9. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 11. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 12. Br 0 0 1 1 0 0 0 0 0 0 0 2 0 0 0 0 0 13. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 73.34 2 (2) 7.67 C 3- C 4, ( C 3-Br 12), ( C 4-Br 12), Br 12 3 2.96 C 2- C 3, ( C 2- H 14), ( C 3-Br 12), Br 12 4 1.80 C 4- C 5, ( C 4-Br 12), ( C 5- H 10), Br 12 5 1.58 C 4- C 5, ( C 4-Br 12), ( C 5- H 9), Br 12 6 0.92 C 2- C 3, ( C 2- H 15), ( C 3-Br 12), Br 12 7 0.65 C 1- C 2, ( C 1- H 17), ( C 2- C 3), C 3 8 0.62 C 5- C 6, ( C 5- H 9), ( C 6- H 8), H 9 9 0.56 C 3- C 4, ( C 3- H 13), ( C 4- C 5), H 13 10 0.55 C 3- C 4, ( C 3- H 13), ( C 4- C 5), C 5 11 0.55 C 1- C 2, ( C 1- H 16), ( C 2- H 14), H 16 12 0.52 C 2- C 3, ( C 2- H 15), ( C 3- C 4), H 15 13 0.51 ( C 1- C 2), C 1- C 6, ( C 6- H 7), C 2 14 0.51 C 1- C 2, ( C 1- H 16), ( C 2- H 14), H 14 15 0.51 ( C 1- C 2), C 1- C 6, ( C 6- H 7), H 7 16 0.51 ( C 1- C 6), C 5- C 6, ( C 5- H 10), H 10 17 0.47 ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 4 18 0.44 C 1- C 6, ( C 1- H 16), ( C 6- H 8), H 8 19 0.43 ( C 2- C 3), C 3- C 4, ( C 4- H 11), C 2 20 0.42 C 4- C 5, ( C 4- H 11), ( C 5- C 6), H 11 21 0.42 C 1- C 6, ( C 1- H 17), ( C 5- C 6), C 5 22 0.33 ( C 3- C 4), C 4- C 5, ( C 5- H 10), C 3 23 0.33 ( C 2- C 3), C 3- C 4, ( C 4- H 11), H 11 24 0.33 ( C 1- C 6), C 5- C 6, ( C 5- H 10), C 1 25 0.32 ( C 3- C 4), C 4- C 5, ( C 5- H 9), C 3 26 0.31 C 2- C 3, ( C 2- H 15), ( C 3- C 4), C 4 27 0.30 C 1- C 2, ( C 1- C 6), ( C 2- H 15), C 6 28 0.30 C 1- C 6, ( C 1- H 17), ( C 5- C 6), H 17 29 0.30 C 4- C 5, ( C 4- H 11), ( C 5- C 6), C 6 30 0.25 C 2- C 3, ( C 2- H 14), ( C 3-Br 12), H 14 31 0.24 C 1- C 2, ( C 1- H 17), ( C 2- C 3), H 17 32 0.23 C 1- C 6, ( C 1- H 16), ( C 6- H 8), H 16 33 0.22 ( C 1- C 2), C 2- C 3, ( C 3- H 13), H 13 34 0.22 ( C 1- C 2), C 2- C 3, ( C 3- H 13), C 1 35 0.18 C 5- C 6, ( C 5- H 9), ( C 6- H 8), H 8 36 0.11 C 1- C 2, ( C 1- C 6), ( C 2- H 15), H 15 37 0.08 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0055 1.0089 0.0000 0.0000 0.0000 1.0116 0.0000 0.0000 0.0000 c --- 0.9420 0.0000 0.0000 0.0000 0.9871 0.0000 0.0000 0.0000 i --- 0.0669 0.0000 0.0000 0.0000 0.0245 0.0000 0.0000 0.0000 2. C t 1.0089 0.0095 1.0376 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9420 --- 0.9228 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0669 --- 0.1148 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.0376 0.0130 1.0807 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9228 --- 0.9890 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.1148 --- 0.0916 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.0807 0.0078 1.0324 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.9890 --- 0.9192 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0916 --- 0.1132 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.0324 0.0097 1.0066 0.0000 0.0000 0.9731 c 0.0000 0.0000 0.0000 0.9192 --- 0.9406 0.0000 0.0000 0.6868 i 0.0000 0.0000 0.0000 0.1132 --- 0.0661 0.0000 0.0000 0.2863 6. C t 1.0116 0.0000 0.0000 0.0000 1.0066 0.0060 0.9851 0.9854 0.0000 c 0.9871 0.0000 0.0000 0.0000 0.9406 --- 0.7093 0.7321 0.0000 i 0.0245 0.0000 0.0000 0.0000 0.0661 --- 0.2758 0.2533 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9851 0.0051 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7093 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2758 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9854 0.0000 0.0062 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7321 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2533 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.9731 0.0000 0.0000 0.0000 0.0062 c 0.0000 0.0000 0.0000 0.0000 0.6868 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.2863 0.0000 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.9695 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.6860 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2835 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.9851 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.6724 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.3127 0.0000 0.0000 0.0000 0.0000 0.0000 12. Br t 0.0000 0.0000 0.8819 0.8888 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.5827 0.5824 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2992 0.3064 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.9844 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.6693 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.3151 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.9573 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.6834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2739 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.9784 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.6887 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2897 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.9828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7306 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2521 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.9839 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2780 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9828 0.9839 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7306 0.7059 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2521 0.2780 2. C t 0.0000 0.0000 0.0000 0.0000 0.9573 0.9784 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.6834 0.6887 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2739 0.2897 0.0000 0.0000 3. C t 0.0000 0.0000 0.8819 0.9844 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.5827 0.6693 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2992 0.3151 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.9851 0.8888 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.6724 0.5824 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.3127 0.3064 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.9695 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6860 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2835 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. Br t 0.0000 0.0000 2.1493 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0079 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0076 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0063 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0078 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0054 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9872 3.3656 0.6216 2. C 3.9821 3.2369 0.7452 3. C 3.9846 3.1638 0.8208 4. C 3.9870 3.1630 0.8240 5. C 3.9816 3.2325 0.7491 6. C 3.9887 3.3690 0.6197 7. H 0.9851 0.7093 0.2758 8. H 0.9854 0.7321 0.2533 9. H 0.9731 0.6868 0.2863 10. H 0.9695 0.6860 0.2835 11. H 0.9851 0.6724 0.3127 12. Br 1.7707 1.1652 0.6055 13. H 0.9844 0.6693 0.3151 14. H 0.9573 0.6834 0.2739 15. H 0.9784 0.6887 0.2897 16. H 0.9828 0.7306 0.2521 17. H 0.9839 0.7059 0.2780 $NRTSTR STR ! Wgt = 73.34% LONE 12 2 END BOND S 1 2 S 1 6 S 1 16 S 1 17 S 2 3 S 2 14 S 2 15 S 3 4 S 3 12 S 3 13 S 4 5 S 4 11 S 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 END END $END Maximum scratch memory used by NBO was 3241514 words (24.73 MB) Maximum scratch memory used by G09NBO was 110146 words (0.84 MB) Read Unf file /scratch/webmo-13362/379092/Gau-10264.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C6H10Br(+1) cyclohexene bromonium NAtoms= 17 NBasis= 140 NBsUse= 140 ICharg= 1 Multip= 1 NE= 80 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 17 LenBuf= 4000 N= 17 0 0 0 0 Recovered energy= -2806.07743642 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\C6H10Br1(1+)\BESSELMAN\21-May- 2019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connecti vity\\C6H10Br(+1) cyclohexene bromonium\\1,1\C\C,1,1.534189522\C,2,1.4 95983623,1,113.3608535\C,3,1.465271555,2,120.6931038,1,21.42074574,0\C ,4,1.506025665,3,121.9578247,2,1.46556246,0\C,1,1.535585826,2,110.8009 79,3,-50.29048082,0\H,6,1.09322974,1,110.4002021,2,-179.7797715,0\H,6, 1.09684562,1,108.9373494,2,-63.28619807,0\H,5,1.096427801,6,111.885780 7,1,89.25074684,0\H,5,1.099083347,6,110.8872924,1,-154.3249962,0\H,4,1 .088105806,3,117.0415189,2,161.2496881,0\Br,3,2.116917363,2,113.078616 5,1,-58.46328491,0\H,3,1.088681344,2,118.4546971,1,-179.7343805,0\H,2, 1.10507603,1,110.3371812,6,65.66309583,0\H,2,1.095129466,1,113.1214271 ,6,-176.4209135,0\H,1,1.097070591,2,109.6168563,3,72.38365701,0\H,1,1. 09349716,2,108.8588794,3,-171.4048168,0\\Version=EM64L-G09RevD.01\Stat e=1-A\HF=-2806.0774364\RMSD=5.985e-09\Dipole=-0.10622,1.0085878,0.3900 196\Quadrupole=0.4074682,0.1837189,-0.5911871,-0.6053021,-0.1728266,-1 .0348828\PG=C01 [X(C6H10Br1)]\\@ HAPPINESS IS NOT HAVING WHAT YOU WANT -- HAPPINESS IS WANTING WHAT YOU HAVE! -- FROM MRS. SEVERN'S DESK Job cpu time: 0 days 0 hours 2 minutes 32.8 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 06:56:54 2019.