Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/352200/Gau-26450.inp" -scrdir="/scratch/webmo-13362/352200/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 26451. 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 26-Mar-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; ----------- C5H10Br(1+) ----------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 Br 1 B2 2 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 H 7 B7 6 A6 1 D5 0 H 7 B8 6 A7 1 D6 0 H 7 B9 6 A8 1 D7 0 H 6 B10 1 A9 2 D8 0 H 6 B11 1 A10 2 D9 0 C 1 B12 2 A11 3 D10 0 H 13 B13 1 A12 2 D11 0 H 13 B14 1 A13 2 D12 0 H 13 B15 1 A14 2 D13 0 Variables: B1 1.46741 B2 2.32312 B3 1.0862 B4 1.08754 B5 1.49335 B6 1.52964 B7 1.09456 B8 1.09418 B9 1.09269 B10 1.09697 B11 1.10791 B12 1.49082 B13 1.09185 B14 1.10304 B15 1.09294 A1 58.92815 A2 118.41471 A3 117.92237 A4 121.66764 A5 119.27192 A6 112.52983 A7 111.35726 A8 108.96039 A9 108.32911 A10 102.47086 A11 118.80172 A12 113.15002 A13 106.31452 A14 112.13492 D1 106.41638 D2 -106.62431 D3 -96.02792 D4 15.28884 D5 -61.59607 D6 61.12725 D7 179.74815 D8 144.34901 D9 -106.18392 D10 94.77771 D11 -23.62222 D12 94.26868 D13 -149.12438 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 1.467413 3 35 0 1.989797 0.000000 1.198989 4 1 0 -0.269995 0.916395 1.984282 5 1 0 -0.274919 -0.920770 1.976683 6 6 0 -0.133472 1.263978 -0.783998 7 6 0 0.078616 2.605945 -0.081196 8 1 0 -0.642606 2.776088 0.724383 9 1 0 1.091523 2.687610 0.324485 10 1 0 -0.053932 3.411775 -0.807172 11 1 0 0.485918 1.177928 -1.685275 12 1 0 -1.171389 1.199961 -1.166219 13 6 0 -0.108810 -1.301857 -0.718249 14 1 0 0.223832 -2.151808 -0.119032 15 1 0 -1.180287 -1.446678 -0.936581 16 1 0 0.413729 -1.287567 -1.678073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467413 0.000000 3 Br 2.323116 2.007821 0.000000 4 H 2.202283 1.086200 2.561859 0.000000 5 H 2.197879 1.087545 2.565456 1.837188 0.000000 6 C 1.493354 2.585403 3.168304 2.793353 3.523420 7 C 2.608395 3.032379 3.475981 2.691154 4.098484 8 H 2.940125 2.944775 3.855056 2.276980 3.920485 9 H 2.918897 3.117845 2.965620 2.783138 4.197300 10 H 3.506372 4.100836 4.454404 3.750442 5.154574 11 H 2.112767 3.400452 3.459501 3.755722 4.288746 12 H 2.042578 3.122191 4.126404 3.289160 3.896022 13 C 1.490823 2.546329 3.126465 3.500042 2.726807 14 H 2.166690 2.682757 3.079950 3.752555 2.481175 15 H 2.088812 3.043870 4.086927 3.865771 3.095703 16 H 2.155210 3.423899 3.524104 4.328715 3.737113 6 7 8 9 10 6 C 0.000000 7 C 1.529637 0.000000 8 H 2.195656 1.094562 0.000000 9 H 2.180843 1.094179 1.781839 0.000000 10 H 2.149394 1.092690 1.759630 1.765539 0.000000 11 H 1.096973 2.185909 3.103890 2.585544 2.460198 12 H 1.107909 2.171768 2.517571 3.091289 2.503946 13 C 2.566796 3.963822 4.358413 4.294641 4.714790 14 H 3.498205 4.760120 5.074073 4.936554 5.612855 15 H 2.909769 4.329004 4.569426 4.883006 4.988986 16 H 2.758474 4.221582 4.837451 4.502408 4.802186 11 12 13 14 15 11 H 0.000000 12 H 1.736828 0.000000 13 C 2.727302 2.754786 0.000000 14 H 3.689031 3.778571 1.091846 0.000000 15 H 3.197708 2.656598 1.103043 1.771198 0.000000 16 H 2.466562 2.993725 1.092938 1.792646 1.765223 16 16 H 0.000000 Stoichiometry C5H10Br(1+) Framework group C1[X(C5H10Br)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.780132 0.728618 0.179984 2 6 0 -0.046991 0.266381 1.300478 3 35 0 -1.258471 -0.322710 -0.188358 4 1 0 0.269739 -0.617554 1.846529 5 1 0 -0.570932 1.015440 1.889672 6 6 0 1.897106 -0.099947 -0.364033 7 6 0 1.975375 -1.582996 0.002339 8 1 0 2.093819 -1.743444 1.078580 9 1 0 1.090694 -2.126115 -0.343479 10 1 0 2.847457 -2.023932 -0.486557 11 1 0 1.941176 0.050559 -1.449738 12 1 0 2.793841 0.428600 0.015396 13 6 0 0.658359 2.146004 -0.265820 14 1 0 -0.299690 2.598248 -0.001723 15 1 0 1.448388 2.705933 0.262419 16 1 0 0.848094 2.258774 -1.336239 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9553396 1.7330763 1.3088279 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 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 **** 4 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 **** 5 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 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 14 0 S 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 **** There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 263 primitive gaussians, 125 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 434.2713158216 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 125 RedAO= T EigKep= 7.37D-04 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 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. Keep R1 ints in memory in canonical form, NReq=32149223. 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. CoulSu: requested number of processors reduced to: 2 ShMem 1 Linda. Integral accuracy reduced to 1.0D-05 until final iterations. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. SCF Done: E(RB3LYP) = -2767.97104120 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 2.0064 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.13437 -62.09604 -56.61649 -56.61282 -56.61170 Alpha occ. eigenvalues -- -10.49589 -10.45940 -10.39010 -10.38359 -10.34336 Alpha occ. eigenvalues -- -8.80664 -6.76133 -6.74874 -6.74480 -2.87686 Alpha occ. eigenvalues -- -2.87420 -2.87103 -2.86101 -2.86081 -1.08429 Alpha occ. eigenvalues -- -0.98126 -0.93126 -0.89074 -0.82711 -0.75142 Alpha occ. eigenvalues -- -0.69221 -0.66088 -0.65063 -0.60505 -0.60203 Alpha occ. eigenvalues -- -0.59280 -0.57114 -0.54466 -0.53125 -0.52970 Alpha occ. eigenvalues -- -0.50088 -0.48722 Alpha virt. eigenvalues -- -0.28820 -0.21660 -0.08867 -0.06039 -0.05584 Alpha virt. eigenvalues -- -0.04195 -0.02918 -0.01275 -0.00835 0.00097 Alpha virt. eigenvalues -- 0.01827 0.03145 0.04550 0.05719 0.09965 Alpha virt. eigenvalues -- 0.11604 0.13881 0.20902 0.23213 0.23998 Alpha virt. eigenvalues -- 0.24370 0.28023 0.28499 0.31496 0.31977 Alpha virt. eigenvalues -- 0.32380 0.34711 0.36248 0.44232 0.44662 Alpha virt. eigenvalues -- 0.46141 0.47928 0.53513 0.55425 0.56766 Alpha virt. eigenvalues -- 0.59063 0.62034 0.62615 0.66038 0.70401 Alpha virt. eigenvalues -- 0.72405 0.73095 0.73781 0.74903 0.75568 Alpha virt. eigenvalues -- 0.78733 0.79096 0.80784 0.83982 0.84874 Alpha virt. eigenvalues -- 0.96968 1.07176 1.14929 1.18424 1.23209 Alpha virt. eigenvalues -- 1.33522 1.38031 1.44013 1.47410 1.54617 Alpha virt. eigenvalues -- 1.60938 1.64456 1.68848 1.71193 1.74016 Alpha virt. eigenvalues -- 1.78678 1.83429 1.91031 1.92583 1.97823 Alpha virt. eigenvalues -- 2.03750 2.07027 2.10087 2.13549 2.17553 Alpha virt. eigenvalues -- 2.19321 2.22995 2.33463 2.38743 2.59020 Alpha virt. eigenvalues -- 2.62708 3.90547 4.04035 4.06070 4.17729 Alpha virt. eigenvalues -- 4.36053 8.44516 73.67925 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -483.13437 -62.09604 -56.61649 -56.61282 -56.61170 1 1 C 1S 0.00000 0.00003 -0.00016 0.00023 -0.00006 2 2S 0.00021 0.00180 -0.00006 0.00066 -0.00024 3 2PX 0.00000 0.00000 0.00079 -0.00055 0.00007 4 2PY -0.00001 -0.00006 0.00046 -0.00030 -0.00012 5 2PZ 0.00001 0.00011 0.00004 0.00016 0.00002 6 3S -0.00004 -0.00044 0.00028 -0.00706 0.00200 7 3PX 0.00023 0.00193 0.00057 0.00359 -0.00090 8 3PY 0.00004 0.00031 0.00102 0.00210 0.00207 9 3PZ 0.00011 0.00090 -0.00175 -0.00367 -0.00028 10 4XX -0.00018 -0.00154 -0.00078 0.00052 -0.00019 11 4YY -0.00007 -0.00060 -0.00059 0.00049 0.00008 12 4ZZ -0.00002 -0.00019 -0.00028 0.00037 -0.00012 13 4XY -0.00009 -0.00078 -0.00012 0.00000 0.00008 14 4XZ -0.00002 -0.00015 -0.00013 0.00039 0.00002 15 4YZ -0.00001 -0.00005 -0.00007 0.00022 -0.00009 16 2 C 1S -0.00001 -0.00006 -0.00033 -0.00012 -0.00001 17 2S 0.00001 0.00008 -0.00217 -0.00086 -0.00006 18 2PX 0.00021 0.00180 -0.00016 0.00013 0.00006 19 2PY 0.00010 0.00083 0.00000 0.00009 -0.00013 20 2PZ 0.00014 0.00122 0.00031 -0.00036 -0.00001 21 3S 0.00058 0.00511 0.00360 0.00754 0.00028 22 3PX -0.00042 -0.00366 0.00148 0.00183 0.00009 23 3PY -0.00018 -0.00153 0.00030 0.00088 -0.00076 24 3PZ -0.00037 -0.00318 -0.00177 -0.00265 -0.00002 25 4XX -0.00011 -0.00099 -0.00019 -0.00008 -0.00006 26 4YY -0.00004 -0.00036 -0.00097 -0.00018 0.00003 27 4ZZ -0.00009 -0.00077 0.00057 0.00025 -0.00001 28 4XY -0.00005 -0.00040 0.00059 0.00010 0.00004 29 4XZ -0.00009 -0.00083 0.00082 0.00005 -0.00001 30 4YZ -0.00004 -0.00038 0.00035 0.00002 0.00006 31 3 Br 1S 0.99480 -0.42148 0.00020 0.00011 0.00003 32 2S 0.03208 1.16669 -0.00216 0.00014 0.00011 33 3S -0.04264 -0.27785 0.00405 -0.00099 -0.00047 34 4S -0.04289 -0.39914 0.00265 -0.00062 -0.00033 35 5S -0.02405 -0.20788 -0.00266 0.00084 0.00059 36 6S -0.02016 -0.17460 0.01661 -0.00461 -0.00266 37 7PX 0.00002 0.00070 0.71394 -0.52181 -0.41544 38 7PY 0.00001 0.00034 0.33928 -0.23976 0.88437 39 7PZ 0.00001 0.00067 0.57420 0.79054 -0.00600 40 8PX -0.00007 -0.00054 0.04506 -0.03278 -0.02605 41 8PY -0.00002 -0.00016 0.02140 -0.01505 0.05542 42 8PZ -0.00003 -0.00017 0.03614 0.04953 -0.00038 43 9PX 0.00032 0.00275 -0.01478 0.01018 0.00797 44 9PY 0.00010 0.00084 -0.00694 0.00462 -0.01664 45 9PZ 0.00012 0.00105 -0.01138 -0.01473 0.00013 46 10PX -0.00069 -0.00600 0.00799 -0.00501 -0.00412 47 10PY -0.00023 -0.00199 0.00366 -0.00214 0.00762 48 10PZ -0.00047 -0.00404 0.00556 0.00609 -0.00022 49 11XX 0.04085 0.35901 -0.00393 0.00093 0.00048 50 11YY 0.04085 0.35893 -0.00388 0.00093 0.00045 51 11ZZ 0.04085 0.35898 -0.00387 0.00096 0.00045 52 11XY 0.00000 0.00002 -0.00003 0.00000 -0.00001 53 11XZ 0.00001 0.00009 0.00001 0.00002 0.00000 54 11YZ 0.00000 0.00005 0.00000 0.00001 0.00002 55 12XX 0.01077 0.09312 -0.00519 0.00136 0.00042 56 12YY 0.01082 0.09355 -0.00555 0.00145 0.00092 57 12ZZ 0.01076 0.09299 -0.00558 0.00142 0.00075 58 12XY -0.00001 -0.00006 0.00023 0.00001 0.00019 59 12XZ -0.00009 -0.00079 0.00005 -0.00019 -0.00012 60 12YZ -0.00005 -0.00042 0.00005 -0.00009 0.00007 61 4 H 1S -0.00001 -0.00010 0.00020 -0.00009 -0.00021 62 2S 0.00026 0.00227 -0.00133 -0.00070 0.00042 63 5 H 1S -0.00002 -0.00015 0.00029 -0.00005 0.00018 64 2S 0.00023 0.00198 -0.00094 -0.00067 -0.00048 65 6 C 1S -0.00002 -0.00015 0.00016 -0.00015 -0.00006 66 2S -0.00010 -0.00085 0.00043 -0.00047 -0.00019 67 2PX 0.00006 0.00052 -0.00044 0.00036 0.00017 68 2PY 0.00003 0.00030 -0.00021 0.00020 0.00009 69 2PZ 0.00003 0.00028 -0.00003 0.00012 0.00013 70 3S 0.00015 0.00134 -0.00222 0.00231 0.00097 71 3PX -0.00044 -0.00387 0.00206 -0.00202 -0.00124 72 3PY -0.00027 -0.00233 0.00057 -0.00273 0.00007 73 3PZ -0.00032 -0.00273 0.00109 0.00006 -0.00068 74 4XX 0.00002 0.00018 0.00028 -0.00020 -0.00007 75 4YY -0.00004 -0.00034 0.00034 -0.00033 -0.00017 76 4ZZ -0.00003 -0.00025 0.00042 -0.00028 -0.00011 77 4XY 0.00000 0.00003 0.00006 0.00006 -0.00006 78 4XZ -0.00001 -0.00012 0.00005 -0.00019 -0.00011 79 4YZ 0.00000 -0.00002 0.00006 -0.00008 0.00006 80 7 C 1S 0.00001 0.00005 0.00007 0.00005 0.00001 81 2S 0.00002 0.00017 0.00010 0.00029 0.00006 82 2PX 0.00002 0.00022 -0.00036 0.00011 0.00016 83 2PY -0.00005 -0.00048 0.00030 -0.00022 -0.00026 84 2PZ -0.00003 -0.00030 0.00021 0.00000 -0.00016 85 3S -0.00052 -0.00453 0.00019 -0.00340 -0.00155 86 3PX 0.00011 0.00099 0.00069 0.00032 0.00009 87 3PY 0.00026 0.00222 -0.00074 -0.00050 0.00153 88 3PZ 0.00038 0.00325 -0.00166 0.00076 0.00124 89 4XX 0.00001 0.00007 0.00025 0.00005 -0.00004 90 4YY 0.00002 0.00016 0.00015 0.00004 0.00010 91 4ZZ -0.00001 -0.00005 0.00023 0.00001 -0.00005 92 4XY 0.00000 0.00002 -0.00012 0.00008 0.00003 93 4XZ 0.00000 0.00002 -0.00006 -0.00003 0.00005 94 4YZ 0.00000 -0.00001 0.00001 0.00003 -0.00003 95 8 H 1S 0.00000 0.00000 0.00008 0.00011 0.00002 96 2S -0.00018 -0.00159 0.00114 -0.00009 -0.00062 97 9 H 1S -0.00006 -0.00053 0.00026 -0.00003 -0.00052 98 2S 0.00072 0.00625 -0.00101 0.00113 0.00303 99 10 H 1S 0.00005 0.00044 -0.00018 0.00017 0.00021 100 2S 0.00015 0.00132 -0.00104 0.00037 0.00082 101 11 H 1S -0.00009 -0.00080 0.00026 -0.00031 -0.00018 102 2S -0.00006 -0.00051 0.00066 -0.00003 -0.00039 103 12 H 1S 0.00005 0.00047 -0.00018 0.00013 0.00009 104 2S 0.00023 0.00201 -0.00087 0.00109 0.00047 105 13 C 1S -0.00001 -0.00012 0.00017 -0.00011 0.00009 106 2S -0.00010 -0.00089 0.00057 -0.00035 0.00041 107 2PX 0.00003 0.00029 -0.00026 0.00023 -0.00013 108 2PY 0.00005 0.00041 -0.00032 0.00021 -0.00012 109 2PZ 0.00004 0.00034 -0.00003 0.00016 -0.00018 110 3S 0.00010 0.00094 -0.00316 0.00126 -0.00255 111 3PX -0.00033 -0.00287 0.00135 -0.00226 0.00053 112 3PY -0.00039 -0.00337 0.00220 -0.00086 0.00213 113 3PZ -0.00023 -0.00198 0.00037 -0.00003 0.00033 114 4XX 0.00001 0.00006 0.00026 -0.00017 0.00014 115 4YY 0.00003 0.00021 0.00021 -0.00019 -0.00004 116 4ZZ -0.00002 -0.00021 0.00047 -0.00024 0.00017 117 4XY 0.00005 0.00041 -0.00009 0.00017 -0.00001 118 4XZ -0.00003 -0.00023 0.00018 -0.00013 0.00009 119 4YZ -0.00001 -0.00007 0.00003 -0.00013 0.00011 120 14 H 1S -0.00009 -0.00077 0.00053 -0.00032 0.00045 121 2S 0.00019 0.00166 -0.00028 -0.00080 -0.00095 122 15 H 1S 0.00004 0.00034 -0.00011 0.00009 -0.00006 123 2S 0.00026 0.00223 -0.00071 0.00093 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1S 0.00030 0.00035 0.00025 -0.00010 -0.04991 64 2S 0.00017 0.00088 0.00042 -0.00037 -0.00026 65 6 C 1S -0.00004 -0.00001 0.00001 -0.00001 0.05826 66 2S -0.00010 -0.00001 -0.00005 0.00000 -0.11000 67 2PX 0.00026 0.00017 -0.00026 0.00013 0.03835 68 2PY 0.00005 0.00006 -0.00003 0.00000 -0.02413 69 2PZ -0.00002 0.00012 -0.00003 -0.00002 -0.02094 70 3S 0.00030 -0.00007 0.00157 -0.00061 -0.07147 71 3PX -0.00032 -0.00052 0.00010 0.00018 -0.00021 72 3PY -0.00008 -0.00025 0.00043 -0.00072 -0.00696 73 3PZ 0.00014 -0.00087 0.00095 0.00023 -0.00289 74 4XX -0.00022 -0.00010 0.00014 -0.00008 -0.00257 75 4YY -0.00004 -0.00004 0.00005 -0.00001 -0.00016 76 4ZZ -0.00010 -0.00003 0.00006 -0.00002 0.00081 77 4XY -0.00002 -0.00004 0.00002 0.00003 0.00345 78 4XZ -0.00003 0.00000 -0.00001 -0.00002 0.00283 79 4YZ 0.00004 0.00001 0.00002 -0.00001 -0.00224 80 7 C 1S 0.00000 0.00001 -0.00001 -0.00001 0.02006 81 2S 0.00004 0.00006 -0.00005 -0.00003 -0.03685 82 2PX 0.00010 0.00009 -0.00006 -0.00001 0.00633 83 2PY 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12 H 1S -0.00001 0.00008 -0.00012 0.00001 -0.02708 104 2S 0.00044 0.00051 -0.00045 0.00024 0.00151 105 13 C 1S -0.00004 0.00002 -0.00003 0.00000 0.05537 106 2S -0.00014 0.00005 -0.00005 0.00001 -0.10409 107 2PX 0.00015 -0.00013 0.00016 0.00002 -0.00040 108 2PY 0.00021 -0.00014 0.00022 0.00007 0.04877 109 2PZ 0.00001 -0.00013 0.00003 -0.00001 -0.01882 110 3S 0.00037 -0.00026 -0.00107 -0.00051 -0.06748 111 3PX -0.00005 0.00028 -0.00039 -0.00023 -0.00275 112 3PY -0.00040 0.00060 0.00002 0.00043 0.00256 113 3PZ 0.00005 0.00081 -0.00066 0.00023 -0.00372 114 4XX -0.00009 0.00008 -0.00010 0.00000 0.00128 115 4YY -0.00015 0.00004 -0.00010 -0.00008 -0.00537 116 4ZZ -0.00012 0.00006 -0.00010 -0.00001 0.00094 117 4XY -0.00009 0.00006 -0.00007 0.00000 0.00032 118 4XZ 0.00001 0.00001 -0.00004 0.00000 -0.00006 119 4YZ -0.00006 0.00001 0.00001 -0.00003 0.00326 120 14 H 1S -0.00011 0.00014 -0.00010 0.00008 -0.02579 121 2S 0.00014 -0.00031 0.00016 -0.00038 -0.00331 122 15 H 1S -0.00001 -0.00007 0.00008 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0.00000 0.00000 0.00000 123 2S 0.00001 0.00000 -0.00001 0.00000 0.00000 124 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00001 0.00000 0.00000 101 102 103 104 105 101 11 H 1S 0.20935 102 2S 0.08869 0.10081 103 12 H 1S -0.00028 -0.00481 0.20635 104 2S -0.00550 -0.01300 0.09022 0.10720 105 13 C 1S 0.00000 0.00000 0.00000 0.00000 2.05098 106 2S 0.00000 -0.00012 0.00000 -0.00002 -0.01153 107 2PX 0.00000 0.00010 -0.00001 -0.00002 0.00000 108 2PY -0.00002 -0.00050 0.00000 -0.00007 0.00000 109 2PZ -0.00001 0.00008 0.00000 -0.00003 0.00000 110 3S -0.00036 -0.00106 -0.00034 -0.00100 -0.03463 111 3PX 0.00008 0.00046 -0.00044 0.00003 0.00000 112 3PY -0.00048 -0.00125 0.00003 0.00011 0.00000 113 3PZ -0.00043 -0.00038 -0.00010 -0.00025 0.00000 114 4XX 0.00000 0.00000 0.00000 0.00002 -0.00153 115 4YY 0.00000 -0.00003 0.00000 -0.00004 -0.00128 116 4ZZ 0.00000 0.00003 0.00000 0.00001 -0.00152 117 4XY 0.00000 -0.00002 0.00000 -0.00001 0.00000 118 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 119 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00181 121 2S 0.00000 -0.00007 0.00001 0.00001 -0.00069 122 15 H 1S 0.00000 0.00003 0.00000 -0.00004 -0.00161 123 2S 0.00004 0.00020 -0.00009 0.00055 -0.00025 124 16 H 1S 0.00000 0.00027 0.00000 0.00005 -0.00180 125 2S 0.00034 0.00267 0.00003 0.00014 -0.00066 106 107 108 109 110 106 2S 0.29896 107 2PX 0.00000 0.42380 108 2PY 0.00000 0.00000 0.36841 109 2PZ 0.00000 0.00000 0.00000 0.42222 110 3S 0.23763 0.00000 0.00000 0.00000 0.31309 111 3PX 0.00000 0.11907 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.08068 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.11937 0.00000 114 4XX 0.00080 0.00000 0.00000 0.00000 0.00202 115 4YY -0.00355 0.00000 0.00000 0.00000 -0.00379 116 4ZZ 0.00062 0.00000 0.00000 0.00000 0.00209 117 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 14 H 1S 0.02914 0.07691 0.01614 0.00601 0.04204 121 2S 0.01129 0.03853 0.00824 0.00296 0.01654 122 15 H 1S 0.02605 0.04898 0.02455 0.02176 0.03921 123 2S 0.00686 0.02562 0.01287 0.01139 0.01199 124 16 H 1S 0.02912 0.00299 0.00085 0.09468 0.04370 125 2S 0.01126 0.00143 0.00050 0.04628 0.02087 111 112 113 114 115 111 3PX 0.10426 112 3PY 0.00000 0.05792 113 3PZ 0.00000 0.00000 0.10748 114 4XX 0.00000 0.00000 0.00000 0.00123 115 4YY 0.00000 0.00000 0.00000 -0.00008 0.00108 116 4ZZ 0.00000 0.00000 0.00000 -0.00010 -0.00015 117 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 14 H 1S 0.05263 0.00911 0.00493 0.00404 -0.00070 121 2S 0.04148 0.00741 0.00362 0.00302 -0.00074 122 15 H 1S 0.03494 0.01421 0.01682 0.00168 -0.00082 123 2S 0.02843 0.01135 0.01320 0.00155 -0.00083 124 16 H 1S 0.00234 0.00009 0.06494 -0.00077 -0.00086 125 2S 0.00173 0.00017 0.04913 -0.00160 -0.00161 116 117 118 119 120 116 4ZZ 0.00141 117 4XY 0.00000 0.00074 118 4XZ 0.00000 0.00000 0.00089 119 4YZ 0.00000 0.00000 0.00000 0.00056 120 14 H 1S -0.00078 0.00168 0.00083 0.00022 0.20841 121 2S -0.00159 0.00030 0.00014 0.00004 0.08473 122 15 H 1S -0.00008 0.00167 0.00214 0.00080 -0.00032 123 2S -0.00031 0.00031 0.00038 0.00014 -0.00471 124 16 H 1S 0.00630 0.00001 0.00053 0.00004 -0.00040 125 2S 0.00422 0.00000 0.00009 0.00002 -0.00468 121 122 123 124 125 121 2S 0.08936 122 15 H 1S -0.00429 0.20449 123 2S -0.00934 0.08445 0.09224 124 16 H 1S -0.00493 -0.00030 -0.00472 0.20711 125 2S -0.01078 -0.00407 -0.00993 0.08218 0.08494 Gross orbital populations: 1 1 1 C 1S 1.99275 2 2S 0.75712 3 2PX 0.53739 4 2PY 0.73695 5 2PZ 0.62098 6 3S 0.58210 7 3PX 0.20665 8 3PY 0.19831 9 3PZ 0.19868 10 4XX -0.00667 11 4YY -0.00155 12 4ZZ -0.01090 13 4XY 0.01156 14 4XZ 0.00784 15 4YZ 0.00904 16 2 C 1S 1.99222 17 2S 0.70931 18 2PX 0.61597 19 2PY 0.76091 20 2PZ 0.66617 21 3S 0.68822 22 3PX 0.27943 23 3PY 0.36234 24 3PZ 0.21224 25 4XX -0.01001 26 4YY 0.00600 27 4ZZ 0.00378 28 4XY 0.00667 29 4XZ 0.01051 30 4YZ 0.01154 31 3 Br 1S 2.00267 32 2S 2.18540 33 3S 0.74230 34 4S 1.66782 35 5S 1.22819 36 6S 0.76820 37 7PX 1.99682 38 7PY 1.99735 39 7PZ 1.99698 40 8PX 1.99224 41 8PY 1.99403 42 8PZ 1.99254 43 9PX 0.86570 44 9PY 1.04949 45 9PZ 0.88821 46 10PX 0.62006 47 10PY 0.81513 48 10PZ 0.59958 49 11XX 1.05636 50 11YY 1.05627 51 11ZZ 1.05638 52 11XY 1.99080 53 11XZ 1.99070 54 11YZ 1.99092 55 12XX 0.08925 56 12YY 0.06140 57 12ZZ 0.08228 58 12XY 0.02028 59 12XZ 0.02783 60 12YZ 0.01708 61 4 H 1S 0.51495 62 2S 0.21258 63 5 H 1S 0.51457 64 2S 0.21211 65 6 C 1S 1.99210 66 2S 0.68268 67 2PX 0.67710 68 2PY 0.71793 69 2PZ 0.73222 70 3S 0.61096 71 3PX 0.26131 72 3PY 0.27049 73 3PZ 0.35470 74 4XX -0.00305 75 4YY -0.00181 76 4ZZ 0.00699 77 4XY 0.01284 78 4XZ 0.00427 79 4YZ 0.00722 80 7 C 1S 1.99186 81 2S 0.67349 82 2PX 0.74029 83 2PY 0.66839 84 2PZ 0.72924 85 3S 0.66098 86 3PX 0.39056 87 3PY 0.24723 88 3PZ 0.35675 89 4XX 0.00614 90 4YY -0.00268 91 4ZZ 0.00728 92 4XY 0.00771 93 4XZ 0.00447 94 4YZ 0.00422 95 8 H 1S 0.52454 96 2S 0.29404 97 9 H 1S 0.52157 98 2S 0.28243 99 10 H 1S 0.51802 100 2S 0.26573 101 11 H 1S 0.51653 102 2S 0.25360 103 12 H 1S 0.50670 104 2S 0.25620 105 13 C 1S 1.99186 106 2S 0.67815 107 2PX 0.74538 108 2PY 0.67088 109 2PZ 0.74435 110 3S 0.66435 111 3PX 0.37806 112 3PY 0.22099 113 3PZ 0.38029 114 4XX 0.00679 115 4YY -0.00254 116 4ZZ 0.00724 117 4XY 0.00603 118 4XZ 0.00537 119 4YZ 0.00479 120 14 H 1S 0.51731 121 2S 0.25833 122 15 H 1S 0.50493 123 2S 0.25128 124 16 H 1S 0.51435 125 2S 0.24857 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.946088 0.321892 0.082825 -0.030214 -0.030642 0.372726 2 C 0.321892 5.209462 0.157423 0.363407 0.367121 -0.049042 3 Br 0.082825 0.157423 34.688097 -0.023351 -0.023657 -0.018833 4 H -0.030214 0.363407 -0.023351 0.429119 -0.020389 -0.003542 5 H -0.030642 0.367121 -0.023657 -0.020389 0.430642 0.002573 6 C 0.372726 -0.049042 -0.018833 -0.003542 0.002573 5.084319 7 C -0.037962 -0.006630 -0.004086 0.005698 0.000053 0.353541 8 H -0.005258 0.001064 -0.000545 0.004232 0.000026 -0.032484 9 H -0.007400 -0.000648 0.008629 -0.000225 0.000014 -0.034310 10 H 0.004054 0.000162 0.000087 -0.000184 0.000000 -0.023819 11 H -0.033271 0.004547 -0.004651 0.000161 -0.000076 0.372591 12 H -0.035351 -0.000329 0.002473 0.000083 -0.000075 0.357748 13 C 0.371480 -0.052137 -0.021827 0.002776 -0.001458 -0.053454 14 H -0.025844 -0.003911 0.000744 0.000102 0.002320 0.003641 15 H -0.024118 -0.001214 0.002475 -0.000057 0.000172 -0.002690 16 H -0.028762 0.004130 -0.003547 -0.000091 0.000053 -0.003022 7 8 9 10 11 12 1 C -0.037962 -0.005258 -0.007400 0.004054 -0.033271 -0.035351 2 C -0.006630 0.001064 -0.000648 0.000162 0.004547 -0.000329 3 Br -0.004086 -0.000545 0.008629 0.000087 -0.004651 0.002473 4 H 0.005698 0.004232 -0.000225 -0.000184 0.000161 0.000083 5 H 0.000053 0.000026 0.000014 0.000000 -0.000076 -0.000075 6 C 0.353541 -0.032484 -0.034310 -0.023819 0.372591 0.357748 7 C 5.094494 0.377084 0.381088 0.378518 -0.030862 -0.028450 8 H 0.377084 0.524998 -0.027855 -0.023004 0.003733 -0.003357 9 H 0.381088 -0.027855 0.504699 -0.021377 -0.002351 0.003699 10 H 0.378518 -0.023004 -0.021377 0.475134 -0.003237 -0.002484 11 H -0.030862 0.003733 -0.002351 -0.003237 0.487533 -0.023591 12 H -0.028450 -0.003357 0.003699 -0.002484 -0.023591 0.493984 13 C 0.003538 -0.000059 0.000036 -0.000095 -0.003885 -0.002122 14 H -0.000111 0.000000 0.000004 0.000001 -0.000075 0.000022 15 H -0.000020 0.000009 -0.000006 0.000000 0.000274 0.000423 16 H 0.000028 0.000002 0.000008 -0.000003 0.003281 0.000226 13 14 15 16 1 C 0.371480 -0.025844 -0.024118 -0.028762 2 C -0.052137 -0.003911 -0.001214 0.004130 3 Br -0.021827 0.000744 0.002475 -0.003547 4 H 0.002776 0.000102 -0.000057 -0.000091 5 H -0.001458 0.002320 0.000172 0.000053 6 C -0.053454 0.003641 -0.002690 -0.003022 7 C 0.003538 -0.000111 -0.000020 0.000028 8 H -0.000059 0.000000 0.000009 0.000002 9 H 0.000036 0.000004 -0.000006 0.000008 10 H -0.000095 0.000001 0.000000 -0.000003 11 H -0.003885 -0.000075 0.000274 0.003281 12 H -0.002122 0.000022 0.000423 0.000226 13 C 5.161273 0.370942 0.352997 0.374004 14 H 0.370942 0.467230 -0.018648 -0.020780 15 H 0.352997 -0.018648 0.465626 -0.019016 16 H 0.374004 -0.020780 -0.019016 0.456406 Mulliken charges: 1 1 C 0.159756 2 C -0.315297 3 Br 0.157744 4 H 0.272476 5 H 0.273324 6 C -0.325943 7 C -0.485922 8 H 0.181413 9 H 0.195994 10 H 0.216248 11 H 0.229878 12 H 0.237100 13 C -0.502007 14 H 0.224362 15 H 0.243792 16 H 0.237082 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.159756 2 C 0.230503 3 Br 0.157744 6 C 0.141036 7 C 0.107733 13 C 0.203229 Electronic spatial extent (au): = 954.7941 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8633 Y= 2.2121 Z= 1.3874 Tot= 3.8751 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9134 YY= -38.7553 ZZ= -41.6939 XY= 1.3934 XZ= -0.5573 YZ= 0.5944 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2075 YY= 0.3656 ZZ= -2.5730 XY= 1.3934 XZ= -0.5573 YZ= 0.5944 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.8686 YYY= 5.3650 ZZZ= 0.0587 XYY= -3.5942 XXY= -5.7695 XXZ= -6.0216 XZZ= -11.8963 YZZ= -1.2218 YYZ= -1.6465 XYZ= -1.8495 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -514.2162 YYYY= -373.1867 ZZZZ= -134.2470 XXXY= 12.3414 XXXZ= 6.4939 YYYX= 18.8061 YYYZ= 3.0370 ZZZX= 2.9482 ZZZY= -0.3060 XXYY= -143.3527 XXZZ= -114.1156 YYZZ= -87.4243 XXYZ= 7.2895 YYXZ= 0.6222 ZZXY= 3.6150 N-N= 4.342713158216D+02 E-N=-7.439623446013D+03 KE= 2.750253194216D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -483.134367 583.658267 2 O -62.096043 119.555365 3 O -56.616491 117.123856 4 O -56.612822 117.142002 5 O -56.611703 117.143941 6 O -10.495894 15.890245 7 O -10.459396 15.884239 8 O -10.390100 15.883811 9 O -10.383590 15.880415 10 O -10.343365 15.882006 11 O -8.806642 27.616144 12 O -6.761327 26.127452 13 O -6.748739 26.146170 14 O -6.744798 26.149839 15 O -2.876859 21.387772 16 O -2.874200 21.394126 17 O -2.871033 21.398782 18 O -2.861007 21.405808 19 O -2.860806 21.405682 20 O -1.084293 1.854857 21 O -0.981259 2.392834 22 O -0.931255 1.514521 23 O -0.890745 2.366005 24 O -0.827113 1.389942 25 O -0.751425 1.345317 26 O -0.692209 1.042966 27 O -0.660879 1.287667 28 O -0.650634 1.156721 29 O -0.605051 1.132102 30 O -0.602035 1.197510 31 O -0.592796 1.345183 32 O -0.571140 1.552556 33 O -0.544662 1.329841 34 O -0.531254 1.179544 35 O -0.529700 1.177521 36 O -0.500883 2.280497 37 O -0.487216 2.505091 38 V -0.288205 2.080853 39 V -0.216602 2.054794 40 V -0.088667 1.006509 41 V -0.060392 1.041176 42 V -0.055842 0.940092 43 V -0.041948 1.198869 44 V -0.029178 1.025515 45 V -0.012753 1.326989 46 V -0.008345 1.101078 47 V 0.000970 1.265013 48 V 0.018274 1.245714 49 V 0.031454 1.131971 50 V 0.045503 1.178262 51 V 0.057189 1.555824 52 V 0.099653 1.427912 53 V 0.116044 1.523130 54 V 0.138812 1.545080 55 V 0.209020 1.889883 56 V 0.232130 2.253006 57 V 0.239977 1.978136 58 V 0.243703 1.954719 59 V 0.280225 2.277201 60 V 0.284986 2.174129 61 V 0.314955 2.386629 62 V 0.319770 2.712854 63 V 0.323805 2.633435 64 V 0.347114 1.780993 65 V 0.362483 2.109872 66 V 0.442322 2.057048 67 V 0.446621 2.552593 68 V 0.461407 2.174768 69 V 0.479282 2.451240 70 V 0.535128 2.474933 71 V 0.554247 2.698648 72 V 0.567661 2.321575 73 V 0.590629 2.526631 74 V 0.620342 2.469994 75 V 0.626154 2.573281 76 V 0.660383 2.711377 77 V 0.704011 2.456276 78 V 0.724049 2.554711 79 V 0.730952 2.556240 80 V 0.737809 2.619987 81 V 0.749029 2.579442 82 V 0.755676 2.370968 83 V 0.787330 2.543083 84 V 0.790964 2.473370 85 V 0.807844 2.616870 86 V 0.839823 2.255387 87 V 0.848743 2.629202 88 V 0.969676 2.421658 89 V 1.071765 2.390691 90 V 1.149294 2.571918 91 V 1.184245 2.574973 92 V 1.232093 2.556539 93 V 1.335218 4.162039 94 V 1.380309 2.994909 95 V 1.440133 2.867961 96 V 1.474095 4.431389 97 V 1.546168 3.043679 98 V 1.609378 3.237178 99 V 1.644559 3.122038 100 V 1.688478 3.299668 101 V 1.711930 3.285875 102 V 1.740155 3.222504 103 V 1.786776 3.269876 104 V 1.834288 3.448711 105 V 1.910311 3.410967 106 V 1.925826 3.605779 107 V 1.978230 3.533031 108 V 2.037499 3.633229 109 V 2.070268 3.633471 110 V 2.100869 3.710519 111 V 2.135493 3.703752 112 V 2.175532 3.760929 113 V 2.193209 3.751159 114 V 2.229953 3.788004 115 V 2.334635 4.208939 116 V 2.387431 4.252773 117 V 2.590201 4.466095 118 V 2.627080 4.534584 119 V 3.905468 10.238477 120 V 4.040351 10.286981 121 V 4.060695 10.368029 122 V 4.177295 10.326645 123 V 4.360526 10.402858 124 V 8.445160 33.431248 125 V 73.679255 340.201805 Total kinetic energy from orbitals= 2.750253194216D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/352200/Gau-26451.EIn" output file "/scratch/webmo-13362/352200/Gau-26451.EOu" message file "/scratch/webmo-13362/352200/Gau-26451.EMs" fchk file "/scratch/webmo-13362/352200/Gau-26451.EFC" mat. el file "/scratch/webmo-13362/352200/Gau-26451.EUF" Writing Wrt12E file "/scratch/webmo-13362/352200/Gau-26451.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 7875 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: C5H10Br(1+) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.49585 2 C 1 s Val( 2s) 0.97986 -0.40084 3 C 1 s Ryd( 3s) 0.00203 0.88652 4 C 1 s Ryd( 4s) 0.00006 4.16040 5 C 1 px Val( 2p) 0.82099 -0.31408 6 C 1 px Ryd( 3p) 0.00487 0.60984 7 C 1 py Val( 2p) 1.02678 -0.29341 8 C 1 py Ryd( 3p) 0.00437 0.69041 9 C 1 pz Val( 2p) 0.92622 -0.31646 10 C 1 pz Ryd( 3p) 0.00310 0.55163 11 C 1 dxy Ryd( 3d) 0.00134 1.89832 12 C 1 dxz Ryd( 3d) 0.00089 1.95710 13 C 1 dyz Ryd( 3d) 0.00080 1.87167 14 C 1 dx2y2 Ryd( 3d) 0.00101 1.92727 15 C 1 dz2 Ryd( 3d) 0.00110 1.79681 16 C 2 s Cor( 1s) 1.99999 -10.45936 17 C 2 s Val( 2s) 1.13382 -0.46468 18 C 2 s Ryd( 3s) 0.00137 0.93934 19 C 2 s Ryd( 4s) 0.00002 3.99168 20 C 2 px Val( 2p) 1.00635 -0.34757 21 C 2 px Ryd( 3p) 0.00254 0.43251 22 C 2 py Val( 2p) 1.24580 -0.33817 23 C 2 py Ryd( 3p) 0.00417 0.59779 24 C 2 pz Val( 2p) 1.05462 -0.32999 25 C 2 pz Ryd( 3p) 0.00291 0.39909 26 C 2 dxy Ryd( 3d) 0.00113 1.73753 27 C 2 dxz Ryd( 3d) 0.00190 1.89230 28 C 2 dyz Ryd( 3d) 0.00155 1.92499 29 C 2 dx2y2 Ryd( 3d) 0.00080 1.66125 30 C 2 dz2 Ryd( 3d) 0.00171 1.65353 31 Br 3 s Cor( 2s) 2.00000 -50.79602 32 Br 3 s Cor( 1s) 2.00000 -475.21012 33 Br 3 s Cor( 3s) 1.99986 -27.99836 34 Br 3 s Val( 4s) 1.90646 -0.93684 35 Br 3 s Ryd( 5s) 0.00126 0.40008 36 Br 3 s Ryd( 6s) 0.00003 2.51602 37 Br 3 s Ryd( 7s) 0.00000 40.02873 38 Br 3 s Ryd( 8s) 0.00000 40.78949 39 Br 3 px Cor( 2p) 2.00000 -23.74043 40 Br 3 px Cor( 3p) 1.99998 -39.62800 41 Br 3 px Val( 4p) 1.44903 -0.46722 42 Br 3 px Ryd( 5p) 0.00111 0.45929 43 Br 3 py Cor( 2p) 2.00000 -23.73397 44 Br 3 py Cor( 3p) 1.99999 -39.62512 45 Br 3 py Val( 4p) 1.85483 -0.48549 46 Br 3 py Ryd( 5p) 0.00102 0.40205 47 Br 3 pz Cor( 2p) 2.00000 -23.73955 48 Br 3 pz Cor( 3p) 1.99999 -39.62763 49 Br 3 pz Val( 4p) 1.47213 -0.46323 50 Br 3 pz Ryd( 5p) 0.00130 0.36624 51 Br 3 dxy Cor( 3d) 1.99999 -2.86738 52 Br 3 dxy Ryd( 4d) 0.00258 0.54220 53 Br 3 dxz Cor( 3d) 1.99999 -2.87247 54 Br 3 dxz Ryd( 4d) 0.00367 0.60804 55 Br 3 dyz Cor( 3d) 2.00000 -2.86654 56 Br 3 dyz Ryd( 4d) 0.00145 0.46152 57 Br 3 dx2y2 Cor( 3d) 2.00000 -2.86735 58 Br 3 dx2y2 Ryd( 4d) 0.00210 0.47599 59 Br 3 dz2 Cor( 3d) 2.00000 -2.87018 60 Br 3 dz2 Ryd( 4d) 0.00177 0.49807 61 H 4 s Val( 1s) 0.69362 -0.07074 62 H 4 s Ryd( 2s) 0.00067 0.46491 63 H 5 s Val( 1s) 0.69262 -0.07218 64 H 5 s Ryd( 2s) 0.00081 0.41805 65 C 6 s Cor( 1s) 1.99999 -10.39006 66 C 6 s Val( 2s) 1.04508 -0.36595 67 C 6 s Ryd( 3s) 0.00116 1.20758 68 C 6 s Ryd( 4s) 0.00005 4.13867 69 C 6 px Val( 2p) 1.11891 -0.27489 70 C 6 px Ryd( 3p) 0.00154 0.45208 71 C 6 py Val( 2p) 1.10661 -0.25416 72 C 6 py Ryd( 3p) 0.00323 0.52053 73 C 6 pz Val( 2p) 1.24361 -0.28598 74 C 6 pz Ryd( 3p) 0.00274 0.56248 75 C 6 dxy Ryd( 3d) 0.00130 1.95366 76 C 6 dxz Ryd( 3d) 0.00050 1.80950 77 C 6 dyz Ryd( 3d) 0.00092 1.78633 78 C 6 dx2y2 Ryd( 3d) 0.00038 1.94321 79 C 6 dz2 Ryd( 3d) 0.00124 1.99260 80 C 7 s Cor( 1s) 1.99999 -10.34333 81 C 7 s Val( 2s) 1.11238 -0.35223 82 C 7 s Ryd( 3s) 0.00036 1.11379 83 C 7 s Ryd( 4s) 0.00002 4.09328 84 C 7 px Val( 2p) 1.28181 -0.25213 85 C 7 px Ryd( 3p) 0.00247 0.55036 86 C 7 py Val( 2p) 1.04830 -0.21472 87 C 7 py Ryd( 3p) 0.00180 0.41485 88 C 7 pz Val( 2p) 1.25174 -0.24556 89 C 7 pz Ryd( 3p) 0.00203 0.50461 90 C 7 dxy Ryd( 3d) 0.00081 1.87119 91 C 7 dxz Ryd( 3d) 0.00076 1.82051 92 C 7 dyz Ryd( 3d) 0.00030 1.76258 93 C 7 dx2y2 Ryd( 3d) 0.00081 1.95565 94 C 7 dz2 Ryd( 3d) 0.00138 1.99804 95 H 8 s Val( 1s) 0.75275 -0.05242 96 H 8 s Ryd( 2s) 0.00064 0.54356 97 H 9 s Val( 1s) 0.74452 -0.04750 98 H 9 s Ryd( 2s) 0.00088 0.53908 99 H 10 s Val( 1s) 0.71674 -0.02368 100 H 10 s Ryd( 2s) 0.00046 0.50924 101 H 11 s Val( 1s) 0.69854 -0.05989 102 H 11 s Ryd( 2s) 0.00110 0.49692 103 H 12 s Val( 1s) 0.68215 -0.08438 104 H 12 s Ryd( 2s) 0.00126 0.50791 105 C 13 s Cor( 1s) 1.99999 -10.38355 106 C 13 s Val( 2s) 1.11416 -0.39194 107 C 13 s Ryd( 3s) 0.00058 1.08847 108 C 13 s Ryd( 4s) 0.00003 4.05730 109 C 13 px Val( 2p) 1.28068 -0.29596 110 C 13 px Ryd( 3p) 0.00308 0.48911 111 C 13 py Val( 2p) 1.06238 -0.26398 112 C 13 py Ryd( 3p) 0.00200 0.36326 113 C 13 pz Val( 2p) 1.27151 -0.29231 114 C 13 pz Ryd( 3p) 0.00246 0.47089 115 C 13 dxy Ryd( 3d) 0.00058 1.87693 116 C 13 dxz Ryd( 3d) 0.00111 1.76326 117 C 13 dyz Ryd( 3d) 0.00045 1.77714 118 C 13 dx2y2 Ryd( 3d) 0.00100 1.90414 119 C 13 dz2 Ryd( 3d) 0.00124 1.95491 120 H 14 s Val( 1s) 0.71369 -0.06571 121 H 14 s Ryd( 2s) 0.00071 0.49400 122 H 15 s Val( 1s) 0.68889 -0.08425 123 H 15 s Ryd( 2s) 0.00062 0.49694 124 H 16 s Val( 1s) 0.70471 -0.06033 125 H 16 s Ryd( 2s) 0.00048 0.49364 Population inversion found on atom Br 3 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 0.22657 1.99999 3.75385 0.01958 5.77343 C 2 -0.45867 1.99999 4.44059 0.01809 6.45867 Br 3 0.30145 27.99980 6.68246 0.01628 34.69855 H 4 0.30571 0.00000 0.69362 0.00067 0.69429 H 5 0.30657 0.00000 0.69262 0.00081 0.69343 C 6 -0.52727 1.99999 4.51422 0.01306 6.52727 C 7 -0.70497 1.99999 4.69424 0.01074 6.70497 H 8 0.24661 0.00000 0.75275 0.00064 0.75339 H 9 0.25459 0.00000 0.74452 0.00088 0.74541 H 10 0.28280 0.00000 0.71674 0.00046 0.71720 H 11 0.30036 0.00000 0.69854 0.00110 0.69964 H 12 0.31659 0.00000 0.68215 0.00126 0.68341 C 13 -0.74125 1.99999 4.72873 0.01252 6.74125 H 14 0.28560 0.00000 0.71369 0.00071 0.71440 H 15 0.31049 0.00000 0.68889 0.00062 0.68951 H 16 0.29480 0.00000 0.70471 0.00048 0.70520 ==================================================================== * Total * 1.00000 37.99977 35.90232 0.09791 74.00000 Natural Population --------------------------------------------------------- Core 37.99977 ( 99.9994% of 38) Valence 35.90232 ( 99.7287% of 36) Natural Minimal Basis 73.90209 ( 99.8677% of 74) Natural Rydberg Basis 0.09791 ( 0.1323% of 74) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.98)2p( 2.77)3p( 0.01)3d( 0.01) C 2 [core]2s( 1.13)2p( 3.31)3p( 0.01)3d( 0.01) Br 3 [core]4s( 1.91)4p( 4.78)4d( 0.01) H 4 1s( 0.69) H 5 1s( 0.69) C 6 [core]2s( 1.05)2p( 3.47)3p( 0.01) C 7 [core]2s( 1.11)2p( 3.58)3p( 0.01) H 8 1s( 0.75) H 9 1s( 0.74) H 10 1s( 0.72) H 11 1s( 0.70) H 12 1s( 0.68) C 13 [core]2s( 1.11)2p( 3.61)3p( 0.01) H 14 1s( 0.71) H 15 1s( 0.69) H 16 1s( 0.70) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 73.09322 0.90678 19 15 0 3 1 1 2 2 1.89 73.45187 0.54813 19 16 0 2 0 1 3 2 1.74 73.15421 0.84579 19 15 0 3 0 1 4 2 1.40 73.15421 0.84579 19 15 0 3 0 1 5 2 1.89 73.45187 0.54813 19 16 0 2 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 37.99977 ( 99.999% of 38) Valence Lewis 35.45210 ( 98.478% of 36) ================== ============================= Total Lewis 73.45187 ( 99.259% of 74) ----------------------------------------------------- Valence non-Lewis 0.49254 ( 0.666% of 74) Rydberg non-Lewis 0.05559 ( 0.075% of 74) ================== ============================= Total non-Lewis 0.54813 ( 0.741% of 74) ------------------------------------------------------- (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. (2.00000) CR ( 1)Br 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 2)Br 3 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 5. (1.99986) CR ( 3)Br 3 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 6. (2.00000) CR ( 4)Br 3 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 7. (1.99998) CR ( 5)Br 3 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 8. (2.00000) CR ( 6)Br 3 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 9. (1.99999) CR ( 7)Br 3 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 10. (2.00000) CR ( 8)Br 3 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 11. (1.99999) CR ( 9)Br 3 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 12. (1.99999) CR (10)Br 3 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 13. (1.99999) CR (11)Br 3 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 14. (2.00000) CR (12)Br 3 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 15. (2.00000) CR (13)Br 3 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 16. (2.00000) CR (14)Br 3 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 17. (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 18. (1.99999) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99999) CR ( 1) C 13 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99735) LP ( 1)Br 3 s( 91.08%)p 0.10( 8.92%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.9543 0.0039 0.0001 -0.0001 0.0000 0.0000 0.0000 0.2096 0.0028 0.0000 0.0000 0.0652 0.0023 0.0000 0.0000 0.2025 0.0036 0.0000 -0.0013 0.0000 0.0031 0.0000 0.0009 0.0000 0.0001 0.0000 0.0001 21. (1.98373) LP ( 2)Br 3 s( 0.10%)p99.99( 99.84%)d 0.68( 0.07%) 0.0000 0.0000 0.0000 0.0311 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 -0.4356 0.0071 0.0000 0.0000 0.8990 -0.0143 0.0000 0.0000 0.0147 -0.0002 0.0000 0.0134 0.0000 -0.0053 0.0000 0.0116 0.0000 -0.0177 0.0000 0.0004 22. (1.98709) BD ( 1) C 1- C 2 ( 50.84%) 0.7130* C 1 s( 31.11%)p 2.21( 68.81%)d 0.00( 0.08%) 0.0000 0.5578 -0.0017 0.0004 -0.4060 0.0091 -0.2353 0.0060 0.6837 0.0194 0.0100 -0.0214 -0.0116 0.0063 0.0086 ( 49.16%) 0.7012* C 2 s( 31.01%)p 2.22( 68.87%)d 0.00( 0.12%) 0.0000 0.5566 -0.0170 -0.0019 0.5322 0.0190 0.2907 0.0126 -0.5661 -0.0033 0.0096 -0.0230 -0.0130 0.0060 0.0192 23. (1.89187) BD ( 1) C 1-Br 3 ( 21.88%) 0.4677* C 1 s( 1.18%)p83.36( 98.63%)d 0.16( 0.19%) 0.0000 -0.0859 -0.0665 -0.0058 0.6963 -0.0799 0.3528 -0.0416 0.6067 -0.0278 -0.0283 -0.0167 -0.0086 -0.0194 0.0186 ( 78.12%) 0.8839*Br 3 s( 1.85%)p52.95( 97.92%)d 0.13( 0.23%) 0.0000 0.0000 0.0000 0.1358 -0.0064 -0.0021 0.0008 0.0002 0.0000 0.0000 -0.8285 -0.0048 0.0000 0.0000 -0.4119 -0.0037 0.0000 0.0000 0.3505 -0.0138 0.0000 -0.0316 0.0000 -0.0187 0.0000 -0.0095 0.0000 -0.0243 0.0000 0.0178 24. (1.98448) BD ( 1) C 1- C 6 ( 52.89%) 0.7273* C 1 s( 34.50%)p 1.90( 65.45%)d 0.00( 0.05%) 0.0000 0.5874 -0.0017 -0.0005 0.5778 0.0067 -0.4794 0.0084 -0.3010 -0.0089 -0.0165 -0.0114 0.0070 0.0005 -0.0073 ( 47.11%) 0.6864* C 6 s( 26.80%)p 2.73( 73.12%)d 0.00( 0.08%) 0.0000 0.5174 -0.0159 -0.0015 -0.6786 -0.0153 0.4180 0.0054 0.3094 0.0025 -0.0198 -0.0128 0.0109 0.0067 -0.0081 25. (1.98696) BD ( 1) C 1- C 13 ( 53.13%) 0.7289* C 1 s( 33.54%)p 1.98( 66.40%)d 0.00( 0.05%) 0.0000 0.5792 -0.0034 -0.0002 -0.0894 0.0045 0.7665 0.0065 -0.2616 -0.0065 -0.0070 -0.0007 -0.0117 -0.0164 -0.0088 ( 46.87%) 0.6846* C 13 s( 27.76%)p 2.60( 72.16%)d 0.00( 0.09%) 0.0000 0.5266 -0.0162 0.0025 0.0375 -0.0056 -0.8156 -0.0180 0.2337 0.0034 -0.0036 0.0023 -0.0145 -0.0225 -0.0108 26. (1.94218) BD ( 1) C 2-Br 3 ( 41.18%) 0.6417* C 2 s( 9.18%)p 9.88( 90.64%)d 0.02( 0.19%) 0.0000 -0.3006 -0.0378 0.0002 0.7009 -0.0110 0.3461 -0.0055 0.5425 -0.0294 -0.0186 -0.0306 -0.0140 -0.0144 -0.0128 ( 58.82%) 0.7669*Br 3 s( 7.00%)p13.22( 92.52%)d 0.07( 0.48%) 0.0000 0.0000 0.0000 0.2633 -0.0260 0.0005 0.0003 0.0002 0.0000 0.0000 -0.2757 -0.0171 0.0000 0.0000 -0.1278 -0.0092 0.0000 0.0000 -0.9119 -0.0297 0.0000 -0.0248 0.0000 -0.0525 0.0000 -0.0255 0.0000 -0.0190 0.0000 -0.0215 27. (1.98671) BD ( 1) C 2- H 4 ( 65.48%) 0.8092* C 2 s( 30.01%)p 2.33( 69.90%)d 0.00( 0.09%) 0.0000 0.5479 -0.0007 0.0007 0.2454 -0.0175 -0.6792 0.0139 0.4197 0.0267 -0.0134 0.0048 -0.0189 -0.0164 -0.0074 ( 34.52%) 0.5875* H 4 s(100.00%) 1.0000 0.0026 28. (1.98697) BD ( 1) C 2- H 5 ( 65.50%) 0.8093* C 2 s( 29.82%)p 2.35( 70.09%)d 0.00( 0.09%) 0.0000 0.5461 -0.0006 0.0008 -0.4020 0.0018 0.5763 -0.0230 0.4540 0.0241 -0.0192 -0.0135 0.0161 -0.0073 -0.0060 ( 34.50%) 0.5874* H 5 s(100.00%) 1.0000 0.0029 29. (1.98776) BD ( 1) C 6- C 7 ( 53.06%) 0.7285* C 6 s( 29.59%)p 2.38( 70.37%)d 0.00( 0.04%) 0.0000 0.5438 -0.0122 -0.0016 0.0135 0.0136 -0.8103 -0.0039 0.2157 -0.0136 0.0012 -0.0009 -0.0113 -0.0143 -0.0076 ( 46.94%) 0.6851* C 7 s( 26.83%)p 2.72( 73.11%)d 0.00( 0.06%) 0.0000 0.5178 -0.0127 0.0025 -0.0599 0.0118 0.8321 0.0133 -0.1862 -0.0115 -0.0039 0.0003 -0.0086 -0.0199 -0.0111 30. (1.95903) BD ( 1) C 6- H 11 ( 64.75%) 0.8047* C 6 s( 22.99%)p 3.35( 76.92%)d 0.00( 0.08%) 0.0000 0.4794 0.0095 0.0013 0.0224 0.0138 0.0899 -0.0134 -0.8719 0.0091 -0.0008 0.0015 -0.0118 0.0008 0.0262 ( 35.25%) 0.5937* H 11 s(100.00%) 1.0000 0.0024 31. (1.90881) BD ( 1) C 6- H 12 ( 64.73%) 0.8045* C 6 s( 20.65%)p 3.84( 79.25%)d 0.00( 0.10%) 0.0000 0.4542 0.0146 0.0015 0.7324 0.0069 0.3995 -0.0146 0.3097 -0.0163 0.0220 0.0143 0.0147 0.0045 -0.0071 ( 35.27%) 0.5939* H 12 s(100.00%) 1.0000 0.0029 32. (1.98930) BD ( 1) C 7- H 8 ( 62.34%) 0.7895* C 7 s( 24.28%)p 3.12( 75.64%)d 0.00( 0.09%) 0.0000 0.4927 0.0048 -0.0005 0.0794 0.0088 -0.1082 -0.0217 0.8590 -0.0046 -0.0005 0.0042 -0.0035 -0.0008 0.0288 ( 37.66%) 0.6137* H 8 s(100.00%) 1.0000 0.0004 33. (1.98734) BD ( 1) C 7- H 9 ( 62.78%) 0.7923* C 7 s( 24.38%)p 3.10( 75.54%)d 0.00( 0.08%) 0.0000 0.4937 0.0045 -0.0006 -0.7117 0.0122 -0.4185 -0.0203 -0.2705 0.0016 0.0181 0.0142 0.0066 0.0128 -0.0106 ( 37.22%) 0.6101* H 9 s(100.00%) 1.0000 0.0010 34. (1.98468) BD ( 1) C 7- H 10 ( 64.01%) 0.8000* C 7 s( 24.49%)p 3.08( 75.43%)d 0.00( 0.08%) 0.0000 0.4949 0.0006 -0.0008 0.6944 -0.0117 -0.3447 -0.0095 -0.3912 0.0111 -0.0133 -0.0190 0.0072 0.0130 -0.0048 ( 35.99%) 0.6000* H 10 s(100.00%) 1.0000 0.0002 35. (1.98268) BD ( 1) C 13- H 14 ( 64.14%) 0.8009* C 13 s( 25.20%)p 2.97( 74.72%)d 0.00( 0.08%) 0.0000 0.5020 0.0028 -0.0006 -0.7649 0.0119 0.3463 0.0170 0.2036 -0.0172 -0.0135 -0.0145 0.0050 0.0160 -0.0118 ( 35.86%) 0.5988* H 14 s(100.00%) 1.0000 0.0005 36. (1.92898) BD ( 1) C 13- H 15 ( 64.52%) 0.8033* C 13 s( 22.30%)p 3.48( 77.61%)d 0.00( 0.09%) 0.0000 0.4722 0.0072 -0.0008 0.6272 -0.0083 0.4532 0.0193 0.4204 -0.0110 0.0140 0.0231 0.0088 0.0111 -0.0015 ( 35.48%) 0.5956* H 15 s(100.00%) 1.0000 0.0010 37. (1.97618) BD ( 1) C 13- H 16 ( 64.51%) 0.8032* C 13 s( 24.73%)p 3.04( 75.19%)d 0.00( 0.08%) 0.0000 0.4973 0.0024 -0.0007 0.1368 -0.0121 0.0825 0.0205 -0.8519 0.0066 0.0011 -0.0107 0.0007 -0.0006 0.0260 ( 35.49%) 0.5957* H 16 s(100.00%) 1.0000 0.0006 ---------------- non-Lewis ---------------------------------------------------- 38. (0.01903) BD*( 1) C 1- C 2 ( 49.16%) 0.7012* C 1 s( 31.11%)p 2.21( 68.81%)d 0.00( 0.08%) 0.0000 -0.5578 0.0017 -0.0004 0.4060 -0.0091 0.2353 -0.0060 -0.6837 -0.0194 -0.0100 0.0214 0.0116 -0.0063 -0.0086 ( 50.84%) -0.7130* C 2 s( 31.01%)p 2.22( 68.87%)d 0.00( 0.12%) 0.0000 -0.5566 0.0170 0.0019 -0.5322 -0.0190 -0.2907 -0.0126 0.5661 0.0033 -0.0096 0.0230 0.0130 -0.0060 -0.0192 39. (0.25258) BD*( 1) C 1-Br 3 ( 78.12%) 0.8839* C 1 s( 1.18%)p83.36( 98.63%)d 0.16( 0.19%) 0.0000 0.0859 0.0665 0.0058 -0.6963 0.0799 -0.3528 0.0416 -0.6067 0.0278 0.0283 0.0167 0.0086 0.0194 -0.0186 ( 21.88%) -0.4677*Br 3 s( 1.85%)p52.95( 97.92%)d 0.13( 0.23%) 0.0000 0.0000 0.0000 -0.1358 0.0064 0.0021 -0.0008 -0.0002 0.0000 0.0000 0.8285 0.0048 0.0000 0.0000 0.4119 0.0037 0.0000 0.0000 -0.3505 0.0138 0.0000 0.0316 0.0000 0.0187 0.0000 0.0095 0.0000 0.0243 0.0000 -0.0178 40. (0.02737) BD*( 1) C 1- C 6 ( 47.11%) 0.6864* C 1 s( 34.50%)p 1.90( 65.45%)d 0.00( 0.05%) 0.0000 0.5874 -0.0017 -0.0005 0.5778 0.0067 -0.4794 0.0084 -0.3010 -0.0089 -0.0165 -0.0114 0.0070 0.0005 -0.0073 ( 52.89%) -0.7273* C 6 s( 26.80%)p 2.73( 73.12%)d 0.00( 0.08%) 0.0000 0.5174 -0.0159 -0.0015 -0.6786 -0.0153 0.4180 0.0054 0.3094 0.0025 -0.0198 -0.0128 0.0109 0.0067 -0.0081 41. (0.01375) BD*( 1) C 1- C 13 ( 46.87%) 0.6846* C 1 s( 33.54%)p 1.98( 66.40%)d 0.00( 0.05%) 0.0000 0.5792 -0.0034 -0.0002 -0.0894 0.0045 0.7665 0.0065 -0.2616 -0.0065 -0.0070 -0.0007 -0.0117 -0.0164 -0.0088 ( 53.13%) -0.7289* C 13 s( 27.76%)p 2.60( 72.16%)d 0.00( 0.09%) 0.0000 0.5266 -0.0162 0.0025 0.0375 -0.0056 -0.8156 -0.0180 0.2337 0.0034 -0.0036 0.0023 -0.0145 -0.0225 -0.0108 42. (0.09156) BD*( 1) C 2-Br 3 ( 58.82%) 0.7669* C 2 s( 9.18%)p 9.88( 90.64%)d 0.02( 0.19%) 0.0000 0.3006 0.0378 -0.0002 -0.7009 0.0110 -0.3461 0.0055 -0.5425 0.0294 0.0186 0.0306 0.0140 0.0144 0.0128 ( 41.18%) -0.6417*Br 3 s( 7.00%)p13.22( 92.52%)d 0.07( 0.48%) 0.0000 0.0000 0.0000 -0.2633 0.0260 -0.0005 -0.0003 -0.0002 0.0000 0.0000 0.2757 0.0171 0.0000 0.0000 0.1278 0.0092 0.0000 0.0000 0.9119 0.0297 0.0000 0.0248 0.0000 0.0525 0.0000 0.0255 0.0000 0.0190 0.0000 0.0215 43. (0.01200) BD*( 1) C 2- H 4 ( 34.52%) 0.5875* C 2 s( 30.01%)p 2.33( 69.90%)d 0.00( 0.09%) 0.0000 -0.5479 0.0007 -0.0007 -0.2454 0.0175 0.6792 -0.0139 -0.4197 -0.0267 0.0134 -0.0048 0.0189 0.0164 0.0074 ( 65.48%) -0.8092* H 4 s(100.00%) -1.0000 -0.0026 44. (0.01085) BD*( 1) C 2- H 5 ( 34.50%) 0.5874* C 2 s( 29.82%)p 2.35( 70.09%)d 0.00( 0.09%) 0.0000 -0.5461 0.0006 -0.0008 0.4020 -0.0018 -0.5763 0.0230 -0.4540 -0.0241 0.0192 0.0135 -0.0161 0.0073 0.0060 ( 65.50%) -0.8093* H 5 s(100.00%) -1.0000 -0.0029 45. (0.00564) BD*( 1) C 6- C 7 ( 46.94%) 0.6851* C 6 s( 29.59%)p 2.38( 70.37%)d 0.00( 0.04%) 0.0000 -0.5438 0.0122 0.0016 -0.0135 -0.0136 0.8103 0.0039 -0.2157 0.0136 -0.0012 0.0009 0.0113 0.0143 0.0076 ( 53.06%) -0.7285* C 7 s( 26.83%)p 2.72( 73.11%)d 0.00( 0.06%) 0.0000 -0.5178 0.0127 -0.0025 0.0599 -0.0118 -0.8321 -0.0133 0.1862 0.0115 0.0039 -0.0003 0.0086 0.0199 0.0111 46. (0.01236) BD*( 1) C 6- H 11 ( 35.25%) 0.5937* C 6 s( 22.99%)p 3.35( 76.92%)d 0.00( 0.08%) 0.0000 -0.4794 -0.0095 -0.0013 -0.0224 -0.0138 -0.0899 0.0134 0.8719 -0.0091 0.0008 -0.0015 0.0118 -0.0008 -0.0262 ( 64.75%) -0.8047* H 11 s(100.00%) -1.0000 -0.0024 47. (0.01370) BD*( 1) C 6- H 12 ( 35.27%) 0.5939* C 6 s( 20.65%)p 3.84( 79.25%)d 0.00( 0.10%) 0.0000 -0.4542 -0.0146 -0.0015 -0.7324 -0.0069 -0.3995 0.0146 -0.3097 0.0163 -0.0220 -0.0143 -0.0147 -0.0045 0.0071 ( 64.73%) -0.8045* H 12 s(100.00%) -1.0000 -0.0029 48. (0.00564) BD*( 1) C 7- H 8 ( 37.66%) 0.6137* C 7 s( 24.28%)p 3.12( 75.64%)d 0.00( 0.09%) 0.0000 -0.4927 -0.0048 0.0005 -0.0794 -0.0088 0.1082 0.0217 -0.8590 0.0046 0.0005 -0.0042 0.0035 0.0008 -0.0288 ( 62.34%) -0.7895* H 8 s(100.00%) -1.0000 -0.0004 49. (0.00771) BD*( 1) C 7- H 9 ( 37.22%) 0.6101* C 7 s( 24.38%)p 3.10( 75.54%)d 0.00( 0.08%) 0.0000 -0.4937 -0.0045 0.0006 0.7117 -0.0122 0.4185 0.0203 0.2705 -0.0016 -0.0181 -0.0142 -0.0066 -0.0128 0.0106 ( 62.78%) -0.7923* H 9 s(100.00%) -1.0000 -0.0010 50. (0.00369) BD*( 1) C 7- H 10 ( 35.99%) 0.6000* C 7 s( 24.49%)p 3.08( 75.43%)d 0.00( 0.08%) 0.0000 -0.4949 -0.0006 0.0008 -0.6944 0.0117 0.3447 0.0095 0.3912 -0.0111 0.0133 0.0190 -0.0072 -0.0130 0.0048 ( 64.01%) -0.8000* H 10 s(100.00%) -1.0000 -0.0002 51. (0.00425) BD*( 1) C 13- H 14 ( 35.86%) 0.5988* C 13 s( 25.20%)p 2.97( 74.72%)d 0.00( 0.08%) 0.0000 -0.5020 -0.0028 0.0006 0.7649 -0.0119 -0.3463 -0.0170 -0.2036 0.0172 0.0135 0.0145 -0.0050 -0.0160 0.0118 ( 64.14%) -0.8009* H 14 s(100.00%) -1.0000 -0.0005 52. (0.00709) BD*( 1) C 13- H 15 ( 35.48%) 0.5956* C 13 s( 22.30%)p 3.48( 77.61%)d 0.00( 0.09%) 0.0000 -0.4722 -0.0072 0.0008 -0.6272 0.0083 -0.4532 -0.0193 -0.4204 0.0110 -0.0140 -0.0231 -0.0088 -0.0111 0.0015 ( 64.52%) -0.8033* H 15 s(100.00%) -1.0000 -0.0010 53. (0.00531) BD*( 1) C 13- H 16 ( 35.49%) 0.5957* C 13 s( 24.73%)p 3.04( 75.19%)d 0.00( 0.08%) 0.0000 -0.4973 -0.0024 0.0007 -0.1368 0.0121 -0.0825 -0.0205 0.8519 -0.0066 -0.0011 0.0107 -0.0007 0.0006 -0.0260 ( 64.51%) -0.8032* H 16 s(100.00%) -1.0000 -0.0006 54. (0.00780) RY ( 1) C 1 s( 21.23%)p 3.33( 70.66%)d 0.38( 8.11%) 0.0000 -0.0160 0.4597 0.0257 0.0899 0.6323 0.0476 0.3545 0.0639 0.4084 0.1782 0.1403 0.0725 0.1248 -0.0941 55. (0.00397) RY ( 2) C 1 s( 0.22%)p99.99( 95.89%)d17.81( 3.89%) 0.0000 0.0078 0.0444 0.0123 0.0032 0.2905 -0.0032 -0.8932 -0.0064 0.2767 -0.0162 0.1246 -0.1292 -0.0720 -0.0360 56. (0.00312) RY ( 3) C 1 s( 2.03%)p47.99( 97.28%)d 0.34( 0.69%) 0.0000 0.0076 0.1421 -0.0039 -0.0038 -0.6148 -0.0022 0.0331 -0.0217 0.7702 -0.0216 -0.0129 0.0791 -0.0034 0.0044 57. (0.00112) RY ( 4) C 1 s( 13.69%)p 0.06( 0.83%)d 6.24( 85.48%) 0.0000 -0.0044 0.3612 -0.0799 -0.0065 0.0774 -0.0029 0.0376 -0.0001 -0.0287 -0.5110 -0.0790 0.0061 -0.4120 0.6463 58. (0.00070) RY ( 5) C 1 s( 2.61%)p 0.57( 1.49%)d36.79( 95.91%) 0.0000 0.0018 0.1600 -0.0217 0.0184 -0.0779 0.0073 -0.0786 -0.0188 -0.0432 0.6254 -0.3245 -0.3456 0.2430 0.5331 59. (0.00057) RY ( 6) C 1 s( 0.01%)p29.01( 0.30%)d99.99( 99.69%) 0.0000 0.0012 0.0047 0.0090 0.0022 0.0093 -0.0041 -0.0448 0.0028 -0.0303 0.5036 -0.1622 0.4630 -0.7048 -0.0767 60. (0.00034) RY ( 7) C 1 s( 0.16%)p25.35( 4.04%)d99.99( 95.80%) 0.0000 0.0020 0.0199 0.0346 -0.0055 0.0752 0.0191 -0.1843 -0.0022 -0.0191 -0.1359 -0.4243 0.7201 0.4734 0.1297 61. (0.00027) RY ( 8) C 1 s( 62.79%)p 0.28( 17.58%)d 0.31( 19.63%) 0.0000 0.0015 0.6958 -0.3792 0.0049 -0.2417 0.0036 -0.1423 0.0182 -0.3111 -0.0209 -0.1316 -0.0554 0.0434 -0.4167 62. (0.00001) RY ( 9) C 1 s( 57.87%)p 0.20( 11.81%)d 0.52( 30.31%) 63. (0.00000) RY (10) C 1 s( 39.06%)p 0.02( 0.83%)d 1.54( 60.11%) 64. (0.00384) RY ( 1) C 2 s( 0.10%)p99.99( 93.94%)d59.59( 5.96%) 0.0000 0.0000 0.0316 -0.0012 0.0175 0.4775 -0.0266 -0.8425 -0.0013 0.0259 -0.1204 -0.0340 0.0392 0.2038 -0.0293 65. (0.00283) RY ( 2) C 2 s( 6.78%)p 8.63( 58.56%)d 5.11( 34.66%) 0.0000 -0.0049 0.2604 0.0043 0.0083 0.6385 0.0063 0.3949 0.0228 0.1461 0.2843 -0.0836 -0.0464 0.1720 -0.4764 66. (0.00062) RY ( 3) C 2 s( 0.30%)p 4.32( 1.29%)d99.99( 98.41%) 0.0000 -0.0034 0.0546 0.0020 0.0150 0.0060 -0.0186 -0.0512 -0.0012 0.0984 0.2506 -0.4062 0.8077 -0.3178 0.0531 67. (0.00046) RY ( 4) C 2 s( 3.09%)p28.45( 87.80%)d 2.96( 9.12%) 0.0000 0.0339 0.1255 -0.1181 -0.0217 -0.0215 -0.0166 -0.0236 0.0142 -0.9359 0.2007 -0.1696 0.0127 0.1288 -0.0734 68. (0.00019) RY ( 5) C 2 s( 66.89%)p 0.14( 9.55%)d 0.35( 23.56%) 0.0000 -0.0058 0.8001 -0.1695 0.0350 -0.2330 0.0192 -0.0706 0.0216 0.1849 0.1940 0.0142 -0.0444 0.2802 0.3424 69. (0.00013) RY ( 6) C 2 s( 1.03%)p36.94( 37.87%)d59.60( 61.11%) 0.0000 0.0008 -0.0524 0.0866 -0.0054 -0.5243 -0.0007 -0.2647 -0.0251 0.1820 0.2456 -0.3401 -0.1780 0.1538 -0.6162 70. (0.00003) RY ( 7) C 2 s( 11.56%)p 0.10( 1.18%)d 7.55( 87.26%) 71. (0.00001) RY ( 8) C 2 s( 9.19%)p 0.61( 5.62%)d 9.27( 85.19%) 72. (0.00001) RY ( 9) C 2 s( 18.79%)p 0.20( 3.80%)d 4.12( 77.40%) 73. (0.00000) RY (10) C 2 s( 82.24%)p 0.01( 0.89%)d 0.21( 16.87%) 74. (0.00230) RY ( 1)Br 3 s( 17.13%)p 1.89( 32.37%)d 2.95( 50.49%) 0.0000 0.0000 0.0000 0.0133 0.4137 0.0048 0.0039 0.0031 0.0000 0.0000 -0.0450 0.4909 0.0000 0.0000 -0.0224 0.2759 0.0000 0.0000 -0.0274 -0.0577 0.0000 0.4273 0.0000 0.2458 0.0000 0.1396 0.0000 0.2820 0.0000 -0.4037 75. (0.00104) RY ( 2)Br 3 s( 0.00%)p 1.00( 40.23%)d 1.49( 59.76%) 0.0000 0.0000 0.0000 0.0005 -0.0009 0.0035 -0.0003 -0.0003 0.0000 0.0000 -0.0054 0.2955 0.0000 0.0000 0.0074 -0.5610 0.0000 0.0000 -0.0003 -0.0132 0.0000 -0.3130 0.0000 0.2569 0.0000 -0.4723 0.0000 0.4570 0.0000 -0.0416 76. (0.00049) RY ( 3)Br 3 s( 11.26%)p 3.80( 42.77%)d 4.08( 45.98%) 0.0000 0.0000 0.0000 0.0148 0.3344 0.0218 0.0033 0.0054 0.0000 0.0000 -0.0315 -0.1739 0.0000 0.0000 -0.0148 -0.0975 0.0000 0.0000 -0.0548 0.6194 0.0000 -0.0004 0.0000 0.4797 0.0000 0.2608 0.0000 0.0468 0.0000 0.3994 77. (0.00027) RY ( 4)Br 3 s( 19.27%)p 0.26( 4.96%)d 3.93( 75.77%) 0.0000 0.0000 0.0000 -0.0025 0.4364 0.0426 0.0190 0.0100 0.0000 0.0000 0.0132 0.2186 0.0000 0.0000 -0.0002 -0.0033 0.0000 0.0000 -0.0036 -0.0401 0.0000 0.3042 0.0000 -0.2998 0.0000 -0.5060 0.0000 -0.2456 0.0000 0.5088 78. (0.00019) RY ( 5)Br 3 s( 4.58%)p 0.48( 2.22%)d20.37( 93.21%) 0.0000 0.0000 0.0000 -0.0014 0.2107 0.0349 0.0117 0.0035 0.0000 0.0000 0.0041 0.1385 0.0000 0.0000 0.0052 -0.0248 0.0000 0.0000 0.0006 -0.0485 0.0000 -0.2578 0.0000 -0.5654 0.0000 0.4543 0.0000 0.5145 0.0000 0.2735 79. (0.00008) RY ( 6)Br 3 s( 5.41%)p 5.91( 31.95%)d11.59( 62.65%) 80. (0.00002) RY ( 7)Br 3 s( 92.03%)p 0.07( 6.47%)d 0.02( 1.50%) 81. (0.00001) RY ( 8)Br 3 s( 45.77%)p 0.79( 36.27%)d 0.39( 17.96%) 82. (0.00001) RY ( 9)Br 3 s( 1.87%)p30.02( 56.06%)d22.53( 42.07%) 83. (0.00000) RY (10)Br 3 s( 4.71%)p 9.93( 46.77%)d10.30( 48.52%) 84. (0.00000) RY (11)Br 3 s( 98.61%)p 0.00( 0.32%)d 0.01( 1.07%) 85. (0.00000) RY (12)Br 3 s( 99.34%)p 0.00( 0.42%)d 0.00( 0.24%) 86. (0.00067) RY ( 1) H 4 s(100.00%) -0.0026 1.0000 87. (0.00082) RY ( 1) H 5 s(100.00%) -0.0029 1.0000 88. (0.00373) RY ( 1) C 6 s( 0.01%)p99.99( 96.05%)d99.99( 3.94%) 0.0000 -0.0029 0.0095 -0.0016 -0.0022 -0.1173 -0.0083 -0.7706 0.0181 0.5938 0.0657 -0.0702 -0.0108 0.0991 0.1422 89. (0.00203) RY ( 2) C 6 s( 0.19%)p99.99( 86.24%)d73.31( 13.58%) 0.0000 0.0071 0.0420 -0.0060 0.0138 0.4837 0.0064 0.4586 0.0226 0.6460 -0.1806 -0.0542 -0.2190 -0.0096 0.2283 90. (0.00068) RY ( 3) C 6 s( 26.91%)p 0.98( 26.26%)d 1.74( 46.84%) 0.0000 0.0100 0.5152 -0.0596 -0.0166 -0.4270 -0.0063 0.2532 0.0090 0.1254 0.6061 0.0272 -0.2589 -0.0125 0.1820 91. (0.00041) RY ( 4) C 6 s( 53.64%)p 0.86( 45.94%)d 0.01( 0.42%) 0.0000 -0.0084 0.7122 -0.1708 -0.0301 0.5564 0.0010 -0.2808 0.0118 -0.2644 -0.0441 -0.0119 0.0174 0.0375 -0.0206 92. (0.00018) RY ( 5) C 6 s( 0.96%)p 4.81( 4.62%)d98.25( 94.42%) 0.0000 0.0025 0.0870 -0.0451 0.0034 0.0194 -0.0106 0.1369 -0.0115 0.1638 0.1988 -0.5035 0.7643 -0.2566 -0.0353 93. (0.00013) RY ( 6) C 6 s( 18.22%)p 1.34( 24.45%)d 3.15( 57.33%) 0.0000 0.0080 0.3106 -0.2927 0.0291 -0.4761 -0.0133 0.1165 -0.0025 0.0565 -0.6617 -0.2677 0.0051 0.2513 -0.0230 94. (0.00006) RY ( 7) C 6 s( 0.09%)p65.11( 5.68%)d99.99( 94.23%) 95. (0.00003) RY ( 8) C 6 s( 34.27%)p 0.13( 4.54%)d 1.79( 61.19%) 96. (0.00000) RY ( 9) C 6 s( 2.60%)p 1.11( 2.89%)d36.34( 94.51%) 97. (0.00000) RY (10) C 6 s( 63.07%)p 0.06( 3.68%)d 0.53( 33.25%) 98. (0.00246) RY ( 1) C 7 s( 3.03%)p30.87( 93.39%)d 1.19( 3.59%) 0.0000 -0.0141 0.1717 0.0237 0.0205 0.6789 -0.0037 -0.3242 -0.0169 -0.6059 0.1234 0.0284 -0.1129 -0.0178 0.0825 99. (0.00180) RY ( 2) C 7 s( 0.04%)p99.99( 89.47%)d99.99( 10.50%) 0.0000 -0.0036 0.0186 -0.0003 0.0118 0.6575 0.0036 0.1136 0.0077 0.6702 0.2145 0.0047 0.1693 -0.0025 -0.1740 100. (0.00024) RY ( 3) C 7 s( 6.63%)p13.43( 89.09%)d 0.64( 4.28%) 0.0000 -0.0139 0.2461 -0.0748 -0.0037 -0.1417 0.0325 -0.8738 -0.0077 0.3257 -0.1847 -0.0012 0.0525 0.0769 -0.0024 101. (0.00014) RY ( 4) C 7 s( 49.60%)p 0.12( 5.90%)d 0.90( 44.50%) 0.0000 0.0051 0.6304 0.3139 -0.0076 0.0425 -0.0062 0.2283 0.0093 -0.0696 -0.5212 0.0203 0.2325 -0.1600 -0.3055 102. (0.00001) RY ( 5) C 7 s( 24.96%)p 0.21( 5.25%)d 2.80( 69.80%) 103. (0.00001) RY ( 6) C 7 s( 4.67%)p 0.83( 3.88%)d19.59( 91.45%) 104. (0.00000) RY ( 7) C 7 s( 18.15%)p 0.13( 2.28%)d 4.38( 79.57%) 105. (0.00000) RY ( 8) C 7 s( 16.43%)p 0.13( 2.21%)d 4.95( 81.35%) 106. (0.00000) RY ( 9) C 7 s( 16.65%)p 0.44( 7.26%)d 4.57( 76.08%) 107. (0.00000) RY (10) C 7 s( 59.87%)p 0.03( 1.56%)d 0.64( 38.57%) 108. (0.00064) RY ( 1) H 8 s(100.00%) -0.0004 1.0000 109. (0.00088) RY ( 1) H 9 s(100.00%) -0.0010 1.0000 110. (0.00046) RY ( 1) H 10 s(100.00%) -0.0002 1.0000 111. (0.00110) RY ( 1) H 11 s(100.00%) -0.0024 1.0000 112. (0.00127) RY ( 1) H 12 s(100.00%) -0.0029 1.0000 113. (0.00396) RY ( 1) C 13 s( 1.35%)p70.95( 95.79%)d 2.12( 2.86%) 0.0000 0.0012 0.1157 0.0104 0.0196 0.7657 -0.0115 -0.0527 -0.0171 -0.6067 -0.1048 0.0033 0.0822 -0.0093 -0.1036 114. (0.00094) RY ( 2) C 13 s( 0.77%)p99.99( 90.52%)d11.33( 8.71%) 0.0000 0.0040 0.0869 0.0110 0.0065 0.5835 -0.0019 0.3153 0.0138 0.6820 -0.0749 -0.1023 -0.2147 0.0276 0.1556 115. (0.00040) RY ( 3) C 13 s( 36.87%)p 1.57( 58.03%)d 0.14( 5.10%) 0.0000 -0.0143 0.6000 0.0924 -0.0096 -0.1937 -0.0303 0.7049 0.0056 -0.2120 0.1215 0.1135 -0.0344 -0.1488 -0.0023 116. (0.00015) RY ( 4) C 13 s( 33.89%)p 0.79( 26.78%)d 1.16( 39.33%) 0.0000 0.0100 0.5324 0.2352 0.0051 -0.0703 0.0249 -0.5118 0.0056 0.0140 -0.1740 -0.2526 -0.4406 -0.3011 0.1200 117. (0.00006) RY ( 5) C 13 s( 11.04%)p 1.30( 14.33%)d 6.76( 74.63%) 118. (0.00002) RY ( 6) C 13 s( 15.86%)p 0.03( 0.53%)d 5.27( 83.61%) 119. (0.00001) RY ( 7) C 13 s( 1.94%)p 2.24( 4.36%)d48.20( 93.70%) 120. (0.00000) RY ( 8) C 13 s( 25.52%)p 0.25( 6.38%)d 2.67( 68.10%) 121. (0.00000) RY ( 9) C 13 s( 60.36%)p 0.01( 0.90%)d 0.64( 38.73%) 122. (0.00000) RY (10) C 13 s( 12.40%)p 0.22( 2.70%)d 6.85( 84.90%) 123. (0.00071) RY ( 1) H 14 s(100.00%) -0.0005 1.0000 124. (0.00062) RY ( 1) H 15 s(100.00%) -0.0010 1.0000 125. (0.00048) RY ( 1) H 16 s(100.00%) -0.0006 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 =============================================================================== 21. LP ( 2)Br 3 -- -- 89.9 297.5 -- -- -- -- 22. BD ( 1) C 1- C 2 40.2 209.2 35.1 209.7 5.2 134.6 28.9 5.1 23. BD ( 1) C 1-Br 3 99.1 207.3 126.2 206.9 27.1 107.2 26.4 26.4 24. BD ( 1) C 1- C 6 111.4 323.4 112.1 320.9 2.5 69.0 147.2 3.6 25. BD ( 1) C 1- C 13 107.4 94.9 108.5 96.8 2.1 73.8 272.8 2.3 26. BD ( 1) C 2-Br 3 137.9 205.9 126.6 206.2 11.2 20.2 25.1 21.9 29. BD ( 1) C 6- C 7 76.1 273.0 75.2 271.5 1.8 -- -- -- 30. BD ( 1) C 6- H 11 171.8 73.7 173.1 78.7 1.5 -- -- -- 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 20. LP ( 1)Br 3 39. BD*( 1) C 1-Br 3 1.21 0.63 0.025 20. LP ( 1)Br 3 54. RY ( 1) C 1 0.55 1.61 0.026 21. LP ( 2)Br 3 43. BD*( 1) C 2- H 4 1.38 0.77 0.029 21. LP ( 2)Br 3 44. BD*( 1) C 2- H 5 1.33 0.77 0.028 21. LP ( 2)Br 3 49. BD*( 1) C 7- H 9 0.71 0.79 0.021 21. LP ( 2)Br 3 64. RY ( 1) C 2 0.50 1.19 0.022 22. BD ( 1) C 1- C 2 40. BD*( 1) C 1- C 6 0.53 1.04 0.021 22. BD ( 1) C 1- C 2 46. BD*( 1) C 6- H 11 0.80 1.11 0.027 22. BD ( 1) C 1- C 2 53. BD*( 1) C 13- H 16 0.90 1.11 0.028 22. BD ( 1) C 1- C 2 74. RY ( 1)Br 3 0.79 1.18 0.027 22. BD ( 1) C 1- C 2 88. RY ( 1) C 6 1.31 1.46 0.039 22. BD ( 1) C 1- C 2 113. RY ( 1) C 13 1.26 1.40 0.038 23. BD ( 1) C 1-Br 3 39. BD*( 1) C 1-Br 3 0.85 0.26 0.013 23. BD ( 1) C 1-Br 3 42. BD*( 1) C 2-Br 3 23.75 0.34 0.081 23. BD ( 1) C 1-Br 3 43. BD*( 1) C 2- H 4 0.69 0.82 0.021 23. BD ( 1) C 1-Br 3 44. BD*( 1) C 2- H 5 0.85 0.82 0.023 23. BD ( 1) C 1-Br 3 47. BD*( 1) C 6- H 12 1.93 0.79 0.035 23. BD ( 1) C 1-Br 3 52. BD*( 1) C 13- H 15 2.19 0.79 0.037 23. BD ( 1) C 1-Br 3 65. RY ( 2) C 2 2.48 1.36 0.052 23. BD ( 1) C 1-Br 3 76. RY ( 3)Br 3 0.74 0.90 0.023 24. BD ( 1) C 1- C 6 38. BD*( 1) C 1- C 2 0.51 0.98 0.020 24. BD ( 1) C 1- C 6 41. BD*( 1) C 1- C 13 0.55 0.99 0.021 24. BD ( 1) C 1- C 6 44. BD*( 1) C 2- H 5 1.15 1.06 0.031 24. BD ( 1) C 1- C 6 45. BD*( 1) C 6- C 7 0.58 1.00 0.021 24. BD ( 1) C 1- C 6 50. BD*( 1) C 7- H 10 0.62 1.10 0.023 24. BD ( 1) C 1- C 6 51. BD*( 1) C 13- H 14 0.86 1.06 0.027 24. BD ( 1) C 1- C 6 64. RY ( 1) C 2 0.88 1.48 0.032 24. BD ( 1) C 1- C 6 98. RY ( 1) C 7 0.82 1.44 0.031 24. BD ( 1) C 1- C 6 113. RY ( 1) C 13 1.05 1.35 0.034 25. BD ( 1) C 1- C 13 40. BD*( 1) C 1- C 6 0.67 1.00 0.023 25. BD ( 1) C 1- C 13 43. BD*( 1) C 2- H 4 1.26 1.06 0.033 25. BD ( 1) C 1- C 13 45. BD*( 1) C 6- C 7 1.65 1.00 0.036 25. BD ( 1) C 1- C 13 64. RY ( 1) C 2 1.03 1.49 0.035 25. BD ( 1) C 1- C 13 88. RY ( 1) C 6 1.25 1.41 0.038 26. BD ( 1) C 2-Br 3 39. BD*( 1) C 1-Br 3 13.41 0.38 0.064 26. BD ( 1) C 2-Br 3 57. RY ( 4) C 1 0.56 2.29 0.032 27. BD ( 1) C 2- H 4 39. BD*( 1) C 1-Br 3 0.51 0.43 0.013 27. BD ( 1) C 2- H 4 41. BD*( 1) C 1- C 13 2.89 0.93 0.046 27. BD ( 1) C 2- H 4 56. RY ( 3) C 1 1.09 1.36 0.034 28. BD ( 1) C 2- H 5 39. BD*( 1) C 1-Br 3 0.52 0.43 0.013 28. BD ( 1) C 2- H 5 40. BD*( 1) C 1- C 6 3.09 0.93 0.048 28. BD ( 1) C 2- H 5 55. RY ( 2) C 1 1.08 1.50 0.036 29. BD ( 1) C 6- C 7 40. BD*( 1) C 1- C 6 0.58 0.91 0.021 29. BD ( 1) C 6- C 7 41. BD*( 1) C 1- C 13 2.34 0.91 0.041 29. BD ( 1) C 6- C 7 46. BD*( 1) C 6- H 11 0.63 0.98 0.022 29. BD ( 1) C 6- C 7 47. BD*( 1) C 6- H 12 0.66 0.94 0.022 29. BD ( 1) C 6- C 7 56. RY ( 3) C 1 0.78 1.34 0.029 30. BD ( 1) C 6- H 11 38. BD*( 1) C 1- C 2 3.82 0.85 0.051 30. BD ( 1) C 6- H 11 39. BD*( 1) C 1-Br 3 3.64 0.36 0.032 30. BD ( 1) C 6- H 11 48. BD*( 1) C 7- H 8 2.27 0.95 0.041 30. BD ( 1) C 6- H 11 55. RY ( 2) C 1 0.52 1.43 0.024 30. BD ( 1) C 6- H 11 99. RY ( 2) C 7 0.53 1.34 0.024 31. BD ( 1) C 6- H 12 38. BD*( 1) C 1- C 2 0.82 0.84 0.023 31. BD ( 1) C 6- H 12 39. BD*( 1) C 1-Br 3 16.13 0.36 0.068 31. BD ( 1) C 6- H 12 49. BD*( 1) C 7- H 9 2.43 0.95 0.043 31. BD ( 1) C 6- H 12 54. RY ( 1) C 1 0.51 1.35 0.023 31. BD ( 1) C 6- H 12 99. RY ( 2) C 7 0.97 1.34 0.032 32. BD ( 1) C 7- H 8 46. BD*( 1) C 6- H 11 2.56 0.90 0.043 32. BD ( 1) C 7- H 8 89. RY ( 2) C 6 0.64 1.47 0.027 33. BD ( 1) C 7- H 9 47. BD*( 1) C 6- H 12 2.65 0.87 0.043 33. BD ( 1) C 7- H 9 89. RY ( 2) C 6 0.54 1.47 0.025 34. BD ( 1) C 7- H 10 40. BD*( 1) C 1- C 6 4.47 0.83 0.054 35. BD ( 1) C 13- H 14 39. BD*( 1) C 1-Br 3 0.83 0.38 0.016 35. BD ( 1) C 13- H 14 40. BD*( 1) C 1- C 6 3.46 0.88 0.049 36. BD ( 1) C 13- H 15 39. BD*( 1) C 1-Br 3 14.39 0.37 0.065 37. BD ( 1) C 13- H 16 38. BD*( 1) C 1- C 2 3.49 0.86 0.049 37. BD ( 1) C 13- H 16 39. BD*( 1) C 1-Br 3 2.21 0.37 0.026 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C5H10Br) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.49585 2. CR ( 1) C 2 1.99999 -10.45936 3. CR ( 1)Br 3 2.00000 -50.79602 4. CR ( 2)Br 3 2.00000 -475.21012 5. CR ( 3)Br 3 1.99986 -27.99836 6. CR ( 4)Br 3 2.00000 -23.74043 7. CR ( 5)Br 3 1.99998 -39.62800 8. CR ( 6)Br 3 2.00000 -23.73397 9. CR ( 7)Br 3 1.99999 -39.62512 10. CR ( 8)Br 3 2.00000 -23.73955 11. CR ( 9)Br 3 1.99999 -39.62763 12. CR (10)Br 3 1.99999 -2.86738 13. CR (11)Br 3 1.99999 -2.87247 14. CR (12)Br 3 2.00000 -2.86654 15. CR (13)Br 3 2.00000 -2.86735 16. CR (14)Br 3 2.00000 -2.87018 17. CR ( 1) C 6 1.99999 -10.39006 18. CR ( 1) C 7 1.99999 -10.34333 19. CR ( 1) C 13 1.99999 -10.38355 20. LP ( 1)Br 3 1.99735 -0.91444 39(g),54(v) 21. LP ( 2)Br 3 1.98373 -0.49194 43(v),44(v),49(r),64(v) 22. BD ( 1) C 1- C 2 1.98709 -0.82991 88(v),113(v),53(v),46(v) 74(v),40(g) 23. BD ( 1) C 1-Br 3 1.89187 -0.54303 42(g),65(v),52(v),47(v) 39(g),44(v),76(g),43(v) 24. BD ( 1) C 1- C 6 1.98448 -0.78141 44(v),113(v),64(v),51(v) 98(v),50(v),45(g),41(g) 38(g) 25. BD ( 1) C 1- C 13 1.98696 -0.78354 45(v),43(v),88(v),64(v) 40(g) 26. BD ( 1) C 2-Br 3 1.94218 -0.66655 39(g),57(v) 27. BD ( 1) C 2- H 4 1.98671 -0.72166 41(v),56(v),39(v) 28. BD ( 1) C 2- H 5 1.98697 -0.72116 40(v),55(v),39(v) 29. BD ( 1) C 6- C 7 1.98776 -0.69965 41(v),56(v),47(g),46(g) 40(g) 30. BD ( 1) C 6- H 11 1.95903 -0.65113 38(v),39(v),48(v),99(v) 55(v) 31. BD ( 1) C 6- H 12 1.90881 -0.64737 39(v),49(v),99(v),38(v) 54(v) 32. BD ( 1) C 7- H 8 1.98930 -0.62811 46(v),89(v) 33. BD ( 1) C 7- H 9 1.98734 -0.62611 47(v),89(v) 34. BD ( 1) C 7- H 10 1.98468 -0.61861 40(v) 35. BD ( 1) C 13- H 14 1.98268 -0.66414 40(v),39(v) 36. BD ( 1) C 13- H 15 1.92898 -0.65737 39(v) 37. BD ( 1) C 13- H 16 1.97618 -0.66004 38(v),39(v) ------ non-Lewis ---------------------------------- 38. BD*( 1) C 1- C 2 0.01903 0.19678 39. BD*( 1) C 1-Br 3 0.25258 -0.28777 40. BD*( 1) C 1- C 6 0.02737 0.21316 41. BD*( 1) C 1- C 13 0.01375 0.20653 42. BD*( 1) C 2-Br 3 0.09156 -0.19816 43. BD*( 1) C 2- H 4 0.01200 0.27755 44. BD*( 1) C 2- H 5 0.01085 0.27526 45. BD*( 1) C 6- C 7 0.00564 0.21378 46. BD*( 1) C 6- H 11 0.01236 0.27624 47. BD*( 1) C 6- H 12 0.01370 0.24265 48. BD*( 1) C 7- H 8 0.00564 0.29965 49. BD*( 1) C 7- H 9 0.00771 0.30229 50. BD*( 1) C 7- H 10 0.00369 0.32095 51. BD*( 1) C 13- H 14 0.00425 0.27906 52. BD*( 1) C 13- H 15 0.00709 0.24801 53. BD*( 1) C 13- H 16 0.00531 0.28039 54. RY ( 1) C 1 0.00780 0.70002 55. RY ( 2) C 1 0.00397 0.78166 56. RY ( 3) C 1 0.00312 0.64327 57. RY ( 4) C 1 0.00112 1.62838 58. RY ( 5) C 1 0.00070 2.03077 59. RY ( 6) C 1 0.00057 1.71379 60. RY ( 7) C 1 0.00034 1.96683 61. RY ( 8) C 1 0.00027 1.63160 62. RY ( 9) C 1 0.00001 2.47606 63. RY (10) C 1 0.00000 2.76440 64. RY ( 1) C 2 0.00384 0.70166 65. RY ( 2) C 2 0.00283 0.81538 66. RY ( 3) C 2 0.00062 1.75935 67. RY ( 4) C 2 0.00046 0.54857 68. RY ( 5) C 2 0.00019 1.20880 69. RY ( 6) C 2 0.00013 1.20561 70. RY ( 7) C 2 0.00003 1.84611 71. RY ( 8) C 2 0.00001 1.69385 72. RY ( 9) C 2 0.00001 1.84325 73. RY (10) C 2 0.00000 3.58811 74. RY ( 1)Br 3 0.00230 0.34973 75. RY ( 2)Br 3 0.00104 0.34437 76. RY ( 3)Br 3 0.00049 0.36104 77. RY ( 4)Br 3 0.00027 0.57227 78. RY ( 5)Br 3 0.00019 0.44167 79. RY ( 6)Br 3 0.00008 2.20280 80. RY ( 7)Br 3 0.00002 4.59320 81. RY ( 8)Br 3 0.00001 0.68019 82. RY ( 9)Br 3 0.00001 0.50038 83. RY (10)Br 3 0.00000 0.71163 84. RY (11)Br 3 0.00000 36.89733 85. RY (12)Br 3 0.00000 39.88408 86. RY ( 1) H 4 0.00067 0.46336 87. RY ( 1) H 5 0.00082 0.41635 88. RY ( 1) C 6 0.00373 0.62780 89. RY ( 2) C 6 0.00203 0.84269 90. RY ( 3) C 6 0.00068 1.40617 91. RY ( 4) C 6 0.00041 0.94837 92. RY ( 5) C 6 0.00018 1.65040 93. RY ( 6) C 6 0.00013 1.71813 94. RY ( 7) C 6 0.00006 1.84413 95. RY ( 8) C 6 0.00003 2.62231 96. RY ( 9) C 6 0.00000 1.68526 97. RY (10) C 6 0.00000 3.00236 98. RY ( 1) C 7 0.00246 0.66210 99. RY ( 2) C 7 0.00180 0.69213 100. RY ( 3) C 7 0.00024 0.51323 101. RY ( 4) C 7 0.00014 1.70803 102. RY ( 5) C 7 0.00001 1.69068 103. RY ( 6) C 7 0.00001 1.77015 104. RY ( 7) C 7 0.00000 1.76402 105. RY ( 8) C 7 0.00000 2.00553 106. RY ( 9) C 7 0.00000 2.17342 107. RY (10) C 7 0.00000 3.08670 108. RY ( 1) H 8 0.00064 0.54333 109. RY ( 1) H 9 0.00088 0.53849 110. RY ( 1) H 10 0.00046 0.50914 111. RY ( 1) H 11 0.00110 0.49552 112. RY ( 1) H 12 0.00127 0.50620 113. RY ( 1) C 13 0.00396 0.57293 114. RY ( 2) C 13 0.00094 0.62274 115. RY ( 3) C 13 0.00040 0.77061 116. RY ( 4) C 13 0.00015 1.40228 117. RY ( 5) C 13 0.00006 1.74475 118. RY ( 6) C 13 0.00002 2.07705 119. RY ( 7) C 13 0.00001 1.77530 120. RY ( 8) C 13 0.00000 1.67496 121. RY ( 9) C 13 0.00000 3.06725 122. RY (10) C 13 0.00000 2.01635 123. RY ( 1) H 14 0.00071 0.49370 124. RY ( 1) H 15 0.00062 0.49633 125. RY ( 1) H 16 0.00048 0.49329 ------------------------------- Total Lewis 73.45187 ( 99.2593%) Valence non-Lewis 0.49254 ( 0.6656%) Rydberg non-Lewis 0.05559 ( 0.0751%) ------------------------------- Total unit 1 74.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE LONE 3 2 END BOND S 1 2 S 1 3 S 1 6 S 1 13 S 2 3 S 2 4 S 2 5 S 6 7 S 6 11 S 6 12 S 7 8 S 7 9 S 7 10 S 13 14 S 13 15 S 13 16 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2524442 words of 99940704 available 57 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 57 bonding pattern(s); 2 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Reference 1: rho*=0.84579, f(w)=0.94318 converged after 107 iterations Reference 2: rho*=0.54813, f(w)=0.92560 converged after 57 iterations Multi-ref( 2): D(W)=0.03969, F(W)=0.04724 converged after 223 iterations 1 reference structure has low weight (<35.0% of 54.8%); discarded fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 2 1.00000 0.54813 0.02930 0.92560 0.93711 0.93711 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 1 0 0 1 0 0 0 0 0 0 1 0 0 0 2. C 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 3. Br 1 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 4. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6. C 1 0 0 0 0 0 1 0 0 0 1 1 0 0 0 0 7. C 0 0 0 0 0 1 0 1 1 1 0 0 0 0 0 0 8. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 12. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 13. C 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 14. H 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 15. H 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 16. H 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 74.94 2 (2) 7.57 C 1- C 2, ( C 1-Br 3), ( C 2-Br 3), Br 3 3 4.20 ( C 1-Br 3), C 1- C 6, ( C 6- H 12), Br 3 4 3.58 ( C 1-Br 3), C 1- C 13, ( C 13- H 15), Br 3 5 1.27 ( C 1-Br 3), C 1- C 6, ( C 6- H 11), Br 3 6 0.77 ( C 1-Br 3), C 1- C 13, ( C 13- H 16), Br 3 7 0.64 ( C 1- C 6), C 1- C 13, ( C 13- H 14), C 6 8 0.62 C 1- C 2, ( C 1- C 6), ( C 2- H 5), H 5 9 0.59 C 2-Br 3, ( C 2- H 4), (Br 3), H 4 10 0.58 C 6- C 7, ( C 6- H 11), ( C 7- H 8), H 11 11 0.57 C 6- C 7, ( C 6- H 12), ( C 7- H 9), H 12 12 0.53 ( C 1- C 6), C 6- C 7, ( C 7- H 10), C 1 13 0.50 ( C 1- C 2), C 1- C 6, ( C 6- H 11), C 2 14 0.46 C 1- C 2, ( C 1- C 13), ( C 2- H 4), C 13 15 0.43 ( C 1-Br 3), C 1- C 13, ( C 13- H 15), H 15 16 0.43 ( C 1- C 2), C 1- C 13, ( C 13- H 16), C 2 17 0.43 C 1- C 2, ( C 1- C 6), ( C 2- H 5), C 6 18 0.42 C 1- C 6, ( C 1- C 13), ( C 6- C 7), C 13 19 0.40 C 6- C 7, ( C 6- H 12), ( C 7- H 9), H 9 20 0.39 C 1- C 6, ( C 1- C 13), ( C 6- C 7), C 7 21 0.29 C 6- C 7, ( C 6- H 11), ( C 7- H 8), H 8 22 0.15 ( C 1-Br 3), C 1- C 6, ( C 6- H 12), H 12 23 0.15 C 1- C 2, ( C 1- C 13), ( C 2- H 4), H 4 24 0.10 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0053 1.0830 0.8203 0.0000 0.0000 1.0471 0.0000 0.0000 0.0000 c --- 0.9780 0.3589 0.0000 0.0000 0.9231 0.0000 0.0000 0.0000 i --- 0.1050 0.4613 0.0000 0.0000 0.1241 0.0000 0.0000 0.0000 2. C t 1.0830 0.0093 0.9311 0.9881 0.9886 0.0000 0.0000 0.0000 0.0000 c 0.9780 --- 0.7613 0.6821 0.6821 0.0000 0.0000 0.0000 0.0000 i 0.1050 --- 0.1698 0.3060 0.3065 0.0000 0.0000 0.0000 0.0000 3. Br t 0.8203 0.9311 2.1671 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.3589 0.7613 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.4613 0.1698 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.9881 0.0000 0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.6821 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.3060 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.9886 0.0000 0.0000 0.0071 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.6821 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.3065 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 6. C t 1.0471 0.0000 0.0000 0.0000 0.0000 0.0107 1.0156 0.0000 0.0000 c 0.9231 0.0000 0.0000 0.0000 0.0000 --- 0.9312 0.0000 0.0000 i 0.1241 0.0000 0.0000 0.0000 0.0000 --- 0.0844 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.0156 0.0039 0.9913 0.9903 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.9312 --- 0.7467 0.7371 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0844 --- 0.2446 0.2531 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9913 0.0029 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7467 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2446 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9903 0.0000 0.0040 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7371 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2531 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9947 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7161 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2786 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9737 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.6864 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2873 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9467 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.6679 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2789 0.0000 0.0000 0.0000 13. C t 1.0443 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9254 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1189 0.0000 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 0.0000 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 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 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 0.0000 16. H t 0.0000 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 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 ---- ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 1.0443 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.9254 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.1189 0.0000 0.0000 0.0000 2. C t 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 3. Br t 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 4. H t 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 5. H t 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 6. C t 0.0000 0.9737 0.9467 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.6864 0.6679 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2873 0.2789 0.0000 0.0000 0.0000 0.0000 7. C t 0.9947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7161 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2786 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 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 9. H t 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 10. H t 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 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 c 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 12. H t 0.0000 0.0000 0.0072 0.0000 0.0000 0.0000 0.0000 c 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 13. C t 0.0000 0.0000 0.0000 0.0088 0.9936 0.9599 0.9880 c 0.0000 0.0000 0.0000 --- 0.7126 0.6810 0.7012 i 0.0000 0.0000 0.0000 --- 0.2810 0.2788 0.2868 14. H t 0.0000 0.0000 0.0000 0.9936 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7126 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2810 --- 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.9599 0.0000 0.0043 0.0000 c 0.0000 0.0000 0.0000 0.6810 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.2788 0.0000 --- 0.0000 16. H t 0.0000 0.0000 0.0000 0.9880 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7012 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.2868 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9947 3.1854 0.8093 2. C 3.9907 3.1035 0.8872 3. Br 1.7513 1.1202 0.6312 4. H 0.9881 0.6821 0.3060 5. H 0.9886 0.6821 0.3065 6. C 3.9831 3.2085 0.7746 7. C 3.9919 3.1312 0.8607 8. H 0.9913 0.7467 0.2446 9. H 0.9903 0.7371 0.2531 10. H 0.9947 0.7161 0.2786 11. H 0.9737 0.6864 0.2873 12. H 0.9467 0.6679 0.2789 13. C 3.9858 3.0203 0.9655 14. H 0.9936 0.7126 0.2810 15. H 0.9599 0.6810 0.2788 16. H 0.9880 0.7012 0.2868 $NRTSTR STR ! Wgt = 74.94% LONE 3 2 END BOND S 1 2 S 1 3 S 1 6 S 1 13 S 2 3 S 2 4 S 2 5 S 6 7 S 6 11 S 6 12 S 7 8 S 7 9 S 7 10 S 13 14 S 13 15 S 13 16 END END $END Maximum scratch memory used by NBO was 2981846 words (22.75 MB) Maximum scratch memory used by G09NBO was 88066 words (0.67 MB) Read Unf file /scratch/webmo-13362/352200/Gau-26451.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C5H10Br(1+) NAtoms= 16 NBasis= 125 NBsUse= 125 ICharg= 1 Multip= 1 NE= 74 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= 16 LenBuf= 4000 N= 16 0 0 0 0 Recovered energy= -2767.97104120 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\C5H10Br1(1+)\BESSELMAN\26-Mar- 2019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connecti vity\\C5H10Br(1+)\\1,1\C\C,1,1.467413475\Br,1,2.323116137,2,58.9281528 2\H,2,1.086200107,1,118.414713,3,106.4163774,0\H,2,1.08754454,1,117.92 23676,3,-106.6243113,0\C,1,1.493354288,2,121.6676442,3,-96.02792246,0\ C,6,1.529636773,1,119.271916,2,15.28884164,0\H,7,1.094562429,6,112.529 8344,1,-61.59606713,0\H,7,1.094179018,6,111.357259,1,61.12724523,0\H,7 ,1.092689741,6,108.9603924,1,179.748151,0\H,6,1.096972911,1,108.329108 5,2,144.3490141,0\H,6,1.107908822,1,102.470857,2,-106.1839158,0\C,1,1. 490822908,2,118.8017197,3,94.77771414,0\H,13,1.091846066,1,113.1500173 ,2,-23.62222167,0\H,13,1.103043212,1,106.3145208,2,94.26867815,0\H,13, 1.092937912,1,112.1349199,2,-149.1243815,0\\Version=EM64L-G09RevD.01\S tate=1-A\HF=-2767.9710412\RMSD=3.386e-09\Dipole=-1.4183529,-0.2650769, -0.4923035\Quadrupole=0.3118346,-0.2568013,-0.0550333,0.3718963,2.0678 239,-0.3954817\PG=C01 [X(C5H10Br1)]\\@ IT IS A PROFOUNDLY ERRONEOUS TRUISM ... THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 1 minutes 13.4 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 26 05:29:03 2019.