Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/510000/Gau-1675.inp" -scrdir="/scratch/webmo-13362/510000/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1676. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 26-Jul-2020 ****************************************** %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=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=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=2103,126=1/1,12; 99/5=1,9=1/99; -------------------------- C4H8Br tertiary radical Cs -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 Br 7 B7 2 A6 1 D5 0 H 7 B8 2 A7 1 D6 0 H 7 B9 2 A8 1 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.49719 B2 1.49719 B3 1.09491 B4 1.10218 B5 1.09682 B6 1.43197 B7 2.16319 B8 1.08693 B9 1.08693 B10 1.09491 B11 1.09682 B12 1.10218 A1 118.42868 A2 112.10693 A3 110.37141 A4 111.45757 A5 119.92667 A6 108.39044 A7 116.49231 A8 116.49231 A9 112.10693 A10 111.45757 A11 110.37141 D1 168.29855 D2 -72.34834 D3 46.202 D4 -165.06158 D5 82.41832 D6 -166.39886 D7 -28.7645 D8 -168.29855 D9 -46.202 D10 72.34834 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 1.497195 3 6 0 1.316649 0.000000 2.209956 4 1 0 1.206123 0.205736 3.279670 5 1 0 1.803212 -0.984600 2.117081 6 1 0 2.005838 0.736794 1.779654 7 6 0 -1.199096 -0.319916 2.211593 8 35 0 -1.376602 -2.473214 2.317347 9 1 0 -1.208305 -0.085607 3.272927 10 1 0 -2.136829 -0.085607 1.714428 11 1 0 -0.993335 0.205736 -0.412055 12 1 0 0.706511 0.736794 -0.401229 13 1 0 0.313311 -0.984600 -0.383675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497195 0.000000 3 C 2.572444 1.497195 0.000000 4 H 3.500470 2.162007 1.094911 0.000000 5 H 2.950092 2.145989 1.102183 1.767775 0.000000 6 H 2.780903 2.155466 1.096817 1.780903 1.765818 7 C 2.536005 1.431972 2.536005 2.683687 3.076458 8 Br 3.658130 2.946942 3.658130 3.843605 3.516717 9 H 3.489897 2.149548 2.740918 2.431952 3.348643 10 H 2.740918 2.149548 3.489897 3.702727 4.061310 11 H 1.094911 2.162007 3.500470 4.297260 3.953998 12 H 1.096817 2.155466 2.780903 3.752419 3.241579 13 H 1.102183 2.145989 2.950092 3.953998 2.910942 6 7 8 9 10 6 H 0.000000 7 C 3.402177 0.000000 8 Br 4.694056 2.163189 0.000000 9 H 3.638259 1.086930 2.577232 0.000000 10 H 4.224013 1.086930 2.577232 1.814132 0.000000 11 H 3.752419 2.683687 3.843605 3.702727 2.431952 12 H 2.538602 3.402177 4.694056 4.224013 3.638259 13 H 3.241579 3.076458 3.516717 4.061310 3.348643 11 12 13 11 H 0.000000 12 H 1.780903 0.000000 13 H 1.767775 1.765818 0.000000 Stoichiometry C4H8Br(2) Framework group CS[SG(C2Br),X(C2H8)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.324438 -1.561652 1.286222 2 6 0 -1.324438 -0.795346 -0.000000 3 6 0 -1.324438 -1.561652 -1.286222 4 1 0 -1.530174 -0.919191 -2.148630 5 1 0 -0.339838 -2.027189 -1.455471 6 1 0 -2.061232 -2.373967 -1.269301 7 6 0 -1.004522 0.600432 0.000000 8 35 0 1.148776 0.807053 0.000000 9 1 0 -1.238831 1.151564 -0.907066 10 1 0 -1.238831 1.151564 0.907066 11 1 0 -1.530174 -0.919191 2.148630 12 1 0 -2.061232 -2.373967 1.269301 13 1 0 -0.339838 -2.027189 1.455471 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7785385 1.4996612 1.3811576 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 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 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 **** 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 8 1.00 0.000000000000 0.5743000000D+06 0.2106827531D-03 0.8907000000D+05 0.1612717209D-02 0.2021000000D+05 0.8360109593D-02 0.5736000000D+04 0.3402755882D-01 0.1899000000D+04 0.1085150006D+00 0.6987000000D+03 0.2673969444D+00 0.2778000000D+03 0.4295672215D+00 0.1152000000D+03 0.2869931170D+00 S 2 1.00 0.000000000000 0.3597000000D+02 0.2777729144D+00 0.1550000000D+02 0.7470576360D+00 S 1 1.00 0.000000000000 0.4771000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2077000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.4211000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1610000000D+00 0.1000000000D+01 P 6 1.00 0.000000000000 0.4406000000D+04 0.1395526229D-02 0.1042000000D+04 0.1237482833D-01 0.3321000000D+03 0.6101752413D-01 0.1219000000D+03 0.2267755466D+00 0.4924000000D+02 0.4059758745D+00 0.2116000000D+02 0.4506923223D+00 P 3 1.00 0.000000000000 0.8836000000D+01 0.2920185849D+00 0.3829000000D+01 0.5302208617D+00 0.1643000000D+01 0.2752874045D+00 P 1 1.00 0.000000000000 0.4650000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1427000000D+00 0.1000000000D+01 D 5 1.00 0.000000000000 0.1084000000D+03 0.2158793714D-01 0.3071000000D+02 0.1341760360D+00 0.1066000000D+02 0.3678706466D+00 0.3851000000D+01 0.4918952062D+00 0.1317000000D+01 0.2683219787D+00 D 1 1.00 0.000000000000 0.3380000000D+00 0.1000000000D+01 **** 9 0 S 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 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 67 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 67 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 34 alpha electrons 33 beta electrons nuclear repulsion energy 310.4390206242 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 7.53D-04 NBF= 67 39 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 67 39 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Alpha Orbitals: 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') 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') Beta Orbitals: 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") 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') The electronic state of the initial guess is 2-A'. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=27369738. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -2728.91259383 A.U. after 15 cycles NFock= 15 Conv=0.79D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, after 0.7500 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: 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') 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') Beta Orbitals: 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") 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') The electronic state is 2-A'. Alpha occ. eigenvalues -- -482.87149 -61.83377 -56.35485 -56.35086 -56.35072 Alpha occ. eigenvalues -- -10.23653 -10.22739 -10.19433 -10.19432 -8.54528 Alpha occ. eigenvalues -- -6.49930 -6.48669 -6.48630 -2.61450 -2.61131 Alpha occ. eigenvalues -- -2.61100 -2.60129 -2.60129 -0.83613 -0.74455 Alpha occ. eigenvalues -- -0.70927 -0.68059 -0.55421 -0.47636 -0.46525 Alpha occ. eigenvalues -- -0.45159 -0.40215 -0.39363 -0.38135 -0.36770 Alpha occ. eigenvalues -- -0.35509 -0.25972 -0.25657 -0.20150 Alpha virt. eigenvalues -- -0.00001 0.08030 0.12486 0.12621 0.14161 Alpha virt. eigenvalues -- 0.14848 0.16050 0.17217 0.19983 0.20619 Alpha virt. eigenvalues -- 0.28023 0.29606 0.30373 0.43414 0.45426 Alpha virt. eigenvalues -- 0.47503 0.48468 0.48847 0.50210 0.51309 Alpha virt. eigenvalues -- 0.51751 0.52908 0.53353 0.56858 0.61011 Alpha virt. eigenvalues -- 0.62981 0.65420 0.73205 0.74029 0.76213 Alpha virt. eigenvalues -- 0.76625 0.81048 0.85342 0.86285 0.87125 Alpha virt. eigenvalues -- 0.89682 0.91485 0.93277 0.94185 0.96232 Alpha virt. eigenvalues -- 1.02840 1.13797 1.20963 1.36456 1.37036 Alpha virt. eigenvalues -- 1.44491 1.45854 1.61653 1.70808 1.79694 Alpha virt. eigenvalues -- 1.81394 1.85818 1.96850 1.98056 2.02817 Alpha virt. eigenvalues -- 2.07290 2.10243 2.22187 2.23094 2.25305 Alpha virt. eigenvalues -- 2.27119 2.44798 2.45560 2.52441 2.76372 Alpha virt. eigenvalues -- 2.78696 4.08762 4.26470 4.27065 4.45496 Alpha virt. eigenvalues -- 8.64452 72.92087 Beta occ. eigenvalues -- -482.87068 -61.83327 -56.35314 -56.35047 -56.35036 Beta occ. eigenvalues -- -10.23718 -10.21653 -10.19498 -10.19497 -8.54398 Beta occ. eigenvalues -- -6.49603 -6.48600 -6.48565 -2.61216 -2.60942 Beta occ. eigenvalues -- -2.60913 -2.60084 -2.60084 -0.82093 -0.73759 Beta occ. eigenvalues -- -0.70737 -0.67252 -0.54193 -0.47350 -0.46055 Beta occ. eigenvalues -- -0.43582 -0.39705 -0.39242 -0.37722 -0.36413 Beta occ. eigenvalues -- -0.33924 -0.25482 -0.25222 Beta virt. eigenvalues -- 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0.00212 95 12XZ 0.00000 0.00000 0.00000 0.00000 0.00186 96 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 9 H 1S 0.00000 -0.00001 -0.00002 0.00003 0.00015 98 2S -0.00050 -0.00006 -0.00002 0.00008 0.00045 99 10 H 1S 0.00000 -0.00001 -0.00002 0.00003 0.00015 100 2S -0.00050 -0.00006 -0.00002 0.00008 0.00045 101 11 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 102 2S -0.00000 -0.00001 -0.00001 -0.00000 0.00000 103 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 -0.00000 0.00000 0.00000 105 13 H 1S -0.00000 0.00000 -0.00000 -0.00000 0.00000 106 2S -0.00001 0.00007 0.00004 -0.00002 0.00001 96 97 98 99 100 96 12YZ 0.00094 97 9 H 1S 0.00000 0.21475 98 2S 0.00001 0.09971 0.12556 99 10 H 1S 0.00000 -0.00049 -0.00700 0.21475 100 2S 0.00001 -0.00700 -0.01869 0.09971 0.12556 101 11 H 1S 0.00000 0.00000 0.00001 -0.00000 0.00056 102 2S -0.00000 0.00000 0.00002 0.00049 0.00454 103 12 H 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000 104 2S -0.00000 -0.00000 -0.00014 0.00001 0.00001 105 13 H 1S 0.00000 -0.00000 -0.00000 0.00000 0.00001 106 2S 0.00001 -0.00000 -0.00012 0.00002 -0.00002 101 102 103 104 105 101 11 H 1S 0.21185 102 2S 0.10383 0.13148 103 12 H 1S -0.00041 -0.00586 0.21139 104 2S -0.00591 -0.01509 0.10602 0.13919 105 13 H 1S -0.00039 -0.00577 -0.00039 -0.00666 0.20845 106 2S -0.00599 -0.01618 -0.00624 -0.01940 0.10150 106 106 2S 0.13828 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.99186 0.99592 0.99594 -0.00002 2 2S 0.67748 0.33716 0.34032 -0.00315 3 2PX 0.71676 0.35586 0.36089 -0.00503 4 2PY 0.71858 0.35644 0.36214 -0.00569 5 2PZ 0.70405 0.34710 0.35695 -0.00985 6 3S 0.64212 0.31564 0.32648 -0.01085 7 3PX 0.36842 0.17813 0.19028 -0.01215 8 3PY 0.34647 0.16950 0.17697 -0.00747 9 3PZ 0.30120 0.14552 0.15569 -0.01017 10 4XX 0.00445 0.00233 0.00212 0.00021 11 4YY 0.00057 0.00024 0.00034 -0.00010 12 4ZZ 0.00079 0.00028 0.00051 -0.00022 13 4XY 0.01008 0.00616 0.00392 0.00225 14 4XZ 0.00313 0.00266 0.00047 0.00218 15 4YZ 0.00947 0.00481 0.00466 0.00015 16 2 C 1S 1.99196 0.99592 0.99604 -0.00012 17 2S 0.71499 0.36740 0.34759 0.01981 18 2PX 0.54820 0.47110 0.07710 0.39400 19 2PY 0.73030 0.37628 0.35402 0.02226 20 2PZ 0.72494 0.36928 0.35565 0.01363 21 3S 0.49024 0.27223 0.21800 0.05423 22 3PX 0.33296 0.27525 0.05771 0.21753 23 3PY 0.12769 0.07338 0.05431 0.01907 24 3PZ 0.14185 0.07869 0.06316 0.01552 25 4XX -0.02217 -0.00672 -0.01545 0.00872 26 4YY 0.00180 -0.00182 0.00362 -0.00544 27 4ZZ 0.00200 -0.00201 0.00401 -0.00602 28 4XY 0.00596 0.00326 0.00270 0.00057 29 4XZ 0.00417 0.00216 0.00201 0.00014 30 4YZ 0.01312 0.00654 0.00658 -0.00003 31 3 C 1S 1.99186 0.99592 0.99594 -0.00002 32 2S 0.67748 0.33716 0.34032 -0.00315 33 2PX 0.71676 0.35586 0.36089 -0.00503 34 2PY 0.71858 0.35644 0.36214 -0.00569 35 2PZ 0.70405 0.34710 0.35695 -0.00985 36 3S 0.64212 0.31564 0.32648 -0.01085 37 3PX 0.36842 0.17813 0.19028 -0.01215 38 3PY 0.34647 0.16950 0.17697 -0.00747 39 3PZ 0.30120 0.14552 0.15569 -0.01017 40 4XX 0.00445 0.00233 0.00212 0.00021 41 4YY 0.00057 0.00024 0.00034 -0.00010 42 4ZZ 0.00079 0.00028 0.00051 -0.00022 43 4XY 0.01008 0.00616 0.00392 0.00225 44 4XZ 0.00313 0.00266 0.00047 0.00218 45 4YZ 0.00947 0.00481 0.00466 0.00015 46 4 H 1S 0.52551 0.26432 0.26118 0.00314 47 2S 0.31419 0.15813 0.15606 0.00207 48 5 H 1S 0.51637 0.27035 0.24601 0.02434 49 2S 0.30111 0.16312 0.13799 0.02513 50 6 H 1S 0.52394 0.26640 0.25754 0.00886 51 2S 0.31738 0.16201 0.15536 0.00665 52 7 C 1S 1.99227 0.99616 0.99611 0.00005 53 2S 0.70447 0.35265 0.35183 0.00082 54 2PX 0.49691 0.23782 0.25909 -0.02126 55 2PY 0.75544 0.37191 0.38353 -0.01162 56 2PZ 0.76469 0.38176 0.38293 -0.00117 57 3S 0.67077 0.32797 0.34280 -0.01483 58 3PX 0.35090 0.16800 0.18290 -0.01490 59 3PY 0.26053 0.12415 0.13639 -0.01224 60 3PZ 0.33282 0.16498 0.16784 -0.00285 61 4XX -0.01365 -0.00672 -0.00693 0.00021 62 4YY 0.00186 0.00153 0.00033 0.00120 63 4ZZ 0.01023 0.00567 0.00455 0.00112 64 4XY 0.00711 0.00518 0.00193 0.00325 65 4XZ 0.00331 0.00163 0.00168 -0.00006 66 4YZ 0.01251 0.00627 0.00623 0.00004 67 8 Br 1S 2.00259 1.00130 1.00130 -0.00000 68 2S 2.18307 1.09153 1.09154 -0.00000 69 3S 0.74358 0.37197 0.37161 0.00037 70 4S 1.67212 0.83588 0.83624 -0.00037 71 5S 1.17641 0.59136 0.58506 0.00630 72 6S 0.86828 0.43019 0.43810 -0.00791 73 7PX 1.99665 0.99848 0.99816 0.00032 74 7PY 1.99737 0.99870 0.99867 0.00003 75 7PZ 1.99742 0.99871 0.99871 0.00001 76 8PX 1.99127 0.99625 0.99503 0.00122 77 8PY 1.99397 0.99704 0.99693 0.00011 78 8PZ 1.99411 0.99706 0.99705 0.00000 79 9PX 0.74248 0.44824 0.29424 0.15400 80 9PY 1.01250 0.51455 0.49795 0.01660 81 9PZ 1.02469 0.51424 0.51045 0.00379 82 10PX 0.55084 0.33045 0.22038 0.11007 83 10PY 0.95788 0.48082 0.47706 0.00376 84 10PZ 0.97277 0.48443 0.48834 -0.00390 85 11XX 1.05514 0.52735 0.52779 -0.00044 86 11YY 1.05490 0.52750 0.52739 0.00011 87 11ZZ 1.05493 0.52753 0.52741 0.00012 88 11XY 1.99066 0.99526 0.99541 -0.00015 89 11XZ 1.99068 0.99527 0.99541 -0.00015 90 11YZ 1.99097 0.99546 0.99550 -0.00004 91 12XX 0.09087 0.04826 0.04260 0.00566 92 12YY 0.04702 0.02277 0.02425 -0.00148 93 12ZZ 0.04630 0.02233 0.02397 -0.00163 94 12XY 0.01478 0.00771 0.00707 0.00064 95 12XZ 0.01387 0.00704 0.00683 0.00021 96 12YZ 0.00921 0.00462 0.00458 0.00004 97 9 H 1S 0.52778 0.26578 0.26200 0.00377 98 2S 0.28055 0.14102 0.13953 0.00149 99 10 H 1S 0.52778 0.26578 0.26200 0.00377 100 2S 0.28055 0.14102 0.13953 0.00149 101 11 H 1S 0.52551 0.26432 0.26118 0.00314 102 2S 0.31419 0.15813 0.15606 0.00207 103 12 H 1S 0.52394 0.26640 0.25754 0.00886 104 2S 0.31738 0.16201 0.15536 0.00665 105 13 H 1S 0.51637 0.27035 0.24601 0.02434 106 2S 0.30111 0.16312 0.13799 0.02513 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135280 0.393231 -0.067311 0.004715 -0.000836 -0.004570 2 C 0.393231 4.874059 0.393231 -0.027547 -0.036762 -0.031949 3 C -0.067311 0.393231 5.135280 0.368032 0.361659 0.366810 4 H 0.004715 -0.027547 0.368032 0.550983 -0.028326 -0.027284 5 H -0.000836 -0.036762 0.361659 -0.028326 0.549734 -0.032690 6 H -0.004570 -0.031949 0.366810 -0.027284 -0.032690 0.562628 7 C -0.057624 0.463872 -0.057624 -0.005829 -0.002376 0.004421 8 Br -0.000851 -0.062092 -0.000851 -0.000405 0.004963 -0.000040 9 H 0.005702 -0.030891 -0.008807 0.005584 0.000005 0.000024 10 H -0.008807 -0.030891 0.005702 0.000026 -0.000128 -0.000148 11 H 0.368032 -0.027547 0.004715 -0.000167 -0.000110 0.000026 12 H 0.366810 -0.031949 -0.004570 0.000026 -0.000456 0.004545 13 H 0.361659 -0.036762 -0.000836 -0.000110 0.002799 -0.000456 7 8 9 10 11 12 1 C -0.057624 -0.000851 0.005702 -0.008807 0.368032 0.366810 2 C 0.463872 -0.062092 -0.030891 -0.030891 -0.027547 -0.031949 3 C -0.057624 -0.000851 -0.008807 0.005702 0.004715 -0.004570 4 H -0.005829 -0.000405 0.005584 0.000026 -0.000167 0.000026 5 H -0.002376 0.004963 0.000005 -0.000128 -0.000110 -0.000456 6 H 0.004421 -0.000040 0.000024 -0.000148 0.000026 0.004545 7 C 5.120872 0.157831 0.365205 0.365205 -0.005829 0.004421 8 Br 0.157831 35.203826 -0.034790 -0.034790 -0.000405 -0.000040 9 H 0.365205 -0.034790 0.539735 -0.033185 0.000026 -0.000148 10 H 0.365205 -0.034790 -0.033185 0.539735 0.005584 0.000024 11 H -0.005829 -0.000405 0.000026 0.005584 0.550983 -0.027284 12 H 0.004421 -0.000040 -0.000148 0.000024 -0.027284 0.562628 13 H -0.002376 0.004963 -0.000128 0.000005 -0.028326 -0.032690 13 1 C 0.361659 2 C -0.036762 3 C -0.000836 4 H -0.000110 5 H 0.002799 6 H -0.000456 7 C -0.002376 8 Br 0.004963 9 H -0.000128 10 H 0.000005 11 H -0.028326 12 H -0.032690 13 H 0.549734 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.060401 -0.015401 0.001730 0.000037 -0.000676 0.001045 2 C -0.015401 0.866844 -0.015401 -0.003762 -0.022434 -0.009883 3 C 0.001730 -0.015401 -0.060401 0.004549 0.002694 0.007170 4 H 0.000037 -0.003762 0.004549 0.007172 -0.005907 0.002491 5 H -0.000676 -0.022434 0.002694 -0.005907 0.082564 -0.011307 6 H 0.001045 -0.009883 0.007170 0.002491 -0.011307 0.025229 7 C -0.000569 0.046500 -0.000569 0.000885 -0.001924 0.000015 8 Br -0.001064 -0.047386 -0.001064 -0.000826 0.004661 -0.000275 9 H 0.000060 -0.004558 0.000914 0.000531 -0.000440 0.000122 10 H 0.000914 -0.004558 0.000060 0.000053 -0.000089 0.000031 11 H 0.004549 -0.003762 0.000037 0.000011 -0.000100 0.000084 12 H 0.007170 -0.009883 0.001045 0.000084 -0.000967 0.001750 13 H 0.002694 -0.022434 -0.000676 -0.000100 0.003399 -0.000967 7 8 9 10 11 12 1 C -0.000569 -0.001064 0.000060 0.000914 0.004549 0.007170 2 C 0.046500 -0.047386 -0.004558 -0.004558 -0.003762 -0.009883 3 C -0.000569 -0.001064 0.000914 0.000060 0.000037 0.001045 4 H 0.000885 -0.000826 0.000531 0.000053 0.000011 0.000084 5 H -0.001924 0.004661 -0.000440 -0.000089 -0.000100 -0.000967 6 H 0.000015 -0.000275 0.000122 0.000031 0.000084 0.001750 7 C -0.058775 -0.071734 0.007472 0.007472 0.000885 0.000015 8 Br -0.071734 0.418631 -0.008612 -0.008612 -0.000826 -0.000275 9 H 0.007472 -0.008612 0.008306 0.001471 0.000053 0.000031 10 H 0.007472 -0.008612 0.001471 0.008306 0.000531 0.000122 11 H 0.000885 -0.000826 0.000053 0.000531 0.007172 0.002491 12 H 0.000015 -0.000275 0.000031 0.000122 0.002491 0.025229 13 H -0.001924 0.004661 -0.000089 -0.000440 -0.005907 -0.011307 13 1 C 0.002694 2 C -0.022434 3 C -0.000676 4 H -0.000100 5 H 0.003399 6 H -0.000967 7 C -0.001924 8 Br 0.004661 9 H -0.000089 10 H -0.000440 11 H -0.005907 12 H -0.011307 13 H 0.082564 Mulliken charges and spin densities: 1 2 1 C -0.495430 -0.059913 2 C 0.191995 0.753883 3 C -0.495430 -0.059913 4 H 0.160302 0.005216 5 H 0.182524 0.049473 6 H 0.158683 0.015506 7 C -0.350170 -0.072249 8 Br -0.237318 0.287279 9 H 0.191667 0.005262 10 H 0.191667 0.005262 11 H 0.160302 0.005216 12 H 0.158683 0.015506 13 H 0.182524 0.049473 Sum of Mulliken charges = -0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.006079 0.010282 2 C 0.191995 0.753883 3 C 0.006079 0.010282 7 C 0.033164 -0.061725 8 Br -0.237318 0.287279 Electronic spatial extent (au): = 883.8211 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8545 Y= -1.4317 Z= 0.0000 Tot= 3.1934 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.2912 YY= -42.9313 ZZ= -43.2021 XY= -0.7848 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8163 YY= 0.5436 ZZ= 0.2728 XY= -0.7848 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 37.1010 YYY= 18.8277 ZZZ= 0.0000 XYY= 6.0936 XXY= 6.5605 XXZ= 0.0000 XZZ= 7.9169 YZZ= 7.8111 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -452.4787 YYYY= -399.5999 ZZZZ= -227.5632 XXXY= -139.1940 XXXZ= -0.0000 YYYX= -142.5588 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -134.6925 XXZZ= -112.3537 YYZZ= -104.4898 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -51.0314 N-N= 3.104390206242D+02 E-N=-7.118551727680D+03 KE= 2.711652363162D+03 Symmetry A' KE= 2.291363250142D+03 Symmetry A" KE= 4.202891130196D+02 Symmetry A' SP= 1.000000000000D+00 Symmetry A" SP=-1.542575745958D-15 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.871491 583.631182 2 O -61.833767 119.604342 3 O -56.354852 117.132652 4 O -56.350855 117.146880 5 O -56.350718 117.148269 6 O -10.236533 15.886171 7 O -10.227393 15.876131 8 O -10.194331 15.882792 9 O -10.194322 15.881428 10 O -8.545278 27.625613 11 O -6.499303 26.132578 12 O -6.486694 26.148536 13 O -6.486295 26.149478 14 O -2.614499 21.385671 15 O -2.611312 21.394855 16 O -2.611000 21.395195 17 O -2.601292 21.403403 18 O -2.601288 21.403243 19 O -0.836127 1.492422 20 O -0.744554 2.601438 21 O -0.709268 1.344849 22 O -0.680592 2.539907 23 O -0.554206 1.410180 24 O -0.476362 1.006244 25 O -0.465246 1.035735 26 O -0.451591 1.010718 27 O -0.402152 1.009332 28 O -0.393632 1.107214 29 O -0.381355 1.261018 30 O -0.367698 1.295147 31 O -0.355091 1.796647 32 O -0.259715 2.384398 33 O -0.256567 2.399516 34 O -0.201499 1.818640 35 V -0.000009 1.943115 36 V 0.080304 0.966517 37 V 0.124860 0.942259 38 V 0.126213 0.899375 39 V 0.141605 1.100009 40 V 0.148483 1.119248 41 V 0.160500 1.004621 42 V 0.172168 0.951401 43 V 0.199831 1.756582 44 V 0.206188 1.046014 45 V 0.280227 1.334597 46 V 0.296056 1.469403 47 V 0.303731 1.528965 48 V 0.434137 1.978896 49 V 0.454258 2.130699 50 V 0.475031 2.415953 51 V 0.484678 2.114183 52 V 0.488466 2.249606 53 V 0.502095 2.555234 54 V 0.513086 2.195612 55 V 0.517512 2.639137 56 V 0.529085 2.289367 57 V 0.533528 1.932160 58 V 0.568579 2.266191 59 V 0.610110 2.261901 60 V 0.629808 2.338693 61 V 0.654200 2.362876 62 V 0.732053 2.491492 63 V 0.740292 2.459759 64 V 0.762127 2.290414 65 V 0.766254 2.691923 66 V 0.810478 2.585573 67 V 0.853423 2.691987 68 V 0.862847 2.444040 69 V 0.871247 2.450538 70 V 0.896819 2.394126 71 V 0.914852 2.593254 72 V 0.932769 2.547854 73 V 0.941846 2.687180 74 V 0.962320 2.751836 75 V 1.028399 2.675240 76 V 1.137974 2.363035 77 V 1.209627 2.196602 78 V 1.364558 2.419996 79 V 1.370361 2.577970 80 V 1.444910 2.625319 81 V 1.458543 3.421303 82 V 1.616531 5.556462 83 V 1.708083 2.923902 84 V 1.796945 3.182863 85 V 1.813937 3.180684 86 V 1.858180 3.105545 87 V 1.968501 3.348928 88 V 1.980558 3.240892 89 V 2.028170 3.340462 90 V 2.072903 3.359734 91 V 2.102430 3.510278 92 V 2.221871 3.603668 93 V 2.230937 3.605066 94 V 2.253052 3.627084 95 V 2.271188 3.707913 96 V 2.447981 3.859257 97 V 2.455597 3.840313 98 V 2.524414 4.257031 99 V 2.763718 4.523828 100 V 2.786958 4.452744 101 V 4.087622 10.205208 102 V 4.264696 10.297142 103 V 4.270652 10.370157 104 V 4.454957 10.136676 105 V 8.644520 33.278342 106 V 72.920872 336.261447 Orbital energies and kinetic energies (beta): 1 2 1 O -482.870680 583.631841 2 O -61.833270 119.604665 3 O -56.353138 117.132463 4 O -56.350471 117.146684 5 O -56.350360 117.148302 6 O -10.237182 15.884748 7 O -10.216530 15.893279 8 O -10.194976 15.882049 9 O -10.194966 15.880715 10 O -8.543984 27.623975 11 O -6.496031 26.135452 12 O -6.485995 26.150043 13 O -6.485646 26.151030 14 O -2.612160 21.393069 15 O -2.609419 21.400393 16 O -2.609133 21.400716 17 O -2.600841 21.404574 18 O -2.600837 21.404398 19 O -0.820929 1.484695 20 O -0.737594 2.378822 21 O -0.707375 1.350213 22 O -0.672516 2.750061 23 O -0.541929 1.389708 24 O -0.473497 1.001797 25 O -0.460550 1.046441 26 O -0.435818 0.960968 27 O -0.397053 1.012727 28 O -0.392422 1.102948 29 O -0.377220 1.273004 30 O -0.364128 1.307412 31 O -0.339244 1.818245 32 O -0.254822 2.379195 33 O -0.252222 2.385906 34 V -0.096328 1.834455 35 V 0.023609 1.684492 36 V 0.082672 0.992287 37 V 0.125304 0.936224 38 V 0.126957 0.898173 39 V 0.143931 1.096407 40 V 0.150184 1.124213 41 V 0.167407 1.019930 42 V 0.175550 0.943185 43 V 0.206430 1.044515 44 V 0.215798 1.728113 45 V 0.285873 1.323343 46 V 0.300687 1.512021 47 V 0.308172 1.489197 48 V 0.439525 1.989532 49 V 0.467305 2.118338 50 V 0.481118 2.074645 51 V 0.491895 2.210054 52 V 0.492679 2.496600 53 V 0.510138 2.683361 54 V 0.518882 2.246990 55 V 0.521467 2.689320 56 V 0.536422 1.934731 57 V 0.543289 2.137421 58 V 0.575908 2.273102 59 V 0.617922 2.417100 60 V 0.632313 2.325559 61 V 0.659765 2.304833 62 V 0.737189 2.434759 63 V 0.755669 2.569299 64 V 0.764293 2.368113 65 V 0.772420 2.704070 66 V 0.822250 2.604354 67 V 0.853811 2.694909 68 V 0.872367 2.411663 69 V 0.875729 2.432461 70 V 0.898765 2.397890 71 V 0.916962 2.593666 72 V 0.935954 2.528655 73 V 0.944968 2.704777 74 V 0.964906 2.750177 75 V 1.035613 2.659332 76 V 1.141952 2.365526 77 V 1.223774 2.185373 78 V 1.369945 2.410690 79 V 1.387871 2.582710 80 V 1.457470 2.634914 81 V 1.464734 3.435641 82 V 1.620282 5.541074 83 V 1.705996 2.924160 84 V 1.800346 3.180882 85 V 1.819546 3.191403 86 V 1.868162 3.081714 87 V 1.984242 3.243848 88 V 1.985431 3.386592 89 V 2.031539 3.336565 90 V 2.086477 3.365255 91 V 2.113895 3.521606 92 V 2.223573 3.607228 93 V 2.241795 3.610508 94 V 2.253250 3.626907 95 V 2.273594 3.713349 96 V 2.461837 3.850786 97 V 2.470731 3.830201 98 V 2.549843 4.225317 99 V 2.769522 4.527548 100 V 2.792484 4.454931 101 V 4.097069 10.200254 102 V 4.264582 10.294386 103 V 4.270215 10.367602 104 V 4.472173 10.145457 105 V 8.647680 33.273266 106 V 72.922782 336.261005 Total kinetic energy from orbitals= 2.711652363162D+03 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.01883 -21.16492 -7.55217 -7.05986 2 C(13) 0.09460 106.35005 37.94834 35.47456 3 C(13) -0.01883 -21.16492 -7.55217 -7.05986 4 H(1) 0.00274 12.26127 4.37513 4.08992 5 H(1) 0.02153 96.21923 34.33342 32.09528 6 H(1) 0.00781 34.92302 12.46140 11.64907 7 C(13) 0.01772 19.92362 7.10924 6.64580 8 Br(79) 0.16710 187.77691 67.00347 62.63563 9 H(1) 0.00326 14.54954 5.19164 4.85320 10 H(1) 0.00326 14.54954 5.19164 4.85320 11 H(1) 0.00274 12.26127 4.37513 4.08992 12 H(1) 0.00781 34.92302 12.46140 11.64907 13 H(1) 0.02153 96.21923 34.33342 32.09528 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001439 -0.003626 0.005065 2 Atom 0.804744 -0.385565 -0.419179 3 Atom -0.001439 -0.003626 0.005065 4 Atom -0.005647 -0.007533 0.013180 5 Atom -0.002508 0.000013 0.002494 6 Atom -0.005271 0.005157 0.000115 7 Atom -0.039284 0.036732 0.002551 8 Atom 2.755178 -1.191330 -1.563848 9 Atom -0.003019 0.010970 -0.007952 10 Atom -0.003019 0.010970 -0.007952 11 Atom -0.005647 -0.007533 0.013180 12 Atom -0.005271 0.005157 0.000115 13 Atom -0.002508 0.000013 0.002494 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002304 0.002196 -0.011504 2 Atom -0.203668 -0.000000 -0.000000 3 Atom -0.002304 -0.002196 0.011504 4 Atom 0.000500 0.001107 0.002467 5 Atom -0.004128 -0.004095 0.008723 6 Atom 0.004119 0.003398 0.009559 7 Atom -0.004265 0.000000 -0.000000 8 Atom 1.314735 0.000000 0.000000 9 Atom 0.000517 0.002040 -0.008080 10 Atom 0.000517 -0.002040 0.008080 11 Atom 0.000500 -0.001107 -0.002467 12 Atom 0.004119 -0.003398 -0.009559 13 Atom -0.004128 0.004095 -0.008723 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0116 -1.559 -0.556 -0.520 0.0659 0.8255 0.5605 1 C(13) Bbb -0.0020 -0.274 -0.098 -0.091 0.9771 0.0605 -0.2040 Bcc 0.0137 1.833 0.654 0.611 0.2024 -0.5611 0.8026 Baa -0.4194 -56.286 -20.084 -18.775 0.1641 0.9864 0.0000 2 C(13) Bbb -0.4192 -56.250 -20.071 -18.763 -0.0000 -0.0000 1.0000 Bcc 0.8386 112.536 40.156 37.538 0.9864 -0.1641 -0.0000 Baa -0.0116 -1.559 -0.556 -0.520 0.0659 0.8255 -0.5605 3 C(13) Bbb -0.0020 -0.274 -0.098 -0.091 0.9771 0.0605 0.2040 Bcc 0.0137 1.833 0.654 0.611 -0.2024 0.5611 0.8026 Baa -0.0079 -4.207 -1.501 -1.403 -0.1668 0.9803 -0.1060 4 H(1) Bbb -0.0057 -3.017 -1.077 -1.006 0.9841 0.1589 -0.0787 Bcc 0.0135 7.224 2.578 2.410 0.0603 0.1175 0.9912 Baa -0.0076 -4.063 -1.450 -1.355 0.1339 0.7765 -0.6158 5 H(1) Bbb -0.0047 -2.516 -0.898 -0.839 0.9217 0.1307 0.3653 Bcc 0.0123 6.580 2.348 2.195 -0.3641 0.6164 0.6982 Baa -0.0073 -3.897 -1.390 -1.300 -0.2847 -0.5225 0.8037 6 H(1) Bbb -0.0067 -3.573 -1.275 -1.192 0.9207 -0.3825 0.0775 Bcc 0.0140 7.470 2.665 2.492 0.2669 0.7620 0.5900 Baa -0.0395 -5.304 -1.892 -1.769 0.9984 0.0558 -0.0000 7 C(13) Bbb 0.0026 0.342 0.122 0.114 0.0000 0.0000 1.0000 Bcc 0.0370 4.961 1.770 1.655 -0.0558 0.9984 -0.0000 Baa -1.5892 -213.172 -76.065 -71.106 -0.2897 0.9571 0.0000 8 Br(79) Bbb -1.5638 -209.770 -74.851 -69.972 0.0000 -0.0000 1.0000 Bcc 3.1531 422.942 150.916 141.078 0.9571 0.2897 0.0000 Baa -0.0115 -6.110 -2.180 -2.038 -0.2409 0.3339 0.9113 9 H(1) Bbb -0.0025 -1.335 -0.476 -0.445 0.9705 0.0956 0.2215 Bcc 0.0140 7.445 2.657 2.483 -0.0132 0.9377 -0.3471 Baa -0.0115 -6.110 -2.180 -2.038 0.2409 -0.3339 0.9113 10 H(1) Bbb -0.0025 -1.335 -0.476 -0.445 0.9705 0.0956 -0.2215 Bcc 0.0140 7.445 2.657 2.483 -0.0132 0.9377 0.3471 Baa -0.0079 -4.207 -1.501 -1.403 -0.1668 0.9803 0.1060 11 H(1) Bbb -0.0057 -3.017 -1.077 -1.006 0.9841 0.1589 0.0787 Bcc 0.0135 7.224 2.578 2.410 -0.0603 -0.1175 0.9912 Baa -0.0073 -3.897 -1.390 -1.300 0.2847 0.5225 0.8037 12 H(1) Bbb -0.0067 -3.573 -1.275 -1.192 0.9207 -0.3825 -0.0775 Bcc 0.0140 7.470 2.665 2.492 0.2669 0.7620 -0.5900 Baa -0.0076 -4.063 -1.450 -1.355 0.1339 0.7765 0.6158 13 H(1) Bbb -0.0047 -2.516 -0.898 -0.839 0.9217 0.1307 -0.3653 Bcc 0.0123 6.580 2.348 2.195 0.3641 -0.6164 0.6982 --------------------------------------------------------------------------------- Running external command "gaunbo6 R" input file "/scratch/webmo-13362/510000/Gau-1676.EIn" output file "/scratch/webmo-13362/510000/Gau-1676.EOu" message file "/scratch/webmo-13362/510000/Gau-1676.EMs" fchk file "/scratch/webmo-13362/510000/Gau-1676.EFC" mat. el file "/scratch/webmo-13362/510000/Gau-1676.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/510000/Gau-1676.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 44 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 44 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 44 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 107 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 107 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 107 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 132 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 13 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 24 to matrix element file. Write BOND TYPES from file 0 offset 0 length 24 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 13 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 13 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 13 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 13 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 13 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 52 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 13 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 13 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 13 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 13 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 13 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 13 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 13 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 13 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 39 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 39 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 5671 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 5671 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 5671 length 5671 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 5671 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 11236 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 17013 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 106 to matrix element file. Write BETA ORBITAL ENERGIES from file 0 offset 0 length 106 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 11236 to matrix element file. Write BETA MO COEFFICIENTS from file 10526 offset 0 length 11236 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 5671 to matrix element file. Write BETA DENSITY MATRIX from file 0 offset 0 length 5671 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 5671 to matrix element file. Write BETA FOCK MATRIX from file 10538 offset 0 length 5671 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 5671 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 5671 to matrix element file. Write BETA SCF DENSITY MATRIX from file 0 offset 0 length 5671 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** 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 (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /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: C4H8Br tertiary radical Cs NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Spin ----------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 0.00000 2 C 1 s Val( 2s) 1.11024 -0.00535 3 C 1 s Ryd( 3s) 0.00027 0.00003 4 C 1 s Ryd( 4s) 0.00003 0.00000 5 C 1 px Val( 2p) 1.24918 -0.00819 6 C 1 px Ryd( 3p) 0.00078 0.00035 7 C 1 py Val( 2p) 1.21731 -0.00707 8 C 1 py Ryd( 3p) 0.00242 0.00008 9 C 1 pz Val( 2p) 1.14145 -0.01236 10 C 1 pz Ryd( 3p) 0.00136 0.00006 11 C 1 dxy Ryd( 3d) 0.00137 0.00021 12 C 1 dxz Ryd( 3d) 0.00031 0.00019 13 C 1 dyz Ryd( 3d) 0.00110 -0.00002 14 C 1 dx2y2 Ryd( 3d) 0.00050 0.00000 15 C 1 dz2 Ryd( 3d) 0.00096 0.00000 16 C 2 s Cor( 1s) 2.00000 0.00000 17 C 2 s Val( 2s) 0.92699 0.03439 18 C 2 s Ryd( 3s) 0.00060 0.00026 19 C 2 s Ryd( 4s) 0.00005 0.00000 20 C 2 px Val( 2p) 0.90106 0.60555 21 C 2 px Ryd( 3p) 0.00374 0.00203 22 C 2 py Val( 2p) 1.03507 0.02750 23 C 2 py Ryd( 3p) 0.00186 -0.00002 24 C 2 pz Val( 2p) 1.02312 0.01436 25 C 2 pz Ryd( 3p) 0.00243 -0.00004 26 C 2 dxy Ryd( 3d) 0.00057 0.00012 27 C 2 dxz Ryd( 3d) 0.00028 0.00002 28 C 2 dyz Ryd( 3d) 0.00085 0.00000 29 C 2 dx2y2 Ryd( 3d) 0.00075 -0.00034 30 C 2 dz2 Ryd( 3d) 0.00090 -0.00008 31 C 3 s Cor( 1s) 1.99999 0.00000 32 C 3 s Val( 2s) 1.11024 -0.00535 33 C 3 s Ryd( 3s) 0.00027 0.00003 34 C 3 s Ryd( 4s) 0.00003 0.00000 35 C 3 px Val( 2p) 1.24918 -0.00819 36 C 3 px Ryd( 3p) 0.00078 0.00035 37 C 3 py Val( 2p) 1.21731 -0.00707 38 C 3 py Ryd( 3p) 0.00242 0.00008 39 C 3 pz Val( 2p) 1.14145 -0.01236 40 C 3 pz Ryd( 3p) 0.00136 0.00006 41 C 3 dxy Ryd( 3d) 0.00137 0.00021 42 C 3 dxz Ryd( 3d) 0.00031 0.00019 43 C 3 dyz Ryd( 3d) 0.00110 -0.00002 44 C 3 dx2y2 Ryd( 3d) 0.00050 0.00000 45 C 3 dz2 Ryd( 3d) 0.00096 0.00000 46 H 4 s Val( 1s) 0.75490 0.00462 47 H 4 s Ryd( 2s) 0.00082 0.00005 48 H 5 s Val( 1s) 0.74022 0.04220 49 H 5 s Ryd( 2s) 0.00199 0.00137 50 H 6 s Val( 1s) 0.75420 0.01368 51 H 6 s Ryd( 2s) 0.00092 0.00030 52 C 7 s Cor( 1s) 1.99999 0.00000 53 C 7 s Val( 2s) 1.11679 -0.00219 54 C 7 s Ryd( 3s) 0.00155 -0.00016 55 C 7 s Ryd( 4s) 0.00002 0.00000 56 C 7 px Val( 2p) 0.93000 -0.03256 57 C 7 px Ryd( 3p) 0.00226 -0.00011 58 C 7 py Val( 2p) 1.14289 -0.01317 59 C 7 py Ryd( 3p) 0.00314 0.00001 60 C 7 pz Val( 2p) 1.27354 -0.00125 61 C 7 pz Ryd( 3p) 0.00413 0.00012 62 C 7 dxy Ryd( 3d) 0.00087 0.00037 63 C 7 dxz Ryd( 3d) 0.00060 -0.00002 64 C 7 dyz Ryd( 3d) 0.00136 0.00000 65 C 7 dx2y2 Ryd( 3d) 0.00130 0.00035 66 C 7 dz2 Ryd( 3d) 0.00125 0.00006 67 Br 8 s Cor( 1s) 2.00000 0.00000 68 Br 8 s Cor( 2s) 2.00000 0.00000 69 Br 8 s Cor( 3s) 1.99991 0.00000 70 Br 8 s Val( 4s) 1.94290 0.00319 71 Br 8 s Ryd( 5s) 0.00114 0.00000 72 Br 8 s Ryd( 6s) 0.00003 0.00002 73 Br 8 s Ryd( 8s) 0.00000 0.00000 74 Br 8 s Ryd( 7s) 0.00000 0.00000 75 Br 8 px Cor( 3p) 2.00000 0.00000 76 Br 8 px Cor( 2p) 1.99999 0.00000 77 Br 8 px Val( 4p) 1.27076 0.26683 78 Br 8 px Ryd( 5p) 0.00227 0.00042 79 Br 8 py Cor( 3p) 2.00000 0.00000 80 Br 8 py Cor( 2p) 2.00000 0.00000 81 Br 8 py Val( 4p) 1.96823 0.02271 82 Br 8 py Ryd( 5p) 0.00033 0.00002 83 Br 8 pz Cor( 3p) 2.00000 0.00000 84 Br 8 pz Cor( 2p) 2.00000 0.00000 85 Br 8 pz Val( 4p) 1.99453 0.00001 86 Br 8 pz Ryd( 5p) 0.00034 -0.00005 87 Br 8 dxy Cor( 3d) 2.00000 0.00000 88 Br 8 dxy Ryd( 4d) 0.00096 0.00003 89 Br 8 dxz Cor( 3d) 2.00000 0.00000 90 Br 8 dxz Ryd( 4d) 0.00072 0.00004 91 Br 8 dyz Cor( 3d) 2.00000 0.00000 92 Br 8 dyz Ryd( 4d) 0.00004 0.00000 93 Br 8 dx2y2 Cor( 3d) 1.99999 0.00000 94 Br 8 dx2y2 Ryd( 4d) 0.00186 -0.00016 95 Br 8 dz2 Cor( 3d) 2.00000 0.00000 96 Br 8 dz2 Ryd( 4d) 0.00073 -0.00008 97 H 9 s Val( 1s) 0.73724 0.00567 98 H 9 s Ryd( 2s) 0.00108 0.00010 99 H 10 s Val( 1s) 0.73724 0.00567 100 H 10 s Ryd( 2s) 0.00108 0.00010 101 H 11 s Val( 1s) 0.75490 0.00462 102 H 11 s Ryd( 2s) 0.00082 0.00005 103 H 12 s Val( 1s) 0.75420 0.01368 104 H 12 s Ryd( 2s) 0.00092 0.00030 105 H 13 s Val( 1s) 0.74022 0.04220 106 H 13 s Ryd( 2s) 0.00199 0.00137 Summary of Natural Population Analysis: Natural Population Natural Natural --------------------------------------------- Spin Atom No Charge Core Valence Rydberg Total Density ------------------------------------------------------------------------------- C 1 -0.72728 1.99999 4.71819 0.00910 6.72728 -0.03208 C 2 0.10174 2.00000 3.88624 0.01203 5.89826 0.68374 C 3 -0.72728 1.99999 4.71819 0.00910 6.72728 -0.03208 H 4 0.24428 0.00000 0.75490 0.00082 0.75572 0.00467 H 5 0.25779 0.00000 0.74022 0.00199 0.74221 0.04357 H 6 0.24488 0.00000 0.75420 0.00092 0.75512 0.01397 C 7 -0.47970 1.99999 4.46322 0.01649 6.47970 -0.04855 Br 8 -0.18473 27.99988 7.17642 0.00843 35.18473 0.29299 H 9 0.26168 0.00000 0.73724 0.00108 0.73832 0.00577 H 10 0.26168 0.00000 0.73724 0.00108 0.73832 0.00577 H 11 0.24428 0.00000 0.75490 0.00082 0.75572 0.00467 H 12 0.24488 0.00000 0.75420 0.00092 0.75512 0.01397 H 13 0.25779 0.00000 0.74022 0.00199 0.74221 0.04357 =============================================================================== * Total * 0.00000 35.99986 30.93539 0.06475 67.00000 1.00000 Natural Population --------------------------------------------------------- Core 35.99986 ( 99.9996% of 36) Valence 30.93539 ( 99.7916% of 31) Natural Minimal Basis 66.93525 ( 99.9034% of 67) Natural Rydberg Basis 0.06475 ( 0.0966% of 67) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.11)2p( 3.61) C 2 [core]2s( 0.93)2p( 2.96)3p( 0.01) C 3 [core]2s( 1.11)2p( 3.61) H 4 1s( 0.75) H 5 1s( 0.74) H 6 1s( 0.75) C 7 [core]2s( 1.12)2p( 3.35)3p( 0.01)3d( 0.01) Br 8 [core]4s( 1.94)4p( 5.23) H 9 1s( 0.74) H 10 1s( 0.74) H 11 1s( 0.75) H 12 1s( 0.75) H 13 1s( 0.74) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.00000 -10.19429 2 C 1 s Val( 2s) 0.55245 -0.19658 3 C 1 s Ryd( 3s) 0.00015 1.23751 4 C 1 s Ryd( 4s) 0.00001 4.23978 5 C 1 px Val( 2p) 0.62050 -0.10081 6 C 1 px Ryd( 3p) 0.00056 0.63952 7 C 1 py Val( 2p) 0.60512 -0.09138 8 C 1 py Ryd( 3p) 0.00125 0.63040 9 C 1 pz Val( 2p) 0.56454 -0.07635 10 C 1 pz Ryd( 3p) 0.00071 0.57334 11 C 1 dxy Ryd( 3d) 0.00079 2.12420 12 C 1 dxz Ryd( 3d) 0.00025 1.80937 13 C 1 dyz Ryd( 3d) 0.00054 2.19653 14 C 1 dx2y2 Ryd( 3d) 0.00025 1.93484 15 C 1 dz2 Ryd( 3d) 0.00048 2.14813 16 C 2 s Cor( 1s) 1.00000 -10.22736 17 C 2 s Val( 2s) 0.48069 -0.16680 18 C 2 s Ryd( 3s) 0.00043 1.12138 19 C 2 s Ryd( 4s) 0.00003 4.15135 20 C 2 px Val( 2p) 0.75330 -0.17337 21 C 2 px Ryd( 3p) 0.00288 0.64871 22 C 2 py Val( 2p) 0.53128 -0.03879 23 C 2 py Ryd( 3p) 0.00092 0.78649 24 C 2 pz Val( 2p) 0.51874 -0.03570 25 C 2 pz Ryd( 3p) 0.00120 0.87958 26 C 2 dxy Ryd( 3d) 0.00034 1.94503 27 C 2 dxz Ryd( 3d) 0.00015 1.86555 28 C 2 dyz Ryd( 3d) 0.00042 2.30936 29 C 2 dx2y2 Ryd( 3d) 0.00020 2.16296 30 C 2 dz2 Ryd( 3d) 0.00041 2.24255 31 C 3 s Cor( 1s) 1.00000 -10.19429 32 C 3 s Val( 2s) 0.55245 -0.19658 33 C 3 s Ryd( 3s) 0.00015 1.23751 34 C 3 s Ryd( 4s) 0.00001 4.23978 35 C 3 px Val( 2p) 0.62050 -0.10081 36 C 3 px Ryd( 3p) 0.00056 0.63952 37 C 3 py Val( 2p) 0.60512 -0.09138 38 C 3 py Ryd( 3p) 0.00125 0.63040 39 C 3 pz Val( 2p) 0.56454 -0.07635 40 C 3 pz Ryd( 3p) 0.00071 0.57334 41 C 3 dxy Ryd( 3d) 0.00079 2.12420 42 C 3 dxz Ryd( 3d) 0.00025 1.80937 43 C 3 dyz Ryd( 3d) 0.00054 2.19653 44 C 3 dx2y2 Ryd( 3d) 0.00025 1.93484 45 C 3 dz2 Ryd( 3d) 0.00048 2.14813 46 H 4 s Val( 1s) 0.37976 0.09030 47 H 4 s Ryd( 2s) 0.00044 0.65883 48 H 5 s Val( 1s) 0.39121 0.08003 49 H 5 s Ryd( 2s) 0.00168 0.66006 50 H 6 s Val( 1s) 0.38394 0.08316 51 H 6 s Ryd( 2s) 0.00061 0.65550 52 C 7 s Cor( 1s) 1.00000 -10.23649 53 C 7 s Val( 2s) 0.55730 -0.22390 54 C 7 s Ryd( 3s) 0.00070 1.12707 55 C 7 s Ryd( 4s) 0.00001 4.22887 56 C 7 px Val( 2p) 0.44872 -0.14193 57 C 7 px Ryd( 3p) 0.00108 0.65813 58 C 7 py Val( 2p) 0.56486 -0.08039 59 C 7 py Ryd( 3p) 0.00158 0.55654 60 C 7 pz Val( 2p) 0.63615 -0.10820 61 C 7 pz Ryd( 3p) 0.00212 0.79306 62 C 7 dxy Ryd( 3d) 0.00062 1.89329 63 C 7 dxz Ryd( 3d) 0.00029 1.83680 64 C 7 dyz Ryd( 3d) 0.00068 2.16746 65 C 7 dx2y2 Ryd( 3d) 0.00082 2.10926 66 C 7 dz2 Ryd( 3d) 0.00066 2.02916 67 Br 8 s Cor( 1s) 1.00000 -475.28296 68 Br 8 s Cor( 2s) 1.00000 -50.44726 69 Br 8 s Cor( 3s) 0.99996 -27.48692 70 Br 8 s Val( 4s) 0.97305 -0.71411 71 Br 8 s Ryd( 5s) 0.00057 0.45810 72 Br 8 s Ryd( 6s) 0.00003 1.65888 73 Br 8 s Ryd( 8s) 0.00000 46.49568 74 Br 8 s Ryd( 7s) 0.00000 34.92752 75 Br 8 px Cor( 3p) 1.00000 -24.47260 76 Br 8 px Cor( 2p) 0.99999 -38.38074 77 Br 8 px Val( 4p) 0.76880 -0.23893 78 Br 8 px Ryd( 5p) 0.00135 0.60021 79 Br 8 py Cor( 3p) 1.00000 -24.46231 80 Br 8 py Cor( 2p) 1.00000 -38.37542 81 Br 8 py Val( 4p) 0.99547 -0.25943 82 Br 8 py Ryd( 5p) 0.00017 0.58599 83 Br 8 pz Cor( 3p) 1.00000 -24.46175 84 Br 8 pz Cor( 2p) 1.00000 -38.37512 85 Br 8 pz Val( 4p) 0.99727 -0.25916 86 Br 8 pz Ryd( 5p) 0.00015 0.56872 87 Br 8 dxy Cor( 3d) 1.00000 -2.61131 88 Br 8 dxy Ryd( 4d) 0.00049 0.63631 89 Br 8 dxz Cor( 3d) 1.00000 -2.61081 90 Br 8 dxz Ryd( 4d) 0.00038 0.67031 91 Br 8 dyz Cor( 3d) 1.00000 -2.60148 92 Br 8 dyz Ryd( 4d) 0.00002 0.51786 93 Br 8 dx2y2 Cor( 3d) 1.00000 -2.61134 94 Br 8 dx2y2 Ryd( 4d) 0.00085 0.83013 95 Br 8 dz2 Cor( 3d) 1.00000 -2.60443 96 Br 8 dz2 Ryd( 4d) 0.00033 0.62445 97 H 9 s Val( 1s) 0.37146 0.10132 98 H 9 s Ryd( 2s) 0.00059 0.61514 99 H 10 s Val( 1s) 0.37146 0.10132 100 H 10 s Ryd( 2s) 0.00059 0.61514 101 H 11 s Val( 1s) 0.37976 0.09030 102 H 11 s Ryd( 2s) 0.00044 0.65883 103 H 12 s Val( 1s) 0.38394 0.08316 104 H 12 s Ryd( 2s) 0.00061 0.65550 105 H 13 s Val( 1s) 0.39121 0.08003 106 H 13 s Ryd( 2s) 0.00168 0.66006 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.34760 1.00000 2.34261 0.00500 3.34760 C 2 -0.29100 1.00000 2.28402 0.00699 3.29100 C 3 -0.34760 1.00000 2.34261 0.00500 3.34760 H 4 0.11980 0.00000 0.37976 0.00044 0.38020 H 5 0.10711 0.00000 0.39121 0.00168 0.39289 H 6 0.11546 0.00000 0.38394 0.00061 0.38454 C 7 -0.21558 1.00000 2.20702 0.00856 3.21558 Br 8 -0.23886 13.99994 3.73459 0.00434 17.73886 H 9 0.12795 0.00000 0.37146 0.00059 0.37205 H 10 0.12795 0.00000 0.37146 0.00059 0.37205 H 11 0.11980 0.00000 0.37976 0.00044 0.38020 H 12 0.11546 0.00000 0.38394 0.00061 0.38454 H 13 0.10711 0.00000 0.39121 0.00168 0.39289 ==================================================================== * Total * -0.50000 17.99993 15.96357 0.03650 34.00000 Natural Population --------------------------------------------------------- Core 17.99993 ( 99.9996% of 18) Valence 15.96357 ( 99.7723% of 16) Natural Minimal Basis 33.96350 ( 99.8926% of 34) Natural Rydberg Basis 0.03650 ( 0.1074% of 34) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.55)2p( 1.79) C 2 [core]2s( 0.48)2p( 1.80)3p( 0.01) C 3 [core]2s( 0.55)2p( 1.79) H 4 1s( 0.38) H 5 1s( 0.39) H 6 1s( 0.38) C 7 [core]2s( 0.56)2p( 1.65) Br 8 [core]4s( 0.97)4p( 2.76) H 9 1s( 0.37) H 10 1s( 0.37) H 11 1s( 0.38) H 12 1s( 0.38) H 13 1s( 0.39) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 0.95 33.69104 0.30896 18 12 0 4 1 1 2 2 0.82 33.69104 0.30896 18 12 0 4 1 1 3 2 0.76 33.69446 0.30554 18 12 0 4 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 17.99993 (100.000% of 18) Valence Lewis 15.69453 ( 98.091% of 16) ================== ============================= Total Lewis 33.69446 ( 99.101% of 34) ----------------------------------------------------- Valence non-Lewis 0.27972 ( 0.823% of 34) Rydberg non-Lewis 0.02583 ( 0.076% of 34) ================== ============================= Total non-Lewis 0.30554 ( 0.899% of 34) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.00000) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.00000) CR ( 1)Br 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.00000) CR ( 2)Br 8 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (0.99996) CR ( 3)Br 8 s(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.00000) CR ( 4)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (0.99999) CR ( 5)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.00000) CR ( 6)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.00000) CR ( 7)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.00000) CR ( 8)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.00000) CR ( 9)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.00000) CR (10)Br 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.00000) CR (11)Br 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.00000) CR (12)Br 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.00000) CR (13)Br 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 18. (1.00000) CR (14)Br 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 19. (0.76894) LP ( 1) C 2 s( 2.28%)p42.79( 97.70%)d 0.01( 0.02%) 0.0000 0.1502 0.0160 0.0029 -0.9719 0.0295 0.1778 -0.0039 0.0000 0.0000 -0.0118 0.0000 0.0000 -0.0029 -0.0021 20. (0.99929) LP ( 1)Br 8 s( 89.80%)p 0.11( 10.20%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.9476 0.0023 0.0002 -0.0001 0.0001 0.0000 0.0000 -0.3194 -0.0019 0.0000 0.0000 0.0047 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0036 0.0000 0.0032 21. (0.99748) LP ( 2)Br 8 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0073 0.0000 0.0000 0.0000 -0.0121 0.0000 -0.0029 0.0000 0.0000 0.0000 0.0000 22. (0.99568) LP ( 3)Br 8 s( 0.01%)p 1.00( 99.98%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0080 -0.0031 0.0009 -0.0002 0.0000 0.0000 0.0000 0.0090 0.0018 0.0000 0.0000 -0.9998 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0109 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0022 0.0000 -0.0002 23. (0.99307) BD ( 1) C 1- C 2 ( 49.30%) 0.7021* C 1 s( 28.92%)p 2.46( 71.03%)d 0.00( 0.06%) 0.0000 0.5376 -0.0108 -0.0030 -0.0006 -0.0060 0.4346 0.0049 -0.7220 -0.0071 0.0003 -0.0009 -0.0181 -0.0046 0.0144 ( 50.70%) 0.7120* C 2 s( 32.00%)p 2.12( 67.96%)d 0.00( 0.04%) 0.0000 0.5657 0.0046 0.0009 0.0098 -0.0044 -0.4239 -0.0039 0.7069 -0.0002 -0.0012 0.0019 -0.0155 -0.0025 0.0119 24. (0.99512) BD ( 1) C 1- H 11 ( 62.05%) 0.7877* C 1 s( 24.31%)p 3.11( 75.61%)d 0.00( 0.08%) 0.0000 0.4930 0.0015 0.0009 -0.1710 0.0004 0.5168 -0.0160 0.6779 0.0058 -0.0057 -0.0075 0.0232 -0.0094 0.0112 ( 37.95%) 0.6160* H 11 s(100.00%) 1.0000 0.0005 25. (0.99445) BD ( 1) C 1- H 12 ( 61.75%) 0.7858* C 1 s( 23.92%)p 3.18( 75.99%)d 0.00( 0.09%) 0.0000 0.4891 0.0019 0.0009 -0.5942 0.0034 -0.6373 0.0008 -0.0195 0.0159 0.0259 0.0020 0.0018 -0.0023 -0.0139 ( 38.25%) 0.6184* H 12 s(100.00%) 1.0000 0.0000 26. (0.99416) BD ( 1) C 1- H 13 ( 61.49%) 0.7841* C 1 s( 22.85%)p 3.37( 77.06%)d 0.00( 0.09%) 0.0000 0.4779 0.0044 0.0009 0.7851 -0.0048 -0.3695 -0.0027 0.1324 0.0142 -0.0199 0.0060 -0.0031 0.0166 -0.0139 ( 38.51%) 0.6206* H 13 s(100.00%) 1.0000 -0.0013 27. (0.99307) BD ( 1) C 2- C 3 ( 50.70%) 0.7120* C 2 s( 32.00%)p 2.12( 67.96%)d 0.00( 0.04%) 0.0000 0.5657 0.0046 0.0009 0.0098 -0.0044 -0.4239 -0.0039 -0.7069 0.0002 -0.0012 -0.0019 0.0155 -0.0025 0.0119 ( 49.30%) 0.7021* C 3 s( 28.92%)p 2.46( 71.03%)d 0.00( 0.06%) 0.0000 0.5376 -0.0108 -0.0030 -0.0006 -0.0060 0.4346 0.0049 0.7220 0.0071 0.0003 0.0009 0.0181 -0.0046 0.0144 28. (0.99418) BD ( 1) C 2- C 7 ( 50.12%) 0.7079* C 2 s( 33.72%)p 1.96( 66.22%)d 0.00( 0.05%) 0.0000 0.5807 -0.0031 -0.0008 0.2322 -0.0035 0.7798 0.0125 0.0000 0.0000 0.0114 0.0000 0.0000 -0.0143 -0.0141 ( 49.88%) 0.7063* C 7 s( 35.52%)p 1.81( 64.40%)d 0.00( 0.08%) 0.0000 0.5957 -0.0200 -0.0020 -0.1251 -0.0157 -0.7922 -0.0227 0.0000 0.0000 0.0067 0.0000 0.0000 -0.0235 -0.0128 29. (0.99512) BD ( 1) C 3- H 4 ( 62.05%) 0.7877* C 3 s( 24.31%)p 3.11( 75.61%)d 0.00( 0.08%) 0.0000 0.4930 0.0015 0.0009 -0.1710 0.0004 0.5168 -0.0160 -0.6779 -0.0058 -0.0057 0.0075 -0.0232 -0.0094 0.0112 ( 37.95%) 0.6160* H 4 s(100.00%) 1.0000 0.0005 30. (0.99416) BD ( 1) C 3- H 5 ( 61.49%) 0.7841* C 3 s( 22.85%)p 3.37( 77.06%)d 0.00( 0.09%) 0.0000 0.4779 0.0044 0.0009 0.7851 -0.0048 -0.3695 -0.0027 -0.1324 -0.0142 -0.0199 -0.0060 0.0031 0.0166 -0.0139 ( 38.51%) 0.6206* H 5 s(100.00%) 1.0000 -0.0013 31. (0.99445) BD ( 1) C 3- H 6 ( 61.75%) 0.7858* C 3 s( 23.92%)p 3.18( 75.99%)d 0.00( 0.09%) 0.0000 0.4891 0.0019 0.0009 -0.5942 0.0034 -0.6373 0.0008 0.0195 -0.0159 0.0259 -0.0020 -0.0018 -0.0023 -0.0139 ( 38.25%) 0.6184* H 6 s(100.00%) 1.0000 0.0000 32. (0.99731) BD ( 1) C 7-Br 8 ( 31.76%) 0.5636* C 7 s( 7.45%)p12.41( 92.42%)d 0.02( 0.13%) 0.0000 -0.2709 -0.0334 -0.0012 -0.9592 0.0386 -0.0514 -0.0084 0.0000 0.0000 -0.0063 0.0000 0.0000 -0.0293 0.0195 ( 68.24%) 0.8261*Br 8 s( 10.21%)p 8.78( 89.64%)d 0.01( 0.15%) 0.0000 0.0000 0.0000 0.3188 -0.0221 -0.0022 0.0005 0.0000 0.0000 0.0000 0.9463 0.0289 0.0000 0.0000 0.0112 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0332 0.0000 0.0185 33. (0.99403) BD ( 1) C 7- H 9 ( 63.03%) 0.7939* C 7 s( 28.55%)p 2.50( 71.35%)d 0.00( 0.10%) 0.0000 0.5343 0.0006 0.0008 -0.1735 -0.0028 0.4285 0.0185 -0.7067 0.0080 -0.0056 0.0112 -0.0210 -0.0080 0.0190 ( 36.97%) 0.6080* H 9 s(100.00%) 1.0000 0.0021 34. (0.99403) BD ( 1) C 7- H 10 ( 63.03%) 0.7939* C 7 s( 28.55%)p 2.50( 71.35%)d 0.00( 0.10%) 0.0000 0.5343 0.0006 0.0008 -0.1735 -0.0028 0.4285 0.0185 0.7067 -0.0080 -0.0056 -0.0112 0.0210 -0.0080 0.0190 ( 36.97%) 0.6080* H 10 s(100.00%) 1.0000 0.0021 ---------------- non-Lewis ---------------------------------------------------- 35. (0.00743) BD*( 1) C 1- C 2 ( 50.70%) 0.7120* C 1 s( 28.92%)p 2.46( 71.03%)d 0.00( 0.06%) 0.0000 -0.5376 0.0108 0.0030 0.0006 0.0060 -0.4346 -0.0049 0.7220 0.0071 -0.0003 0.0009 0.0181 0.0046 -0.0144 ( 49.30%) -0.7021* C 2 s( 32.00%)p 2.12( 67.96%)d 0.00( 0.04%) 0.0000 -0.5657 -0.0046 -0.0009 -0.0098 0.0044 0.4239 0.0039 -0.7069 0.0002 0.0012 -0.0019 0.0155 0.0025 -0.0119 36. (0.00347) BD*( 1) C 1- H 11 ( 37.95%) 0.6160* C 1 s( 24.31%)p 3.11( 75.61%)d 0.00( 0.08%) 0.0000 -0.4930 -0.0015 -0.0009 0.1710 -0.0004 -0.5168 0.0160 -0.6779 -0.0058 0.0057 0.0075 -0.0232 0.0094 -0.0112 ( 62.05%) -0.7877* H 11 s(100.00%) -1.0000 -0.0005 37. (0.00580) BD*( 1) C 1- H 12 ( 38.25%) 0.6184* C 1 s( 23.92%)p 3.18( 75.99%)d 0.00( 0.09%) 0.0000 -0.4891 -0.0019 -0.0009 0.5942 -0.0034 0.6373 -0.0008 0.0195 -0.0159 -0.0259 -0.0020 -0.0018 0.0023 0.0139 ( 61.75%) -0.7858* H 12 s(100.00%) -1.0000 0.0000 38. (0.01354) BD*( 1) C 1- H 13 ( 38.51%) 0.6206* C 1 s( 22.85%)p 3.37( 77.06%)d 0.00( 0.09%) 0.0000 -0.4779 -0.0044 -0.0009 -0.7851 0.0048 0.3695 0.0027 -0.1324 -0.0142 0.0199 -0.0060 0.0031 -0.0166 0.0139 ( 61.49%) -0.7841* H 13 s(100.00%) -1.0000 0.0013 39. (0.00743) BD*( 1) C 2- C 3 ( 49.30%) 0.7021* C 2 s( 32.00%)p 2.12( 67.96%)d 0.00( 0.04%) 0.0000 0.5657 0.0046 0.0009 0.0098 -0.0044 -0.4239 -0.0039 -0.7069 0.0002 -0.0012 -0.0019 0.0155 -0.0025 0.0119 ( 50.70%) -0.7120* C 3 s( 28.92%)p 2.46( 71.03%)d 0.00( 0.06%) 0.0000 0.5376 -0.0108 -0.0030 -0.0006 -0.0060 0.4346 0.0049 0.7220 0.0071 0.0003 0.0009 0.0181 -0.0046 0.0144 40. (0.00854) BD*( 1) C 2- C 7 ( 49.88%) 0.7063* C 2 s( 33.72%)p 1.96( 66.22%)d 0.00( 0.05%) 0.0000 -0.5807 0.0031 0.0008 -0.2322 0.0035 -0.7798 -0.0125 0.0000 0.0000 -0.0114 0.0000 0.0000 0.0143 0.0141 ( 50.12%) -0.7079* C 7 s( 35.52%)p 1.81( 64.40%)d 0.00( 0.08%) 0.0000 -0.5957 0.0200 0.0020 0.1251 0.0157 0.7922 0.0227 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0235 0.0128 41. (0.00347) BD*( 1) C 3- H 4 ( 37.95%) 0.6160* C 3 s( 24.31%)p 3.11( 75.61%)d 0.00( 0.08%) 0.0000 -0.4930 -0.0015 -0.0009 0.1710 -0.0004 -0.5168 0.0160 0.6779 0.0058 0.0057 -0.0075 0.0232 0.0094 -0.0112 ( 62.05%) -0.7877* H 4 s(100.00%) -1.0000 -0.0005 42. (0.01354) BD*( 1) C 3- H 5 ( 38.51%) 0.6206* C 3 s( 22.85%)p 3.37( 77.06%)d 0.00( 0.09%) 0.0000 -0.4779 -0.0044 -0.0009 -0.7851 0.0048 0.3695 0.0027 0.1324 0.0142 0.0199 0.0060 -0.0031 -0.0166 0.0139 ( 61.49%) -0.7841* H 5 s(100.00%) -1.0000 0.0013 43. (0.00580) BD*( 1) C 3- H 6 ( 38.25%) 0.6184* C 3 s( 23.92%)p 3.18( 75.99%)d 0.00( 0.09%) 0.0000 -0.4891 -0.0019 -0.0009 0.5942 -0.0034 0.6373 -0.0008 -0.0195 0.0159 -0.0259 0.0020 0.0018 0.0023 0.0139 ( 61.75%) -0.7858* H 6 s(100.00%) -1.0000 0.0000 44. (0.19819) BD*( 1) C 7-Br 8 ( 68.24%) 0.8261* C 7 s( 7.45%)p12.41( 92.42%)d 0.02( 0.13%) 0.0000 0.2709 0.0334 0.0012 0.9592 -0.0386 0.0514 0.0084 0.0000 0.0000 0.0063 0.0000 0.0000 0.0293 -0.0195 ( 31.76%) -0.5636*Br 8 s( 10.21%)p 8.78( 89.64%)d 0.01( 0.15%) 0.0000 0.0000 0.0000 -0.3188 0.0221 0.0022 -0.0005 0.0000 0.0000 0.0000 -0.9463 -0.0289 0.0000 0.0000 -0.0112 -0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0332 0.0000 -0.0185 45. (0.00625) BD*( 1) C 7- H 9 ( 36.97%) 0.6080* C 7 s( 28.55%)p 2.50( 71.35%)d 0.00( 0.10%) 0.0000 -0.5343 -0.0006 -0.0008 0.1735 0.0028 -0.4285 -0.0185 0.7067 -0.0080 0.0056 -0.0112 0.0210 0.0080 -0.0190 ( 63.03%) -0.7939* H 9 s(100.00%) -1.0000 -0.0021 46. (0.00625) BD*( 1) C 7- H 10 ( 36.97%) 0.6080* C 7 s( 28.55%)p 2.50( 71.35%)d 0.00( 0.10%) 0.0000 -0.5343 -0.0006 -0.0008 0.1735 0.0028 -0.4285 -0.0185 -0.7067 0.0080 0.0056 0.0112 -0.0210 0.0080 -0.0190 ( 63.03%) -0.7939* H 10 s(100.00%) -1.0000 -0.0021 47. (0.00150) RY ( 1) C 1 s( 0.37%)p99.99( 93.83%)d15.62( 5.80%) 0.0000 -0.0003 0.0605 -0.0069 -0.0029 -0.2251 -0.0163 -0.8455 -0.0106 -0.4152 -0.0696 0.0279 0.1176 0.0800 0.1792 48. (0.00089) RY ( 2) C 1 s( 2.51%)p23.81( 59.78%)d15.02( 37.71%) 0.0000 -0.0053 0.1571 -0.0202 -0.0211 -0.7130 0.0068 0.0701 0.0013 0.2898 -0.3911 0.4365 -0.1294 0.0664 -0.1119 49. (0.00016) RY ( 3) C 1 s( 27.46%)p 1.51( 41.57%)d 1.13( 30.97%) 0.0000 -0.0090 0.5095 -0.1221 0.0111 -0.1123 0.0107 -0.2655 -0.0093 0.5764 0.3845 -0.3820 -0.1098 -0.0245 0.0572 50. (0.00005) RY ( 4) C 1 s( 18.08%)p 3.66( 66.13%)d 0.87( 15.79%) 51. (0.00002) RY ( 5) C 1 s( 33.70%)p 0.62( 20.88%)d 1.35( 45.42%) 52. (0.00001) RY ( 6) C 1 s( 12.75%)p 0.86( 11.00%)d 5.98( 76.25%) 53. (0.00000) RY ( 7) C 1 s( 5.32%)p 0.06( 0.33%)d17.72( 94.34%) 54. (0.00000) RY ( 8) C 1 s( 2.01%)p 1.39( 2.80%)d47.32( 95.19%) 55. (0.00000) RY ( 9) C 1 s( 78.39%)p 0.02( 1.21%)d 0.26( 20.40%) 56. (0.00000) RY (10) C 1 s( 19.41%)p 0.14( 2.78%)d 4.01( 77.81%) 57. (0.00229) RY ( 1) C 2 s( 1.24%)p77.65( 96.60%)d 1.74( 2.16%) 0.0000 0.0033 0.1114 0.0043 0.0333 0.9765 -0.0039 -0.1065 0.0000 0.0000 -0.1347 0.0000 0.0000 0.0397 -0.0436 58. (0.00132) RY ( 2) C 2 s( 0.00%)p 1.00( 89.88%)d 0.11( 10.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0072 0.9480 0.0000 -0.0044 0.3181 0.0000 0.0000 59. (0.00087) RY ( 3) C 2 s( 0.29%)p99.99( 89.92%)d33.49( 9.79%) 0.0000 0.0015 0.0501 0.0203 0.0032 -0.1144 0.0052 -0.9413 0.0000 0.0000 0.0136 0.0000 0.0000 -0.1248 -0.2865 60. (0.00021) RY ( 4) C 2 s( 56.94%)p 0.05( 2.70%)d 0.71( 40.36%) 0.0000 -0.0035 0.7533 -0.0429 0.0160 -0.1596 0.0143 -0.0323 0.0000 0.0000 -0.5801 0.0000 0.0000 0.0333 0.2569 61. (0.00017) RY ( 5) C 2 s( 14.29%)p 0.66( 9.44%)d 5.34( 76.27%) 0.0000 -0.0040 0.3576 -0.1226 0.0007 -0.0111 -0.0237 0.3062 0.0000 0.0000 0.0966 0.0000 0.0000 -0.4107 -0.7646 62. (0.00014) RY ( 6) C 2 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0040 0.0245 0.0000 0.9979 -0.0593 0.0000 0.0000 63. (0.00013) RY ( 7) C 2 s( 27.69%)p 0.01( 0.36%)d 2.60( 71.95%) 0.0000 0.0000 0.4890 -0.1945 -0.0013 0.0216 0.0026 -0.0557 0.0000 0.0000 0.7083 0.0000 0.0000 0.4598 0.0797 64. (0.00009) RY ( 8) C 2 s( 0.00%)p 1.00( 10.11%)d 8.89( 89.89%) 65. (0.00004) RY ( 9) C 2 s( 36.19%)p 0.02( 0.89%)d 1.74( 62.92%) 66. (0.00000) RY (10) C 2 s( 63.34%)p 0.00( 0.20%)d 0.58( 36.46%) 67. (0.00150) RY ( 1) C 3 s( 0.37%)p99.99( 93.83%)d15.62( 5.80%) 0.0000 -0.0003 0.0605 -0.0069 -0.0029 -0.2251 -0.0163 -0.8455 0.0106 0.4152 -0.0696 -0.0279 -0.1176 0.0800 0.1792 68. (0.00089) RY ( 2) C 3 s( 2.51%)p23.81( 59.78%)d15.02( 37.71%) 0.0000 -0.0053 0.1571 -0.0202 -0.0211 -0.7130 0.0068 0.0701 -0.0013 -0.2898 -0.3911 -0.4365 0.1294 0.0664 -0.1119 69. (0.00016) RY ( 3) C 3 s( 27.46%)p 1.51( 41.57%)d 1.13( 30.97%) 0.0000 -0.0090 0.5095 -0.1221 0.0111 -0.1123 0.0107 -0.2655 0.0093 -0.5764 0.3845 0.3820 0.1098 -0.0245 0.0572 70. (0.00005) RY ( 4) C 3 s( 18.08%)p 3.66( 66.13%)d 0.87( 15.79%) 71. (0.00002) RY ( 5) C 3 s( 33.70%)p 0.62( 20.88%)d 1.35( 45.42%) 72. (0.00001) RY ( 6) C 3 s( 12.75%)p 0.86( 11.00%)d 5.98( 76.25%) 73. (0.00000) RY ( 7) C 3 s( 5.32%)p 0.06( 0.33%)d17.72( 94.34%) 74. (0.00000) RY ( 8) C 3 s( 2.01%)p 1.39( 2.80%)d47.32( 95.19%) 75. (0.00000) RY ( 9) C 3 s( 78.39%)p 0.02( 1.21%)d 0.26( 20.40%) 76. (0.00000) RY (10) C 3 s( 19.41%)p 0.14( 2.78%)d 4.01( 77.81%) 77. (0.00044) RY ( 1) H 4 s(100.00%) -0.0005 1.0000 78. (0.00167) RY ( 1) H 5 s(100.00%) 0.0013 1.0000 79. (0.00061) RY ( 1) H 6 s(100.00%) 0.0000 1.0000 80. (0.00219) RY ( 1) C 7 s( 0.00%)p 1.00( 94.32%)d 0.06( 5.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0155 0.9711 0.0000 -0.1130 -0.2097 0.0000 0.0000 81. (0.00187) RY ( 2) C 7 s( 3.69%)p 6.18( 22.80%)d19.91( 73.50%) 0.0000 0.0006 0.1862 0.0473 -0.0528 -0.4732 0.0066 -0.0362 0.0000 0.0000 0.5687 0.0000 0.0000 0.5777 -0.2792 82. (0.00115) RY ( 3) C 7 s( 5.22%)p16.36( 85.46%)d 1.78( 9.31%) 0.0000 0.0029 0.2268 0.0282 -0.0130 0.2475 -0.0407 0.8897 0.0000 0.0000 -0.1166 0.0000 0.0000 0.2797 -0.0359 83. (0.00032) RY ( 4) C 7 s( 20.88%)p 2.60( 54.29%)d 1.19( 24.84%) 0.0000 -0.0218 0.4408 -0.1182 -0.0258 -0.7227 -0.0078 0.1407 0.0000 0.0000 -0.3864 0.0000 0.0000 -0.3093 0.0582 84. (0.00016) RY ( 5) C 7 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0290 -0.0174 0.0000 0.8449 -0.5338 0.0000 0.0000 85. (0.00002) RY ( 6) C 7 s( 11.60%)p 0.46( 5.31%)d 7.17( 83.09%) 86. (0.00001) RY ( 7) C 7 s( 8.73%)p 1.01( 8.80%)d 9.45( 82.47%) 87. (0.00001) RY ( 8) C 7 s( 0.00%)p 1.00( 5.67%)d16.62( 94.33%) 88. (0.00000) RY ( 9) C 7 s( 85.15%)p 0.00( 0.28%)d 0.17( 14.57%) 89. (0.00000) RY (10) C 7 s( 64.67%)p 0.36( 23.41%)d 0.18( 11.92%) 90. (0.00235) RY ( 1)Br 8 s( 17.75%)p 3.09( 54.90%)d 1.54( 27.35%) 0.0000 0.0000 0.0000 0.0158 0.4142 -0.0751 0.0061 -0.0009 0.0000 0.0000 0.0442 -0.7181 0.0000 0.0000 -0.0007 -0.1772 0.0000 0.0000 0.0000 0.0000 0.0000 0.3031 0.0000 0.0000 0.0000 0.0000 0.0000 0.3223 0.0000 -0.2788 91. (0.00032) RY ( 2)Br 8 s( 0.00%)p 1.00( 27.75%)d 2.60( 72.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0062 -0.5268 0.0000 0.0000 0.0000 0.8476 0.0000 -0.0642 0.0000 0.0000 0.0000 0.0000 92. (0.00026) RY ( 3)Br 8 s( 0.95%)p28.48( 26.93%)d76.25( 72.12%) 0.0000 0.0000 0.0000 0.0033 0.0965 -0.0103 0.0050 -0.0014 0.0000 0.0000 0.0167 -0.2345 0.0000 0.0000 -0.0067 0.4626 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7793 0.0000 0.0000 0.0000 0.0000 0.0000 0.3375 0.0000 0.0019 93. (0.00001) RY ( 4)Br 8 s( 29.43%)p 1.38( 40.62%)d 1.02( 29.95%) 94. (0.00001) RY ( 5)Br 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 95. (0.00001) RY ( 6)Br 8 s( 42.26%)p 0.41( 17.42%)d 0.95( 40.32%) 96. (0.00001) RY ( 7)Br 8 s( 0.00%)p 1.00( 72.26%)d 0.38( 27.74%) 97. (0.00000) RY ( 8)Br 8 s( 46.89%)p 0.58( 27.41%)d 0.55( 25.71%) 98. (0.00000) RY ( 9)Br 8 s( 40.36%)p 0.04( 1.75%)d 1.43( 57.89%) 99. (0.00000) RY (10)Br 8 s( 96.66%)p 0.02( 1.61%)d 0.02( 1.73%) 100. (0.00000) RY (11)Br 8 s( 99.84%)p 0.00( 0.09%)d 0.00( 0.07%) 101. (0.00000) RY (12)Br 8 s( 25.87%)p 1.14( 29.43%)d 1.73( 44.70%) 102. (0.00059) RY ( 1) H 9 s(100.00%) -0.0021 1.0000 103. (0.00059) RY ( 1) H 10 s(100.00%) -0.0021 1.0000 104. (0.00044) RY ( 1) H 11 s(100.00%) -0.0005 1.0000 105. (0.00061) RY ( 1) H 12 s(100.00%) 0.0000 1.0000 106. (0.00167) RY ( 1) H 13 s(100.00%) 0.0013 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 =============================================================================== 19. LP ( 1) C 2 -- -- 90.0 168.4 -- -- -- -- 21. LP ( 2)Br 8 -- -- 1.0 194.7 -- -- -- -- 22. LP ( 3)Br 8 -- -- 90.0 91.0 -- -- -- -- 28. BD ( 1) C 2- C 7 90.0 77.1 90.0 74.0 3.1 90.0 260.2 3.1 32. BD ( 1) C 7-Br 8 90.0 5.5 90.0 3.9 1.6 90.0 180.6 4.9 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. Br 8:- C 7-: C 2 56.8/43.2 1.9644 32 19 41 42 19 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.25 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 19. LP ( 1) C 2 36. BD*( 1) C 1- H 11 0.53 0.63 0.023 19. LP ( 1) C 2 37. BD*( 1) C 1- H 12 1.58 0.62 0.040 19. LP ( 1) C 2 38. BD*( 1) C 1- H 13 5.14 0.61 0.071 19. LP ( 1) C 2 40. BD*( 1) C 2- C 7 0.26 0.67 0.017 19. LP ( 1) C 2 41. BD*( 1) C 3- H 4 0.53 0.63 0.023 19. LP ( 1) C 2 42. BD*( 1) C 3- H 5 5.14 0.61 0.071 19. LP ( 1) C 2 43. BD*( 1) C 3- H 6 1.58 0.62 0.040 19. LP ( 1) C 2 44. BD*( 1) C 7-Br 8 41.55 0.17 0.105 19. LP ( 1) C 2 45. BD*( 1) C 7- H 9 0.59 0.65 0.025 19. LP ( 1) C 2 46. BD*( 1) C 7- H 10 0.59 0.65 0.025 19. LP ( 1) C 2 48. RY ( 2) C 1 0.86 1.41 0.044 19. LP ( 1) C 2 68. RY ( 2) C 3 0.86 1.41 0.044 19. LP ( 1) C 2 81. RY ( 2) C 7 1.46 1.81 0.065 21. LP ( 2)Br 8 45. BD*( 1) C 7- H 9 0.28 0.72 0.018 21. LP ( 2)Br 8 46. BD*( 1) C 7- H 10 0.28 0.72 0.018 22. LP ( 3)Br 8 40. BD*( 1) C 2- C 7 0.55 0.74 0.026 23. BD ( 1) C 1- C 2 41. BD*( 1) C 3- H 4 0.60 1.00 0.031 23. BD ( 1) C 1- C 2 45. BD*( 1) C 7- H 9 0.79 1.02 0.036 23. BD ( 1) C 1- C 2 67. RY ( 1) C 3 0.37 1.34 0.028 23. BD ( 1) C 1- C 2 80. RY ( 1) C 7 0.58 1.43 0.036 24. BD ( 1) C 1- H 11 39. BD*( 1) C 2- C 3 1.67 0.89 0.049 24. BD ( 1) C 1- H 11 59. RY ( 3) C 2 0.33 1.45 0.028 25. BD ( 1) C 1- H 12 40. BD*( 1) C 2- C 7 1.43 0.96 0.047 26. BD ( 1) C 1- H 13 57. RY ( 1) C 2 0.39 1.15 0.027 27. BD ( 1) C 2- C 3 36. BD*( 1) C 1- H 11 0.60 1.00 0.031 27. BD ( 1) C 2- C 3 46. BD*( 1) C 7- H 10 0.79 1.02 0.036 27. BD ( 1) C 2- C 3 47. RY ( 1) C 1 0.37 1.34 0.028 27. BD ( 1) C 2- C 3 80. RY ( 1) C 7 0.58 1.43 0.036 28. BD ( 1) C 2- C 7 35. BD*( 1) C 1- C 2 0.29 1.03 0.022 28. BD ( 1) C 2- C 7 37. BD*( 1) C 1- H 12 0.43 1.05 0.027 28. BD ( 1) C 2- C 7 39. BD*( 1) C 2- C 3 0.29 1.03 0.022 28. BD ( 1) C 2- C 7 43. BD*( 1) C 3- H 6 0.43 1.05 0.027 28. BD ( 1) C 2- C 7 45. BD*( 1) C 7- H 9 0.28 1.08 0.022 28. BD ( 1) C 2- C 7 46. BD*( 1) C 7- H 10 0.28 1.08 0.022 28. BD ( 1) C 2- C 7 47. RY ( 1) C 1 0.51 1.39 0.034 28. BD ( 1) C 2- C 7 67. RY ( 1) C 3 0.51 1.39 0.034 29. BD ( 1) C 3- H 4 35. BD*( 1) C 1- C 2 1.67 0.89 0.049 29. BD ( 1) C 3- H 4 59. RY ( 3) C 2 0.33 1.45 0.028 30. BD ( 1) C 3- H 5 57. RY ( 1) C 2 0.39 1.15 0.027 31. BD ( 1) C 3- H 6 40. BD*( 1) C 2- C 7 1.43 0.96 0.047 32. BD ( 1) C 7-Br 8 44. BD*( 1) C 7-Br 8 1.16 0.41 0.027 32. BD ( 1) C 7-Br 8 57. RY ( 1) C 2 0.26 1.09 0.021 33. BD ( 1) C 7- H 9 35. BD*( 1) C 1- C 2 1.83 0.92 0.052 33. BD ( 1) C 7- H 9 58. RY ( 2) C 2 0.51 1.58 0.036 34. BD ( 1) C 7- H 10 39. BD*( 1) C 2- C 3 1.83 0.92 0.052 34. BD ( 1) C 7- H 10 58. RY ( 2) C 2 0.51 1.58 0.036 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C4H8Br) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.00000 -10.19429 2. CR ( 1) C 2 1.00000 -10.22736 3. CR ( 1) C 3 1.00000 -10.19429 4. CR ( 1) C 7 1.00000 -10.23649 5. CR ( 1)Br 8 1.00000 -475.28296 6. CR ( 2)Br 8 1.00000 -50.44726 7. CR ( 3)Br 8 0.99996 -27.48692 8. CR ( 4)Br 8 1.00000 -24.47260 9. CR ( 5)Br 8 0.99999 -38.38074 10. CR ( 6)Br 8 1.00000 -24.46231 11. CR ( 7)Br 8 1.00000 -38.37542 12. CR ( 8)Br 8 1.00000 -24.46175 13. CR ( 9)Br 8 1.00000 -38.37512 14. CR (10)Br 8 1.00000 -2.61131 15. CR (11)Br 8 1.00000 -2.61081 16. CR (12)Br 8 1.00000 -2.60148 17. CR (13)Br 8 1.00000 -2.61134 18. CR (14)Br 8 1.00000 -2.60443 19. LP ( 1) C 2 0.76894 -0.18507 44(v),38(v),42(v),37(v) 43(v),81(v),48(v),68(v) 45(v),46(v),36(v),41(v) 40(g) 20. LP ( 1)Br 8 0.99929 -0.68086 21. LP ( 2)Br 8 0.99748 -0.25916 45(v),46(v) 22. LP ( 3)Br 8 0.99568 -0.25943 40(v) 23. BD ( 1) C 1- C 2 0.99307 -0.55823 45(v),41(v),80(v),67(v) 24. BD ( 1) C 1- H 11 0.99512 -0.47935 39(v),59(v) 25. BD ( 1) C 1- H 12 0.99445 -0.47989 40(v) 26. BD ( 1) C 1- H 13 0.99416 -0.47582 57(v) 27. BD ( 1) C 2- C 3 0.99307 -0.55823 46(v),36(v),80(v),47(v) 28. BD ( 1) C 2- C 7 0.99418 -0.61226 47(v),67(v),37(v),43(v) 35(g),39(g),45(g),46(g) 29. BD ( 1) C 3- H 4 0.99512 -0.47935 35(v),59(v) 30. BD ( 1) C 3- H 5 0.99416 -0.47582 57(v) 31. BD ( 1) C 3- H 6 0.99445 -0.47989 40(v) 32. BD ( 1) C 7-Br 8 0.99731 -0.42368 44(g),57(v) 33. BD ( 1) C 7- H 9 0.99403 -0.50922 35(v),58(v) 34. BD ( 1) C 7- H 10 0.99403 -0.50922 39(v),58(v) ------ non-Lewis ---------------------------------- 35. BD*( 1) C 1- C 2 0.00743 0.41288 36. BD*( 1) C 1- H 11 0.00347 0.44445 37. BD*( 1) C 1- H 12 0.00580 0.43622 38. BD*( 1) C 1- H 13 0.01354 0.42611 39. BD*( 1) C 2- C 3 0.00743 0.41288 40. BD*( 1) C 2- C 7 0.00854 0.48345 41. BD*( 1) C 3- H 4 0.00347 0.44445 42. BD*( 1) C 3- H 5 0.01354 0.42611 43. BD*( 1) C 3- H 6 0.00580 0.43622 44. BD*( 1) C 7-Br 8 0.19819 -0.01724 45. BD*( 1) C 7- H 9 0.00625 0.46315 46. BD*( 1) C 7- H 10 0.00625 0.46315 47. RY ( 1) C 1 0.00150 0.77885 48. RY ( 2) C 1 0.00089 1.22363 49. RY ( 3) C 1 0.00016 1.22612 50. RY ( 4) C 1 0.00005 1.10909 51. RY ( 5) C 1 0.00002 1.57890 52. RY ( 6) C 1 0.00001 1.81411 53. RY ( 7) C 1 0.00000 1.95924 54. RY ( 8) C 1 0.00000 1.87735 55. RY ( 9) C 1 0.00000 3.74277 56. RY (10) C 1 0.00000 2.20551 57. RY ( 1) C 2 0.00229 0.67023 58. RY ( 2) C 2 0.00132 1.07251 59. RY ( 3) C 2 0.00087 0.97274 60. RY ( 4) C 2 0.00021 1.53290 61. RY ( 5) C 2 0.00017 2.06238 62. RY ( 6) C 2 0.00014 1.86360 63. RY ( 7) C 2 0.00013 1.90888 64. RY ( 8) C 2 0.00009 2.11585 65. RY ( 9) C 2 0.00004 2.78041 66. RY (10) C 2 0.00000 3.12781 67. RY ( 1) C 3 0.00150 0.77885 68. RY ( 2) C 3 0.00089 1.22363 69. RY ( 3) C 3 0.00016 1.22612 70. RY ( 4) C 3 0.00005 1.10909 71. RY ( 5) C 3 0.00002 1.57890 72. RY ( 6) C 3 0.00001 1.81411 73. RY ( 7) C 3 0.00000 1.95924 74. RY ( 8) C 3 0.00000 1.87735 75. RY ( 9) C 3 0.00000 3.74277 76. RY (10) C 3 0.00000 2.20551 77. RY ( 1) H 4 0.00044 0.65855 78. RY ( 1) H 5 0.00167 0.66081 79. RY ( 1) H 6 0.00061 0.65550 80. RY ( 1) C 7 0.00219 0.86758 81. RY ( 2) C 7 0.00187 1.62989 82. RY ( 3) C 7 0.00115 0.66540 83. RY ( 4) C 7 0.00032 1.17480 84. RY ( 5) C 7 0.00016 2.01982 85. RY ( 6) C 7 0.00002 2.21296 86. RY ( 7) C 7 0.00001 1.77354 87. RY ( 8) C 7 0.00001 1.90442 88. RY ( 9) C 7 0.00000 3.92164 89. RY (10) C 7 0.00000 1.20825 90. RY ( 1)Br 8 0.00235 0.51840 91. RY ( 2)Br 8 0.00032 0.57649 92. RY ( 3)Br 8 0.00026 0.55228 93. RY ( 4)Br 8 0.00001 0.61974 94. RY ( 5)Br 8 0.00001 0.51929 95. RY ( 6)Br 8 0.00001 2.72290 96. RY ( 7)Br 8 0.00001 0.66111 97. RY ( 8)Br 8 0.00000 3.23292 98. RY ( 9)Br 8 0.00000 3.13679 99. RY (10)Br 8 0.00000 32.21111 100. RY (11)Br 8 0.00000 38.74177 101. RY (12)Br 8 0.00000 5.07826 102. RY ( 1) H 9 0.00059 0.61392 103. RY ( 1) H 10 0.00059 0.61392 104. RY ( 1) H 11 0.00044 0.65855 105. RY ( 1) H 12 0.00061 0.65550 106. RY ( 1) H 13 0.00167 0.66081 ------------------------------- Total Lewis 33.69446 ( 99.1013%) Valence non-Lewis 0.27972 ( 0.8227%) Rydberg non-Lewis 0.02583 ( 0.0760%) ------------------------------- Total unit 1 34.00000 (100.0000%) Charge unit 1 -0.50000 NATURAL RESONANCE THEORY ANALYSIS, alpha spin: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 Cs symmetry, 2 symmetry operator(s), 2 unique atom permutation(s) 2 initial TOPO matrices: NLS = 1; NBI = 1; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 2/2 0.06212070 2 2 0 37 0 0.722 0.508 2 20/22 0.06039868 19 53 -2 0 0 0.041 0.023 QPNRT(20/22): D(0)=0.07598965; D(w)=0.06039868; dbmax=0.041; dbrms=0.023 Timing(sec): search=0.42; Gram matrix=0.02; minimize=0.00; other=0.13 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 1 1 1 2. C 1 0 1 0 0 0 2 0 0 0 0 0 0 3. C 0 1 0 1 1 1 0 0 0 0 0 0 0 4. H 0 0 1 0 0 0 0 0 0 0 0 0 0 5. H 0 0 1 0 0 0 0 0 0 0 0 0 0 6. H 0 0 1 0 0 0 0 0 0 0 0 0 0 7. C 0 2 0 0 0 0 0 0 1 1 0 0 0 8. Br 0 0 0 0 0 0 0 4 0 0 0 0 0 9. H 0 0 0 0 0 0 1 0 0 0 0 0 0 10. H 0 0 0 0 0 0 1 0 0 0 0 0 0 11. H 1 0 0 0 0 0 0 0 0 0 0 0 0 12. H 1 0 0 0 0 0 0 0 0 0 0 0 0 13. H 1 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 40.10 2 32.84 ( C 2- C 7), C 7-Br 8, C 2, (Br 8) 3 7.27 C 1- C 2, ( C 1- H 13), ( C 2- C 7), C 7-Br 8, (Br 8), H 13 4 7.27 C 2- C 3, ( C 2- C 7), ( C 3- H 5), C 7-Br 8, H 5, (Br 8) 5 1.28 C 2- C 3, ( C 2- C 7), ( C 2- C 7), ( C 3- H 6), C 7-Br 8, C 2, C 7, (Br 8) 6 1.28 C 1- C 2, ( C 1- H 12), ( C 2- C 7), ( C 2- C 7), C 7-Br 8, C 2, C 7, (Br 8) 7 0.94 ( C 1- C 2), C 2- C 3, ( C 2- C 7), ( C 3- H 4), C 7-Br 8, C 1, C 2, (Br 8) 8 0.94 C 1- C 2, ( C 1- H 11), ( C 2- C 3), ( C 2- C 7), C 7-Br 8, C 2, C 3, (Br 8) 9 0.86 ( C 1- C 2), C 2- C 3, ( C 2- C 7), ( C 3- H 4), C 7-Br 8, C 2, H 4, (Br 8) 10 0.86 C 1- C 2, ( C 1- H 11), ( C 2- C 3), ( C 2- C 7), C 7-Br 8, C 2, (Br 8), H 11 11 0.84 C 1- C 2, ( C 1- H 13), ( C 2- C 7), C 7 12 0.84 C 2- C 3, ( C 2- C 7), ( C 3- H 5), C 7 13 0.66 ( C 2- C 3), C 2- C 7, ( C 7- H 10), H 10 14 0.66 ( C 1- C 2), C 2- C 7, ( C 7- H 9), H 9 15 0.61 ( C 1- C 2), C 2- C 7, ( C 7- H 9), C 1 16 0.61 ( C 2- C 3), C 2- C 7, ( C 7- H 10), C 3 17 0.55 ( C 1- C 2), C 7-Br 8, ( C 7- H 9), C 2, (Br 8), H 9 18 0.55 ( C 2- C 3), C 7-Br 8, ( C 7- H 10), C 2, (Br 8), H 10 19 0.51 ( C 2- C 3), C 7-Br 8, ( C 7- H 10), C 2, C 3, (Br 8) 20 0.51 ( C 1- C 2), C 7-Br 8, ( C 7- H 9), C 1, C 2, (Br 8) others 0.00 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0103 0.5353 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.4918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0435 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.5353 0.2057 0.5353 0.0000 0.0000 0.0000 0.7237 0.0000 0.0000 c 0.4918 --- 0.4918 0.0000 0.0000 0.0000 0.6084 0.0000 0.0000 i 0.0435 --- 0.0435 0.0000 0.0000 0.0000 0.1153 0.0000 0.0000 3. C t 0.0000 0.5353 0.0103 0.4910 0.4595 0.4936 0.0000 0.0000 0.0000 c 0.0000 0.4918 --- 0.3726 0.3539 0.3774 0.0000 0.0000 0.0000 i 0.0000 0.0435 --- 0.1184 0.1055 0.1162 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.4910 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.3726 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.1184 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.4595 0.0000 0.0364 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.3539 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.1055 0.0000 --- 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.4936 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.3774 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.1162 0.0000 0.0000 --- 0.0000 0.0000 0.0000 7. C t 0.0000 0.7237 0.0000 0.0000 0.0000 0.0000 0.0212 0.2784 0.4883 c 0.0000 0.6084 0.0000 0.0000 0.0000 0.0000 --- 0.1770 0.3608 i 0.0000 0.1153 0.0000 0.0000 0.0000 0.0000 --- 0.1014 0.1275 8. Br t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2784 1.7216 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1770 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1014 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4883 0.0000 0.0060 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3608 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1275 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4883 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3608 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1275 0.0000 0.0000 11. H t 0.4910 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.3726 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.4936 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.3774 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.4595 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.3539 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 ---- ------ ------ ------ ------ 1. C t 0.0000 0.4910 0.4936 0.4595 c 0.0000 0.3726 0.3774 0.3539 i 0.0000 0.1184 0.1162 0.1055 2. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 7. C t 0.4883 0.0000 0.0000 0.0000 c 0.3608 0.0000 0.0000 0.0000 i 0.1275 0.0000 0.0000 0.0000 8. Br t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 10. H t 0.0060 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 11. H t 0.0000 0.0043 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 --- 0.0000 13. H t 0.0000 0.0000 0.0000 0.0364 c 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 1.9793 1.5957 0.3837 3.9793 2. C 1.7943 1.5920 0.2023 4.0000 3. C 1.9793 1.5957 0.3837 3.9793 4. H 0.4910 0.3726 0.1184 0.9906 5. H 0.4595 0.3539 0.1055 0.9916 6. H 0.4936 0.3774 0.1162 0.9872 7. C 1.9788 1.5070 0.4718 4.0000 8. Br 0.2784 0.1770 0.1014 4.0000 9. H 0.4883 0.3608 0.1275 0.9888 10. H 0.4883 0.3608 0.1275 0.9888 11. H 0.4910 0.3726 0.1184 0.9906 12. H 0.4936 0.3774 0.1162 0.9872 13. H 0.4595 0.3539 0.1055 0.9916 $NRTSTRA STR ! Wgt=40.10%; rhoNL=0.36308; D(0)=0.08282 LONE 8 4 END BOND S 1 2 S 1 11 S 1 12 S 1 13 S 2 3 D 2 7 S 3 4 S 3 5 S 3 6 S 7 9 S 7 10 END END STR ! Wgt=32.84%; rhoNL=0.30554; D(0)=0.07599 LONE 2 1 8 3 END BOND S 1 2 S 1 11 S 1 12 S 1 13 S 2 3 S 2 7 S 3 4 S 3 5 S 3 6 S 7 8 S 7 9 S 7 10 END END STR ! Wgt=7.27%; rhoNL=0.87957; D(0)=0.12886 LONE 8 3 13 1 END BOND D 1 2 S 1 11 S 1 12 S 2 3 S 2 7 S 3 4 S 3 5 S 3 6 S 7 8 S 7 9 S 7 10 END END STR ! Wgt=7.27%; rhoNL=0.87957; D(0)=0.12886 LONE 5 1 8 3 END BOND S 1 2 S 1 11 S 1 12 S 1 13 D 2 3 S 2 7 S 3 4 S 3 6 S 7 8 S 7 9 S 7 10 END END STR ! Wgt=1.28%; rhoNL=1.16686; D(0)=0.14841 LONE 2 1 7 1 8 3 END BOND S 1 2 S 1 11 S 1 12 S 1 13 D 2 3 S 3 4 S 3 5 S 7 8 S 7 9 S 7 10 END END STR ! Wgt=1.28%; rhoNL=1.16686; D(0)=0.14841 LONE 2 1 7 1 8 3 END BOND D 1 2 S 1 11 S 1 13 S 2 3 S 3 4 S 3 5 S 3 6 S 7 8 S 7 9 S 7 10 END END $END *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.00000 -10.19494 2 C 1 s Val( 2s) 0.55779 -0.19862 3 C 1 s Ryd( 3s) 0.00012 1.23828 4 C 1 s Ryd( 4s) 0.00001 4.23933 5 C 1 px Val( 2p) 0.62869 -0.10228 6 C 1 px Ryd( 3p) 0.00022 0.64085 7 C 1 py Val( 2p) 0.61219 -0.09327 8 C 1 py Ryd( 3p) 0.00117 0.63058 9 C 1 pz Val( 2p) 0.57691 -0.07903 10 C 1 pz Ryd( 3p) 0.00065 0.57312 11 C 1 dxy Ryd( 3d) 0.00058 2.12425 12 C 1 dxz Ryd( 3d) 0.00006 1.80940 13 C 1 dyz Ryd( 3d) 0.00056 2.19577 14 C 1 dx2y2 Ryd( 3d) 0.00025 1.93401 15 C 1 dz2 Ryd( 3d) 0.00048 2.14723 16 C 2 s Cor( 1s) 1.00000 -10.21649 17 C 2 s Val( 2s) 0.44630 -0.10929 18 C 2 s Ryd( 3s) 0.00017 1.14278 19 C 2 s Ryd( 4s) 0.00002 4.18280 20 C 2 px Val( 2p) 0.14776 -0.03910 21 C 2 px Ryd( 3p) 0.00086 0.68865 22 C 2 py Val( 2p) 0.50379 -0.01488 23 C 2 py Ryd( 3p) 0.00094 0.79434 24 C 2 pz Val( 2p) 0.50438 -0.01486 25 C 2 pz Ryd( 3p) 0.00124 0.88790 26 C 2 dxy Ryd( 3d) 0.00023 1.99664 27 C 2 dxz Ryd( 3d) 0.00013 1.91567 28 C 2 dyz Ryd( 3d) 0.00042 2.31987 29 C 2 dx2y2 Ryd( 3d) 0.00055 2.21591 30 C 2 dz2 Ryd( 3d) 0.00049 2.26758 31 C 3 s Cor( 1s) 1.00000 -10.19494 32 C 3 s Val( 2s) 0.55779 -0.19862 33 C 3 s Ryd( 3s) 0.00012 1.23828 34 C 3 s Ryd( 4s) 0.00001 4.23933 35 C 3 px Val( 2p) 0.62869 -0.10228 36 C 3 px Ryd( 3p) 0.00022 0.64085 37 C 3 py Val( 2p) 0.61219 -0.09327 38 C 3 py Ryd( 3p) 0.00117 0.63058 39 C 3 pz Val( 2p) 0.57691 -0.07903 40 C 3 pz Ryd( 3p) 0.00065 0.57312 41 C 3 dxy Ryd( 3d) 0.00058 2.12425 42 C 3 dxz Ryd( 3d) 0.00006 1.80940 43 C 3 dyz Ryd( 3d) 0.00056 2.19577 44 C 3 dx2y2 Ryd( 3d) 0.00025 1.93401 45 C 3 dz2 Ryd( 3d) 0.00048 2.14723 46 H 4 s Val( 1s) 0.37514 0.09200 47 H 4 s Ryd( 2s) 0.00038 0.65939 48 H 5 s Val( 1s) 0.34901 0.09542 49 H 5 s Ryd( 2s) 0.00031 0.66548 50 H 6 s Val( 1s) 0.37026 0.08834 51 H 6 s Ryd( 2s) 0.00031 0.65724 52 C 7 s Cor( 1s) 1.00000 -10.23714 53 C 7 s Val( 2s) 0.55949 -0.22637 54 C 7 s Ryd( 3s) 0.00085 1.12767 55 C 7 s Ryd( 4s) 0.00001 4.22824 56 C 7 px Val( 2p) 0.48128 -0.14855 57 C 7 px Ryd( 3p) 0.00119 0.65801 58 C 7 py Val( 2p) 0.57803 -0.08165 59 C 7 py Ryd( 3p) 0.00157 0.55626 60 C 7 pz Val( 2p) 0.63740 -0.10869 61 C 7 pz Ryd( 3p) 0.00201 0.79351 62 C 7 dxy Ryd( 3d) 0.00025 1.89296 63 C 7 dxz Ryd( 3d) 0.00031 1.83407 64 C 7 dyz Ryd( 3d) 0.00068 2.16793 65 C 7 dx2y2 Ryd( 3d) 0.00047 2.10674 66 C 7 dz2 Ryd( 3d) 0.00059 2.02920 67 Br 8 s Cor( 1s) 1.00000 -475.28219 68 Br 8 s Cor( 2s) 1.00000 -50.44625 69 Br 8 s Cor( 3s) 0.99995 -27.48614 70 Br 8 s Val( 4s) 0.96985 -0.70146 71 Br 8 s Ryd( 5s) 0.00057 0.46011 72 Br 8 s Ryd( 6s) 0.00000 1.66260 73 Br 8 s Ryd( 8s) 0.00000 46.49837 74 Br 8 s Ryd( 7s) 0.00000 34.92977 75 Br 8 px Cor( 3p) 1.00000 -24.47023 76 Br 8 px Cor( 2p) 0.99999 -38.37835 77 Br 8 px Val( 4p) 0.50196 -0.20169 78 Br 8 px Ryd( 5p) 0.00093 0.60958 79 Br 8 py Cor( 3p) 1.00000 -24.46162 80 Br 8 py Cor( 2p) 1.00000 -38.37480 81 Br 8 py Val( 4p) 0.97276 -0.25252 82 Br 8 py Ryd( 5p) 0.00016 0.58881 83 Br 8 pz Cor( 3p) 1.00000 -24.46120 84 Br 8 pz Cor( 2p) 1.00000 -38.37466 85 Br 8 pz Val( 4p) 0.99726 -0.25470 86 Br 8 pz Ryd( 5p) 0.00020 0.57086 87 Br 8 dxy Cor( 3d) 1.00000 -2.60942 88 Br 8 dxy Ryd( 4d) 0.00046 0.64804 89 Br 8 dxz Cor( 3d) 1.00000 -2.60903 90 Br 8 dxz Ryd( 4d) 0.00034 0.68128 91 Br 8 dyz Cor( 3d) 1.00000 -2.60095 92 Br 8 dyz Ryd( 4d) 0.00002 0.52069 93 Br 8 dx2y2 Cor( 3d) 1.00000 -2.60947 94 Br 8 dx2y2 Ryd( 4d) 0.00101 0.84141 95 Br 8 dz2 Cor( 3d) 1.00000 -2.60353 96 Br 8 dz2 Ryd( 4d) 0.00041 0.62954 97 H 9 s Val( 1s) 0.36579 0.10323 98 H 9 s Ryd( 2s) 0.00049 0.61576 99 H 10 s Val( 1s) 0.36579 0.10323 100 H 10 s Ryd( 2s) 0.00049 0.61576 101 H 11 s Val( 1s) 0.37514 0.09200 102 H 11 s Ryd( 2s) 0.00038 0.65939 103 H 12 s Val( 1s) 0.37026 0.08834 104 H 12 s Ryd( 2s) 0.00031 0.65724 105 H 13 s Val( 1s) 0.34901 0.09542 106 H 13 s Ryd( 2s) 0.00031 0.66548 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.37968 1.00000 2.37558 0.00410 3.37968 C 2 0.39274 1.00000 1.60222 0.00504 2.60726 C 3 -0.37968 1.00000 2.37558 0.00410 3.37968 H 4 0.12447 0.00000 0.37514 0.00038 0.37553 H 5 0.15068 0.00000 0.34901 0.00031 0.34932 H 6 0.12943 0.00000 0.37026 0.00031 0.37057 C 7 -0.26412 1.00000 2.25620 0.00793 3.26412 Br 8 0.05413 13.99994 3.44184 0.00409 17.44587 H 9 0.13373 0.00000 0.36579 0.00049 0.36627 H 10 0.13373 0.00000 0.36579 0.00049 0.36627 H 11 0.12447 0.00000 0.37514 0.00038 0.37553 H 12 0.12943 0.00000 0.37026 0.00031 0.37057 H 13 0.15068 0.00000 0.34901 0.00031 0.34932 ==================================================================== * Total * 0.50000 17.99993 14.97182 0.02825 33.00000 Natural Population --------------------------------------------------------- Core 17.99993 ( 99.9996% of 18) Valence 14.97182 ( 99.8121% of 15) Natural Minimal Basis 32.97175 ( 99.9144% of 33) Natural Rydberg Basis 0.02825 ( 0.0856% of 33) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.56)2p( 1.82) C 2 [core]2s( 0.45)2p( 1.16) C 3 [core]2s( 0.56)2p( 1.82) H 4 1s( 0.38) H 5 1s( 0.35) H 6 1s( 0.37) C 7 [core]2s( 0.56)2p( 1.70) Br 8 [core]4s( 0.97)4p( 2.47) H 9 1s( 0.37) H 10 1s( 0.37) H 11 1s( 0.38) H 12 1s( 0.37) H 13 1s( 0.35) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 0.95 32.33873 0.66127 18 11 0 4 1 2 2 2 0.94 32.79967 0.20033 18 12 0 3 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals The molecular units found in the alpha and beta manifolds are inequivalent. For labelling purposes, the molecular units of the beta system will be used. ------------------------------------------------------- Core 17.99993 (100.000% of 18) Valence Lewis 14.79975 ( 98.665% of 15) ================== ============================= Total Lewis 32.79967 ( 99.393% of 33) ----------------------------------------------------- Valence non-Lewis 0.18564 ( 0.563% of 33) Rydberg non-Lewis 0.01469 ( 0.045% of 33) ================== ============================= Total non-Lewis 0.20033 ( 0.607% of 33) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.00000) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.00000) CR ( 1)Br 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.00000) CR ( 2)Br 8 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (0.99995) CR ( 3)Br 8 s(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.00000) CR ( 4)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (0.99999) CR ( 5)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.00000) CR ( 6)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.00000) CR ( 7)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.00000) CR ( 8)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.00000) CR ( 9)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.00000) CR (10)Br 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.00000) CR (11)Br 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.00000) CR (12)Br 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.00000) CR (13)Br 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 18. (1.00000) CR (14)Br 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 19. (0.99889) LP ( 1)Br 8 s( 83.09%)p 0.20( 16.91%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.9115 0.0062 0.0007 -0.0001 -0.0001 0.0000 0.0000 -0.2683 -0.0047 0.0000 0.0000 0.3116 -0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0027 0.0000 -0.0010 20. (0.99748) LP ( 2)Br 8 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0102 0.0000 0.0000 0.0000 -0.0106 0.0000 -0.0023 0.0000 0.0000 0.0000 0.0000 21. (0.98605) LP ( 3)Br 8 s( 11.79%)p 7.48( 88.19%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.3434 -0.0021 0.0004 -0.0001 -0.0001 0.0000 0.0000 0.0798 -0.0006 0.0000 0.0000 -0.9357 0.0083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0023 0.0000 -0.0005 22. (0.99293) BD ( 1) C 1- C 2 ( 51.20%) 0.7155* C 1 s( 29.40%)p 2.40( 70.54%)d 0.00( 0.06%) 0.0000 0.5421 -0.0080 -0.0029 -0.0128 -0.0064 0.4343 0.0040 -0.7187 -0.0055 -0.0003 0.0004 -0.0192 -0.0054 0.0154 ( 48.80%) 0.6986* C 2 s( 32.54%)p 2.07( 67.38%)d 0.00( 0.07%) 0.0000 0.5705 -0.0017 0.0000 -0.0402 -0.0028 -0.4153 -0.0043 0.7069 0.0017 0.0011 0.0028 -0.0159 -0.0128 0.0179 23. (0.99324) BD ( 1) C 1- H 11 ( 62.38%) 0.7898* C 1 s( 23.98%)p 3.17( 75.94%)d 0.00( 0.08%) 0.0000 0.4897 0.0013 0.0009 -0.1709 0.0000 0.5139 -0.0159 0.6825 0.0056 -0.0066 -0.0063 0.0228 -0.0092 0.0106 ( 37.62%) 0.6133* H 11 s(100.00%) 1.0000 0.0010 24. (0.98820) BD ( 1) C 1- H 12 ( 62.66%) 0.7916* C 1 s( 23.44%)p 3.26( 76.48%)d 0.00( 0.08%) 0.0000 0.4841 0.0022 0.0010 -0.5939 0.0028 -0.6417 0.0010 -0.0125 0.0159 0.0240 0.0041 0.0016 -0.0020 -0.0142 ( 37.34%) 0.6110* H 12 s(100.00%) 1.0000 0.0024 25. (0.97295) BD ( 1) C 1- H 13 ( 64.21%) 0.8013* C 1 s( 23.17%)p 3.31( 76.75%)d 0.00( 0.07%) 0.0000 0.4814 0.0043 0.0007 0.7855 -0.0041 -0.3663 -0.0018 0.1273 0.0132 -0.0166 0.0021 -0.0023 0.0162 -0.0131 ( 35.79%) 0.5982* H 13 s(100.00%) 0.9999 0.0100 26. (0.99293) BD ( 1) C 2- C 3 ( 48.80%) 0.6986* C 2 s( 32.54%)p 2.07( 67.38%)d 0.00( 0.07%) 0.0000 0.5705 -0.0017 0.0000 -0.0402 -0.0028 -0.4153 -0.0043 -0.7069 -0.0017 0.0011 -0.0028 0.0159 -0.0128 0.0179 ( 51.20%) 0.7155* C 3 s( 29.40%)p 2.40( 70.54%)d 0.00( 0.06%) 0.0000 0.5421 -0.0080 -0.0029 -0.0128 -0.0064 0.4343 0.0040 0.7187 0.0055 -0.0003 -0.0004 0.0192 -0.0054 0.0154 27. (0.99439) BD ( 1) C 2- C 7 ( 48.52%) 0.6966* C 2 s( 34.58%)p 1.89( 65.33%)d 0.00( 0.09%) 0.0000 0.5879 -0.0102 -0.0022 0.1559 -0.0014 0.7930 0.0151 0.0000 0.0000 0.0145 0.0000 0.0000 -0.0250 -0.0069 ( 51.48%) 0.7175* C 7 s( 35.19%)p 1.84( 64.73%)d 0.00( 0.08%) 0.0000 0.5929 -0.0190 -0.0017 -0.1666 -0.0166 -0.7866 -0.0223 0.0000 0.0000 0.0108 0.0000 0.0000 -0.0232 -0.0128 28. (0.99324) BD ( 1) C 3- H 4 ( 62.38%) 0.7898* C 3 s( 23.98%)p 3.17( 75.94%)d 0.00( 0.08%) 0.0000 0.4897 0.0013 0.0009 -0.1709 0.0000 0.5139 -0.0159 -0.6825 -0.0056 -0.0066 0.0063 -0.0228 -0.0092 0.0106 ( 37.62%) 0.6133* H 4 s(100.00%) 1.0000 0.0010 29. (0.97295) BD ( 1) C 3- H 5 ( 64.21%) 0.8013* C 3 s( 23.17%)p 3.31( 76.75%)d 0.00( 0.07%) 0.0000 0.4814 0.0043 0.0007 0.7855 -0.0041 -0.3663 -0.0018 -0.1273 -0.0132 -0.0166 -0.0021 0.0023 0.0162 -0.0131 ( 35.79%) 0.5982* H 5 s(100.00%) 0.9999 0.0100 30. (0.98820) BD ( 1) C 3- H 6 ( 62.66%) 0.7916* C 3 s( 23.44%)p 3.26( 76.48%)d 0.00( 0.08%) 0.0000 0.4841 0.0022 0.0010 -0.5939 0.0028 -0.6417 0.0010 0.0125 -0.0159 0.0240 -0.0041 -0.0016 -0.0020 -0.0142 ( 37.34%) 0.6110* H 6 s(100.00%) 1.0000 0.0024 31. (0.94380) BD ( 1) C 7-Br 8 ( 51.10%) 0.7148* C 7 s( 10.20%)p 8.80( 89.75%)d 0.01( 0.06%) 0.0000 0.3175 0.0343 -0.0009 0.9458 -0.0362 0.0381 0.0126 0.0000 0.0000 -0.0045 0.0000 0.0000 0.0185 -0.0143 ( 48.90%) 0.6993*Br 8 s( 5.22%)p18.11( 94.46%)d 0.06( 0.32%) 0.0000 0.0000 0.0000 -0.2260 0.0327 0.0012 -0.0001 0.0000 0.0000 0.0000 -0.9569 -0.0436 0.0000 0.0000 -0.1645 -0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0156 0.0000 0.0000 0.0000 0.0000 0.0000 0.0457 0.0000 -0.0294 32. (0.99224) BD ( 1) C 7- H 9 ( 63.39%) 0.7962* C 7 s( 27.34%)p 2.65( 72.57%)d 0.00( 0.09%) 0.0000 0.5229 0.0004 0.0011 -0.1930 -0.0021 0.4343 0.0182 -0.7067 0.0080 -0.0039 0.0115 -0.0209 -0.0052 0.0177 ( 36.61%) 0.6051* H 9 s(100.00%) 1.0000 0.0025 33. (0.99224) BD ( 1) C 7- H 10 ( 63.39%) 0.7962* C 7 s( 27.34%)p 2.65( 72.57%)d 0.00( 0.09%) 0.0000 0.5229 0.0004 0.0011 -0.1930 -0.0021 0.4343 0.0182 0.7067 -0.0080 -0.0039 -0.0115 0.0209 -0.0052 0.0177 ( 36.61%) 0.6051* H 10 s(100.00%) 1.0000 0.0025 ---------------- non-Lewis ---------------------------------------------------- 34. (0.13994) LV ( 1) C 2 s( 0.21%)p99.99( 99.76%)d 0.15( 0.03%) 0.0000 0.0457 -0.0025 -0.0018 -0.9853 -0.0364 0.1590 0.0106 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0166 0.0063 35. (0.00756) BD*( 1) C 1- C 2 ( 48.80%) 0.6986* C 1 s( 29.40%)p 2.40( 70.54%)d 0.00( 0.06%) 0.0000 -0.5421 0.0080 0.0029 0.0128 0.0064 -0.4343 -0.0040 0.7187 0.0055 0.0003 -0.0004 0.0192 0.0054 -0.0154 ( 51.20%) -0.7155* C 2 s( 32.54%)p 2.07( 67.38%)d 0.00( 0.07%) 0.0000 -0.5705 0.0017 0.0000 0.0402 0.0028 0.4153 0.0043 -0.7069 -0.0017 -0.0011 -0.0028 0.0159 0.0128 -0.0179 36. (0.00245) BD*( 1) C 1- H 11 ( 37.62%) 0.6133* C 1 s( 23.98%)p 3.17( 75.94%)d 0.00( 0.08%) 0.0000 -0.4897 -0.0013 -0.0009 0.1709 0.0000 -0.5139 0.0159 -0.6825 -0.0056 0.0066 0.0063 -0.0228 0.0092 -0.0106 ( 62.38%) -0.7898* H 11 s(100.00%) -1.0000 -0.0010 37. (0.00210) BD*( 1) C 1- H 12 ( 37.34%) 0.6110* C 1 s( 23.44%)p 3.26( 76.48%)d 0.00( 0.08%) 0.0000 -0.4841 -0.0022 -0.0010 0.5939 -0.0028 0.6417 -0.0010 0.0125 -0.0159 -0.0240 -0.0041 -0.0016 0.0020 0.0142 ( 62.66%) -0.7916* H 12 s(100.00%) -1.0000 -0.0024 38. (0.00136) BD*( 1) C 1- H 13 ( 35.79%) 0.5982* C 1 s( 23.17%)p 3.31( 76.75%)d 0.00( 0.07%) 0.0000 -0.4814 -0.0043 -0.0007 -0.7855 0.0041 0.3663 0.0018 -0.1273 -0.0132 0.0166 -0.0021 0.0023 -0.0162 0.0131 ( 64.21%) -0.8013* H 13 s(100.00%) -0.9999 -0.0100 39. (0.00756) BD*( 1) C 2- C 3 ( 51.20%) 0.7155* C 2 s( 32.54%)p 2.07( 67.38%)d 0.00( 0.07%) 0.0000 0.5705 -0.0017 0.0000 -0.0402 -0.0028 -0.4153 -0.0043 -0.7069 -0.0017 0.0011 -0.0028 0.0159 -0.0128 0.0179 ( 48.80%) -0.6986* C 3 s( 29.40%)p 2.40( 70.54%)d 0.00( 0.06%) 0.0000 0.5421 -0.0080 -0.0029 -0.0128 -0.0064 0.4343 0.0040 0.7187 0.0055 -0.0003 -0.0004 0.0192 -0.0054 0.0154 40. (0.00848) BD*( 1) C 2- C 7 ( 51.48%) 0.7175* C 2 s( 34.58%)p 1.89( 65.33%)d 0.00( 0.09%) 0.0000 0.5879 -0.0102 -0.0022 0.1559 -0.0014 0.7930 0.0151 0.0000 0.0000 0.0145 0.0000 0.0000 -0.0250 -0.0069 ( 48.52%) -0.6966* C 7 s( 35.19%)p 1.84( 64.73%)d 0.00( 0.08%) 0.0000 0.5929 -0.0190 -0.0017 -0.1666 -0.0166 -0.7866 -0.0223 0.0000 0.0000 0.0108 0.0000 0.0000 -0.0232 -0.0128 41. (0.00245) BD*( 1) C 3- H 4 ( 37.62%) 0.6133* C 3 s( 23.98%)p 3.17( 75.94%)d 0.00( 0.08%) 0.0000 -0.4897 -0.0013 -0.0009 0.1709 0.0000 -0.5139 0.0159 0.6825 0.0056 0.0066 -0.0063 0.0228 0.0092 -0.0106 ( 62.38%) -0.7898* H 4 s(100.00%) -1.0000 -0.0010 42. (0.00136) BD*( 1) C 3- H 5 ( 35.79%) 0.5982* C 3 s( 23.17%)p 3.31( 76.75%)d 0.00( 0.07%) 0.0000 -0.4814 -0.0043 -0.0007 -0.7855 0.0041 0.3663 0.0018 0.1273 0.0132 0.0166 0.0021 -0.0023 -0.0162 0.0131 ( 64.21%) -0.8013* H 5 s(100.00%) -0.9999 -0.0100 43. (0.00210) BD*( 1) C 3- H 6 ( 37.34%) 0.6110* C 3 s( 23.44%)p 3.26( 76.48%)d 0.00( 0.08%) 0.0000 -0.4841 -0.0022 -0.0010 0.5939 -0.0028 0.6417 -0.0010 -0.0125 0.0159 -0.0240 0.0041 0.0016 0.0020 0.0142 ( 62.66%) -0.7916* H 6 s(100.00%) -1.0000 -0.0024 44. (0.00237) BD*( 1) C 7-Br 8 ( 48.90%) 0.6993* C 7 s( 10.20%)p 8.80( 89.75%)d 0.01( 0.06%) 0.0000 0.3175 0.0343 -0.0009 0.9458 -0.0362 0.0381 0.0126 0.0000 0.0000 -0.0045 0.0000 0.0000 0.0185 -0.0143 ( 51.10%) -0.7148*Br 8 s( 5.22%)p18.11( 94.46%)d 0.06( 0.32%) 0.0000 0.0000 0.0000 -0.2260 0.0327 0.0012 -0.0001 0.0000 0.0000 0.0000 -0.9569 -0.0436 0.0000 0.0000 -0.1645 -0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0156 0.0000 0.0000 0.0000 0.0000 0.0000 0.0457 0.0000 -0.0294 45. (0.00395) BD*( 1) C 7- H 9 ( 36.61%) 0.6051* C 7 s( 27.34%)p 2.65( 72.57%)d 0.00( 0.09%) 0.0000 -0.5229 -0.0004 -0.0011 0.1930 0.0021 -0.4343 -0.0182 0.7067 -0.0080 0.0039 -0.0115 0.0209 0.0052 -0.0177 ( 63.39%) -0.7962* H 9 s(100.00%) -1.0000 -0.0025 46. (0.00395) BD*( 1) C 7- H 10 ( 36.61%) 0.6051* C 7 s( 27.34%)p 2.65( 72.57%)d 0.00( 0.09%) 0.0000 -0.5229 -0.0004 -0.0011 0.1930 0.0021 -0.4343 -0.0182 -0.7067 0.0080 0.0039 0.0115 -0.0209 0.0052 -0.0177 ( 63.39%) -0.7962* H 10 s(100.00%) -1.0000 -0.0025 47. (0.00141) RY ( 1) C 1 s( 0.25%)p99.99( 93.10%)d26.95( 6.66%) 0.0000 0.0000 0.0493 -0.0061 -0.0013 -0.1888 -0.0171 -0.8462 -0.0106 -0.4229 -0.0434 0.0005 0.1358 0.0857 0.1972 48. (0.00028) RY ( 2) C 1 s( 23.22%)p 3.13( 72.76%)d 0.17( 4.02%) 0.0000 -0.0108 0.4681 -0.1141 -0.0073 -0.6207 0.0098 -0.1461 -0.0034 0.5664 -0.0606 0.0864 -0.1606 0.0351 -0.0448 49. (0.00005) RY ( 3) C 1 s( 3.22%)p28.58( 92.16%)d 1.43( 4.61%) 50. (0.00004) RY ( 4) C 1 s( 6.02%)p 1.63( 9.83%)d13.98( 84.14%) 51. (0.00001) RY ( 5) C 1 s( 46.34%)p 0.32( 14.66%)d 0.84( 39.01%) 52. (0.00000) RY ( 6) C 1 s( 12.77%)p 0.71( 9.03%)d 6.13( 78.21%) 53. (0.00000) RY ( 7) C 1 s( 5.93%)p 0.63( 3.71%)d15.24( 90.36%) 54. (0.00000) RY ( 8) C 1 s( 8.97%)p 0.16( 1.43%)d 9.99( 89.60%) 55. (0.00000) RY ( 9) C 1 s( 45.46%)p 0.04( 1.88%)d 1.16( 52.66%) 56. (0.00000) RY (10) C 1 s( 47.84%)p 0.04( 1.72%)d 1.05( 50.44%) 57. (0.00135) RY ( 1) C 2 s( 0.00%)p 1.00( 90.86%)d 0.10( 9.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0046 0.9532 0.0000 -0.0033 0.3024 0.0000 0.0000 58. (0.00091) RY ( 2) C 2 s( 0.26%)p99.99( 93.29%)d25.05( 6.45%) 0.0000 0.0032 0.0322 0.0391 0.0079 -0.4485 0.0070 -0.8554 0.0000 0.0000 0.0788 0.0000 0.0000 -0.0514 -0.2359 59. (0.00066) RY ( 3) C 2 s( 0.50%)p99.99( 90.06%)d18.82( 9.43%) 0.0000 -0.0033 -0.0163 0.0688 0.0316 -0.8533 -0.0073 0.4140 0.0000 0.0000 0.1491 0.0000 0.0000 0.2351 0.1298 60. (0.00018) RY ( 4) C 2 s( 5.68%)p 1.09( 6.17%)d15.52( 88.15%) 0.0000 0.0025 0.2377 0.0174 0.0027 -0.0270 0.0287 -0.2453 0.0000 0.0000 -0.4984 0.0000 0.0000 0.2440 0.7573 61. (0.00014) RY ( 5) C 2 s( 54.89%)p 0.10( 5.53%)d 0.72( 39.58%) 0.0000 0.0028 0.7340 -0.1007 0.0087 -0.1535 -0.0049 0.1778 0.0000 0.0000 -0.4036 0.0000 0.0000 -0.3547 -0.3271 62. (0.00012) RY ( 6) C 2 s( 0.00%)p 1.00( 0.20%)d99.99( 99.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0069 0.0438 0.0000 0.9909 -0.1269 0.0000 0.0000 63. (0.00010) RY ( 7) C 2 s( 42.22%)p 0.04( 1.85%)d 1.32( 55.93%) 0.0000 -0.0027 0.5386 -0.3635 -0.0051 0.1176 0.0033 -0.0679 0.0000 0.0000 0.6978 0.0000 0.0000 0.1136 0.2440 64. (0.00010) RY ( 8) C 2 s( 0.00%)p 1.00( 9.00%)d10.11( 91.00%) 65. (0.00001) RY ( 9) C 2 s( 57.18%)p 0.05( 3.10%)d 0.69( 39.72%) 66. (0.00000) RY (10) C 2 s( 39.39%)p 0.00( 0.08%)d 1.54( 60.52%) 67. (0.00141) RY ( 1) C 3 s( 0.25%)p99.99( 93.10%)d26.95( 6.66%) 0.0000 0.0000 0.0493 -0.0061 -0.0013 -0.1888 -0.0171 -0.8462 0.0106 0.4229 -0.0434 -0.0005 -0.1358 0.0857 0.1972 68. (0.00028) RY ( 2) C 3 s( 23.22%)p 3.13( 72.76%)d 0.17( 4.02%) 0.0000 -0.0108 0.4681 -0.1141 -0.0073 -0.6207 0.0098 -0.1461 0.0034 -0.5664 -0.0606 -0.0864 0.1606 0.0351 -0.0448 69. (0.00005) RY ( 3) C 3 s( 3.22%)p28.58( 92.16%)d 1.43( 4.61%) 70. (0.00004) RY ( 4) C 3 s( 6.02%)p 1.63( 9.83%)d13.98( 84.14%) 71. (0.00001) RY ( 5) C 3 s( 46.34%)p 0.32( 14.66%)d 0.84( 39.01%) 72. (0.00000) RY ( 6) C 3 s( 12.77%)p 0.71( 9.03%)d 6.13( 78.21%) 73. (0.00000) RY ( 7) C 3 s( 5.93%)p 0.63( 3.71%)d15.24( 90.36%) 74. (0.00000) RY ( 8) C 3 s( 8.97%)p 0.16( 1.43%)d 9.99( 89.60%) 75. (0.00000) RY ( 9) C 3 s( 45.46%)p 0.04( 1.88%)d 1.16( 52.66%) 76. (0.00000) RY (10) C 3 s( 47.84%)p 0.04( 1.72%)d 1.05( 50.44%) 77. (0.00038) RY ( 1) H 4 s(100.00%) -0.0010 1.0000 78. (0.00027) RY ( 1) H 5 s(100.00%) -0.0100 0.9999 79. (0.00031) RY ( 1) H 6 s(100.00%) -0.0024 1.0000 80. (0.00208) RY ( 1) C 7 s( 0.00%)p 1.00( 93.68%)d 0.07( 6.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0154 0.9678 0.0000 -0.1241 -0.2186 0.0000 0.0000 81. (0.00120) RY ( 2) C 7 s( 3.83%)p22.21( 85.04%)d 2.91( 11.13%) 0.0000 0.0005 0.1956 -0.0059 -0.0044 0.3607 -0.0417 0.8477 0.0000 0.0000 -0.3245 0.0000 0.0000 0.0404 0.0659 82. (0.00035) RY ( 3) C 7 s( 22.66%)p 3.26( 73.83%)d 0.16( 3.52%) 0.0000 -0.0191 0.4729 -0.0504 -0.0499 -0.8232 -0.0069 0.2411 0.0000 0.0000 -0.0051 0.0000 0.0000 0.1421 -0.1223 83. (0.00016) RY ( 4) C 7 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0295 -0.0148 0.0000 0.8407 -0.5405 0.0000 0.0000 84. (0.00006) RY ( 5) C 7 s( 7.27%)p 1.26( 9.15%)d11.49( 83.58%) 85. (0.00002) RY ( 6) C 7 s( 27.37%)p 0.08( 2.25%)d 2.57( 70.38%) 86. (0.00001) RY ( 7) C 7 s( 0.00%)p 1.00( 6.32%)d14.81( 93.68%) 87. (0.00001) RY ( 8) C 7 s( 10.00%)p 1.58( 15.80%)d 7.42( 74.20%) 88. (0.00000) RY ( 9) C 7 s( 58.14%)p 0.13( 7.33%)d 0.59( 34.53%) 89. (0.00000) RY (10) C 7 s( 70.67%)p 0.10( 6.88%)d 0.32( 22.45%) 90. (0.00031) RY ( 1)Br 8 s( 0.00%)p 1.00( 28.17%)d 2.55( 71.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0034 -0.5308 0.0000 0.0000 0.0000 0.8449 0.0000 -0.0671 0.0000 0.0000 0.0000 0.0000 91. (0.00028) RY ( 2)Br 8 s( 0.02%)p99.99( 23.99%)d99.99( 76.00%) 0.0000 0.0000 0.0000 -0.0015 0.0000 0.0122 -0.0015 0.0021 0.0000 0.0000 0.0002 0.0853 0.0000 0.0000 0.0067 -0.4823 0.0000 0.0000 0.0000 0.0000 0.0000 0.8314 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2520 0.0000 -0.0724 92. (0.00010) RY ( 3)Br 8 s( 32.83%)p 1.15( 37.75%)d 0.90( 29.43%) 0.0000 0.0000 0.0000 0.0102 0.5662 0.0803 0.0335 0.0058 0.0000 0.0000 0.0751 -0.6015 0.0000 0.0000 0.0090 -0.0995 0.0000 0.0000 0.0000 0.0000 0.0000 0.1138 0.0000 0.0000 0.0000 0.0000 0.0000 0.4478 0.0000 -0.2842 93. (0.00002) RY ( 4)Br 8 s( 29.71%)p 1.45( 43.00%)d 0.92( 27.29%) 94. (0.00001) RY ( 5)Br 8 s( 0.00%)p 1.00( 0.58%)d99.99( 99.42%) 95. (0.00001) RY ( 6)Br 8 s( 0.00%)p 1.00( 71.26%)d 0.40( 28.74%) 96. (0.00001) RY ( 7)Br 8 s( 24.39%)p 1.36( 33.21%)d 1.74( 42.40%) 97. (0.00000) RY ( 8)Br 8 s( 20.87%)p 0.06( 1.17%)d 3.74( 77.95%) 98. (0.00000) RY ( 9)Br 8 s( 67.14%)p 0.18( 11.81%)d 0.31( 21.06%) 99. (0.00000) RY (10)Br 8 s( 34.52%)p 1.37( 47.32%)d 0.53( 18.16%) 100. (0.00000) RY (11)Br 8 s( 90.63%)p 0.02( 2.02%)d 0.08( 7.35%) 101. (0.00000) RY (12)Br 8 s( 99.81%)p 0.00( 0.16%)d 0.00( 0.03%) 102. (0.00049) RY ( 1) H 9 s(100.00%) -0.0025 1.0000 103. (0.00049) RY ( 1) H 10 s(100.00%) -0.0025 1.0000 104. (0.00038) RY ( 1) H 11 s(100.00%) -0.0010 1.0000 105. (0.00031) RY ( 1) H 12 s(100.00%) -0.0024 1.0000 106. (0.00027) RY ( 1) H 13 s(100.00%) -0.0100 0.9999 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 =============================================================================== 20. LP ( 2)Br 8 -- -- 0.8 193.2 -- -- -- -- 21. LP ( 3)Br 8 -- -- 90.0 96.7 -- -- -- -- 22. BD ( 1) C 1- C 2 149.2 90.0 148.9 92.5 1.3 30.2 265.8 2.2 26. BD ( 1) C 2- C 3 149.2 270.0 149.8 265.8 2.2 31.1 92.5 1.3 27. BD ( 1) C 2- C 7 90.0 77.1 90.0 78.6 1.6 -- -- -- 31. BD ( 1) C 7-Br 8 90.0 5.5 90.0 2.4 3.0 90.0 189.7 4.2 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.25 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 ( 2)Br 8 45. BD*( 1) C 7- H 9 0.28 0.72 0.018 20. LP ( 2)Br 8 46. BD*( 1) C 7- H 10 0.28 0.72 0.018 21. LP ( 3)Br 8 34. LV ( 1) C 2 0.99 0.27 0.021 21. LP ( 3)Br 8 40. BD*( 1) C 2- C 7 0.62 0.81 0.028 21. LP ( 3)Br 8 44. BD*( 1) C 7-Br 8 0.38 0.31 0.014 21. LP ( 3)Br 8 81. RY ( 2) C 7 0.26 1.00 0.020 22. BD ( 1) C 1- C 2 37. BD*( 1) C 1- H 12 0.26 0.99 0.020 22. BD ( 1) C 1- C 2 38. BD*( 1) C 1- H 13 0.27 0.99 0.020 22. BD ( 1) C 1- C 2 40. BD*( 1) C 2- C 7 0.39 1.05 0.025 22. BD ( 1) C 1- C 2 41. BD*( 1) C 3- H 4 0.54 0.99 0.029 22. BD ( 1) C 1- C 2 45. BD*( 1) C 7- H 9 0.71 1.01 0.034 22. BD ( 1) C 1- C 2 67. RY ( 1) C 3 0.37 1.34 0.028 22. BD ( 1) C 1- C 2 80. RY ( 1) C 7 0.55 1.42 0.035 23. BD ( 1) C 1- H 11 34. LV ( 1) C 2 0.49 0.45 0.019 23. BD ( 1) C 1- H 11 39. BD*( 1) C 2- C 3 1.64 0.91 0.049 24. BD ( 1) C 1- H 12 34. LV ( 1) C 2 1.96 0.44 0.037 24. BD ( 1) C 1- H 12 40. BD*( 1) C 2- C 7 1.31 0.98 0.045 25. BD ( 1) C 1- H 13 34. LV ( 1) C 2 6.94 0.44 0.069 26. BD ( 1) C 2- C 3 36. BD*( 1) C 1- H 11 0.54 0.99 0.029 26. BD ( 1) C 2- C 3 40. BD*( 1) C 2- C 7 0.39 1.05 0.025 26. BD ( 1) C 2- C 3 42. BD*( 1) C 3- H 5 0.27 0.99 0.020 26. BD ( 1) C 2- C 3 43. BD*( 1) C 3- H 6 0.26 0.99 0.020 26. BD ( 1) C 2- C 3 46. BD*( 1) C 7- H 10 0.71 1.01 0.034 26. BD ( 1) C 2- C 3 47. RY ( 1) C 1 0.37 1.34 0.028 26. BD ( 1) C 2- C 3 80. RY ( 1) C 7 0.55 1.42 0.035 27. BD ( 1) C 2- C 7 35. BD*( 1) C 1- C 2 0.42 1.02 0.026 27. BD ( 1) C 2- C 7 37. BD*( 1) C 1- H 12 0.34 1.04 0.024 27. BD ( 1) C 2- C 7 39. BD*( 1) C 2- C 3 0.42 1.02 0.026 27. BD ( 1) C 2- C 7 43. BD*( 1) C 3- H 6 0.34 1.04 0.024 27. BD ( 1) C 2- C 7 45. BD*( 1) C 7- H 9 0.33 1.06 0.024 27. BD ( 1) C 2- C 7 46. BD*( 1) C 7- H 10 0.33 1.06 0.024 27. BD ( 1) C 2- C 7 47. RY ( 1) C 1 0.46 1.39 0.032 27. BD ( 1) C 2- C 7 67. RY ( 1) C 3 0.46 1.39 0.032 28. BD ( 1) C 3- H 4 34. LV ( 1) C 2 0.49 0.45 0.019 28. BD ( 1) C 3- H 4 35. BD*( 1) C 1- C 2 1.64 0.91 0.049 29. BD ( 1) C 3- H 5 34. LV ( 1) C 2 6.94 0.44 0.069 30. BD ( 1) C 3- H 6 34. LV ( 1) C 2 1.96 0.44 0.037 30. BD ( 1) C 3- H 6 40. BD*( 1) C 2- C 7 1.31 0.98 0.045 31. BD ( 1) C 7-Br 8 34. LV ( 1) C 2 12.66 0.36 0.086 31. BD ( 1) C 7-Br 8 44. BD*( 1) C 7-Br 8 0.35 0.40 0.015 32. BD ( 1) C 7- H 9 34. LV ( 1) C 2 0.69 0.47 0.023 32. BD ( 1) C 7- H 9 35. BD*( 1) C 1- C 2 1.76 0.93 0.051 32. BD ( 1) C 7- H 9 57. RY ( 1) C 2 0.51 1.57 0.036 33. BD ( 1) C 7- H 10 34. LV ( 1) C 2 0.69 0.47 0.023 33. BD ( 1) C 7- H 10 39. BD*( 1) C 2- C 3 1.76 0.93 0.051 33. BD ( 1) C 7- H 10 57. RY ( 1) C 2 0.51 1.57 0.036 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C4H8Br) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.00000 -10.19494 2. CR ( 1) C 2 1.00000 -10.21649 3. CR ( 1) C 3 1.00000 -10.19494 4. CR ( 1) C 7 1.00000 -10.23714 5. CR ( 1)Br 8 1.00000 -475.28219 6. CR ( 2)Br 8 1.00000 -50.44625 7. CR ( 3)Br 8 0.99995 -27.48614 8. CR ( 4)Br 8 1.00000 -24.47023 9. CR ( 5)Br 8 0.99999 -38.37835 10. CR ( 6)Br 8 1.00000 -24.46162 11. CR ( 7)Br 8 1.00000 -38.37480 12. CR ( 8)Br 8 1.00000 -24.46120 13. CR ( 9)Br 8 1.00000 -38.37466 14. CR (10)Br 8 1.00000 -2.60942 15. CR (11)Br 8 1.00000 -2.60903 16. CR (12)Br 8 1.00000 -2.60095 17. CR (13)Br 8 1.00000 -2.60947 18. CR (14)Br 8 1.00000 -2.60353 19. LP ( 1)Br 8 0.99889 -0.63590 20. LP ( 2)Br 8 0.99748 -0.25473 45(v),46(v) 21. LP ( 3)Br 8 0.98605 -0.30626 34(r),40(v),44(g),81(v) 22. BD ( 1) C 1- C 2 0.99293 -0.54735 45(v),80(v),41(v),40(g) 67(v),38(g),37(g) 23. BD ( 1) C 1- H 11 0.99324 -0.47843 39(v),34(v) 24. BD ( 1) C 1- H 12 0.98820 -0.47707 34(v),40(v) 25. BD ( 1) C 1- H 13 0.97295 -0.46913 34(v) 26. BD ( 1) C 2- C 3 0.99293 -0.54735 46(v),80(v),36(v),40(g) 47(v),42(g),43(g) 27. BD ( 1) C 2- C 7 0.99439 -0.59661 47(v),67(v),35(g),39(g) 37(v),43(v),45(g),46(g) 28. BD ( 1) C 3- H 4 0.99324 -0.47843 35(v),34(v) 29. BD ( 1) C 3- H 5 0.97295 -0.46913 34(v) 30. BD ( 1) C 3- H 6 0.98820 -0.47707 34(v),40(v) 31. BD ( 1) C 7-Br 8 0.94380 -0.39554 34(v),44(g) 32. BD ( 1) C 7- H 9 0.99224 -0.50687 35(v),34(v),57(v) 33. BD ( 1) C 7- H 10 0.99224 -0.50687 39(v),34(v),57(v) ------ non-Lewis ---------------------------------- 34. LV ( 1) C 2 0.13994 -0.03265 35. BD*( 1) C 1- C 2 0.00756 0.42762 36. BD*( 1) C 1- H 11 0.00245 0.44484 37. BD*( 1) C 1- H 12 0.00210 0.43921 38. BD*( 1) C 1- H 13 0.00136 0.43901 39. BD*( 1) C 2- C 3 0.00756 0.42762 40. BD*( 1) C 2- C 7 0.00848 0.50271 41. BD*( 1) C 3- H 4 0.00245 0.44484 42. BD*( 1) C 3- H 5 0.00136 0.43901 43. BD*( 1) C 3- H 6 0.00210 0.43921 44. BD*( 1) C 7-Br 8 0.00237 0.00277 45. BD*( 1) C 7- H 9 0.00395 0.46355 46. BD*( 1) C 7- H 10 0.00395 0.46355 47. RY ( 1) C 1 0.00141 0.78987 48. RY ( 2) C 1 0.00028 0.87649 49. RY ( 3) C 1 0.00005 0.73580 50. RY ( 4) C 1 0.00004 1.83183 51. RY ( 5) C 1 0.00001 1.56827 52. RY ( 6) C 1 0.00000 1.82670 53. RY ( 7) C 1 0.00000 1.84640 54. RY ( 8) C 1 0.00000 2.02316 55. RY ( 9) C 1 0.00000 2.90001 56. RY (10) C 1 0.00000 3.11769 57. RY ( 1) C 2 0.00135 1.06398 58. RY ( 2) C 2 0.00091 0.91364 59. RY ( 3) C 2 0.00066 0.84517 60. RY ( 4) C 2 0.00018 2.10922 61. RY ( 5) C 2 0.00014 1.61600 62. RY ( 6) C 2 0.00012 1.91593 63. RY ( 7) C 2 0.00010 2.31637 64. RY ( 8) C 2 0.00010 2.14057 65. RY ( 9) C 2 0.00001 2.46947 66. RY (10) C 2 0.00000 3.00254 67. RY ( 1) C 3 0.00141 0.78987 68. RY ( 2) C 3 0.00028 0.87649 69. RY ( 3) C 3 0.00005 0.73580 70. RY ( 4) C 3 0.00004 1.83183 71. RY ( 5) C 3 0.00001 1.56827 72. RY ( 6) C 3 0.00000 1.82670 73. RY ( 7) C 3 0.00000 1.84640 74. RY ( 8) C 3 0.00000 2.02316 75. RY ( 9) C 3 0.00000 2.90001 76. RY (10) C 3 0.00000 3.11769 77. RY ( 1) H 4 0.00038 0.65878 78. RY ( 1) H 5 0.00027 0.65961 79. RY ( 1) H 6 0.00031 0.65584 80. RY ( 1) C 7 0.00208 0.87298 81. RY ( 2) C 7 0.00120 0.69141 82. RY ( 3) C 7 0.00035 0.87048 83. RY ( 4) C 7 0.00016 2.02294 84. RY ( 5) C 7 0.00006 1.73527 85. RY ( 6) C 7 0.00002 2.48678 86. RY ( 7) C 7 0.00001 1.89409 87. RY ( 8) C 7 0.00001 1.57632 88. RY ( 9) C 7 0.00000 2.69708 89. RY (10) C 7 0.00000 2.52832 90. RY ( 1)Br 8 0.00031 0.58536 91. RY ( 2)Br 8 0.00028 0.56470 92. RY ( 3)Br 8 0.00010 0.53346 93. RY ( 4)Br 8 0.00002 0.62753 94. RY ( 5)Br 8 0.00001 0.52040 95. RY ( 6)Br 8 0.00001 0.66710 96. RY ( 7)Br 8 0.00001 3.70990 97. RY ( 8)Br 8 0.00000 1.99900 98. RY ( 9)Br 8 0.00000 16.23316 99. RY (10)Br 8 0.00000 0.82977 100. RY (11)Br 8 0.00000 13.79564 101. RY (12)Br 8 0.00000 48.56841 102. RY ( 1) H 9 0.00049 0.61425 103. RY ( 1) H 10 0.00049 0.61425 104. RY ( 1) H 11 0.00038 0.65878 105. RY ( 1) H 12 0.00031 0.65584 106. RY ( 1) H 13 0.00027 0.65961 ------------------------------- Total Lewis 32.79967 ( 99.3929%) Valence non-Lewis 0.18564 ( 0.5625%) Rydberg non-Lewis 0.01469 ( 0.0445%) ------------------------------- Total unit 1 33.00000 (100.0000%) Charge unit 1 0.50000 $CHOOSE ALPHA LONE 2 1 8 3 END BOND S 1 2 S 1 11 S 1 12 S 1 13 S 2 3 S 2 7 S 3 4 S 3 5 S 3 6 S 7 8 S 7 9 S 7 10 END END BETA LONE 8 3 END BOND S 1 2 S 1 11 S 1 12 S 1 13 S 2 3 S 2 7 S 3 4 S 3 5 S 3 6 S 7 8 S 7 9 S 7 10 END END $END NATURAL RESONANCE THEORY ANALYSIS, beta spin: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 Cs symmetry, 2 symmetry operator(s), 2 unique atom permutation(s) 1 initial TOPO matrices: NLS = 1; NBI = 0; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 1/1 0.06155635 1 1 0 19 0 0.500 0.500 2 15/15 0.05801535 15 26 -5 17 0 0.245 0.082 3 17/35 0.05739662 13 88 -6 0 0 0.040 0.016 QPNRT(17/35): D(0)=0.06217830; D(w)=0.05739662; dbmax=0.040; dbrms=0.016 Timing(sec): search=0.80; Gram matrix=0.03; minimize=0.00; other=0.10 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 1 1 1 2. C 1 0 1 0 0 0 1 1 0 0 0 0 0 3. C 0 1 0 1 1 1 0 0 0 0 0 0 0 4. H 0 0 1 0 0 0 0 0 0 0 0 0 0 5. H 0 0 1 0 0 0 0 0 0 0 0 0 0 6. H 0 0 1 0 0 0 0 0 0 0 0 0 0 7. C 0 1 0 0 0 0 0 1 1 1 0 0 0 8. Br 0 1 0 0 0 0 1 2 0 0 0 0 0 9. H 0 0 0 0 0 0 1 0 0 0 0 0 0 10. H 0 0 0 0 0 0 1 0 0 0 0 0 0 11. H 1 0 0 0 0 0 0 0 0 0 0 0 0 12. H 1 0 0 0 0 0 0 0 0 0 0 0 0 13. H 1 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 37.98 2 13.86 C 2- C 7, ( C 2-Br 8), ( C 7-Br 8), Br 8 3 9.03 C 2- C 3, ( C 2-Br 8), ( C 3- H 5), Br 8 4 9.03 C 1- C 2, ( C 1- H 13), ( C 2-Br 8), Br 8 5 8.56 6 3.59 ( C 2-Br 8), C 7-Br 8, ( C 7- H 10), C 2 7 3.59 ( C 2-Br 8), C 7-Br 8, ( C 7- H 9), C 2 8 2.89 C 2- C 3, ( C 2-Br 8), ( C 3- H 6), Br 8 9 2.89 C 1- C 2, ( C 1- H 12), ( C 2-Br 8), Br 8 10 1.49 ( C 1- C 2), C 2- C 3, ( C 3- H 4), C 1 11 1.49 C 1- C 2, ( C 1- H 11), ( C 2- C 3), C 3 12 1.26 ( C 1- C 2), C 2- C 7, ( C 7- H 9), H 9 13 1.26 ( C 2- C 3), C 2- C 7, ( C 7- H 10), H 10 14 0.87 C 2- C 3, ( C 2- C 7), ( C 3- H 6), C 7 15 0.87 C 1- C 2, ( C 1- H 12), ( C 2- C 7), C 7 16 0.67 C 1- C 2, ( C 1- H 11), ( C 2- C 3), H 11 17 0.67 ( C 1- C 2), C 2- C 3, ( C 3- H 4), H 4 others 0.00 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0074 0.5577 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.4793 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0784 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.5577 0.0359 0.5577 0.0000 0.0000 0.0000 0.5732 0.2755 0.0000 c 0.4793 --- 0.4793 0.0000 0.0000 0.0000 0.4967 0.0012 0.0000 i 0.0784 --- 0.0784 0.0000 0.0000 0.0000 0.0765 0.2743 0.0000 3. C t 0.0000 0.5577 0.0074 0.4892 0.4548 0.4812 0.0000 0.0000 0.0000 c 0.0000 0.4793 --- 0.3680 0.3255 0.3593 0.0000 0.0000 0.0000 i 0.0000 0.0784 --- 0.1212 0.1293 0.1219 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.4892 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.3680 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.1212 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.4548 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.3255 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.1293 0.0000 --- 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.4812 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.3593 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.1219 0.0000 0.0000 --- 0.0000 0.0000 0.0000 7. C t 0.0000 0.5732 0.0000 0.0000 0.0000 0.0000 0.0087 0.4666 0.4758 c 0.0000 0.4967 0.0000 0.0000 0.0000 0.0000 --- 0.4231 0.3484 i 0.0000 0.0765 0.0000 0.0000 0.0000 0.0000 --- 0.0436 0.1273 8. Br t 0.0000 0.2755 0.0000 0.0000 0.0000 0.0000 0.4666 1.1885 0.0000 c 0.0000 0.0012 0.0000 0.0000 0.0000 0.0000 0.4231 --- 0.0000 i 0.0000 0.2743 0.0000 0.0000 0.0000 0.0000 0.0436 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4758 0.0000 0.0063 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3484 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1273 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4758 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3484 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1273 0.0000 0.0000 11. H t 0.4892 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.3680 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.4812 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.3593 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1219 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.4548 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.3255 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1293 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 ---- ------ ------ ------ ------ 1. C t 0.0000 0.4892 0.4812 0.4548 c 0.0000 0.3680 0.3593 0.3255 i 0.0000 0.1212 0.1219 0.1293 2. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 7. C t 0.4758 0.0000 0.0000 0.0000 c 0.3484 0.0000 0.0000 0.0000 i 0.1273 0.0000 0.0000 0.0000 8. Br t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 10. H t 0.0063 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 11. H t 0.0000 0.0033 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 --- 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 1.9829 1.5321 0.4509 3.9807 2. C 1.9641 1.4564 0.5077 4.0000 3. C 1.9829 1.5321 0.4509 3.9807 4. H 0.4892 0.3680 0.1212 0.9851 5. H 0.4548 0.3255 0.1293 0.9097 6. H 0.4812 0.3593 0.1219 0.9624 7. C 1.9913 1.6166 0.3747 4.0000 8. Br 0.7422 0.4243 0.3179 3.8614 9. H 0.4758 0.3484 0.1273 0.9641 10. H 0.4758 0.3484 0.1273 0.9641 11. H 0.4892 0.3680 0.1212 0.9851 12. H 0.4812 0.3593 0.1219 0.9624 13. H 0.4548 0.3255 0.1293 0.9097 Natural Bond Order (total): Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C 0.0178 1.0930 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C 1.0930 0.2416 1.0930 0.0000 0.0000 0.0000 1.2969 0.2755 0.0000 3. C 0.0000 1.0930 0.0178 0.9802 0.9143 0.9748 0.0000 0.0000 0.0000 4. H 0.0000 0.0000 0.9802 0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 5. H 0.0000 0.0000 0.9143 0.0000 0.0364 0.0000 0.0000 0.0000 0.0000 6. H 0.0000 0.0000 0.9748 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C 0.0000 1.2969 0.0000 0.0000 0.0000 0.0000 0.0299 0.7450 0.9641 8. Br 0.0000 0.2755 0.0000 0.0000 0.0000 0.0000 0.7450 2.9101 0.0000 9. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9641 0.0000 0.0123 10. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9641 0.0000 0.0000 11. H 0.9802 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H 0.9748 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H 0.9143 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 ---- ------ ------ ------ ------ 1. C 0.0000 0.9802 0.9748 0.9143 2. C 0.0000 0.0000 0.0000 0.0000 3. C 0.0000 0.0000 0.0000 0.0000 4. H 0.0000 0.0000 0.0000 0.0000 5. H 0.0000 0.0000 0.0000 0.0000 6. H 0.0000 0.0000 0.0000 0.0000 7. C 0.9641 0.0000 0.0000 0.0000 8. Br 0.0000 0.0000 0.0000 0.0000 9. H 0.0000 0.0000 0.0000 0.0000 10. H 0.0123 0.0000 0.0000 0.0000 11. H 0.0000 0.0076 0.0000 0.0000 12. H 0.0000 0.0000 0.0000 0.0000 13. H 0.0000 0.0000 0.0000 0.0364 Natural Atomic Valencies and Electron Counts (total): Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9623 3.1278 0.8345 7.9601 2. C 3.7584 3.0484 0.7100 8.0000 3. C 3.9623 3.1278 0.8345 7.9601 4. H 0.9802 0.7406 0.2396 1.9757 5. H 0.9143 0.6794 0.2349 1.9013 6. H 0.9748 0.7367 0.2381 1.9495 7. C 3.9701 3.1236 0.8465 8.0000 8. Br 1.0206 0.6013 0.4193 7.8614 9. H 0.9641 0.7092 0.2549 1.9529 10. H 0.9641 0.7092 0.2549 1.9529 11. H 0.9802 0.7406 0.2396 1.9757 12. H 0.9748 0.7367 0.2381 1.9495 13. H 0.9143 0.6794 0.2349 1.9013 $NRTSTRB STR ! Wgt=37.98%; rhoNL=0.20441; D(0)=0.06218 LONE 8 2 END BOND S 1 2 S 1 11 S 1 12 S 1 13 S 2 3 S 2 7 S 2 8 S 3 4 S 3 5 S 3 6 S 7 8 S 7 9 S 7 10 END END STR ! Wgt=13.86%; rhoNL=0.59647; D(0)=0.10613 LONE 8 3 END BOND S 1 2 S 1 11 S 1 12 S 1 13 S 2 3 D 2 7 S 3 4 S 3 5 S 3 6 S 7 9 S 7 10 END END STR ! Wgt=9.03%; rhoNL=0.51915; D(0)=0.09902 LONE 8 3 END BOND S 1 2 S 1 11 S 1 12 S 1 13 D 2 3 S 2 7 S 3 4 S 3 6 S 7 8 S 7 9 S 7 10 END END STR ! Wgt=9.03%; rhoNL=0.51915; D(0)=0.09902 LONE 8 3 END BOND D 1 2 S 1 11 S 1 12 S 2 3 S 2 7 S 3 4 S 3 5 S 3 6 S 7 8 S 7 9 S 7 10 END END STR ! Wgt=8.56%; rhoNL=0.22857; D(0)=0.06574 LONE 8 2 END BOND S 1 2 S 1 11 S 1 12 S 1 13 S 2 3 S 2 7 S 2 8 S 3 4 S 3 5 S 3 6 S 7 8 S 7 9 S 7 10 END END STR ! Wgt=3.59%; rhoNL=1.08839; D(0)=0.14334 LONE 2 1 8 2 END BOND S 1 2 S 1 11 S 1 12 S 1 13 S 2 3 S 2 7 S 3 4 S 3 5 S 3 6 D 7 8 S 7 9 END END STR ! Wgt=3.59%; rhoNL=1.08839; D(0)=0.14334 LONE 2 1 8 2 END BOND S 1 2 S 1 11 S 1 12 S 1 13 S 2 3 S 2 7 S 3 4 S 3 5 S 3 6 D 7 8 S 7 10 END END STR ! Wgt=2.89%; rhoNL=0.55854; D(0)=0.10270 LONE 8 3 END BOND S 1 2 S 1 11 S 1 12 S 1 13 D 2 3 S 2 7 S 3 4 S 3 5 S 7 8 S 7 9 S 7 10 END END STR ! Wgt=2.89%; rhoNL=0.55854; D(0)=0.10270 LONE 8 3 END BOND D 1 2 S 1 11 S 1 13 S 2 3 S 2 7 S 3 4 S 3 5 S 3 6 S 7 8 S 7 9 S 7 10 END END STR ! Wgt=1.49%; rhoNL=1.06850; D(0)=0.14202 LONE 1 1 8 2 END BOND S 1 11 S 1 12 S 1 13 D 2 3 S 2 7 S 2 8 S 3 5 S 3 6 S 7 8 S 7 9 S 7 10 END END STR ! Wgt=1.49%; rhoNL=1.06850; D(0)=0.14202 LONE 3 1 8 2 END BOND D 1 2 S 1 12 S 1 13 S 2 7 S 2 8 S 3 4 S 3 5 S 3 6 S 7 8 S 7 9 S 7 10 END END STR ! Wgt=1.26%; rhoNL=1.20234; D(0)=0.15065 LONE 8 2 9 1 END BOND S 1 11 S 1 12 S 1 13 S 2 3 D 2 7 S 2 8 S 3 4 S 3 5 S 3 6 S 7 8 S 7 10 END END STR ! Wgt=1.26%; rhoNL=1.20234; D(0)=0.15065 LONE 8 2 10 1 END BOND S 1 2 S 1 11 S 1 12 S 1 13 D 2 7 S 2 8 S 3 4 S 3 5 S 3 6 S 7 8 S 7 9 END END $END NBO analysis completed in 2.66 CPU seconds (3 wall seconds) Maximum scratch memory used by NBO was 52493574 words (400.49 MB) Maximum scratch memory used by G16NBO was 31370 words (0.24 MB) Opening RunExU unformatted file "/scratch/webmo-13362/510000/Gau-1676.EUF" Read unf file /scratch/webmo-13362/510000/Gau-1676.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C4H8Br tertiary radical Cs NAtoms= 13 NBasis= 106 NBsUse= 106 ICharg= 0 Multip= 2 NE= 67 Len12L=8 Len4L=8 IOpCl= 1 ICGU=112 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 13 LenBuf= 4000 NRI=1 N= 13 Recovered energy= -2728.91259383 dipole= -1.123061303326 -0.563258329562 0.000000000000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\SP\UB3LYP\6-31G(d)\C4H8Br1(2)\BESSELMAN\26-Jul-2 020\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectiv ity\\C4H8Br tertiary radical Cs\\0,2\C\C,1,1.497194683\C,2,1.497194683 ,1,118.4286767\H,3,1.09491141,2,112.1069286,1,168.2985505,0\H,3,1.1021 82872,2,110.37141,1,-72.34833928,0\H,3,1.09681693,2,111.457566,1,46.20 199829,0\C,2,1.431971533,1,119.9266748,3,-165.061578,0\Br,7,2.16318850 6,2,108.3904365,1,82.41832321,0\H,7,1.086929582,2,116.4923143,1,-166.3 988556,0\H,7,1.086929582,2,116.4923143,1,-28.76449804,0\H,1,1.09491141 ,2,112.1069286,3,-168.2985505,0\H,1,1.09681693,2,111.457566,3,-46.2019 9829,0\H,1,1.102182872,2,110.37141,3,72.34833928,0\\Version=ES64L-G16R evC.01\State=2-A'\HF=-2728.9125938\S2=0.758546\S2-1=0.\S2A=0.750034\RM SD=7.910e-09\Dipole=0.4838885,1.1230613,-0.2882913\Quadrupole=0.351385 1,-0.6069271,0.255542,-0.5012396,-0.0885231,0.2986288\PG=CS [SG(C2Br1) ,X(C2H8)]\\@ The archive entry for this job was punched. MY DESCRIPTION OF EXPERIENCE IS NOT WHAT HAPPENS TO A MAN. EXPERIENCE IS WHAT A MAN DOES WITH WHAT HAPPENS TO HIM. - CHUCK KNOX, SEATTLE SEAHAWKS, 1985 Job cpu time: 0 days 0 hours 1 minutes 40.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Jul 26 10:02:13 2020.