Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/509999/Gau-15244.inp" -scrdir="/scratch/webmo-13362/509999/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 15245. 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. %mem=6gb ------------------------------------------------------------------ #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 primary 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 C 2 B5 1 A4 3 D3 0 H 6 B6 2 A5 1 D4 0 H 6 B7 2 A6 1 D5 0 H 6 B8 2 A7 1 D6 0 Br 2 B9 1 A8 3 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 1.51945 B2 1.4281 B3 1.08527 B4 1.08527 B5 1.51945 B6 1.09895 B7 1.09286 B8 1.09255 B9 2.23243 B10 1.09895 B11 1.09255 B12 1.09286 A1 116.5985 A2 120.7478 A3 120.7478 A4 114.72228 A5 108.89679 A6 111.44986 A7 111.2005 A8 102.70484 A9 108.89679 A10 111.2005 A11 111.44986 D1 24.80479 D2 -165.50219 D3 -141.42576 D4 66.37137 D5 -174.14642 D6 -52.86453 D7 107.96467 D8 75.05439 D9 -165.70971 D10 -44.42782 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 1.519453 3 6 0 1.276962 0.000000 2.158866 4 1 0 2.152173 0.391297 1.650241 5 1 0 1.368785 -0.233497 3.214732 6 6 0 -1.079032 -0.860586 2.154919 7 1 0 -0.874093 -1.915540 1.925236 8 1 0 -1.096678 -0.741969 3.241176 9 1 0 -2.067011 -0.609864 1.761584 10 35 0 -0.671693 2.071602 2.010429 11 1 0 0.268145 -1.004544 -0.355909 12 1 0 -0.987093 0.251429 -0.395104 13 1 0 0.726390 0.712025 -0.399643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519453 0.000000 3 C 2.508253 1.428104 0.000000 4 H 2.740120 2.191362 1.085268 0.000000 5 H 3.501799 2.191362 1.085268 1.857874 0.000000 6 C 2.559022 1.519453 2.508253 3.501799 2.740120 7 H 2.853046 2.144293 2.889795 3.815155 3.085867 8 H 3.501206 2.171993 2.712209 3.790830 2.517489 9 H 2.783459 2.168662 3.422268 4.337767 3.749398 10 Br 2.963871 2.232435 2.847951 3.305658 3.305658 11 H 1.098946 2.144293 2.889795 3.085867 3.815155 12 H 1.092555 2.168662 3.422268 3.749398 4.337767 13 H 1.092857 2.171993 2.712209 2.517489 3.790830 6 7 8 9 10 6 C 0.000000 7 H 1.098946 0.000000 8 H 1.092857 1.777220 0.000000 9 H 1.092555 1.776127 1.774315 0.000000 10 Br 2.963871 3.993186 3.100248 3.033001 0.000000 11 H 2.853046 2.708920 3.856256 3.176870 3.993186 12 H 2.783459 3.176870 3.771124 2.561122 3.033001 13 H 3.501206 3.856256 4.323568 3.771124 3.100248 11 12 13 11 H 0.000000 12 H 1.776127 0.000000 13 H 1.777220 1.774315 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 -1.341150 -0.772087 1.279511 2 6 0 -1.038693 -0.010439 0.000000 3 6 0 -1.341150 1.385269 0.000000 4 1 0 -1.376783 1.945280 0.928937 5 1 0 -1.376783 1.945280 -0.928937 6 6 0 -1.341150 -0.772087 -1.279511 7 1 0 -2.426811 -0.925076 -1.354460 8 1 0 -1.009811 -0.218783 -2.161784 9 1 0 -0.856198 -1.751115 -1.280561 10 35 0 1.191773 0.083299 -0.000000 11 1 0 -2.426811 -0.925076 1.354460 12 1 0 -0.856198 -1.751115 1.280561 13 1 0 -1.009811 -0.218783 2.161784 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6000601 1.9518057 1.9145097 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 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 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 **** 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 326.6202082328 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= 7.46D-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) = -2728.90413370 A.U. after 17 cycles NFock= 17 Conv=0.50D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7628 S= 0.5064 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7628, after 0.7501 ********************************************************************** 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 -- -482.87185 -61.83357 -56.35446 -56.35056 -56.35028 Alpha occ. eigenvalues -- -10.26084 -10.21606 -10.19492 -10.19492 -8.54442 Alpha occ. eigenvalues -- -6.49767 -6.48633 -6.48541 -2.61296 -2.61025 Alpha occ. eigenvalues -- -2.60955 -2.60087 -2.60086 -0.84139 -0.71519 Alpha occ. eigenvalues -- -0.70853 -0.70515 -0.55311 -0.47333 -0.46352 Alpha occ. eigenvalues -- -0.45538 -0.40682 -0.39079 -0.38065 -0.36414 Alpha occ. eigenvalues -- -0.33756 -0.26459 -0.25803 -0.21775 Alpha virt. eigenvalues -- -0.01656 0.08485 0.12990 0.13608 0.13947 Alpha virt. eigenvalues -- 0.14723 0.16635 0.17721 0.20029 0.20152 Alpha virt. eigenvalues -- 0.26381 0.27972 0.29311 0.42310 0.42390 Alpha virt. eigenvalues -- 0.45987 0.46817 0.46906 0.51465 0.51823 Alpha virt. eigenvalues -- 0.52318 0.53704 0.53758 0.54673 0.60028 Alpha virt. eigenvalues -- 0.68170 0.68684 0.73340 0.75659 0.77942 Alpha virt. eigenvalues -- 0.80389 0.83386 0.85365 0.88684 0.89530 Alpha virt. eigenvalues -- 0.90655 0.92384 0.93216 0.95424 0.97344 Alpha virt. eigenvalues -- 1.08395 1.13803 1.17823 1.38517 1.38815 Alpha virt. eigenvalues -- 1.46760 1.48539 1.66002 1.67949 1.81511 Alpha virt. eigenvalues -- 1.85374 1.86687 1.87465 2.01021 2.03377 Alpha virt. eigenvalues -- 2.05255 2.13156 2.14122 2.22326 2.23843 Alpha virt. eigenvalues -- 2.26002 2.47935 2.48602 2.51095 2.71682 Alpha virt. eigenvalues -- 2.77193 4.13546 4.18429 4.27444 4.55798 Alpha virt. eigenvalues -- 8.67162 73.38579 Beta occ. eigenvalues -- -482.87090 -61.83298 -56.35257 -56.34998 -56.34986 Beta occ. eigenvalues -- -10.26196 -10.20488 -10.19477 -10.19477 -8.54291 Beta occ. eigenvalues -- -6.49402 -6.48532 -6.48465 -2.61031 -2.60803 Beta occ. eigenvalues -- -2.60746 -2.60024 -2.60023 -0.83485 -0.70832 Beta occ. eigenvalues -- -0.70327 -0.68413 -0.54765 -0.46870 -0.46121 Beta occ. eigenvalues -- -0.45189 -0.40655 -0.38880 -0.37649 -0.36362 Beta occ. eigenvalues -- -0.31250 -0.25697 -0.25296 Beta virt. eigenvalues -- 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94 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 102 2S -0.00000 -0.00000 0.00019 0.00003 0.00005 103 12 H 1S 0.00000 0.00000 -0.00001 -0.00000 -0.00000 104 2S -0.00002 0.00000 -0.00047 0.00052 -0.00011 105 13 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 106 2S 0.00000 -0.00001 -0.00036 -0.00006 0.00038 86 87 88 89 90 86 10PX 0.32521 87 10PY -0.00000 0.56719 88 10PZ -0.00000 0.00000 0.58479 89 11XX 0.00000 0.00000 0.00000 2.69118 90 11YY 0.00000 0.00000 0.00000 -0.09409 2.69098 91 11ZZ 0.00000 0.00000 0.00000 -0.09417 -0.09443 92 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 11XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 94 11YZ 0.00000 0.00000 0.00000 -0.00000 0.00000 95 12XX 0.00000 0.00000 0.00000 0.04738 0.01195 96 12YY 0.00000 0.00000 0.00000 0.01100 0.04727 97 12ZZ 0.00000 0.00000 0.00000 0.01102 0.01166 98 12XY 0.00000 0.00000 0.00000 -0.00000 -0.00000 99 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S 0.00014 0.00001 0.00003 0.00000 0.00000 102 2S 0.00279 0.00043 0.00083 0.00000 0.00000 103 12 H 1S -0.00059 -0.00027 -0.00021 -0.00000 -0.00000 104 2S -0.00210 0.00294 -0.00057 0.00002 0.00001 105 13 H 1S -0.00042 -0.00002 -0.00036 -0.00000 -0.00000 106 2S -0.00192 -0.00035 0.00229 0.00001 0.00001 91 92 93 94 95 91 11ZZ 2.69073 92 11XY 0.00000 1.98230 93 11XZ 0.00000 0.00000 1.98227 94 11YZ 0.00000 0.00000 0.00000 1.98276 95 12XX 0.01197 0.00000 0.00000 0.00000 0.06678 96 12YY 0.01167 0.00000 0.00000 0.00000 0.01896 97 12ZZ 0.04727 0.00000 0.00000 0.00000 0.01887 98 12XY 0.00000 0.00845 0.00000 0.00000 0.00000 99 12XZ 0.00000 0.00000 0.00847 0.00000 0.00000 100 12YZ 0.00000 0.00000 -0.00000 0.00819 0.00000 101 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 -0.00000 -0.00000 0.00009 103 12 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 104 2S 0.00001 -0.00000 0.00000 -0.00000 -0.00016 105 13 H 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00001 106 2S 0.00000 0.00000 0.00000 0.00000 -0.00011 96 97 98 99 100 96 12YY 0.05685 97 12ZZ 0.01850 0.05715 98 12XY -0.00000 -0.00000 0.00210 99 12XZ 0.00000 0.00000 0.00000 0.00169 100 12YZ 0.00000 0.00000 0.00000 -0.00000 0.00096 101 11 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 102 2S 0.00001 0.00001 -0.00001 -0.00001 -0.00000 103 12 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 104 2S 0.00012 0.00005 0.00004 -0.00000 0.00003 105 13 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 106 2S -0.00002 0.00006 -0.00000 -0.00003 -0.00000 101 102 103 104 105 101 11 H 1S 0.21129 102 2S 0.10798 0.14926 103 12 H 1S -0.00042 -0.00678 0.21110 104 2S -0.00570 -0.01569 0.09976 0.12533 105 13 H 1S -0.00041 -0.00658 -0.00039 -0.00552 0.21135 106 2S -0.00542 -0.01502 -0.00566 -0.01460 0.10001 106 106 2S 0.12408 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.99188 0.99594 0.99594 0.00001 2 2S 0.68037 0.34069 0.33968 0.00101 3 2PX 0.71944 0.36029 0.35915 0.00114 4 2PY 0.71989 0.36031 0.35958 0.00072 5 2PZ 0.69419 0.34812 0.34607 0.00205 6 3S 0.63185 0.31584 0.31601 -0.00016 7 3PX 0.34098 0.17093 0.17005 0.00088 8 3PY 0.34759 0.17348 0.17411 -0.00063 9 3PZ 0.29331 0.14706 0.14625 0.00082 10 4XX 0.00686 0.00340 0.00346 -0.00006 11 4YY 0.00408 0.00200 0.00208 -0.00008 12 4ZZ 0.00122 0.00062 0.00060 0.00003 13 4XY 0.00512 0.00257 0.00255 0.00002 14 4XZ 0.00304 0.00147 0.00157 -0.00010 15 4YZ 0.00820 0.00409 0.00412 -0.00003 16 2 C 1S 1.99270 0.99637 0.99633 0.00004 17 2S 0.71635 0.35744 0.35891 -0.00147 18 2PX 0.45912 0.21249 0.24663 -0.03414 19 2PY 0.75707 0.37239 0.38468 -0.01230 20 2PZ 0.74197 0.37020 0.37176 -0.00156 21 3S 0.58442 0.28650 0.29792 -0.01143 22 3PX 0.30090 0.14054 0.16036 -0.01983 23 3PY 0.17215 0.07983 0.09233 -0.01250 24 3PZ 0.18708 0.09203 0.09505 -0.00302 25 4XX -0.01415 -0.00720 -0.00696 -0.00024 26 4YY 0.00061 0.00102 -0.00041 0.00143 27 4ZZ -0.00081 0.00012 -0.00094 0.00106 28 4XY 0.00836 0.00549 0.00287 0.00262 29 4XZ 0.00564 0.00279 0.00284 -0.00005 30 4YZ 0.01244 0.00624 0.00619 0.00005 31 3 C 1S 1.99181 0.99583 0.99598 -0.00015 32 2S 0.70918 0.36453 0.34465 0.01988 33 2PX 0.54112 0.47952 0.06160 0.41791 34 2PY 0.73264 0.37769 0.35494 0.02275 35 2PZ 0.74606 0.38072 0.36534 0.01538 36 3S 0.61328 0.33155 0.28173 0.04982 37 3PX 0.39042 0.33370 0.05672 0.27698 38 3PY 0.22505 0.12008 0.10497 0.01511 39 3PZ 0.30589 0.16196 0.14393 0.01802 40 4XX -0.02425 -0.00729 -0.01696 0.00967 41 4YY 0.00418 -0.00084 0.00501 -0.00585 42 4ZZ 0.01529 0.00438 0.01091 -0.00653 43 4XY 0.00298 0.00145 0.00153 -0.00007 44 4XZ 0.00021 0.00011 0.00010 0.00001 45 4YZ 0.01310 0.00653 0.00657 -0.00005 46 4 H 1S 0.52594 0.25576 0.27017 -0.01441 47 2S 0.30910 0.14244 0.16665 -0.02421 48 5 H 1S 0.52594 0.25576 0.27017 -0.01441 49 2S 0.30910 0.14244 0.16665 -0.02421 50 6 C 1S 1.99188 0.99594 0.99594 0.00001 51 2S 0.68037 0.34069 0.33968 0.00101 52 2PX 0.71944 0.36029 0.35915 0.00114 53 2PY 0.71989 0.36031 0.35958 0.00072 54 2PZ 0.69419 0.34812 0.34607 0.00205 55 3S 0.63185 0.31584 0.31601 -0.00016 56 3PX 0.34098 0.17093 0.17005 0.00088 57 3PY 0.34759 0.17348 0.17411 -0.00063 58 3PZ 0.29331 0.14706 0.14625 0.00082 59 4XX 0.00686 0.00340 0.00346 -0.00006 60 4YY 0.00408 0.00200 0.00208 -0.00008 61 4ZZ 0.00122 0.00062 0.00060 0.00003 62 4XY 0.00512 0.00257 0.00255 0.00002 63 4XZ 0.00304 0.00147 0.00157 -0.00010 64 4YZ 0.00820 0.00409 0.00412 -0.00003 65 7 H 1S 0.52334 0.26104 0.26230 -0.00126 66 2S 0.32053 0.15925 0.16128 -0.00204 67 8 H 1S 0.52490 0.26222 0.26268 -0.00046 68 2S 0.30474 0.15222 0.15252 -0.00030 69 9 H 1S 0.52442 0.26244 0.26199 0.00045 70 2S 0.30298 0.15182 0.15116 0.00065 71 10 Br 1S 2.00263 1.00131 1.00132 -0.00000 72 2S 2.18420 1.09210 1.09210 -0.00001 73 3S 0.74253 0.37147 0.37106 0.00042 74 4S 1.67046 0.83503 0.83544 -0.00041 75 5S 1.17637 0.59260 0.58377 0.00882 76 6S 0.87347 0.43099 0.44248 -0.01150 77 7PX 1.99655 0.99845 0.99809 0.00036 78 7PY 1.99734 0.99870 0.99864 0.00006 79 7PZ 1.99738 0.99869 0.99869 0.00001 80 8PX 1.99134 0.99635 0.99499 0.00137 81 8PY 1.99386 0.99702 0.99683 0.00019 82 8PZ 1.99406 0.99703 0.99703 0.00001 83 9PX 0.75430 0.46385 0.29046 0.17339 84 9PY 1.00101 0.51478 0.48623 0.02856 85 9PZ 1.02352 0.51399 0.50953 0.00446 86 10PX 0.57659 0.34746 0.22913 0.11833 87 10PY 0.94375 0.47414 0.46961 0.00453 88 10PZ 0.96330 0.47946 0.48384 -0.00438 89 11XX 1.05536 0.52743 0.52792 -0.00049 90 11YY 1.05524 0.52767 0.52757 0.00010 91 11ZZ 1.05515 0.52764 0.52751 0.00013 92 11XY 1.99063 0.99523 0.99540 -0.00017 93 11XZ 1.99064 0.99523 0.99540 -0.00017 94 11YZ 1.99093 0.99544 0.99549 -0.00005 95 12XX 0.08828 0.04762 0.04066 0.00696 96 12YY 0.04766 0.02345 0.02421 -0.00075 97 12ZZ 0.04739 0.02311 0.02428 -0.00117 98 12XY 0.01464 0.00806 0.00658 0.00148 99 12XZ 0.01313 0.00669 0.00644 0.00025 100 12YZ 0.00950 0.00477 0.00472 0.00005 101 11 H 1S 0.52334 0.26104 0.26230 -0.00126 102 2S 0.32053 0.15925 0.16128 -0.00204 103 12 H 1S 0.52442 0.26244 0.26199 0.00045 104 2S 0.30298 0.15182 0.15116 0.00065 105 13 H 1S 0.52490 0.26222 0.26268 -0.00046 106 2S 0.30474 0.15222 0.15252 -0.00030 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.150758 0.374089 -0.054983 -0.006966 0.004929 -0.061082 2 C 0.374089 4.761407 0.466417 -0.031294 -0.031294 0.374089 3 C -0.054983 0.466417 5.248144 0.365534 0.365534 -0.054983 4 H -0.006966 -0.031294 0.365534 0.533018 -0.035337 0.004929 5 H 0.004929 -0.031294 0.365534 -0.035337 0.533018 -0.006966 6 C -0.061082 0.374089 -0.054983 0.004929 -0.006966 5.150758 7 H -0.002322 -0.030067 -0.003396 -0.000121 0.000286 0.352101 8 H 0.004919 -0.026250 -0.004896 -0.000037 0.004345 0.370715 9 H -0.004333 -0.027683 0.005084 -0.000157 0.000040 0.369746 10 Br -0.049532 0.178429 -0.062291 0.000793 0.000793 -0.049532 11 H 0.352101 -0.030067 -0.003396 0.000286 -0.000121 -0.002322 12 H 0.369746 -0.027683 0.005084 0.000040 -0.000157 -0.004333 13 H 0.370715 -0.026250 -0.004896 0.004345 -0.000037 0.004919 7 8 9 10 11 12 1 C -0.002322 0.004919 -0.004333 -0.049532 0.352101 0.369746 2 C -0.030067 -0.026250 -0.027683 0.178429 -0.030067 -0.027683 3 C -0.003396 -0.004896 0.005084 -0.062291 -0.003396 0.005084 4 H -0.000121 -0.000037 -0.000157 0.000793 0.000286 0.000040 5 H 0.000286 0.004345 0.000040 0.000793 -0.000121 -0.000157 6 C 0.352101 0.370715 0.369746 -0.049532 -0.002322 -0.004333 7 H 0.576517 -0.027436 -0.028591 0.004575 0.002495 -0.000084 8 H -0.027436 0.535453 -0.026179 -0.000697 -0.000089 -0.000037 9 H -0.028591 -0.026179 0.535945 -0.000420 -0.000084 0.004073 10 Br 0.004575 -0.000697 -0.000420 35.215644 0.004575 -0.000420 11 H 0.002495 -0.000089 -0.000084 0.004575 0.576517 -0.028591 12 H -0.000084 -0.000037 0.004073 -0.000420 -0.028591 0.535945 13 H -0.000089 -0.000166 -0.000037 -0.000697 -0.027436 -0.026179 13 1 C 0.370715 2 C -0.026250 3 C -0.004896 4 H 0.004345 5 H -0.000037 6 C 0.004919 7 H -0.000089 8 H -0.000166 9 H -0.000037 10 Br -0.000697 11 H -0.027436 12 H -0.026179 13 H 0.535453 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.013245 0.005330 -0.007632 0.000681 -0.000007 0.002722 2 C 0.005330 -0.079435 0.023004 -0.000642 -0.000642 0.005330 3 C -0.007632 0.023004 0.902185 -0.004766 -0.004766 -0.007632 4 H 0.000681 -0.000642 -0.004766 -0.035104 0.001873 -0.000007 5 H -0.000007 -0.000642 -0.004766 0.001873 -0.035104 0.000681 6 C 0.002722 0.005330 -0.007632 -0.000007 0.000681 0.013245 7 H -0.000131 0.001713 0.000768 -0.000007 -0.000015 -0.000686 8 H -0.000002 0.000490 -0.000146 0.000004 -0.000007 -0.000313 9 H -0.000659 0.000252 0.000112 -0.000000 -0.000031 -0.002233 10 Br -0.004702 -0.049189 -0.068965 -0.000600 -0.000600 -0.004702 11 H -0.000686 0.001713 0.000768 -0.000015 -0.000007 -0.000131 12 H -0.002233 0.000252 0.000112 -0.000031 -0.000000 -0.000659 13 H -0.000313 0.000490 -0.000146 -0.000007 0.000004 -0.000002 7 8 9 10 11 12 1 C -0.000131 -0.000002 -0.000659 -0.004702 -0.000686 -0.002233 2 C 0.001713 0.000490 0.000252 -0.049189 0.001713 0.000252 3 C 0.000768 -0.000146 0.000112 -0.068965 0.000768 0.000112 4 H -0.000007 0.000004 -0.000000 -0.000600 -0.000015 -0.000031 5 H -0.000015 -0.000007 -0.000031 -0.000600 -0.000007 -0.000000 6 C -0.000686 -0.000313 -0.002233 -0.004702 -0.000131 -0.000659 7 H -0.006199 0.000319 0.001000 0.000094 -0.000269 0.000113 8 H 0.000319 -0.000874 -0.000048 -0.000188 0.000005 -0.000001 9 H 0.001000 -0.000048 0.001233 0.001284 0.000113 0.000078 10 Br 0.000094 -0.000188 0.001284 0.456741 0.000094 0.001284 11 H -0.000269 0.000005 0.000113 0.000094 -0.006199 0.001000 12 H 0.000113 -0.000001 0.000078 0.001284 0.001000 0.001233 13 H 0.000005 -0.000000 -0.000001 -0.000188 0.000319 -0.000048 13 1 C -0.000313 2 C 0.000490 3 C -0.000146 4 H -0.000007 5 H 0.000004 6 C -0.000002 7 H 0.000005 8 H -0.000000 9 H -0.000001 10 Br -0.000188 11 H 0.000319 12 H -0.000048 13 H -0.000874 Mulliken charges and spin densities: 1 2 1 C -0.448039 0.005613 2 C 0.076156 -0.091332 3 C -0.266957 0.832895 4 H 0.164968 -0.038620 5 H 0.164968 -0.038620 6 C -0.448039 0.005613 7 H 0.156133 -0.003294 8 H 0.170354 -0.000760 9 H 0.172595 0.001099 10 Br -0.241221 0.330362 11 H 0.156133 -0.003294 12 H 0.172595 0.001099 13 H 0.170354 -0.000760 Sum of Mulliken charges = -0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.051044 0.002657 2 C 0.076156 -0.091332 3 C 0.062978 0.755655 6 C 0.051044 0.002657 10 Br -0.241221 0.330362 Electronic spatial extent (au): = 738.5652 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0152 Y= -0.0659 Z= 0.0000 Tot= 3.0159 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.4425 YY= -42.7233 ZZ= -42.9860 XY= -0.4198 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0586 YY= 0.6606 ZZ= 0.3979 XY= -0.4198 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 36.7107 YYY= 3.3516 ZZZ= 0.0000 XYY= 8.9342 XXY= -0.5991 XXZ= -0.0000 XZZ= 9.0473 YZZ= 2.2942 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -475.8399 YYYY= -202.7449 ZZZZ= -222.1495 XXXY= -8.1813 XXXZ= 0.0000 YYYX= -20.3986 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -116.9455 XXZZ= -119.0469 YYZZ= -69.8908 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -7.3809 N-N= 3.266202082328D+02 E-N=-7.150847603113D+03 KE= 2.711592896082D+03 Symmetry A' KE= 2.291336538068D+03 Symmetry A" KE= 4.202563580141D+02 Symmetry A' SP= 1.000000000000D+00 Symmetry A" SP=-3.816417058137D-15 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.871850 583.643778 2 O -61.833566 119.580933 3 O -56.354459 117.123440 4 O -56.350564 117.145337 5 O -56.350284 117.145776 6 O -10.260839 15.892941 7 O -10.216064 15.872042 8 O -10.194925 15.882220 9 O -10.194916 15.880774 10 O -8.544422 27.621844 11 O -6.497671 26.128738 12 O -6.486333 26.146883 13 O -6.485413 26.147664 14 O -2.612956 21.386148 15 O -2.610251 21.393566 16 O -2.609546 21.394295 17 O -2.600872 21.402355 18 O -2.600857 21.402405 19 O -0.841391 1.511855 20 O -0.715193 3.531842 21 O -0.708527 1.346090 22 O -0.705146 1.546707 23 O -0.553109 1.432543 24 O -0.473332 1.011290 25 O -0.463518 1.077525 26 O -0.455380 1.102699 27 O -0.406820 1.025692 28 O -0.390794 1.092992 29 O -0.380649 1.244961 30 O -0.364138 1.283515 31 O -0.337563 1.658597 32 O -0.264587 2.304881 33 O -0.258029 2.409829 34 O -0.217746 1.992655 35 V -0.016560 1.832978 36 V 0.084853 0.957556 37 V 0.129900 1.035220 38 V 0.136084 1.056416 39 V 0.139470 0.961270 40 V 0.147229 1.135730 41 V 0.166347 1.070048 42 V 0.177210 0.957542 43 V 0.200285 1.658925 44 V 0.201516 1.014223 45 V 0.263814 1.306518 46 V 0.279717 1.294446 47 V 0.293112 1.632776 48 V 0.423104 1.862575 49 V 0.423895 1.862901 50 V 0.459872 2.119025 51 V 0.468174 2.267853 52 V 0.469064 1.799839 53 V 0.514649 2.623838 54 V 0.518227 2.820915 55 V 0.523183 2.472012 56 V 0.537041 2.510319 57 V 0.537580 2.318362 58 V 0.546725 2.419952 59 V 0.600284 2.356475 60 V 0.681703 2.294975 61 V 0.686843 2.073256 62 V 0.733400 2.476665 63 V 0.756585 2.430430 64 V 0.779415 2.848560 65 V 0.803891 2.473675 66 V 0.833862 2.321844 67 V 0.853652 2.611463 68 V 0.886842 2.384750 69 V 0.895300 2.622016 70 V 0.906553 2.557717 71 V 0.923838 2.641876 72 V 0.932156 2.704743 73 V 0.954236 2.684087 74 V 0.973435 2.737548 75 V 1.083951 2.763332 76 V 1.138034 2.378807 77 V 1.178225 2.274742 78 V 1.385167 2.424152 79 V 1.388152 2.701602 80 V 1.467599 2.698094 81 V 1.485386 3.807251 82 V 1.660025 2.843978 83 V 1.679491 5.072941 84 V 1.815107 3.228177 85 V 1.853736 3.355532 86 V 1.866870 3.178208 87 V 1.874647 3.298642 88 V 2.010213 3.313101 89 V 2.033771 3.356196 90 V 2.052554 3.367798 91 V 2.131558 3.491362 92 V 2.141218 3.553137 93 V 2.223260 3.605049 94 V 2.238428 3.618710 95 V 2.260020 3.672454 96 V 2.479347 3.960825 97 V 2.486016 3.913466 98 V 2.510953 4.070325 99 V 2.716824 4.499115 100 V 2.771935 4.392764 101 V 4.135464 10.196666 102 V 4.184289 10.139961 103 V 4.274442 10.283566 104 V 4.557982 10.508708 105 V 8.671621 33.356450 106 V 73.385793 338.077808 Orbital energies and kinetic energies (beta): 1 2 1 O -482.870898 583.644557 2 O -61.832983 119.581315 3 O -56.352571 117.122489 4 O -56.349984 117.145836 5 O -56.349864 117.145816 6 O -10.261959 15.890885 7 O -10.204881 15.890191 8 O -10.194774 15.882345 9 O -10.194765 15.880902 10 O -8.542908 27.619891 11 O -6.494015 26.131710 12 O -6.485325 26.148988 13 O -6.484652 26.149469 14 O -2.610313 21.394275 15 O -2.608029 21.400256 16 O -2.607459 21.400434 17 O -2.600243 21.404089 18 O -2.600230 21.404070 19 O -0.834853 1.495383 20 O -0.708321 1.345847 21 O -0.703269 3.326550 22 O -0.684126 1.721107 23 O -0.547653 1.410788 24 O -0.468703 1.006683 25 O -0.461212 1.064775 26 O -0.451894 1.085169 27 O -0.406545 1.021103 28 O -0.388804 1.085710 29 O -0.376489 1.261030 30 O -0.363623 1.279632 31 O -0.312501 1.758255 32 O -0.256973 2.335022 33 O -0.252959 2.393515 34 V -0.103430 1.889944 35 V 0.004362 1.604029 36 V 0.086937 0.960223 37 V 0.136477 1.000653 38 V 0.138638 1.076259 39 V 0.141212 0.977077 40 V 0.147258 1.124188 41 V 0.168452 1.109285 42 V 0.177132 0.958069 43 V 0.202559 1.018737 44 V 0.202979 1.629465 45 V 0.264729 1.298841 46 V 0.285459 1.294548 47 V 0.297566 1.644407 48 V 0.428774 1.863459 49 V 0.434477 1.834435 50 V 0.463719 1.997103 51 V 0.471901 1.786325 52 V 0.483721 2.411440 53 V 0.521116 2.583631 54 V 0.523582 2.876139 55 V 0.526413 2.563019 56 V 0.538948 2.470003 57 V 0.543898 2.639534 58 V 0.583483 2.220227 59 V 0.613615 2.339003 60 V 0.682414 2.299243 61 V 0.694450 2.127421 62 V 0.735680 2.466504 63 V 0.757904 2.423803 64 V 0.781832 2.858763 65 V 0.814994 2.492550 66 V 0.835557 2.307164 67 V 0.858670 2.633205 68 V 0.888371 2.407747 69 V 0.896852 2.620154 70 V 0.907757 2.553970 71 V 0.925122 2.646096 72 V 0.937508 2.737793 73 V 0.959844 2.703913 74 V 0.973423 2.737471 75 V 1.097376 2.744054 76 V 1.142253 2.375359 77 V 1.185147 2.264321 78 V 1.388489 2.420964 79 V 1.405783 2.700698 80 V 1.467420 2.697717 81 V 1.488054 3.810454 82 V 1.684468 5.089853 83 V 1.697190 2.851730 84 V 1.817689 3.248226 85 V 1.857799 3.359564 86 V 1.876776 3.153872 87 V 1.884375 3.299234 88 V 2.024658 3.304876 89 V 2.033397 3.354371 90 V 2.076456 3.382657 91 V 2.148197 3.490084 92 V 2.154926 3.539099 93 V 2.224735 3.607396 94 V 2.238932 3.618262 95 V 2.262776 3.672600 96 V 2.486537 3.916242 97 V 2.489478 3.972980 98 V 2.516885 4.041285 99 V 2.722002 4.499371 100 V 2.773991 4.390742 101 V 4.146076 10.227056 102 V 4.201383 10.118722 103 V 4.274642 10.283741 104 V 4.558045 10.501746 105 V 8.675313 33.350572 106 V 73.388037 338.077272 Total kinetic energy from orbitals= 2.711592896082D+03 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00624 7.01632 2.50360 2.34039 2 C(13) 0.00379 4.26497 1.52185 1.42264 3 C(13) 0.08303 93.34148 33.30656 31.13537 4 H(1) -0.01165 -52.05520 -18.57459 -17.36375 5 H(1) -0.01165 -52.05520 -18.57459 -17.36375 6 C(13) 0.00624 7.01632 2.50360 2.34039 7 H(1) -0.00113 -5.03599 -1.79697 -1.67983 8 H(1) -0.00041 -1.83296 -0.65405 -0.61141 9 H(1) 0.00038 1.67631 0.59815 0.55916 10 Br(79) 0.18441 207.22482 73.94297 69.12276 11 H(1) -0.00113 -5.03599 -1.79697 -1.67983 12 H(1) 0.00038 1.67631 0.59815 0.55916 13 H(1) -0.00041 -1.83296 -0.65405 -0.61141 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003172 0.004584 -0.001412 2 Atom -0.065502 0.051372 0.014130 3 Atom 0.842836 -0.409671 -0.433165 4 Atom -0.006460 -0.023244 0.029704 5 Atom -0.006460 -0.023244 0.029704 6 Atom -0.003172 0.004584 -0.001412 7 Atom -0.001693 0.003990 -0.002297 8 Atom -0.002941 -0.001016 0.003957 9 Atom -0.001440 0.003818 -0.002378 10 Atom 2.992801 -1.153135 -1.839666 11 Atom -0.001693 0.003990 -0.002297 12 Atom -0.001440 0.003818 -0.002378 13 Atom -0.002941 -0.001016 0.003957 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002278 0.002381 -0.010244 2 Atom 0.005864 0.000000 0.000000 3 Atom 0.193081 -0.000000 0.000000 4 Atom 0.002873 -0.007023 0.051639 5 Atom 0.002873 0.007023 -0.051639 6 Atom -0.002278 -0.002381 0.010244 7 Atom 0.003612 0.002597 0.005478 8 Atom -0.000768 0.000221 0.006707 9 Atom 0.000469 0.000716 0.002739 10 Atom -1.937670 0.000000 0.000000 11 Atom 0.003612 -0.002597 -0.005478 12 Atom 0.000469 -0.000716 -0.002739 13 Atom -0.000768 -0.000221 -0.006707 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0091 -1.227 -0.438 -0.409 -0.0980 0.5848 0.8053 1 C(13) Bbb -0.0038 -0.507 -0.181 -0.169 0.9752 0.2176 -0.0393 Bcc 0.0129 1.733 0.619 0.578 -0.1982 0.7815 -0.5916 Baa -0.0658 -8.829 -3.150 -2.945 0.9987 -0.0500 -0.0000 2 C(13) Bbb 0.0141 1.896 0.677 0.632 0.0000 -0.0000 1.0000 Bcc 0.0517 6.933 2.474 2.313 0.0500 0.9987 0.0000 Baa -0.4388 -58.877 -21.009 -19.639 -0.1490 0.9888 -0.0000 3 C(13) Bbb -0.4332 -58.127 -20.741 -19.389 -0.0000 0.0000 1.0000 Bcc 0.8719 117.004 41.750 39.028 0.9888 0.1490 0.0000 Baa -0.0556 -29.646 -10.579 -9.889 -0.1240 0.8442 -0.5215 4 H(1) Bbb -0.0060 -3.198 -1.141 -1.067 0.9901 0.1403 -0.0082 Bcc 0.0616 32.845 11.720 10.956 -0.0663 0.5173 0.8532 Baa -0.0556 -29.646 -10.579 -9.889 -0.1240 0.8442 0.5215 5 H(1) Bbb -0.0060 -3.198 -1.141 -1.067 0.9901 0.1403 0.0082 Bcc 0.0616 32.845 11.720 10.956 0.0663 -0.5173 0.8532 Baa -0.0091 -1.227 -0.438 -0.409 0.0980 -0.5848 0.8053 6 C(13) Bbb -0.0038 -0.507 -0.181 -0.169 0.9752 0.2176 0.0393 Bcc 0.0129 1.733 0.619 0.578 -0.1982 0.7815 0.5916 Baa -0.0056 -2.962 -1.057 -0.988 -0.1849 -0.4357 0.8809 7 H(1) Bbb -0.0034 -1.839 -0.656 -0.613 0.9051 -0.4248 -0.0201 Bcc 0.0090 4.801 1.713 1.602 0.3830 0.7935 0.4729 Baa -0.0059 -3.136 -1.119 -1.046 0.2499 0.7974 -0.5494 8 H(1) Bbb -0.0028 -1.468 -0.524 -0.490 0.9680 -0.1926 0.1607 Bcc 0.0086 4.604 1.643 1.536 -0.0223 0.5719 0.8200 Baa -0.0035 -1.888 -0.674 -0.630 -0.2392 -0.3253 0.9149 9 H(1) Bbb -0.0014 -0.743 -0.265 -0.248 0.9649 -0.1850 0.1865 Bcc 0.0049 2.631 0.939 0.878 0.1086 0.9273 0.3581 Baa -1.9177 -257.239 -91.789 -85.806 0.3671 0.9302 -0.0000 10 Br(79) Bbb -1.8397 -246.768 -88.053 -82.313 0.0000 0.0000 1.0000 Bcc 3.7574 504.007 179.842 168.119 0.9302 -0.3671 0.0000 Baa -0.0056 -2.962 -1.057 -0.988 0.1849 0.4357 0.8809 11 H(1) Bbb -0.0034 -1.839 -0.656 -0.613 0.9051 -0.4248 0.0201 Bcc 0.0090 4.801 1.713 1.602 0.3830 0.7935 -0.4729 Baa -0.0035 -1.888 -0.674 -0.630 0.2392 0.3253 0.9149 12 H(1) Bbb -0.0014 -0.743 -0.265 -0.248 0.9649 -0.1850 -0.1865 Bcc 0.0049 2.631 0.939 0.878 0.1086 0.9273 -0.3581 Baa -0.0059 -3.136 -1.119 -1.046 0.2499 0.7974 0.5494 13 H(1) Bbb -0.0028 -1.468 -0.524 -0.490 0.9680 -0.1926 -0.1607 Bcc 0.0086 4.604 1.643 1.536 0.0223 -0.5719 0.8200 --------------------------------------------------------------------------------- Running external command "gaunbo6 R" input file "/scratch/webmo-13362/509999/Gau-15245.EIn" output file "/scratch/webmo-13362/509999/Gau-15245.EOu" message file "/scratch/webmo-13362/509999/Gau-15245.EMs" fchk file "/scratch/webmo-13362/509999/Gau-15245.EFC" mat. el file "/scratch/webmo-13362/509999/Gau-15245.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/509999/Gau-15245.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 primary 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) 1.10384 0.00153 3 C 1 s Ryd( 3s) 0.00039 0.00001 4 C 1 s Ryd( 4s) 0.00003 0.00000 5 C 1 px Val( 2p) 1.23484 0.00142 6 C 1 px Ryd( 3p) 0.00165 -0.00015 7 C 1 py Val( 2p) 1.21762 0.00047 8 C 1 py Ryd( 3p) 0.00241 0.00005 9 C 1 pz Val( 2p) 1.12716 0.00284 10 C 1 pz Ryd( 3p) 0.00167 -0.00003 11 C 1 dxy Ryd( 3d) 0.00071 0.00001 12 C 1 dxz Ryd( 3d) 0.00029 0.00000 13 C 1 dyz Ryd( 3d) 0.00103 0.00000 14 C 1 dx2y2 Ryd( 3d) 0.00132 -0.00001 15 C 1 dz2 Ryd( 3d) 0.00107 0.00001 16 C 2 s Cor( 1s) 1.99999 0.00000 17 C 2 s Val( 2s) 0.98117 -0.00673 18 C 2 s Ryd( 3s) 0.00272 -0.00013 19 C 2 s Ryd( 4s) 0.00004 0.00000 20 C 2 px Val( 2p) 0.87701 -0.04738 21 C 2 px Ryd( 3p) 0.00526 -0.00019 22 C 2 py Val( 2p) 1.09268 -0.01331 23 C 2 py Ryd( 3p) 0.00561 -0.00021 24 C 2 pz Val( 2p) 1.07219 -0.00167 25 C 2 pz Ryd( 3p) 0.00490 0.00008 26 C 2 dxy Ryd( 3d) 0.00096 0.00026 27 C 2 dxz Ryd( 3d) 0.00053 -0.00001 28 C 2 dyz Ryd( 3d) 0.00083 0.00000 29 C 2 dx2y2 Ryd( 3d) 0.00129 0.00033 30 C 2 dz2 Ryd( 3d) 0.00109 0.00003 31 C 3 s Cor( 1s) 2.00000 0.00000 32 C 3 s Val( 2s) 1.08376 0.03349 33 C 3 s Ryd( 3s) 0.00062 0.00016 34 C 3 s Ryd( 4s) 0.00005 0.00000 35 C 3 px Val( 2p) 0.92779 0.68570 36 C 3 px Ryd( 3p) 0.00373 0.00207 37 C 3 py Val( 2p) 1.07883 0.03092 38 C 3 py Ryd( 3p) 0.00220 0.00016 39 C 3 pz Val( 2p) 1.20804 0.01680 40 C 3 pz Ryd( 3p) 0.00276 0.00000 41 C 3 dxy Ryd( 3d) 0.00037 0.00006 42 C 3 dxz Ryd( 3d) 0.00002 0.00000 43 C 3 dyz Ryd( 3d) 0.00141 0.00002 44 C 3 dx2y2 Ryd( 3d) 0.00103 -0.00050 45 C 3 dz2 Ryd( 3d) 0.00131 -0.00018 46 H 4 s Val( 1s) 0.78292 -0.02173 47 H 4 s Ryd( 2s) 0.00077 0.00000 48 H 5 s Val( 1s) 0.78292 -0.02173 49 H 5 s Ryd( 2s) 0.00077 0.00000 50 C 6 s Cor( 1s) 1.99999 0.00000 51 C 6 s Val( 2s) 1.10384 0.00153 52 C 6 s Ryd( 3s) 0.00039 0.00001 53 C 6 s Ryd( 4s) 0.00003 0.00000 54 C 6 px Val( 2p) 1.23484 0.00142 55 C 6 px Ryd( 3p) 0.00165 -0.00015 56 C 6 py Val( 2p) 1.21762 0.00047 57 C 6 py Ryd( 3p) 0.00241 0.00005 58 C 6 pz Val( 2p) 1.12716 0.00284 59 C 6 pz Ryd( 3p) 0.00167 -0.00003 60 C 6 dxy Ryd( 3d) 0.00071 0.00001 61 C 6 dxz Ryd( 3d) 0.00029 0.00000 62 C 6 dyz Ryd( 3d) 0.00103 0.00000 63 C 6 dx2y2 Ryd( 3d) 0.00132 -0.00001 64 C 6 dz2 Ryd( 3d) 0.00107 0.00001 65 H 7 s Val( 1s) 0.75567 -0.00335 66 H 7 s Ryd( 2s) 0.00128 -0.00002 67 H 8 s Val( 1s) 0.74675 -0.00060 68 H 8 s Ryd( 2s) 0.00096 -0.00001 69 H 9 s Val( 1s) 0.74497 0.00048 70 H 9 s Ryd( 2s) 0.00103 -0.00006 71 Br 10 s Cor( 1s) 2.00000 0.00000 72 Br 10 s Cor( 2s) 2.00000 0.00000 73 Br 10 s Cor( 3s) 1.99988 0.00001 74 Br 10 s Val( 4s) 1.95074 0.00311 75 Br 10 s Ryd( 5s) 0.00061 -0.00002 76 Br 10 s Ryd( 6s) 0.00003 0.00001 77 Br 10 s Ryd( 8s) 0.00000 0.00000 78 Br 10 s Ryd( 7s) 0.00000 0.00000 79 Br 10 px Cor( 3p) 2.00000 0.00000 80 Br 10 px Cor( 2p) 1.99998 0.00000 81 Br 10 px Val( 4p) 1.29631 0.30081 82 Br 10 px Ryd( 5p) 0.00147 0.00031 83 Br 10 py Cor( 3p) 2.00000 0.00000 84 Br 10 py Cor( 2p) 2.00000 0.00000 85 Br 10 py Val( 4p) 1.94363 0.03421 86 Br 10 py Ryd( 5p) 0.00022 -0.00004 87 Br 10 pz Cor( 3p) 2.00000 0.00000 88 Br 10 pz Cor( 2p) 1.99999 0.00000 89 Br 10 pz Val( 4p) 1.98799 0.00017 90 Br 10 pz Ryd( 5p) 0.00025 -0.00004 91 Br 10 dxy Cor( 3d) 2.00000 0.00000 92 Br 10 dxy Ryd( 4d) 0.00093 0.00017 93 Br 10 dxz Cor( 3d) 2.00000 0.00000 94 Br 10 dxz Ryd( 4d) 0.00056 0.00004 95 Br 10 dyz Cor( 3d) 2.00000 0.00000 96 Br 10 dyz Ryd( 4d) 0.00005 0.00000 97 Br 10 dx2y2 Cor( 3d) 1.99999 0.00000 98 Br 10 dx2y2 Ryd( 4d) 0.00169 -0.00018 99 Br 10 dz2 Cor( 3d) 2.00000 0.00000 100 Br 10 dz2 Ryd( 4d) 0.00076 -0.00007 101 H 11 s Val( 1s) 0.75567 -0.00335 102 H 11 s Ryd( 2s) 0.00128 -0.00002 103 H 12 s Val( 1s) 0.74497 0.00048 104 H 12 s Ryd( 2s) 0.00103 -0.00006 105 H 13 s Val( 1s) 0.74675 -0.00060 106 H 13 s Ryd( 2s) 0.00096 -0.00001 Summary of Natural Population Analysis: Natural Population Natural Natural --------------------------------------------- Spin Atom No Charge Core Valence Rydberg Total Density ------------------------------------------------------------------------------- C 1 -0.69402 1.99999 4.68346 0.01056 6.69402 0.00615 C 2 -0.04629 1.99999 4.02305 0.02324 6.04629 -0.06892 C 3 -0.31191 2.00000 4.29842 0.01349 6.31191 0.76868 H 4 0.21631 0.00000 0.78292 0.00077 0.78369 -0.02173 H 5 0.21631 0.00000 0.78292 0.00077 0.78369 -0.02173 C 6 -0.69402 1.99999 4.68346 0.01056 6.69402 0.00615 H 7 0.24305 0.00000 0.75567 0.00128 0.75695 -0.00336 H 8 0.25229 0.00000 0.74675 0.00096 0.74771 -0.00061 H 9 0.25400 0.00000 0.74497 0.00103 0.74600 0.00043 Br 10 -0.18507 27.99983 7.17867 0.00657 35.18507 0.33848 H 11 0.24305 0.00000 0.75567 0.00128 0.75695 -0.00336 H 12 0.25400 0.00000 0.74497 0.00103 0.74600 0.00043 H 13 0.25229 0.00000 0.74675 0.00096 0.74771 -0.00061 =============================================================================== * Total * 0.00000 35.99981 30.92769 0.07250 67.00000 1.00000 Natural Population --------------------------------------------------------- Core 35.99981 ( 99.9995% of 36) Valence 30.92769 ( 99.7667% of 31) Natural Minimal Basis 66.92750 ( 99.8918% of 67) Natural Rydberg Basis 0.07250 ( 0.1082% of 67) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.10)2p( 3.58)3p( 0.01) C 2 [core]2s( 0.98)2p( 3.04)3p( 0.02) C 3 [core]2s( 1.08)2p( 3.21)3p( 0.01) H 4 1s( 0.78) H 5 1s( 0.78) C 6 [core]2s( 1.10)2p( 3.58)3p( 0.01) H 7 1s( 0.76) H 8 1s( 0.75) H 9 1s( 0.74) Br 10 [core]4s( 1.95)4p( 5.23) H 11 1s( 0.76) H 12 1s( 0.74) H 13 1s( 0.75) *************************************************** ******* 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 -10.19488 2 C 1 s Val( 2s) 0.55268 -0.19769 3 C 1 s Ryd( 3s) 0.00020 1.27639 4 C 1 s Ryd( 4s) 0.00001 4.19468 5 C 1 px Val( 2p) 0.61813 -0.09943 6 C 1 px Ryd( 3p) 0.00075 0.65732 7 C 1 py Val( 2p) 0.60905 -0.09424 8 C 1 py Ryd( 3p) 0.00123 0.64005 9 C 1 pz Val( 2p) 0.56500 -0.08184 10 C 1 pz Ryd( 3p) 0.00082 0.58816 11 C 1 dxy Ryd( 3d) 0.00036 1.98109 12 C 1 dxz Ryd( 3d) 0.00015 1.87657 13 C 1 dyz Ryd( 3d) 0.00052 2.11225 14 C 1 dx2y2 Ryd( 3d) 0.00065 2.08150 15 C 1 dz2 Ryd( 3d) 0.00054 2.11578 16 C 2 s Cor( 1s) 1.00000 -10.26079 17 C 2 s Val( 2s) 0.48722 -0.18680 18 C 2 s Ryd( 3s) 0.00130 1.19494 19 C 2 s Ryd( 4s) 0.00002 4.40781 20 C 2 px Val( 2p) 0.41481 -0.13492 21 C 2 px Ryd( 3p) 0.00254 0.78558 22 C 2 py Val( 2p) 0.53968 -0.07752 23 C 2 py Ryd( 3p) 0.00270 0.72798 24 C 2 pz Val( 2p) 0.53526 -0.08073 25 C 2 pz Ryd( 3p) 0.00249 0.83622 26 C 2 dxy Ryd( 3d) 0.00061 1.97459 27 C 2 dxz Ryd( 3d) 0.00026 1.95259 28 C 2 dyz Ryd( 3d) 0.00042 2.25366 29 C 2 dx2y2 Ryd( 3d) 0.00081 2.17732 30 C 2 dz2 Ryd( 3d) 0.00056 2.19507 31 C 3 s Cor( 1s) 1.00000 -10.21603 32 C 3 s Val( 2s) 0.55862 -0.22415 33 C 3 s Ryd( 3s) 0.00039 0.91185 34 C 3 s Ryd( 4s) 0.00002 4.15836 35 C 3 px Val( 2p) 0.80675 -0.19970 36 C 3 px Ryd( 3p) 0.00290 0.55575 37 C 3 py Val( 2p) 0.55488 -0.05695 38 C 3 py Ryd( 3p) 0.00118 0.55327 39 C 3 pz Val( 2p) 0.61242 -0.07458 40 C 3 pz Ryd( 3p) 0.00138 0.92297 41 C 3 dxy Ryd( 3d) 0.00021 1.90314 42 C 3 dxz Ryd( 3d) 0.00001 1.67137 43 C 3 dyz Ryd( 3d) 0.00072 2.18943 44 C 3 dx2y2 Ryd( 3d) 0.00027 2.10033 45 C 3 dz2 Ryd( 3d) 0.00056 2.06014 46 H 4 s Val( 1s) 0.38060 0.08667 47 H 4 s Ryd( 2s) 0.00039 0.61577 48 H 5 s Val( 1s) 0.38060 0.08667 49 H 5 s Ryd( 2s) 0.00039 0.61577 50 C 6 s Cor( 1s) 1.00000 -10.19488 51 C 6 s Val( 2s) 0.55268 -0.19769 52 C 6 s Ryd( 3s) 0.00020 1.27639 53 C 6 s Ryd( 4s) 0.00001 4.19468 54 C 6 px Val( 2p) 0.61813 -0.09943 55 C 6 px Ryd( 3p) 0.00075 0.65732 56 C 6 py Val( 2p) 0.60905 -0.09424 57 C 6 py Ryd( 3p) 0.00123 0.64005 58 C 6 pz Val( 2p) 0.56500 -0.08184 59 C 6 pz Ryd( 3p) 0.00082 0.58816 60 C 6 dxy Ryd( 3d) 0.00036 1.98109 61 C 6 dxz Ryd( 3d) 0.00015 1.87657 62 C 6 dyz Ryd( 3d) 0.00052 2.11225 63 C 6 dx2y2 Ryd( 3d) 0.00065 2.08150 64 C 6 dz2 Ryd( 3d) 0.00054 2.11578 65 H 7 s Val( 1s) 0.37616 0.08170 66 H 7 s Ryd( 2s) 0.00063 0.65663 67 H 8 s Val( 1s) 0.37308 0.09935 68 H 8 s Ryd( 2s) 0.00047 0.66125 69 H 9 s Val( 1s) 0.37273 0.10077 70 H 9 s Ryd( 2s) 0.00049 0.66101 71 Br 10 s Cor( 1s) 1.00000 -475.30660 72 Br 10 s Cor( 2s) 1.00000 -50.37278 73 Br 10 s Cor( 3s) 0.99994 -27.54570 74 Br 10 s Val( 4s) 0.97692 -0.70757 75 Br 10 s Ryd( 5s) 0.00030 0.48869 76 Br 10 s Ryd( 6s) 0.00002 2.91468 77 Br 10 s Ryd( 8s) 0.00000 51.39414 78 Br 10 s Ryd( 7s) 0.00000 29.32751 79 Br 10 px Cor( 3p) 1.00000 -23.15501 80 Br 10 px Cor( 2p) 0.99999 -39.69615 81 Br 10 px Val( 4p) 0.79856 -0.24357 82 Br 10 px Ryd( 5p) 0.00089 0.65960 83 Br 10 py Cor( 3p) 1.00000 -23.14540 84 Br 10 py Cor( 2p) 1.00000 -39.69143 85 Br 10 py Val( 4p) 0.98892 -0.25939 86 Br 10 py Ryd( 5p) 0.00009 0.59041 87 Br 10 pz Cor( 3p) 1.00000 -23.14450 88 Br 10 pz Cor( 2p) 1.00000 -39.69094 89 Br 10 pz Val( 4p) 0.99408 -0.25822 90 Br 10 pz Ryd( 5p) 0.00011 0.59194 91 Br 10 dxy Cor( 3d) 1.00000 -2.61024 92 Br 10 dxy Ryd( 4d) 0.00055 0.66982 93 Br 10 dxz Cor( 3d) 1.00000 -2.60947 94 Br 10 dxz Ryd( 4d) 0.00030 0.68876 95 Br 10 dyz Cor( 3d) 1.00000 -2.60095 96 Br 10 dyz Ryd( 4d) 0.00003 0.54399 97 Br 10 dx2y2 Cor( 3d) 1.00000 -2.61027 98 Br 10 dx2y2 Ryd( 4d) 0.00076 0.83748 99 Br 10 dz2 Cor( 3d) 1.00000 -2.60353 100 Br 10 dz2 Ryd( 4d) 0.00034 0.64367 101 H 11 s Val( 1s) 0.37616 0.08170 102 H 11 s Ryd( 2s) 0.00063 0.65663 103 H 12 s Val( 1s) 0.37273 0.10077 104 H 12 s Ryd( 2s) 0.00049 0.66101 105 H 13 s Val( 1s) 0.37308 0.09935 106 H 13 s Ryd( 2s) 0.00047 0.66125 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.35009 1.00000 2.34486 0.00523 3.35009 C 2 0.01132 1.00000 1.97698 0.01170 2.98868 C 3 -0.54029 1.00000 2.53266 0.00763 3.54029 H 4 0.11902 0.00000 0.38060 0.00039 0.38098 H 5 0.11902 0.00000 0.38060 0.00039 0.38098 C 6 -0.35009 1.00000 2.34486 0.00523 3.35009 H 7 0.12321 0.00000 0.37616 0.00063 0.37679 H 8 0.12645 0.00000 0.37308 0.00047 0.37355 H 9 0.12679 0.00000 0.37273 0.00049 0.37321 Br 10 -0.26178 13.99992 3.75848 0.00338 17.76178 H 11 0.12321 0.00000 0.37616 0.00063 0.37679 H 12 0.12679 0.00000 0.37273 0.00049 0.37321 H 13 0.12645 0.00000 0.37308 0.00047 0.37355 ==================================================================== * Total * -0.50000 17.99991 15.96297 0.03713 34.00000 Natural Population --------------------------------------------------------- Core 17.99991 ( 99.9995% of 18) Valence 15.96297 ( 99.7685% of 16) Natural Minimal Basis 33.96287 ( 99.8908% of 34) Natural Rydberg Basis 0.03713 ( 0.1092% of 34) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.55)2p( 1.79) C 2 [core]2s( 0.49)2p( 1.49)3p( 0.01) C 3 [core]2s( 0.56)2p( 1.97)3p( 0.01) H 4 1s( 0.38) H 5 1s( 0.38) C 6 [core]2s( 0.55)2p( 1.79) H 7 1s( 0.38) H 8 1s( 0.37) H 9 1s( 0.37) Br 10 [core]4s( 0.98)4p( 2.78) H 11 1s( 0.38) H 12 1s( 0.37) H 13 1s( 0.37) 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 33.64043 0.35957 18 12 0 4 1 2 2 2 0.82 33.71603 0.28397 18 12 0 4 0 1 3 2 0.76 33.49870 0.50130 18 11 0 5 0 1 4 2 0.82 33.71603 0.28397 18 12 0 4 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 17.99991 ( 99.999% of 18) Valence Lewis 15.71613 ( 98.226% of 16) ================== ============================= Total Lewis 33.71603 ( 99.165% of 34) ----------------------------------------------------- Valence non-Lewis 0.25938 ( 0.763% of 34) Rydberg non-Lewis 0.02458 ( 0.072% of 34) ================== ============================= Total non-Lewis 0.28397 ( 0.835% 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 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.00000) CR ( 1)Br 10 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 10 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. (0.99994) CR ( 3)Br 10 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 10 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 10 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 10 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 10 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 10 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 10 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 10 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 10 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 10 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 10 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 10 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. (0.82048) LP ( 1) C 3 s( 0.89%)p99.99( 99.09%)d 0.02( 0.02%) 0.0000 0.0934 0.0134 0.0001 -0.9806 0.0410 -0.1658 0.0106 0.0000 0.0000 0.0120 0.0000 0.0000 -0.0031 -0.0011 20. (0.99890) LP ( 1)Br 10 s( 88.51%)p 0.13( 11.48%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.9408 0.0011 0.0000 -0.0001 0.0002 0.0000 0.0000 -0.3279 -0.0011 0.0000 0.0000 0.0855 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0042 0.0000 0.0042 21. (0.99708) LP ( 2)Br 10 s( 2.00%)p49.03( 98.00%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.1414 0.0000 -0.0004 0.0001 0.0000 0.0000 0.0000 0.1507 -0.0022 0.0000 0.0000 -0.9784 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 0.0000 -0.0017 22. (0.99421) LP ( 3)Br 10 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 -0.0045 0.0000 0.0000 0.0000 -0.0106 0.0000 0.0006 0.0000 0.0000 0.0000 0.0000 23. (0.99218) BD ( 1) C 1- C 2 ( 48.21%) 0.6944* C 1 s( 28.51%)p 2.51( 71.42%)d 0.00( 0.07%) 0.0000 0.5339 -0.0086 -0.0038 0.1897 0.0082 0.4236 0.0042 -0.7062 -0.0043 0.0047 -0.0076 -0.0194 -0.0046 0.0149 ( 51.79%) 0.7196* C 2 s( 30.86%)p 2.24( 69.08%)d 0.00( 0.06%) 0.0000 0.5555 -0.0055 -0.0002 -0.1345 -0.0016 -0.4159 -0.0071 0.7068 0.0094 0.0045 -0.0080 -0.0148 -0.0081 0.0149 24. (0.98573) BD ( 1) C 1- H 11 ( 62.20%) 0.7887* C 1 s( 23.25%)p 3.30( 76.66%)d 0.00( 0.09%) 0.0000 0.4822 0.0036 0.0013 -0.8649 0.0013 -0.1215 -0.0076 0.0587 0.0171 0.0053 0.0002 -0.0010 0.0259 -0.0144 ( 37.80%) 0.6148* H 11 s(100.00%) 1.0000 0.0032 25. (0.99426) BD ( 1) C 1- H 12 ( 62.71%) 0.7919* C 1 s( 24.07%)p 3.15( 75.85%)d 0.00( 0.09%) 0.0000 0.4906 0.0014 0.0010 0.3836 -0.0050 -0.7816 0.0019 0.0044 0.0176 -0.0201 -0.0018 0.0021 -0.0154 -0.0144 ( 37.29%) 0.6106* H 12 s(100.00%) 1.0000 0.0010 26. (0.99424) BD ( 1) C 1- H 13 ( 62.64%) 0.7914* C 1 s( 24.14%)p 3.14( 75.77%)d 0.00( 0.08%) 0.0000 0.4914 0.0011 0.0009 0.2599 -0.0037 0.4398 -0.0174 0.7046 0.0060 0.0090 0.0114 0.0215 -0.0056 0.0120 ( 37.36%) 0.6113* H 13 s(100.00%) 1.0000 0.0007 27. (0.99462) BD ( 1) C 2- C 3 ( 51.86%) 0.7201* C 2 s( 32.35%)p 2.09( 67.59%)d 0.00( 0.06%) 0.0000 0.5685 -0.0155 0.0002 -0.1507 -0.0059 0.8077 0.0260 0.0000 0.0000 -0.0080 0.0000 0.0000 -0.0215 -0.0110 ( 48.14%) 0.6938* C 3 s( 37.34%)p 1.68( 62.58%)d 0.00( 0.08%) 0.0000 0.6110 -0.0070 -0.0046 0.1880 0.0075 -0.7681 -0.0209 0.0000 0.0000 -0.0118 0.0000 0.0000 -0.0196 -0.0173 28. (0.99218) BD ( 1) C 2- C 6 ( 51.79%) 0.7196* C 2 s( 30.86%)p 2.24( 69.08%)d 0.00( 0.06%) 0.0000 0.5555 -0.0055 -0.0002 -0.1345 -0.0016 -0.4159 -0.0071 -0.7068 -0.0094 0.0045 0.0080 0.0148 -0.0081 0.0149 ( 48.21%) 0.6944* C 6 s( 28.51%)p 2.51( 71.42%)d 0.00( 0.07%) 0.0000 0.5339 -0.0086 -0.0038 0.1897 0.0082 0.4236 0.0042 0.7062 0.0043 0.0047 0.0076 0.0194 -0.0046 0.0149 29. (0.98861) BD ( 1) C 2-Br 10 ( 27.89%) 0.5281* C 2 s( 6.28%)p14.90( 93.60%)d 0.02( 0.12%) 0.0000 -0.2427 -0.0626 -0.0014 -0.9648 0.0708 -0.0103 -0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0293 0.0173 ( 72.11%) 0.8492*Br 10 s( 9.49%)p 9.53( 90.39%)d 0.01( 0.12%) 0.0000 0.0000 0.0000 0.3076 -0.0156 -0.0010 0.0008 0.0000 0.0000 0.0000 0.9318 0.0205 0.0000 0.0000 0.1879 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0297 0.0000 0.0160 30. (0.99470) BD ( 1) C 3- H 4 ( 61.90%) 0.7868* C 3 s( 30.87%)p 2.24( 69.05%)d 0.00( 0.08%) 0.0000 0.5556 0.0053 0.0019 -0.0206 -0.0055 0.4358 0.0243 0.7067 -0.0070 0.0002 0.0002 0.0222 -0.0029 0.0178 ( 38.10%) 0.6172* H 4 s(100.00%) 1.0000 0.0050 31. (0.99470) BD ( 1) C 3- H 5 ( 61.90%) 0.7868* C 3 s( 30.87%)p 2.24( 69.05%)d 0.00( 0.08%) 0.0000 0.5556 0.0053 0.0019 -0.0206 -0.0055 0.4358 0.0243 -0.7067 0.0070 0.0002 -0.0002 -0.0222 -0.0029 0.0178 ( 38.10%) 0.6172* H 5 s(100.00%) 1.0000 0.0050 32. (0.98573) BD ( 1) C 6- H 7 ( 62.20%) 0.7887* C 6 s( 23.25%)p 3.30( 76.66%)d 0.00( 0.09%) 0.0000 0.4822 0.0036 0.0013 -0.8649 0.0013 -0.1215 -0.0076 -0.0587 -0.0171 0.0053 -0.0002 0.0010 0.0259 -0.0144 ( 37.80%) 0.6148* H 7 s(100.00%) 1.0000 0.0032 33. (0.99424) BD ( 1) C 6- H 8 ( 62.64%) 0.7914* C 6 s( 24.14%)p 3.14( 75.77%)d 0.00( 0.08%) 0.0000 0.4914 0.0011 0.0009 0.2599 -0.0037 0.4398 -0.0174 -0.7046 -0.0060 0.0090 -0.0114 -0.0215 -0.0056 0.0120 ( 37.36%) 0.6113* H 8 s(100.00%) 1.0000 0.0007 34. (0.99426) BD ( 1) C 6- H 9 ( 62.71%) 0.7919* C 6 s( 24.07%)p 3.15( 75.85%)d 0.00( 0.09%) 0.0000 0.4906 0.0014 0.0010 0.3836 -0.0050 -0.7816 0.0019 -0.0044 -0.0176 -0.0201 0.0018 -0.0021 -0.0154 -0.0144 ( 37.29%) 0.6106* H 9 s(100.00%) 1.0000 0.0010 ---------------- non-Lewis ---------------------------------------------------- 35. (0.01047) BD*( 1) C 1- C 2 ( 51.79%) 0.7196* C 1 s( 28.51%)p 2.51( 71.42%)d 0.00( 0.07%) 0.0000 -0.5339 0.0086 0.0038 -0.1897 -0.0082 -0.4236 -0.0042 0.7062 0.0043 -0.0047 0.0076 0.0194 0.0046 -0.0149 ( 48.21%) -0.6944* C 2 s( 30.86%)p 2.24( 69.08%)d 0.00( 0.06%) 0.0000 -0.5555 0.0055 0.0002 0.1345 0.0016 0.4159 0.0071 -0.7068 -0.0094 -0.0045 0.0080 0.0148 0.0081 -0.0149 36. (0.00573) BD*( 1) C 1- H 11 ( 37.80%) 0.6148* C 1 s( 23.25%)p 3.30( 76.66%)d 0.00( 0.09%) 0.0000 -0.4822 -0.0036 -0.0013 0.8649 -0.0013 0.1215 0.0076 -0.0587 -0.0171 -0.0053 -0.0002 0.0010 -0.0259 0.0144 ( 62.20%) -0.7887* H 11 s(100.00%) -1.0000 -0.0032 37. (0.00320) BD*( 1) C 1- H 12 ( 37.29%) 0.6106* C 1 s( 24.07%)p 3.15( 75.85%)d 0.00( 0.09%) 0.0000 -0.4906 -0.0014 -0.0010 -0.3836 0.0050 0.7816 -0.0019 -0.0044 -0.0176 0.0201 0.0018 -0.0021 0.0154 0.0144 ( 62.71%) -0.7919* H 12 s(100.00%) -1.0000 -0.0010 38. (0.00254) BD*( 1) C 1- H 13 ( 37.36%) 0.6113* C 1 s( 24.14%)p 3.14( 75.77%)d 0.00( 0.08%) 0.0000 -0.4914 -0.0011 -0.0009 -0.2599 0.0037 -0.4398 0.0174 -0.7046 -0.0060 -0.0090 -0.0114 -0.0215 0.0056 -0.0120 ( 62.64%) -0.7914* H 13 s(100.00%) -1.0000 -0.0007 39. (0.00783) BD*( 1) C 2- C 3 ( 48.14%) 0.6938* C 2 s( 32.35%)p 2.09( 67.59%)d 0.00( 0.06%) 0.0000 -0.5685 0.0155 -0.0002 0.1507 0.0059 -0.8077 -0.0260 0.0000 0.0000 0.0080 0.0000 0.0000 0.0215 0.0110 ( 51.86%) -0.7201* C 3 s( 37.34%)p 1.68( 62.58%)d 0.00( 0.08%) 0.0000 -0.6110 0.0070 0.0046 -0.1880 -0.0075 0.7681 0.0209 0.0000 0.0000 0.0118 0.0000 0.0000 0.0196 0.0173 40. (0.01047) BD*( 1) C 2- C 6 ( 48.21%) 0.6944* C 2 s( 30.86%)p 2.24( 69.08%)d 0.00( 0.06%) 0.0000 0.5555 -0.0055 -0.0002 -0.1345 -0.0016 -0.4159 -0.0071 -0.7068 -0.0094 0.0045 0.0080 0.0148 -0.0081 0.0149 ( 51.79%) -0.7196* C 6 s( 28.51%)p 2.51( 71.42%)d 0.00( 0.07%) 0.0000 0.5339 -0.0086 -0.0038 0.1897 0.0082 0.4236 0.0042 0.7062 0.0043 0.0047 0.0076 0.0194 -0.0046 0.0149 41. (0.20230) BD*( 1) C 2-Br 10 ( 72.11%) 0.8492* C 2 s( 6.28%)p14.90( 93.60%)d 0.02( 0.12%) 0.0000 0.2427 0.0626 0.0014 0.9648 -0.0708 0.0103 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0293 -0.0173 ( 27.89%) -0.5281*Br 10 s( 9.49%)p 9.53( 90.39%)d 0.01( 0.12%) 0.0000 0.0000 0.0000 -0.3076 0.0156 0.0010 -0.0008 0.0000 0.0000 0.0000 -0.9318 -0.0205 0.0000 0.0000 -0.1879 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0297 0.0000 -0.0160 42. (0.00268) BD*( 1) C 3- H 4 ( 38.10%) 0.6172* C 3 s( 30.87%)p 2.24( 69.05%)d 0.00( 0.08%) 0.0000 -0.5556 -0.0053 -0.0019 0.0206 0.0055 -0.4358 -0.0243 -0.7067 0.0070 -0.0002 -0.0002 -0.0222 0.0029 -0.0178 ( 61.90%) -0.7868* H 4 s(100.00%) -1.0000 -0.0050 43. (0.00268) BD*( 1) C 3- H 5 ( 38.10%) 0.6172* C 3 s( 30.87%)p 2.24( 69.05%)d 0.00( 0.08%) 0.0000 -0.5556 -0.0053 -0.0019 0.0206 0.0055 -0.4358 -0.0243 0.7067 -0.0070 -0.0002 0.0002 0.0222 0.0029 -0.0178 ( 61.90%) -0.7868* H 5 s(100.00%) -1.0000 -0.0050 44. (0.00573) BD*( 1) C 6- H 7 ( 37.80%) 0.6148* C 6 s( 23.25%)p 3.30( 76.66%)d 0.00( 0.09%) 0.0000 -0.4822 -0.0036 -0.0013 0.8649 -0.0013 0.1215 0.0076 0.0587 0.0171 -0.0053 0.0002 -0.0010 -0.0259 0.0144 ( 62.20%) -0.7887* H 7 s(100.00%) -1.0000 -0.0032 45. (0.00254) BD*( 1) C 6- H 8 ( 37.36%) 0.6113* C 6 s( 24.14%)p 3.14( 75.77%)d 0.00( 0.08%) 0.0000 -0.4914 -0.0011 -0.0009 -0.2599 0.0037 -0.4398 0.0174 0.7046 0.0060 -0.0090 0.0114 0.0215 0.0056 -0.0120 ( 62.64%) -0.7914* H 8 s(100.00%) -1.0000 -0.0007 46. (0.00320) BD*( 1) C 6- H 9 ( 37.29%) 0.6106* C 6 s( 24.07%)p 3.15( 75.85%)d 0.00( 0.09%) 0.0000 -0.4906 -0.0014 -0.0010 -0.3836 0.0050 0.7816 -0.0019 0.0044 0.0176 0.0201 -0.0018 0.0021 0.0154 0.0144 ( 62.71%) -0.7919* H 9 s(100.00%) -1.0000 -0.0010 47. (0.00138) RY ( 1) C 1 s( 0.00%)p 1.00( 93.89%)d 0.07( 6.11%) 0.0000 -0.0009 0.0031 0.0005 0.0005 0.0371 0.0175 0.8374 0.0128 0.4855 -0.0016 -0.0207 -0.1287 -0.0972 -0.1862 48. (0.00082) RY ( 2) C 1 s( 3.37%)p27.19( 91.56%)d 1.51( 5.08%) 0.0000 -0.0062 0.1824 -0.0188 0.0102 0.9058 -0.0045 -0.1747 0.0029 0.2538 0.1227 -0.1432 -0.0005 0.1229 0.0105 49. (0.00018) RY ( 3) C 1 s( 69.27%)p 0.24( 16.38%)d 0.21( 14.35%) 0.0000 -0.0052 0.8259 -0.1031 -0.0047 -0.2216 0.0073 -0.1759 -0.0074 0.2892 -0.1279 0.0911 -0.1815 -0.2370 0.1725 50. (0.00011) RY ( 4) C 1 s( 0.18%)p99.99( 44.17%)d99.99( 55.66%) 0.0000 -0.0110 -0.0255 0.0316 0.0279 -0.3165 0.0127 -0.3074 -0.0109 0.4960 0.1450 -0.2093 0.0017 0.5591 -0.4232 51. (0.00005) RY ( 5) C 1 s( 9.52%)p 1.67( 15.93%)d 7.83( 74.55%) 52. (0.00002) RY ( 6) C 1 s( 16.69%)p 1.75( 29.14%)d 3.25( 54.18%) 53. (0.00001) RY ( 7) C 1 s( 8.24%)p 0.32( 2.63%)d10.81( 89.13%) 54. (0.00000) RY ( 8) C 1 s( 4.14%)p 0.13( 0.53%)d23.04( 95.33%) 55. (0.00000) RY ( 9) C 1 s( 40.80%)p 0.03( 1.26%)d 1.42( 57.94%) 56. (0.00000) RY (10) C 1 s( 47.82%)p 0.10( 4.83%)d 0.99( 47.35%) 57. (0.00337) RY ( 1) C 2 s( 21.06%)p 2.38( 50.11%)d 1.37( 28.83%) 0.0000 -0.0091 0.4587 0.0114 -0.0916 -0.6277 -0.0096 0.3139 0.0000 0.0000 -0.2288 0.0000 0.0000 0.4453 -0.1941 58. (0.00246) RY ( 2) C 2 s( 0.00%)p 1.00( 97.65%)d 0.02( 2.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0119 0.9881 0.0000 -0.1037 0.1128 0.0000 0.0000 59. (0.00235) RY ( 3) C 2 s( 7.46%)p12.00( 89.57%)d 0.40( 2.96%) 0.0000 0.0056 0.2731 0.0010 -0.0340 -0.1704 0.0266 -0.9300 0.0000 0.0000 0.0744 0.0000 0.0000 0.1267 -0.0898 60. (0.00083) RY ( 4) C 2 s( 7.70%)p 5.50( 42.34%)d 6.49( 49.96%) 0.0000 0.0200 0.2720 0.0512 0.0143 0.6492 0.0029 -0.0408 0.0000 0.0000 -0.6169 0.0000 0.0000 0.3449 -0.0093 61. (0.00025) RY ( 5) C 2 s( 0.10%)p 5.50( 0.53%)d99.99( 99.38%) 0.0000 0.0020 -0.0183 0.0248 0.0003 0.0671 -0.0249 0.0114 0.0000 0.0000 -0.1240 0.0000 0.0000 -0.3609 -0.9210 62. (0.00021) RY ( 6) C 2 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0240 -0.0303 0.0000 0.5874 0.8084 0.0000 0.0000 63. (0.00016) RY ( 7) C 2 s( 0.00%)p 1.00( 2.26%)d43.34( 97.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0050 0.1501 0.0000 0.8026 -0.5773 0.0000 0.0000 64. (0.00013) RY ( 8) C 2 s( 6.55%)p 1.51( 9.88%)d12.76( 83.57%) 0.0000 0.0155 -0.0241 0.2543 -0.0039 0.2989 0.0049 0.0970 0.0000 0.0000 0.6473 0.0000 0.0000 0.5797 -0.2841 65. (0.00001) RY ( 9) C 2 s( 93.17%)p 0.01( 1.14%)d 0.06( 5.69%) 66. (0.00000) RY (10) C 2 s( 63.61%)p 0.11( 7.03%)d 0.46( 29.36%) 67. (0.00159) RY ( 1) C 3 s( 0.01%)p99.99( 97.18%)d99.99( 2.81%) 0.0000 -0.0042 0.0107 -0.0016 0.0388 0.9610 0.0095 0.2160 0.0000 0.0000 -0.1219 0.0000 0.0000 0.1078 -0.0396 68. (0.00148) RY ( 2) C 3 s( 0.00%)p 1.00( 90.71%)d 0.10( 9.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0190 0.9522 0.0000 0.0166 -0.3043 0.0000 0.0000 69. (0.00020) RY ( 3) C 3 s( 88.47%)p 0.07( 6.14%)d 0.06( 5.39%) 0.0000 -0.0059 0.9277 -0.1550 0.0125 -0.0744 -0.0087 0.2359 0.0000 0.0000 -0.0806 0.0000 0.0000 -0.0741 -0.2048 70. (0.00005) RY ( 4) C 3 s( 6.98%)p12.34( 86.17%)d 0.98( 6.85%) 71. (0.00004) RY ( 5) C 3 s( 4.62%)p 1.02( 4.72%)d19.63( 90.67%) 72. (0.00001) RY ( 6) C 3 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 73. (0.00000) RY ( 7) C 3 s( 0.00%)p 1.00( 9.38%)d 9.66( 90.62%) 74. (0.00001) RY ( 8) C 3 s( 2.67%)p 0.49( 1.32%)d35.98( 96.02%) 75. (0.00000) RY ( 9) C 3 s( 4.67%)p 0.29( 1.37%)d20.12( 93.96%) 76. (0.00000) RY (10) C 3 s( 92.61%)p 0.04( 3.25%)d 0.04( 4.14%) 77. (0.00038) RY ( 1) H 4 s(100.00%) -0.0050 1.0000 78. (0.00038) RY ( 1) H 5 s(100.00%) -0.0050 1.0000 79. (0.00138) RY ( 1) C 6 s( 0.00%)p 1.00( 93.89%)d 0.07( 6.11%) 0.0000 -0.0009 0.0031 0.0005 0.0005 0.0371 0.0175 0.8374 -0.0128 -0.4855 -0.0016 0.0207 0.1287 -0.0972 -0.1862 80. (0.00082) RY ( 2) C 6 s( 3.37%)p27.19( 91.56%)d 1.51( 5.08%) 0.0000 -0.0062 0.1824 -0.0188 0.0102 0.9058 -0.0045 -0.1747 -0.0029 -0.2538 0.1227 0.1432 0.0005 0.1229 0.0105 81. (0.00018) RY ( 3) C 6 s( 69.27%)p 0.24( 16.38%)d 0.21( 14.35%) 0.0000 -0.0052 0.8259 -0.1031 -0.0047 -0.2216 0.0073 -0.1759 0.0074 -0.2892 -0.1279 -0.0911 0.1815 -0.2370 0.1725 82. (0.00011) RY ( 4) C 6 s( 0.18%)p99.99( 44.17%)d99.99( 55.66%) 0.0000 -0.0110 -0.0255 0.0316 0.0279 -0.3165 0.0127 -0.3074 0.0109 -0.4960 0.1450 0.2093 -0.0017 0.5591 -0.4232 83. (0.00005) RY ( 5) C 6 s( 9.52%)p 1.67( 15.93%)d 7.83( 74.55%) 84. (0.00002) RY ( 6) C 6 s( 16.69%)p 1.75( 29.14%)d 3.25( 54.18%) 85. (0.00001) RY ( 7) C 6 s( 8.24%)p 0.32( 2.63%)d10.81( 89.13%) 86. (0.00000) RY ( 8) C 6 s( 4.14%)p 0.13( 0.53%)d23.04( 95.33%) 87. (0.00000) RY ( 9) C 6 s( 40.80%)p 0.03( 1.26%)d 1.42( 57.94%) 88. (0.00000) RY (10) C 6 s( 47.82%)p 0.10( 4.83%)d 0.99( 47.35%) 89. (0.00063) RY ( 1) H 7 s(100.00%) -0.0032 1.0000 90. (0.00047) RY ( 1) H 8 s(100.00%) -0.0007 1.0000 91. (0.00049) RY ( 1) H 9 s(100.00%) -0.0010 1.0000 92. (0.00165) RY ( 1)Br 10 s( 10.94%)p 4.55( 49.80%)d 3.59( 39.27%) 0.0000 0.0000 0.0000 0.0138 0.3242 -0.0619 0.0156 -0.0006 0.0000 0.0000 0.0302 -0.6992 0.0000 0.0000 0.0062 0.0904 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3435 0.0000 0.0000 0.0000 0.0000 0.0000 0.3898 0.0000 -0.3504 93. (0.00030) RY ( 2)Br 10 s( 5.40%)p 5.77( 31.18%)d11.75( 63.42%) 0.0000 0.0000 0.0000 0.0010 0.2315 -0.0015 0.0199 -0.0004 0.0000 0.0000 0.0180 -0.3094 0.0000 0.0000 0.0075 -0.4644 0.0000 0.0000 0.0000 0.0000 0.0000 0.7846 0.0000 0.0000 0.0000 0.0000 0.0000 0.1151 0.0000 0.0735 94. (0.00028) RY ( 3)Br 10 s( 0.00%)p 1.00( 31.11%)d 2.21( 68.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0060 -0.5577 0.0000 0.0000 0.0000 0.8128 0.0000 0.1683 0.0000 0.0000 0.0000 0.0000 95. (0.00003) RY ( 4)Br 10 s( 25.42%)p 0.36( 9.17%)d 2.57( 65.41%) 96. (0.00002) RY ( 5)Br 10 s( 1.18%)p14.16( 16.77%)d69.29( 82.05%) 97. (0.00002) RY ( 6)Br 10 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 98. (0.00001) RY ( 7)Br 10 s( 56.49%)p 0.39( 21.78%)d 0.38( 21.73%) 99. (0.00001) RY ( 8)Br 10 s( 88.24%)p 0.09( 8.07%)d 0.04( 3.68%) 100. (0.00000) RY ( 9)Br 10 s( 13.25%)p 4.73( 62.70%)d 1.81( 24.05%) 101. (0.00000) RY (10)Br 10 s( 99.93%)p 0.00( 0.04%)d 0.00( 0.03%) 102. (0.00000) RY (11)Br 10 s( 99.15%)p 0.01( 0.63%)d 0.00( 0.22%) 103. (0.00000) RY (12)Br 10 s( 0.00%)p 1.00( 68.73%)d 0.45( 31.27%) 104. (0.00063) RY ( 1) H 11 s(100.00%) -0.0032 1.0000 105. (0.00049) RY ( 1) H 12 s(100.00%) -0.0010 1.0000 106. (0.00047) RY ( 1) H 13 s(100.00%) -0.0007 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 19. LP ( 1) C 3 -- -- 90.0 190.3 -- -- -- -- 21. LP ( 2)Br 10 -- -- 90.0 99.6 -- -- -- -- 22. LP ( 3)Br 10 -- -- 179.3 172.1 -- -- -- -- 23. BD ( 1) C 1- C 2 147.4 68.3 146.6 65.3 1.8 31.5 251.3 1.9 27. BD ( 1) C 2- C 3 90.0 102.2 90.0 100.5 1.7 90.0 284.1 1.8 28. BD ( 1) C 2- C 6 147.4 248.3 148.5 251.3 1.9 33.4 65.3 1.8 29. BD ( 1) C 2-Br 10 90.0 2.4 90.0 1.0 1.4 90.0 191.5 9.1 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 10:- C 2-: C 3 55.4/44.6 2.0114 29 19 35 36 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 3 35. BD*( 1) C 1- C 2 0.58 0.59 0.023 19. LP ( 1) C 3 40. BD*( 1) C 2- C 6 0.58 0.59 0.023 19. LP ( 1) C 3 41. BD*( 1) C 2-Br 10 37.52 0.18 0.103 19. LP ( 1) C 3 57. RY ( 1) C 2 0.81 1.39 0.042 19. LP ( 1) C 3 60. RY ( 4) C 2 0.35 1.55 0.030 19. LP ( 1) C 3 67. RY ( 1) C 3 0.49 0.80 0.025 20. LP ( 1)Br 10 57. RY ( 1) C 2 0.28 1.85 0.028 21. LP ( 2)Br 10 39. BD*( 1) C 2- C 3 0.28 0.75 0.018 21. LP ( 2)Br 10 41. BD*( 1) C 2-Br 10 0.53 0.24 0.014 21. LP ( 2)Br 10 59. RY ( 3) C 2 0.31 1.05 0.023 22. LP ( 3)Br 10 35. BD*( 1) C 1- C 2 0.26 0.63 0.016 22. LP ( 3)Br 10 36. BD*( 1) C 1- H 11 0.36 0.69 0.020 22. LP ( 3)Br 10 40. BD*( 1) C 2- C 6 0.26 0.63 0.016 22. LP ( 3)Br 10 44. BD*( 1) C 6- H 7 0.36 0.69 0.020 22. LP ( 3)Br 10 58. RY ( 2) C 2 0.30 1.11 0.023 23. BD ( 1) C 1- C 2 37. BD*( 1) C 1- H 12 0.29 1.01 0.021 23. BD ( 1) C 1- C 2 38. BD*( 1) C 1- H 13 0.26 1.01 0.021 23. BD ( 1) C 1- C 2 39. BD*( 1) C 2- C 3 0.37 1.04 0.025 23. BD ( 1) C 1- C 2 43. BD*( 1) C 3- H 5 0.79 1.02 0.036 23. BD ( 1) C 1- C 2 45. BD*( 1) C 6- H 8 0.62 1.01 0.031 23. BD ( 1) C 1- C 2 68. RY ( 2) C 3 0.52 1.68 0.037 23. BD ( 1) C 1- C 2 79. RY ( 1) C 6 0.43 1.35 0.031 24. BD ( 1) C 1- H 11 41. BD*( 1) C 2-Br 10 4.03 0.45 0.053 25. BD ( 1) C 1- H 12 39. BD*( 1) C 2- C 3 1.53 0.96 0.048 25. BD ( 1) C 1- H 12 41. BD*( 1) C 2-Br 10 0.39 0.44 0.017 26. BD ( 1) C 1- H 13 40. BD*( 1) C 2- C 6 1.61 0.85 0.047 26. BD ( 1) C 1- H 13 59. RY ( 3) C 2 0.30 1.26 0.024 27. BD ( 1) C 2- C 3 35. BD*( 1) C 1- C 2 0.35 0.99 0.024 27. BD ( 1) C 2- C 3 37. BD*( 1) C 1- H 12 0.49 1.07 0.029 27. BD ( 1) C 2- C 3 40. BD*( 1) C 2- C 6 0.35 0.99 0.024 27. BD ( 1) C 2- C 3 46. BD*( 1) C 6- H 9 0.49 1.07 0.029 27. BD ( 1) C 2- C 3 47. RY ( 1) C 1 0.42 1.41 0.031 27. BD ( 1) C 2- C 3 79. RY ( 1) C 6 0.42 1.41 0.031 28. BD ( 1) C 2- C 6 38. BD*( 1) C 1- H 13 0.62 1.01 0.031 28. BD ( 1) C 2- C 6 39. BD*( 1) C 2- C 3 0.37 1.04 0.025 28. BD ( 1) C 2- C 6 42. BD*( 1) C 3- H 4 0.79 1.02 0.036 28. BD ( 1) C 2- C 6 45. BD*( 1) C 6- H 8 0.26 1.01 0.021 28. BD ( 1) C 2- C 6 46. BD*( 1) C 6- H 9 0.29 1.01 0.021 28. BD ( 1) C 2- C 6 47. RY ( 1) C 1 0.43 1.35 0.031 28. BD ( 1) C 2- C 6 68. RY ( 2) C 3 0.52 1.68 0.037 29. BD ( 1) C 2-Br 10 36. BD*( 1) C 1- H 11 1.45 0.83 0.044 29. BD ( 1) C 2-Br 10 41. BD*( 1) C 2-Br 10 1.44 0.37 0.029 29. BD ( 1) C 2-Br 10 44. BD*( 1) C 6- H 7 1.45 0.83 0.044 29. BD ( 1) C 2-Br 10 67. RY ( 1) C 3 0.62 0.98 0.031 30. BD ( 1) C 3- H 4 40. BD*( 1) C 2- C 6 1.78 0.89 0.050 30. BD ( 1) C 3- H 4 58. RY ( 2) C 2 0.43 1.37 0.031 30. BD ( 1) C 3- H 4 59. RY ( 3) C 2 0.38 1.29 0.028 31. BD ( 1) C 3- H 5 35. BD*( 1) C 1- C 2 1.78 0.89 0.050 31. BD ( 1) C 3- H 5 58. RY ( 2) C 2 0.43 1.37 0.031 31. BD ( 1) C 3- H 5 59. RY ( 3) C 2 0.38 1.29 0.028 32. BD ( 1) C 6- H 7 41. BD*( 1) C 2-Br 10 4.03 0.45 0.053 33. BD ( 1) C 6- H 8 35. BD*( 1) C 1- C 2 1.61 0.85 0.047 33. BD ( 1) C 6- H 8 59. RY ( 3) C 2 0.30 1.26 0.024 34. BD ( 1) C 6- H 9 39. BD*( 1) C 2- C 3 1.53 0.96 0.048 34. BD ( 1) C 6- H 9 41. BD*( 1) C 2-Br 10 0.39 0.44 0.017 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C4H8Br) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.00000 -10.19488 2. CR ( 1) C 2 1.00000 -10.26079 3. CR ( 1) C 3 1.00000 -10.21603 4. CR ( 1) C 6 1.00000 -10.19488 5. CR ( 1)Br 10 1.00000 -475.30660 6. CR ( 2)Br 10 1.00000 -50.37278 7. CR ( 3)Br 10 0.99994 -27.54570 8. CR ( 4)Br 10 1.00000 -23.15501 9. CR ( 5)Br 10 0.99999 -39.69615 10. CR ( 6)Br 10 1.00000 -23.14540 11. CR ( 7)Br 10 1.00000 -39.69143 12. CR ( 8)Br 10 1.00000 -23.14450 13. CR ( 9)Br 10 1.00000 -39.69094 14. CR (10)Br 10 1.00000 -2.61024 15. CR (11)Br 10 1.00000 -2.60947 16. CR (12)Br 10 1.00000 -2.60095 17. CR (13)Br 10 1.00000 -2.61027 18. CR (14)Br 10 1.00000 -2.60353 19. LP ( 1) C 3 0.82048 -0.20962 41(v),57(v),35(v),40(v) 67(g),60(v) 20. LP ( 1)Br 10 0.99890 -0.66910 57(v) 21. LP ( 2)Br 10 0.99708 -0.26963 41(g),59(v),39(v) 22. LP ( 3)Br 10 0.99421 -0.25815 36(r),44(r),58(v),35(v) 40(v) 23. BD ( 1) C 1- C 2 0.99218 -0.55711 43(v),45(v),68(v),79(v) 39(g),37(g),38(g) 24. BD ( 1) C 1- H 11 0.98573 -0.47757 41(v) 25. BD ( 1) C 1- H 12 0.99426 -0.47655 39(v),41(v) 26. BD ( 1) C 1- H 13 0.99424 -0.47758 40(v),59(v) 27. BD ( 1) C 2- C 3 0.99462 -0.61947 37(v),46(v),47(v),79(v) 35(g),40(g) 28. BD ( 1) C 2- C 6 0.99218 -0.55711 42(v),38(v),68(v),47(v) 39(g),46(g),45(g) 29. BD ( 1) C 2-Br 10 0.98861 -0.39718 36(v),44(v),41(g),67(v) 30. BD ( 1) C 3- H 4 0.99470 -0.51165 40(v),58(v),59(v) 31. BD ( 1) C 3- H 5 0.99470 -0.51165 35(v),58(v),59(v) 32. BD ( 1) C 6- H 7 0.98573 -0.47757 41(v) 33. BD ( 1) C 6- H 8 0.99424 -0.47758 35(v),59(v) 34. BD ( 1) C 6- H 9 0.99426 -0.47655 39(v),41(v) ------ non-Lewis ---------------------------------- 35. BD*( 1) C 1- C 2 0.01047 0.37540 36. BD*( 1) C 1- H 11 0.00573 0.43193 37. BD*( 1) C 1- H 12 0.00320 0.45189 38. BD*( 1) C 1- H 13 0.00254 0.45125 39. BD*( 1) C 2- C 3 0.00783 0.47888 40. BD*( 1) C 2- C 6 0.01047 0.37540 41. BD*( 1) C 2-Br 10 0.20230 -0.03187 42. BD*( 1) C 3- H 4 0.00268 0.46247 43. BD*( 1) C 3- H 5 0.00268 0.46247 44. BD*( 1) C 6- H 7 0.00573 0.43193 45. BD*( 1) C 6- H 8 0.00254 0.45125 46. BD*( 1) C 6- H 9 0.00320 0.45189 47. RY ( 1) C 1 0.00138 0.79306 48. RY ( 2) C 1 0.00082 0.78938 49. RY ( 3) C 1 0.00018 1.40862 50. RY ( 4) C 1 0.00011 1.39719 51. RY ( 5) C 1 0.00005 1.75397 52. RY ( 6) C 1 0.00002 1.78337 53. RY ( 7) C 1 0.00001 2.02948 54. RY ( 8) C 1 0.00000 2.12674 55. RY ( 9) C 1 0.00000 2.72707 56. RY (10) C 1 0.00000 2.69707 57. RY ( 1) C 2 0.00337 1.17600 58. RY ( 2) C 2 0.00246 0.85636 59. RY ( 3) C 2 0.00235 0.78274 60. RY ( 4) C 2 0.00083 1.33696 61. RY ( 5) C 2 0.00025 2.27501 62. RY ( 6) C 2 0.00021 2.25825 63. RY ( 7) C 2 0.00016 1.92368 64. RY ( 8) C 2 0.00013 2.11152 65. RY ( 9) C 2 0.00001 4.21816 66. RY (10) C 2 0.00000 1.55184 67. RY ( 1) C 3 0.00159 0.58592 68. RY ( 2) C 3 0.00148 1.11958 69. RY ( 3) C 3 0.00020 1.07804 70. RY ( 4) C 3 0.00005 0.74389 71. RY ( 5) C 3 0.00004 2.06792 72. RY ( 6) C 3 0.00001 1.66856 73. RY ( 7) C 3 0.00000 1.99072 74. RY ( 8) C 3 0.00001 1.95080 75. RY ( 9) C 3 0.00000 1.96511 76. RY (10) C 3 0.00000 3.83872 77. RY ( 1) H 4 0.00038 0.61288 78. RY ( 1) H 5 0.00038 0.61288 79. RY ( 1) C 6 0.00138 0.79306 80. RY ( 2) C 6 0.00082 0.78938 81. RY ( 3) C 6 0.00018 1.40862 82. RY ( 4) C 6 0.00011 1.39719 83. RY ( 5) C 6 0.00005 1.75397 84. RY ( 6) C 6 0.00002 1.78337 85. RY ( 7) C 6 0.00001 2.02948 86. RY ( 8) C 6 0.00000 2.12674 87. RY ( 9) C 6 0.00000 2.72707 88. RY (10) C 6 0.00000 2.69707 89. RY ( 1) H 7 0.00063 0.65478 90. RY ( 1) H 8 0.00047 0.66082 91. RY ( 1) H 9 0.00049 0.66039 92. RY ( 1)Br 10 0.00165 0.60014 93. RY ( 2)Br 10 0.00030 0.59228 94. RY ( 3)Br 10 0.00028 0.58035 95. RY ( 4)Br 10 0.00003 1.34934 96. RY ( 5)Br 10 0.00002 1.13526 97. RY ( 6)Br 10 0.00002 0.54491 98. RY ( 7)Br 10 0.00001 0.84069 99. RY ( 8)Br 10 0.00001 5.98560 100. RY ( 9)Br 10 0.00000 0.79680 101. RY (10)Br 10 0.00000 27.58286 102. RY (11)Br 10 0.00000 48.64055 103. RY (12)Br 10 0.00000 0.69937 104. RY ( 1) H 11 0.00063 0.65478 105. RY ( 1) H 12 0.00049 0.66039 106. RY ( 1) H 13 0.00047 0.66082 ------------------------------- Total Lewis 33.71603 ( 99.1648%) Valence non-Lewis 0.25938 ( 0.7629%) Rydberg non-Lewis 0.02458 ( 0.0723%) ------------------------------- 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) 4 initial TOPO matrices: NLS = 1; NBI = 3; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 2/2 0.05811303 2 4 0 26 0 0.716 0.508 2 12/30 0.05775199 11 28 0 0 0 0.024 0.010 QPNRT(12/30): D(0)=0.07326180; D(w)=0.05775199; dbmax=0.024; dbrms=0.010 Timing(sec): search=0.46; 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 1 0 0 0 1 0 0 0 3. C 0 1 1 1 1 0 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. C 0 1 0 0 0 0 1 1 1 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 0 8. H 0 0 0 0 0 1 0 0 0 0 0 0 0 9. H 0 0 0 0 0 1 0 0 0 0 0 0 0 10. Br 0 1 0 0 0 0 0 0 0 3 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 46.83 2 43.07 C 2- C 3, ( C 2-Br 10), ( C 3), Br 10 3 1.37 C 2- C 3, ( C 2- C 6), ( C 3- H 4), C 6 4 1.37 ( C 1- C 2), C 2- C 3, ( C 3- H 5), C 1 5 1.14 C 2- C 3, ( C 2- C 6), ( C 3- H 4), H 4 6 1.14 ( C 1- C 2), C 2- C 3, ( C 3- H 5), H 5 7 1.08 ( C 1- C 2), C 2- C 6, ( C 6- H 8), C 1 8 1.08 C 1- C 2, ( C 1- H 13), ( C 2- C 6), C 6 9 0.91 C 1- C 2, ( C 1- H 13), ( C 2- C 6), H 13 10 0.91 ( C 1- C 2), C 2- C 6, ( C 6- H 8), H 8 11 0.55 C 1- C 2, ( C 1- H 11), ( C 2-Br 10), H 11 12 0.55 C 2- C 6, ( C 2-Br 10), ( C 6- H 7), H 7 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 0.0122 0.4902 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.4633 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.4902 0.0000 0.7405 0.0000 0.0000 0.4902 0.0000 0.0000 0.0000 c 0.4633 --- 0.6154 0.0000 0.0000 0.4633 0.0000 0.0000 0.0000 i 0.0269 --- 0.1251 0.0000 0.0000 0.0269 0.0000 0.0000 0.0000 3. C t 0.0000 0.7405 0.2847 0.4874 0.4874 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.6154 --- 0.3714 0.3714 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.1251 --- 0.1161 0.1161 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.4874 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.3714 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.1161 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.4874 0.0000 0.0057 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.3714 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.1161 0.0000 --- 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.4902 0.0000 0.0000 0.0000 0.0122 0.4972 0.4901 0.5000 c 0.0000 0.4633 0.0000 0.0000 0.0000 --- 0.3759 0.3662 0.3728 i 0.0000 0.0269 0.0000 0.0000 0.0000 --- 0.1213 0.1239 0.1272 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.4972 0.0028 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.3759 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.1213 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.4901 0.0000 0.0045 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.3662 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.1239 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.3728 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.1272 0.0000 0.0000 --- 10. Br t 0.0000 0.2791 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.1558 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.1234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.4972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.3759 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1213 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.3728 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1272 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.4901 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.3662 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1239 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 0.4972 0.5000 0.4901 c 0.0000 0.3759 0.3728 0.3662 i 0.0000 0.1213 0.1272 0.1239 2. C t 0.2791 0.0000 0.0000 0.0000 c 0.1558 0.0000 0.0000 0.0000 i 0.1234 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. 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 7. 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 8. 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 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. Br t 1.7153 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 0.0028 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 0.0045 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 1.9775 1.5782 0.3993 3.9795 2. C 2.0000 1.6977 0.3023 4.0000 3. C 1.7153 1.3581 0.3572 4.0000 4. H 0.4874 0.3714 0.1161 0.9863 5. H 0.4874 0.3714 0.1161 0.9863 6. C 1.9775 1.5782 0.3993 3.9795 7. H 0.4972 0.3759 0.1213 1.0000 8. H 0.4901 0.3662 0.1239 0.9892 9. H 0.5000 0.3728 0.1272 1.0000 10. Br 0.2791 0.1558 0.1234 3.9889 11. H 0.4972 0.3759 0.1213 1.0000 12. H 0.5000 0.3728 0.1272 1.0000 13. H 0.4901 0.3662 0.1239 0.9892 $NRTSTRA STR ! Wgt=46.83%; rhoNL=0.28397; D(0)=0.07326 LONE 3 1 10 3 END BOND S 1 2 S 1 11 S 1 12 S 1 13 S 2 3 S 2 6 S 2 10 S 3 4 S 3 5 S 6 7 S 6 8 S 6 9 END END STR ! Wgt=43.07%; rhoNL=0.35957; D(0)=0.08242 LONE 10 4 END BOND S 1 2 S 1 11 S 1 12 S 1 13 D 2 3 S 2 6 S 3 4 S 3 5 S 6 7 S 6 8 S 6 9 END END STR ! Wgt=1.37%; rhoNL=1.14982; D(0)=0.14732 LONE 3 1 6 1 10 3 END BOND S 1 2 S 1 11 S 1 12 S 1 13 D 2 3 S 2 10 S 3 5 S 6 7 S 6 8 S 6 9 END END STR ! Wgt=1.37%; rhoNL=1.14982; D(0)=0.14732 LONE 1 1 3 1 10 3 END BOND S 1 11 S 1 12 S 1 13 D 2 3 S 2 6 S 2 10 S 3 4 S 6 7 S 6 8 S 6 9 END END STR ! Wgt=1.14%; rhoNL=1.25184; D(0)=0.15372 LONE 3 1 4 1 10 3 END BOND S 1 2 S 1 11 S 1 12 S 1 13 D 2 3 S 2 10 S 3 5 S 6 7 S 6 8 S 6 9 END END STR ! Wgt=1.14%; rhoNL=1.25184; D(0)=0.15372 LONE 3 1 5 1 10 3 END BOND S 1 11 S 1 12 S 1 13 D 2 3 S 2 6 S 2 10 S 3 4 S 6 7 S 6 8 S 6 9 END END STR ! Wgt=1.08%; rhoNL=1.14586; D(0)=0.14707 LONE 1 1 3 1 10 3 END BOND S 1 11 S 1 12 S 1 13 S 2 3 D 2 6 S 2 10 S 3 4 S 3 5 S 6 7 S 6 9 END END STR ! Wgt=1.08%; rhoNL=1.14586; D(0)=0.14707 LONE 3 1 6 1 10 3 END BOND D 1 2 S 1 11 S 1 12 S 2 3 S 2 10 S 3 4 S 3 5 S 6 7 S 6 8 S 6 9 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 -10.19473 2 C 1 s Val( 2s) 0.55115 -0.19713 3 C 1 s Ryd( 3s) 0.00019 1.27663 4 C 1 s Ryd( 4s) 0.00001 4.19491 5 C 1 px Val( 2p) 0.61671 -0.09898 6 C 1 px Ryd( 3p) 0.00090 0.65760 7 C 1 py Val( 2p) 0.60858 -0.09398 8 C 1 py Ryd( 3p) 0.00118 0.64022 9 C 1 pz Val( 2p) 0.56216 -0.08114 10 C 1 pz Ryd( 3p) 0.00085 0.58839 11 C 1 dxy Ryd( 3d) 0.00035 1.98138 12 C 1 dxz Ryd( 3d) 0.00014 1.87699 13 C 1 dyz Ryd( 3d) 0.00052 2.11252 14 C 1 dx2y2 Ryd( 3d) 0.00066 2.08172 15 C 1 dz2 Ryd( 3d) 0.00053 2.11613 16 C 2 s Cor( 1s) 1.00000 -10.26191 17 C 2 s Val( 2s) 0.49395 -0.19188 18 C 2 s Ryd( 3s) 0.00142 1.19685 19 C 2 s Ryd( 4s) 0.00002 4.40611 20 C 2 px Val( 2p) 0.46219 -0.14603 21 C 2 px Ryd( 3p) 0.00273 0.78706 22 C 2 py Val( 2p) 0.55299 -0.07960 23 C 2 py Ryd( 3p) 0.00291 0.72878 24 C 2 pz Val( 2p) 0.53693 -0.08237 25 C 2 pz Ryd( 3p) 0.00241 0.83707 26 C 2 dxy Ryd( 3d) 0.00035 1.97201 27 C 2 dxz Ryd( 3d) 0.00027 1.94787 28 C 2 dyz Ryd( 3d) 0.00042 2.25313 29 C 2 dx2y2 Ryd( 3d) 0.00048 2.17300 30 C 2 dz2 Ryd( 3d) 0.00053 2.19369 31 C 3 s Cor( 1s) 1.00000 -10.20485 32 C 3 s Val( 2s) 0.52514 -0.16280 33 C 3 s Ryd( 3s) 0.00023 0.93592 34 C 3 s Ryd( 4s) 0.00002 4.18817 35 C 3 px Val( 2p) 0.12105 -0.05841 36 C 3 px Ryd( 3p) 0.00083 0.60084 37 C 3 py Val( 2p) 0.52395 -0.03230 38 C 3 py Ryd( 3p) 0.00102 0.56060 39 C 3 pz Val( 2p) 0.59562 -0.05227 40 C 3 pz Ryd( 3p) 0.00138 0.93151 41 C 3 dxy Ryd( 3d) 0.00016 1.95771 42 C 3 dxz Ryd( 3d) 0.00001 1.72508 43 C 3 dyz Ryd( 3d) 0.00070 2.20017 44 C 3 dx2y2 Ryd( 3d) 0.00076 2.15619 45 C 3 dz2 Ryd( 3d) 0.00075 2.08605 46 H 4 s Val( 1s) 0.40232 0.08039 47 H 4 s Ryd( 2s) 0.00039 0.61349 48 H 5 s Val( 1s) 0.40232 0.08039 49 H 5 s Ryd( 2s) 0.00039 0.61349 50 C 6 s Cor( 1s) 1.00000 -10.19473 51 C 6 s Val( 2s) 0.55115 -0.19713 52 C 6 s Ryd( 3s) 0.00019 1.27663 53 C 6 s Ryd( 4s) 0.00001 4.19491 54 C 6 px Val( 2p) 0.61671 -0.09898 55 C 6 px Ryd( 3p) 0.00090 0.65760 56 C 6 py Val( 2p) 0.60858 -0.09398 57 C 6 py Ryd( 3p) 0.00118 0.64022 58 C 6 pz Val( 2p) 0.56216 -0.08114 59 C 6 pz Ryd( 3p) 0.00085 0.58839 60 C 6 dxy Ryd( 3d) 0.00035 1.98138 61 C 6 dxz Ryd( 3d) 0.00014 1.87699 62 C 6 dyz Ryd( 3d) 0.00052 2.11252 63 C 6 dx2y2 Ryd( 3d) 0.00066 2.08172 64 C 6 dz2 Ryd( 3d) 0.00053 2.11613 65 H 7 s Val( 1s) 0.37951 0.08064 66 H 7 s Ryd( 2s) 0.00065 0.65602 67 H 8 s Val( 1s) 0.37367 0.09912 68 H 8 s Ryd( 2s) 0.00049 0.66122 69 H 9 s Val( 1s) 0.37225 0.10105 70 H 9 s Ryd( 2s) 0.00054 0.66112 71 Br 10 s Cor( 1s) 1.00000 -475.30570 72 Br 10 s Cor( 2s) 1.00000 -50.37160 73 Br 10 s Cor( 3s) 0.99994 -27.54478 74 Br 10 s Val( 4s) 0.97382 -0.69278 75 Br 10 s Ryd( 5s) 0.00031 0.49083 76 Br 10 s Ryd( 6s) 0.00001 2.91905 77 Br 10 s Ryd( 8s) 0.00000 51.39746 78 Br 10 s Ryd( 7s) 0.00000 29.33022 79 Br 10 px Cor( 3p) 1.00000 -23.15229 80 Br 10 px Cor( 2p) 0.99999 -39.69351 81 Br 10 px Val( 4p) 0.49775 -0.20154 82 Br 10 px Ryd( 5p) 0.00058 0.66990 83 Br 10 py Cor( 3p) 1.00000 -23.14447 84 Br 10 py Cor( 2p) 1.00000 -39.69060 85 Br 10 py Val( 4p) 0.95471 -0.25008 86 Br 10 py Ryd( 5p) 0.00013 0.59389 87 Br 10 pz Cor( 3p) 1.00000 -23.14385 88 Br 10 pz Cor( 2p) 1.00000 -39.69041 89 Br 10 pz Val( 4p) 0.99391 -0.25296 90 Br 10 pz Ryd( 5p) 0.00015 0.59431 91 Br 10 dxy Cor( 3d) 1.00000 -2.60803 92 Br 10 dxy Ryd( 4d) 0.00038 0.68328 93 Br 10 dxz Cor( 3d) 1.00000 -2.60745 94 Br 10 dxz Ryd( 4d) 0.00026 0.70114 95 Br 10 dyz Cor( 3d) 1.00000 -2.60025 96 Br 10 dyz Ryd( 4d) 0.00003 0.54769 97 Br 10 dx2y2 Cor( 3d) 1.00000 -2.60807 98 Br 10 dx2y2 Ryd( 4d) 0.00094 0.85092 99 Br 10 dz2 Cor( 3d) 1.00000 -2.60247 100 Br 10 dz2 Ryd( 4d) 0.00041 0.64948 101 H 11 s Val( 1s) 0.37951 0.08064 102 H 11 s Ryd( 2s) 0.00065 0.65602 103 H 12 s Val( 1s) 0.37225 0.10105 104 H 12 s Ryd( 2s) 0.00054 0.66112 105 H 13 s Val( 1s) 0.37367 0.09912 106 H 13 s Ryd( 2s) 0.00049 0.66122 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.34393 1.00000 2.33860 0.00533 3.34393 C 2 -0.05760 1.00000 2.04607 0.01154 3.05760 C 3 0.22839 1.00000 1.76576 0.00586 2.77161 H 4 0.09729 0.00000 0.40232 0.00039 0.40271 H 5 0.09729 0.00000 0.40232 0.00039 0.40271 C 6 -0.34393 1.00000 2.33860 0.00533 3.34393 H 7 0.11985 0.00000 0.37951 0.00065 0.38015 H 8 0.12584 0.00000 0.37367 0.00049 0.37416 H 9 0.12721 0.00000 0.37225 0.00054 0.37279 Br 10 0.07671 13.99991 3.42019 0.00319 17.42329 H 11 0.11985 0.00000 0.37951 0.00065 0.38015 H 12 0.12721 0.00000 0.37225 0.00054 0.37279 H 13 0.12584 0.00000 0.37367 0.00049 0.37416 ==================================================================== * Total * 0.50000 17.99990 14.96472 0.03538 33.00000 Natural Population --------------------------------------------------------- Core 17.99990 ( 99.9995% of 18) Valence 14.96472 ( 99.7648% of 15) Natural Minimal Basis 32.96462 ( 99.8928% of 33) Natural Rydberg Basis 0.03538 ( 0.1072% of 33) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.55)2p( 1.79) C 2 [core]2s( 0.49)2p( 1.55)3p( 0.01) C 3 [core]2s( 0.53)2p( 1.24) H 4 1s( 0.40) H 5 1s( 0.40) C 6 [core]2s( 0.55)2p( 1.79) H 7 1s( 0.38) H 8 1s( 0.37) H 9 1s( 0.37) Br 10 [core]4s( 0.97)4p( 2.45) H 11 1s( 0.38) H 12 1s( 0.37) H 13 1s( 0.37) 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 32.34341 0.65659 18 11 0 4 1 2 2 2 0.90 32.77862 0.22138 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 17.99990 ( 99.999% of 18) Valence Lewis 14.77872 ( 98.525% of 15) ================== ============================= Total Lewis 32.77862 ( 99.329% of 33) ----------------------------------------------------- Valence non-Lewis 0.20084 ( 0.609% of 33) Rydberg non-Lewis 0.02054 ( 0.062% of 33) ================== ============================= Total non-Lewis 0.22138 ( 0.671% 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 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.00000) CR ( 1)Br 10 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 10 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. (0.99994) CR ( 3)Br 10 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 10 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 10 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 10 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 10 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 10 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 10 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 10 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 10 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 10 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 10 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 10 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. (0.99880) LP ( 1)Br 10 s( 90.00%)p 0.11( 10.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.9487 0.0043 0.0007 -0.0003 -0.0001 0.0000 0.0000 -0.2355 -0.0040 0.0000 0.0000 -0.2109 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0019 0.0000 -0.0018 20. (0.99405) LP ( 2)Br 10 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 -0.0077 0.0000 0.0000 0.0000 -0.0090 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 21. (0.96421) LP ( 3)Br 10 s( 5.69%)p16.57( 94.29%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.2386 -0.0014 -0.0006 0.0002 -0.0001 0.0000 0.0000 0.0958 0.0005 0.0000 0.0000 0.9663 -0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0137 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0012 0.0000 0.0018 22. (0.99146) BD ( 1) C 1- C 2 ( 47.91%) 0.6922* C 1 s( 28.46%)p 2.51( 71.47%)d 0.00( 0.07%) 0.0000 0.5334 -0.0089 -0.0038 0.1844 0.0078 0.4247 0.0035 -0.7073 -0.0047 0.0042 -0.0071 -0.0194 -0.0046 0.0147 ( 52.09%) 0.7217* C 2 s( 30.17%)p 2.31( 69.78%)d 0.00( 0.05%) 0.0000 0.5493 -0.0038 -0.0001 -0.1430 -0.0020 -0.4214 -0.0061 0.7068 0.0094 0.0031 -0.0081 -0.0146 -0.0050 0.0134 23. (0.98669) BD ( 1) C 1- H 11 ( 61.94%) 0.7870* C 1 s( 23.02%)p 3.34( 76.89%)d 0.00( 0.09%) 0.0000 0.4797 0.0035 0.0014 -0.8658 0.0019 -0.1227 -0.0079 0.0618 0.0172 0.0054 -0.0001 -0.0010 0.0260 -0.0146 ( 38.06%) 0.6170* H 11 s(100.00%) 1.0000 0.0012 24. (0.99378) BD ( 1) C 1- H 12 ( 62.74%) 0.7921* C 1 s( 24.24%)p 3.12( 75.67%)d 0.00( 0.08%) 0.0000 0.4924 0.0016 0.0010 0.3836 -0.0051 -0.7805 0.0023 0.0021 0.0178 -0.0200 -0.0019 0.0021 -0.0154 -0.0143 ( 37.26%) 0.6104* H 12 s(100.00%) 1.0000 0.0012 25. (0.99432) BD ( 1) C 1- H 13 ( 62.58%) 0.7911* C 1 s( 24.25%)p 3.12( 75.67%)d 0.00( 0.09%) 0.0000 0.4924 0.0011 0.0009 0.2606 -0.0038 0.4403 -0.0173 0.7032 0.0060 0.0090 0.0114 0.0216 -0.0056 0.0122 ( 37.42%) 0.6117* H 13 s(100.00%) 1.0000 0.0007 26. (0.99386) BD ( 1) C 2- C 3 ( 53.64%) 0.7324* C 2 s( 32.04%)p 2.12( 67.89%)d 0.00( 0.07%) 0.0000 0.5659 -0.0153 0.0003 -0.1891 -0.0074 0.8014 0.0293 0.0000 0.0000 -0.0116 0.0000 0.0000 -0.0206 -0.0115 ( 46.36%) 0.6809* C 3 s( 37.54%)p 1.66( 62.33%)d 0.00( 0.13%) 0.0000 0.6125 -0.0128 -0.0047 0.1314 0.0086 -0.7781 -0.0230 0.0000 0.0000 -0.0144 0.0000 0.0000 -0.0325 -0.0092 27. (0.99146) BD ( 1) C 2- C 6 ( 52.09%) 0.7217* C 2 s( 30.17%)p 2.31( 69.78%)d 0.00( 0.05%) 0.0000 0.5493 -0.0038 -0.0001 -0.1430 -0.0020 -0.4214 -0.0061 -0.7068 -0.0094 0.0031 0.0081 0.0146 -0.0050 0.0134 ( 47.91%) 0.6922* C 6 s( 28.46%)p 2.51( 71.47%)d 0.00( 0.07%) 0.0000 0.5334 -0.0089 -0.0038 0.1844 0.0078 0.4247 0.0035 0.7073 0.0047 0.0042 0.0071 0.0194 -0.0046 0.0147 28. (0.90589) BD ( 1) C 2-Br 10 ( 50.35%) 0.7096* C 2 s( 7.82%)p11.79( 92.13%)d 0.01( 0.05%) 0.0000 0.2750 0.0505 0.0001 0.9574 -0.0579 0.0331 -0.0140 0.0000 0.0000 0.0128 0.0000 0.0000 0.0148 -0.0119 ( 49.65%) 0.7046*Br 10 s( 4.35%)p21.93( 95.36%)d 0.07( 0.29%) 0.0000 0.0000 0.0000 -0.2073 0.0228 0.0000 -0.0004 0.0000 0.0000 0.0000 -0.9649 -0.0320 0.0000 0.0000 0.1468 -0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0446 0.0000 -0.0289 29. (0.99470) BD ( 1) C 3- H 4 ( 59.72%) 0.7728* C 3 s( 31.12%)p 2.21( 68.75%)d 0.00( 0.12%) 0.0000 0.5579 0.0004 0.0021 -0.0549 -0.0035 0.4295 0.0234 0.7067 -0.0062 -0.0024 0.0005 0.0222 -0.0128 0.0240 ( 40.28%) 0.6347* H 4 s(100.00%) 1.0000 -0.0021 30. (0.99470) BD ( 1) C 3- H 5 ( 59.72%) 0.7728* C 3 s( 31.12%)p 2.21( 68.75%)d 0.00( 0.12%) 0.0000 0.5579 0.0004 0.0021 -0.0549 -0.0035 0.4295 0.0234 -0.7067 0.0062 -0.0024 -0.0005 -0.0222 -0.0128 0.0240 ( 40.28%) 0.6347* H 5 s(100.00%) 1.0000 -0.0021 31. (0.98669) BD ( 1) C 6- H 7 ( 61.94%) 0.7870* C 6 s( 23.02%)p 3.34( 76.89%)d 0.00( 0.09%) 0.0000 0.4797 0.0035 0.0014 -0.8658 0.0019 -0.1227 -0.0079 -0.0618 -0.0172 0.0054 0.0001 0.0010 0.0260 -0.0146 ( 38.06%) 0.6170* H 7 s(100.00%) 1.0000 0.0012 32. (0.99432) BD ( 1) C 6- H 8 ( 62.58%) 0.7911* C 6 s( 24.25%)p 3.12( 75.67%)d 0.00( 0.09%) 0.0000 0.4924 0.0011 0.0009 0.2606 -0.0038 0.4403 -0.0173 -0.7032 -0.0060 0.0090 -0.0114 -0.0216 -0.0056 0.0122 ( 37.42%) 0.6117* H 8 s(100.00%) 1.0000 0.0007 33. (0.99378) BD ( 1) C 6- H 9 ( 62.74%) 0.7921* C 6 s( 24.24%)p 3.12( 75.67%)d 0.00( 0.08%) 0.0000 0.4924 0.0016 0.0010 0.3836 -0.0051 -0.7805 0.0023 -0.0021 -0.0178 -0.0200 0.0019 -0.0021 -0.0154 -0.0143 ( 37.26%) 0.6104* H 9 s(100.00%) 1.0000 0.0012 ---------------- non-Lewis ---------------------------------------------------- 34. (0.11401) LV ( 1) C 3 s( 0.04%)p99.99( 99.85%)d 2.67( 0.11%) 0.0000 0.0186 0.0080 -0.0020 -0.9877 0.0070 -0.1515 -0.0015 0.0000 0.0000 0.0201 0.0000 0.0000 -0.0257 0.0064 35. (0.00927) BD*( 1) C 1- C 2 ( 52.09%) 0.7217* C 1 s( 28.46%)p 2.51( 71.47%)d 0.00( 0.07%) 0.0000 0.5334 -0.0089 -0.0038 0.1844 0.0078 0.4247 0.0035 -0.7073 -0.0047 0.0042 -0.0071 -0.0194 -0.0046 0.0147 ( 47.91%) -0.6922* C 2 s( 30.17%)p 2.31( 69.78%)d 0.00( 0.05%) 0.0000 0.5493 -0.0038 -0.0001 -0.1430 -0.0020 -0.4214 -0.0061 0.7068 0.0094 0.0031 -0.0081 -0.0146 -0.0050 0.0134 36. (0.00634) BD*( 1) C 1- H 11 ( 38.06%) 0.6170* C 1 s( 23.02%)p 3.34( 76.89%)d 0.00( 0.09%) 0.0000 -0.4797 -0.0035 -0.0014 0.8658 -0.0019 0.1227 0.0079 -0.0618 -0.0172 -0.0054 0.0001 0.0010 -0.0260 0.0146 ( 61.94%) -0.7870* H 11 s(100.00%) -1.0000 -0.0012 37. (0.00313) BD*( 1) C 1- H 12 ( 37.26%) 0.6104* C 1 s( 24.24%)p 3.12( 75.67%)d 0.00( 0.08%) 0.0000 -0.4924 -0.0016 -0.0010 -0.3836 0.0051 0.7805 -0.0023 -0.0021 -0.0178 0.0200 0.0019 -0.0021 0.0154 0.0143 ( 62.74%) -0.7921* H 12 s(100.00%) -1.0000 -0.0012 38. (0.00259) BD*( 1) C 1- H 13 ( 37.42%) 0.6117* C 1 s( 24.25%)p 3.12( 75.67%)d 0.00( 0.09%) 0.0000 -0.4924 -0.0011 -0.0009 -0.2606 0.0038 -0.4403 0.0173 -0.7032 -0.0060 -0.0090 -0.0114 -0.0216 0.0056 -0.0122 ( 62.58%) -0.7911* H 13 s(100.00%) -1.0000 -0.0007 39. (0.00766) BD*( 1) C 2- C 3 ( 46.36%) 0.6809* C 2 s( 32.04%)p 2.12( 67.89%)d 0.00( 0.07%) 0.0000 -0.5659 0.0153 -0.0003 0.1891 0.0074 -0.8014 -0.0293 0.0000 0.0000 0.0116 0.0000 0.0000 0.0206 0.0115 ( 53.64%) -0.7324* C 3 s( 37.54%)p 1.66( 62.33%)d 0.00( 0.13%) 0.0000 -0.6125 0.0128 0.0047 -0.1314 -0.0086 0.7781 0.0230 0.0000 0.0000 0.0144 0.0000 0.0000 0.0325 0.0092 40. (0.00927) BD*( 1) C 2- C 6 ( 47.91%) 0.6922* C 2 s( 30.17%)p 2.31( 69.78%)d 0.00( 0.05%) 0.0000 -0.5493 0.0038 0.0001 0.1430 0.0020 0.4214 0.0061 0.7068 0.0094 -0.0031 -0.0081 -0.0146 0.0050 -0.0134 ( 52.09%) -0.7217* C 6 s( 28.46%)p 2.51( 71.47%)d 0.00( 0.07%) 0.0000 -0.5334 0.0089 0.0038 -0.1844 -0.0078 -0.4247 -0.0035 -0.7073 -0.0047 -0.0042 -0.0071 -0.0194 0.0046 -0.0147 41. (0.03108) BD*( 1) C 2-Br 10 ( 49.65%) 0.7046* C 2 s( 7.82%)p11.79( 92.13%)d 0.01( 0.05%) 0.0000 0.2750 0.0505 0.0001 0.9574 -0.0579 0.0331 -0.0140 0.0000 0.0000 0.0128 0.0000 0.0000 0.0148 -0.0119 ( 50.35%) -0.7096*Br 10 s( 4.35%)p21.93( 95.36%)d 0.07( 0.29%) 0.0000 0.0000 0.0000 -0.2073 0.0228 0.0000 -0.0004 0.0000 0.0000 0.0000 -0.9649 -0.0320 0.0000 0.0000 0.1468 -0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0446 0.0000 -0.0289 42. (0.00271) BD*( 1) C 3- H 4 ( 40.28%) 0.6347* C 3 s( 31.12%)p 2.21( 68.75%)d 0.00( 0.12%) 0.0000 -0.5579 -0.0004 -0.0021 0.0549 0.0035 -0.4295 -0.0234 -0.7067 0.0062 0.0024 -0.0005 -0.0222 0.0128 -0.0240 ( 59.72%) -0.7728* H 4 s(100.00%) -1.0000 0.0021 43. (0.00271) BD*( 1) C 3- H 5 ( 40.28%) 0.6347* C 3 s( 31.12%)p 2.21( 68.75%)d 0.00( 0.12%) 0.0000 -0.5579 -0.0004 -0.0021 0.0549 0.0035 -0.4295 -0.0234 0.7067 -0.0062 0.0024 0.0005 0.0222 0.0128 -0.0240 ( 59.72%) -0.7728* H 5 s(100.00%) -1.0000 0.0021 44. (0.00634) BD*( 1) C 6- H 7 ( 38.06%) 0.6170* C 6 s( 23.02%)p 3.34( 76.89%)d 0.00( 0.09%) 0.0000 -0.4797 -0.0035 -0.0014 0.8658 -0.0019 0.1227 0.0079 0.0618 0.0172 -0.0054 -0.0001 -0.0010 -0.0260 0.0146 ( 61.94%) -0.7870* H 7 s(100.00%) -1.0000 -0.0012 45. (0.00259) BD*( 1) C 6- H 8 ( 37.42%) 0.6117* C 6 s( 24.25%)p 3.12( 75.67%)d 0.00( 0.09%) 0.0000 -0.4924 -0.0011 -0.0009 -0.2606 0.0038 -0.4403 0.0173 0.7032 0.0060 -0.0090 0.0114 0.0216 0.0056 -0.0122 ( 62.58%) -0.7911* H 8 s(100.00%) -1.0000 -0.0007 46. (0.00313) BD*( 1) C 6- H 9 ( 37.26%) 0.6104* C 6 s( 24.24%)p 3.12( 75.67%)d 0.00( 0.08%) 0.0000 -0.4924 -0.0016 -0.0010 -0.3836 0.0051 0.7805 -0.0023 0.0021 0.0178 0.0200 -0.0019 0.0021 0.0154 0.0143 ( 62.74%) -0.7921* H 9 s(100.00%) -1.0000 -0.0012 47. (0.00137) RY ( 1) C 1 s( 0.02%)p99.99( 93.35%)d99.99( 6.64%) 0.0000 -0.0014 0.0127 0.0009 0.0016 0.1251 0.0183 0.8068 0.0124 0.5161 -0.0013 -0.0269 -0.1336 -0.0875 -0.2004 48. (0.00096) RY ( 2) C 1 s( 1.13%)p82.07( 93.08%)d 5.10( 5.78%) 0.0000 -0.0055 0.1058 -0.0106 0.0110 0.9186 -0.0064 -0.2365 0.0022 0.1757 0.1175 -0.1426 0.0265 0.1509 0.0150 49. (0.00019) RY ( 3) C 1 s( 69.19%)p 0.28( 19.11%)d 0.17( 11.70%) 0.0000 -0.0066 0.8257 -0.0998 -0.0028 -0.1544 0.0082 -0.2251 -0.0080 0.3413 -0.1180 0.0785 -0.1860 -0.2103 0.1345 50. (0.00013) RY ( 4) C 1 s( 0.45%)p88.37( 39.99%)d99.99( 59.56%) 0.0000 0.0103 0.0495 -0.0443 -0.0283 0.3141 -0.0101 0.2834 0.0110 -0.4688 -0.2138 0.2565 -0.0455 -0.5795 0.3824 51. (0.00002) RY ( 5) C 1 s( 28.18%)p 1.44( 40.65%)d 1.11( 31.17%) 52. (0.00001) RY ( 6) C 1 s( 0.25%)p22.60( 5.70%)d99.99( 94.05%) 53. (0.00001) RY ( 7) C 1 s( 6.95%)p 0.25( 1.72%)d13.14( 91.33%) 54. (0.00000) RY ( 8) C 1 s( 4.44%)p 0.16( 0.72%)d21.39( 94.85%) 55. (0.00000) RY ( 9) C 1 s( 38.03%)p 0.11( 4.20%)d 1.52( 57.77%) 56. (0.00000) RY (10) C 1 s( 51.39%)p 0.03( 1.79%)d 0.91( 46.82%) 57. (0.00258) RY ( 1) C 2 s( 0.32%)p99.99( 96.36%)d10.31( 3.32%) 0.0000 0.0079 0.0559 -0.0057 -0.0118 0.1523 0.0294 -0.9692 0.0000 0.0000 0.1545 0.0000 0.0000 -0.0964 0.0034 58. (0.00238) RY ( 2) C 2 s( 0.00%)p 1.00( 97.49%)d 0.03( 2.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0120 0.9873 0.0000 -0.1112 0.1127 0.0000 0.0000 59. (0.00174) RY ( 3) C 2 s( 10.37%)p 7.57( 78.48%)d 1.08( 11.15%) 0.0000 -0.0155 0.3214 -0.0122 -0.0752 -0.8754 0.0014 -0.1131 0.0000 0.0000 0.1774 0.0000 0.0000 0.2273 -0.1684 60. (0.00024) RY ( 4) C 2 s( 0.43%)p 0.40( 0.17%)d99.99( 99.40%) 0.0000 0.0004 0.0623 -0.0196 -0.0023 -0.0229 0.0258 -0.0230 0.0000 0.0000 0.0871 0.0000 0.0000 0.4120 0.9037 61. (0.00022) RY ( 5) C 2 s( 0.00%)p 1.00( 0.13%)d99.99( 99.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0239 -0.0278 0.0000 0.5773 0.8157 0.0000 0.0000 62. (0.00016) RY ( 6) C 2 s( 0.00%)p 1.00( 2.43%)d40.16( 97.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0044 0.1558 0.0000 0.8088 -0.5670 0.0000 0.0000 63. (0.00015) RY ( 7) C 2 s( 18.76%)p 0.08( 1.47%)d 4.25( 79.77%) 0.0000 0.0003 0.4302 -0.0503 -0.0128 -0.0104 -0.0026 -0.1199 0.0000 0.0000 -0.8919 0.0000 0.0000 0.0145 0.0453 64. (0.00009) RY ( 8) C 2 s( 28.72%)p 0.63( 18.05%)d 1.85( 53.23%) 65. (0.00001) RY ( 9) C 2 s( 94.13%)p 0.03( 2.66%)d 0.03( 3.22%) 66. (0.00000) RY (10) C 2 s( 47.07%)p 0.07( 3.19%)d 1.06( 49.75%) 67. (0.00149) RY ( 1) C 3 s( 0.00%)p 1.00( 91.17%)d 0.10( 8.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0177 0.9547 0.0000 0.0151 -0.2967 0.0000 0.0000 68. (0.00083) RY ( 2) C 3 s( 0.59%)p99.99( 98.08%)d 2.23( 1.32%) 0.0000 -0.0065 0.0710 -0.0290 0.0056 0.9579 0.0021 0.2515 0.0000 0.0000 -0.1039 0.0000 0.0000 -0.0467 -0.0156 69. (0.00017) RY ( 3) C 3 s( 87.44%)p 0.08( 6.84%)d 0.07( 5.72%) 0.0000 0.0030 0.9238 -0.1450 0.0073 -0.1498 -0.0099 0.2141 0.0000 0.0000 -0.1150 0.0000 0.0000 -0.1094 -0.1789 70. (0.00005) RY ( 4) C 3 s( 7.98%)p11.08( 88.41%)d 0.45( 3.61%) 71. (0.00001) RY ( 5) C 3 s( 0.00%)p 1.00( 0.34%)d99.99( 99.66%) 72. (0.00001) RY ( 6) C 3 s( 3.97%)p 0.61( 2.42%)d23.58( 93.61%) 73. (0.00000) RY ( 7) C 3 s( 0.00%)p 1.00( 8.59%)d10.64( 91.41%) 74. (0.00000) RY ( 8) C 3 s( 6.95%)p 0.20( 1.41%)d13.19( 91.64%) 75. (0.00000) RY ( 9) C 3 s( 87.27%)p 0.03( 2.41%)d 0.12( 10.32%) 76. (0.00000) RY (10) C 3 s( 5.98%)p 0.11( 0.64%)d15.63( 93.38%) 77. (0.00038) RY ( 1) H 4 s(100.00%) 0.0021 1.0000 78. (0.00038) RY ( 1) H 5 s(100.00%) 0.0021 1.0000 79. (0.00137) RY ( 1) C 6 s( 0.02%)p99.99( 93.35%)d99.99( 6.64%) 0.0000 -0.0014 0.0127 0.0009 0.0016 0.1251 0.0183 0.8068 -0.0124 -0.5161 -0.0013 0.0269 0.1336 -0.0875 -0.2004 80. (0.00096) RY ( 2) C 6 s( 1.13%)p82.07( 93.08%)d 5.10( 5.78%) 0.0000 -0.0055 0.1058 -0.0106 0.0110 0.9186 -0.0064 -0.2365 -0.0022 -0.1757 0.1175 0.1426 -0.0265 0.1509 0.0150 81. (0.00019) RY ( 3) C 6 s( 69.19%)p 0.28( 19.11%)d 0.17( 11.70%) 0.0000 -0.0066 0.8257 -0.0998 -0.0028 -0.1544 0.0082 -0.2251 0.0080 -0.3413 -0.1180 -0.0785 0.1860 -0.2103 0.1345 82. (0.00013) RY ( 4) C 6 s( 0.45%)p88.37( 39.99%)d99.99( 59.56%) 0.0000 0.0103 0.0495 -0.0443 -0.0283 0.3141 -0.0101 0.2834 -0.0110 0.4688 -0.2138 -0.2565 0.0455 -0.5795 0.3824 83. (0.00002) RY ( 5) C 6 s( 28.18%)p 1.44( 40.65%)d 1.11( 31.17%) 84. (0.00001) RY ( 6) C 6 s( 0.25%)p22.60( 5.70%)d99.99( 94.05%) 85. (0.00001) RY ( 7) C 6 s( 6.95%)p 0.25( 1.72%)d13.14( 91.33%) 86. (0.00000) RY ( 8) C 6 s( 4.44%)p 0.16( 0.72%)d21.39( 94.85%) 87. (0.00000) RY ( 9) C 6 s( 38.03%)p 0.11( 4.20%)d 1.52( 57.77%) 88. (0.00000) RY (10) C 6 s( 51.39%)p 0.03( 1.79%)d 0.91( 46.82%) 89. (0.00065) RY ( 1) H 7 s(100.00%) -0.0012 1.0000 90. (0.00049) RY ( 1) H 8 s(100.00%) -0.0007 1.0000 91. (0.00054) RY ( 1) H 9 s(100.00%) -0.0012 1.0000 92. (0.00033) RY ( 1)Br 10 s( 20.22%)p 2.55( 51.61%)d 1.39( 28.17%) 0.0000 0.0000 0.0000 0.0066 0.4485 -0.0061 0.0307 0.0006 0.0000 0.0000 0.0457 -0.6671 0.0000 0.0000 -0.0004 -0.2626 0.0000 0.0000 0.0000 0.0000 0.0000 0.4310 0.0000 0.0000 0.0000 0.0000 0.0000 0.2975 0.0000 -0.0863 93. (0.00027) RY ( 2)Br 10 s( 0.00%)p 1.00( 31.88%)d 2.14( 68.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0030 -0.5646 0.0000 0.0000 0.0000 0.8070 0.0000 0.1733 0.0000 0.0000 0.0000 0.0000 94. (0.00021) RY ( 3)Br 10 s( 9.26%)p 3.84( 35.51%)d 5.96( 55.23%) 0.0000 0.0000 0.0000 0.0009 0.3003 0.0480 0.0096 0.0038 0.0000 0.0000 0.0323 -0.3459 0.0000 0.0000 -0.0088 0.4841 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7066 0.0000 0.0000 0.0000 0.0000 0.0000 0.1738 0.0000 -0.1512 95. (0.00003) RY ( 4)Br 10 s( 1.67%)p 9.71( 16.17%)d49.32( 82.16%) 96. (0.00002) RY ( 5)Br 10 s( 0.21%)p 8.39( 1.75%)d99.99( 98.04%) 97. (0.00002) RY ( 6)Br 10 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 98. (0.00001) RY ( 7)Br 10 s( 97.21%)p 0.03( 2.60%)d 0.00( 0.20%) 99. (0.00001) RY ( 8)Br 10 s( 64.96%)p 0.45( 29.25%)d 0.09( 5.79%) 100. (0.00000) RY ( 9)Br 10 s( 0.00%)p 1.00( 68.12%)d 0.47( 31.88%) 101. (0.00000) RY (10)Br 10 s( 98.71%)p 0.01( 0.93%)d 0.00( 0.35%) 102. (0.00000) RY (11)Br 10 s( 99.78%)p 0.00( 0.15%)d 0.00( 0.06%) 103. (0.00000) RY (12)Br 10 s( 7.94%)p 7.85( 62.38%)d 3.74( 29.68%) 104. (0.00065) RY ( 1) H 11 s(100.00%) -0.0012 1.0000 105. (0.00054) RY ( 1) H 12 s(100.00%) -0.0012 1.0000 106. (0.00049) RY ( 1) H 13 s(100.00%) -0.0007 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 20. LP ( 2)Br 10 -- -- 179.4 180.7 -- -- -- -- 21. LP ( 3)Br 10 -- -- 90.0 262.4 -- -- -- -- 22. BD ( 1) C 1- C 2 147.4 68.3 146.8 66.0 1.4 31.9 250.4 1.3 26. BD ( 1) C 2- C 3 90.0 102.2 90.0 103.3 1.1 90.0 280.5 1.8 27. BD ( 1) C 2- C 6 147.4 248.3 148.1 250.4 1.3 33.2 66.0 1.4 28. BD ( 1) C 2-Br 10 90.0 2.4 -- -- -- 90.0 171.7 10.7 29. BD ( 1) C 3- H 4 31.1 93.6 30.6 96.0 1.3 -- -- -- 30. BD ( 1) C 3- H 5 148.9 93.6 149.4 96.0 1.3 -- -- -- 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)Br 10 59. RY ( 3) C 2 0.45 1.64 0.034 20. LP ( 2)Br 10 35. BD*( 1) C 1- C 2 0.26 0.63 0.016 20. LP ( 2)Br 10 36. BD*( 1) C 1- H 11 0.36 0.68 0.020 20. LP ( 2)Br 10 40. BD*( 1) C 2- C 6 0.26 0.63 0.016 20. LP ( 2)Br 10 44. BD*( 1) C 6- H 7 0.36 0.68 0.020 20. LP ( 2)Br 10 58. RY ( 2) C 2 0.29 1.11 0.023 21. LP ( 3)Br 10 34. LV ( 1) C 3 2.46 0.22 0.029 21. LP ( 3)Br 10 39. BD*( 1) C 2- C 3 0.27 0.77 0.018 21. LP ( 3)Br 10 41. BD*( 1) C 2-Br 10 1.45 0.26 0.024 21. LP ( 3)Br 10 57. RY ( 1) C 2 0.40 1.02 0.026 22. BD ( 1) C 1- C 2 37. BD*( 1) C 1- H 12 0.26 1.01 0.020 22. BD ( 1) C 1- C 2 38. BD*( 1) C 1- H 13 0.25 1.01 0.020 22. BD ( 1) C 1- C 2 39. BD*( 1) C 2- C 3 0.37 1.05 0.025 22. BD ( 1) C 1- C 2 43. BD*( 1) C 3- H 5 0.78 1.03 0.036 22. BD ( 1) C 1- C 2 45. BD*( 1) C 6- H 8 0.63 1.01 0.032 22. BD ( 1) C 1- C 2 67. RY ( 1) C 3 0.52 1.68 0.037 22. BD ( 1) C 1- C 2 79. RY ( 1) C 6 0.47 1.36 0.032 23. BD ( 1) C 1- H 11 41. BD*( 1) C 2-Br 10 2.91 0.46 0.046 24. BD ( 1) C 1- H 12 39. BD*( 1) C 2- C 3 1.47 0.97 0.048 25. BD ( 1) C 1- H 13 40. BD*( 1) C 2- C 6 1.62 0.85 0.047 26. BD ( 1) C 2- C 3 35. BD*( 1) C 1- C 2 0.38 0.98 0.024 26. BD ( 1) C 2- C 3 37. BD*( 1) C 1- H 12 0.56 1.05 0.031 26. BD ( 1) C 2- C 3 40. BD*( 1) C 2- C 6 0.38 0.98 0.024 26. BD ( 1) C 2- C 3 46. BD*( 1) C 6- H 9 0.56 1.05 0.031 26. BD ( 1) C 2- C 3 47. RY ( 1) C 1 0.36 1.41 0.028 26. BD ( 1) C 2- C 3 79. RY ( 1) C 6 0.36 1.41 0.028 27. BD ( 1) C 2- C 6 38. BD*( 1) C 1- H 13 0.63 1.01 0.032 27. BD ( 1) C 2- C 6 39. BD*( 1) C 2- C 3 0.37 1.05 0.025 27. BD ( 1) C 2- C 6 42. BD*( 1) C 3- H 4 0.78 1.03 0.036 27. BD ( 1) C 2- C 6 45. BD*( 1) C 6- H 8 0.25 1.01 0.020 27. BD ( 1) C 2- C 6 46. BD*( 1) C 6- H 9 0.26 1.01 0.020 27. BD ( 1) C 2- C 6 47. RY ( 1) C 1 0.47 1.36 0.032 27. BD ( 1) C 2- C 6 67. RY ( 1) C 3 0.52 1.68 0.037 28. BD ( 1) C 2-Br 10 34. LV ( 1) C 3 18.40 0.30 0.095 28. BD ( 1) C 2-Br 10 36. BD*( 1) C 1- H 11 1.87 0.79 0.049 28. BD ( 1) C 2-Br 10 41. BD*( 1) C 2-Br 10 0.43 0.35 0.015 28. BD ( 1) C 2-Br 10 44. BD*( 1) C 6- H 7 1.87 0.79 0.049 28. BD ( 1) C 2-Br 10 48. RY ( 2) C 1 0.46 1.15 0.029 28. BD ( 1) C 2-Br 10 68. RY ( 2) C 3 0.82 0.99 0.036 28. BD ( 1) C 2-Br 10 80. RY ( 2) C 6 0.46 1.15 0.029 29. BD ( 1) C 3- H 4 40. BD*( 1) C 2- C 6 1.66 0.87 0.048 29. BD ( 1) C 3- H 4 57. RY ( 1) C 2 0.42 1.25 0.029 29. BD ( 1) C 3- H 4 58. RY ( 2) C 2 0.41 1.35 0.030 30. BD ( 1) C 3- H 5 35. BD*( 1) C 1- C 2 1.66 0.87 0.048 30. BD ( 1) C 3- H 5 57. RY ( 1) C 2 0.42 1.25 0.029 30. BD ( 1) C 3- H 5 58. RY ( 2) C 2 0.41 1.35 0.030 31. BD ( 1) C 6- H 7 41. BD*( 1) C 2-Br 10 2.91 0.46 0.046 32. BD ( 1) C 6- H 8 35. BD*( 1) C 1- C 2 1.62 0.85 0.047 33. BD ( 1) C 6- H 9 39. BD*( 1) C 2- C 3 1.47 0.97 0.048 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C4H8Br) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.00000 -10.19473 2. CR ( 1) C 2 1.00000 -10.26191 3. CR ( 1) C 3 1.00000 -10.20485 4. CR ( 1) C 6 1.00000 -10.19473 5. CR ( 1)Br 10 1.00000 -475.30570 6. CR ( 2)Br 10 1.00000 -50.37160 7. CR ( 3)Br 10 0.99994 -27.54478 8. CR ( 4)Br 10 1.00000 -23.15229 9. CR ( 5)Br 10 0.99999 -39.69351 10. CR ( 6)Br 10 1.00000 -23.14447 11. CR ( 7)Br 10 1.00000 -39.69060 12. CR ( 8)Br 10 1.00000 -23.14385 13. CR ( 9)Br 10 1.00000 -39.69041 14. CR (10)Br 10 1.00000 -2.60803 15. CR (11)Br 10 1.00000 -2.60745 16. CR (12)Br 10 1.00000 -2.60025 17. CR (13)Br 10 1.00000 -2.60807 18. CR (14)Br 10 1.00000 -2.60247 19. LP ( 1)Br 10 0.99880 -0.65841 59(v) 20. LP ( 2)Br 10 0.99405 -0.25291 36(r),44(r),58(v),35(v) 40(v) 21. LP ( 3)Br 10 0.96421 -0.27486 34(r),41(g),57(v),39(v) 22. BD ( 1) C 1- C 2 0.99146 -0.55676 43(v),45(v),67(v),79(v) 39(g),37(g),38(g) 23. BD ( 1) C 1- H 11 0.98669 -0.47748 41(v) 24. BD ( 1) C 1- H 12 0.99378 -0.47657 39(v) 25. BD ( 1) C 1- H 13 0.99432 -0.47778 40(v) 26. BD ( 1) C 2- C 3 0.99386 -0.60163 37(v),46(v),35(g),40(g) 47(v),79(v) 27. BD ( 1) C 2- C 6 0.99146 -0.55676 42(v),38(v),67(v),47(v) 39(g),46(g),45(g) 28. BD ( 1) C 2-Br 10 0.90589 -0.36396 34(v),36(v),44(v),68(v) 48(v),80(v),41(g) 29. BD ( 1) C 3- H 4 0.99470 -0.49770 40(v),57(v),58(v) 30. BD ( 1) C 3- H 5 0.99470 -0.49770 35(v),57(v),58(v) 31. BD ( 1) C 6- H 7 0.98669 -0.47748 41(v) 32. BD ( 1) C 6- H 8 0.99432 -0.47778 35(v) 33. BD ( 1) C 6- H 9 0.99378 -0.47657 39(v) ------ non-Lewis ---------------------------------- 34. LV ( 1) C 3 0.11401 -0.05899 35. BD*( 1) C 1- C 2 0.00927 0.37417 36. BD*( 1) C 1- H 11 0.00634 0.43043 37. BD*( 1) C 1- H 12 0.00313 0.45221 38. BD*( 1) C 1- H 13 0.00259 0.45134 39. BD*( 1) C 2- C 3 0.00766 0.49698 40. BD*( 1) C 2- C 6 0.00927 0.37417 41. BD*( 1) C 2-Br 10 0.03108 -0.01846 42. BD*( 1) C 3- H 4 0.00271 0.47228 43. BD*( 1) C 3- H 5 0.00271 0.47228 44. BD*( 1) C 6- H 7 0.00634 0.43043 45. BD*( 1) C 6- H 8 0.00259 0.45134 46. BD*( 1) C 6- H 9 0.00313 0.45221 47. RY ( 1) C 1 0.00137 0.80425 48. RY ( 2) C 1 0.00096 0.78610 49. RY ( 3) C 1 0.00019 1.35596 50. RY ( 4) C 1 0.00013 1.46193 51. RY ( 5) C 1 0.00002 1.52220 52. RY ( 6) C 1 0.00001 2.01203 53. RY ( 7) C 1 0.00001 1.97826 54. RY ( 8) C 1 0.00000 2.14649 55. RY ( 9) C 1 0.00000 2.50105 56. RY (10) C 1 0.00000 2.94038 57. RY ( 1) C 2 0.00258 0.75006 58. RY ( 2) C 2 0.00238 0.85695 59. RY ( 3) C 2 0.00174 0.98258 60. RY ( 4) C 2 0.00024 2.27356 61. RY ( 5) C 2 0.00022 2.26035 62. RY ( 6) C 2 0.00016 1.91662 63. RY ( 7) C 2 0.00015 1.83063 64. RY ( 8) C 2 0.00009 1.64600 65. RY ( 9) C 2 0.00001 4.10410 66. RY (10) C 2 0.00000 1.86248 67. RY ( 1) C 3 0.00149 1.12073 68. RY ( 2) C 3 0.00083 0.62696 69. RY ( 3) C 3 0.00017 1.10600 70. RY ( 4) C 3 0.00005 0.79333 71. RY ( 5) C 3 0.00001 1.74726 72. RY ( 6) C 3 0.00001 2.03295 73. RY ( 7) C 3 0.00000 1.98384 74. RY ( 8) C 3 0.00000 2.06659 75. RY ( 9) C 3 0.00000 3.78584 76. RY (10) C 3 0.00000 2.05466 77. RY ( 1) H 4 0.00038 0.61465 78. RY ( 1) H 5 0.00038 0.61465 79. RY ( 1) C 6 0.00137 0.80425 80. RY ( 2) C 6 0.00096 0.78610 81. RY ( 3) C 6 0.00019 1.35596 82. RY ( 4) C 6 0.00013 1.46193 83. RY ( 5) C 6 0.00002 1.52220 84. RY ( 6) C 6 0.00001 2.01203 85. RY ( 7) C 6 0.00001 1.97826 86. RY ( 8) C 6 0.00000 2.14649 87. RY ( 9) C 6 0.00000 2.50105 88. RY (10) C 6 0.00000 2.94038 89. RY ( 1) H 7 0.00065 0.65531 90. RY ( 1) H 8 0.00049 0.66080 91. RY ( 1) H 9 0.00054 0.66043 92. RY ( 1)Br 10 0.00033 0.63532 93. RY ( 2)Br 10 0.00027 0.58831 94. RY ( 3)Br 10 0.00021 0.58523 95. RY ( 4)Br 10 0.00003 1.48527 96. RY ( 5)Br 10 0.00002 0.62237 97. RY ( 6)Br 10 0.00002 0.55053 98. RY ( 7)Br 10 0.00001 6.42765 99. RY ( 8)Br 10 0.00001 1.01171 100. RY ( 9)Br 10 0.00000 0.70425 101. RY (10)Br 10 0.00000 37.78679 102. RY (11)Br 10 0.00000 38.14690 103. RY (12)Br 10 0.00000 0.87803 104. RY ( 1) H 11 0.00065 0.65531 105. RY ( 1) H 12 0.00054 0.66043 106. RY ( 1) H 13 0.00049 0.66080 ------------------------------- Total Lewis 32.77862 ( 99.3292%) Valence non-Lewis 0.20084 ( 0.6086%) Rydberg non-Lewis 0.02054 ( 0.0622%) ------------------------------- Total unit 1 33.00000 (100.0000%) Charge unit 1 0.50000 $CHOOSE ALPHA LONE 3 1 10 3 END BOND S 1 2 S 1 11 S 1 12 S 1 13 S 2 3 S 2 6 S 2 10 S 3 4 S 3 5 S 6 7 S 6 8 S 6 9 END END BETA LONE 10 3 END BOND S 1 2 S 1 11 S 1 12 S 1 13 S 2 3 S 2 6 S 2 10 S 3 4 S 3 5 S 6 7 S 6 8 S 6 9 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) 3 initial TOPO matrices: NLS = 1; NBI = 2; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 3/3 0.06465951 3 3 0 18 0 0.517 0.500 2 19/19 0.05999386 18 23 -3 31 0 0.304 0.095 3 23/47 0.05684116 23 100 -21 0 0 0.120 0.038 QPNRT(23/47): D(0)=0.06477130; D(w)=0.05684116; dbmax=0.120; dbrms=0.038 Timing(sec): search=1.14; Gram matrix=0.05; minimize=0.00; other=0.12 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 1 0 0 0 1 0 0 0 3. C 0 1 0 1 1 0 0 0 0 1 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. C 0 1 0 0 0 0 1 1 1 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 0 8. H 0 0 0 0 0 1 0 0 0 0 0 0 0 9. H 0 0 0 0 0 1 0 0 0 0 0 0 0 10. Br 0 1 1 0 0 0 0 0 0 2 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 32.88 2 20.77 3 14.90 C 2- C 3, ( C 2-Br 10), ( C 3-Br 10), Br 10 4 8.93 C 1- C 2, ( C 1- H 11), ( C 2-Br 10), Br 10 5 8.93 C 2- C 6, ( C 2-Br 10), ( C 6- H 7), Br 10 6 1.33 ( C 1- C 2), C 2- C 3, ( C 3- H 5), C 1 7 1.33 C 2- C 3, ( C 2- C 6), ( C 3- H 4), C 6 8 1.26 C 2- C 3, ( C 2- C 6), ( C 3- H 4), H 4 9 1.26 ( C 1- C 2), C 2- C 3, ( C 3- H 5), H 5 10 1.06 ( C 2- C 3), C 2- C 6, ( C 6- H 9), C 3 11 1.06 C 1- C 2, ( C 1- H 12), ( C 2- C 3), C 3 12 1.02 ( C 1- C 2), C 2- C 6, ( C 6- H 8), C 1 13 1.02 C 1- C 2, ( C 1- H 13), ( C 2- C 6), C 6 14 1.00 ( C 2- C 3), C 2- C 6, ( C 6- H 9), H 9 15 1.00 C 1- C 2, ( C 1- H 12), ( C 2- C 3), H 12 16 0.93 C 1- C 2, ( C 1- H 13), ( C 2- C 6), H 13 17 0.93 ( C 1- C 2), C 2- C 6, ( C 6- H 8), H 8 18 0.12 C 2- C 3, C 2- C 3, ( C 2- C 6), ( C 2-Br 10), ( C 3- H 4), ( C 3-Br 10), C 6, Br 10 19 0.12 ( C 1- C 2), C 2- C 3, C 2- C 3, ( C 2-Br 10), ( C 3- H 5), ( C 3-Br 10), C 1, Br 10 others 0.16 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0123 0.5410 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.4781 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0629 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.5410 0.0000 0.5834 0.0000 0.0000 0.5410 0.0000 0.0000 0.0000 c 0.4781 --- 0.4781 0.0000 0.0000 0.4781 0.0000 0.0000 0.0000 i 0.0629 --- 0.1054 0.0000 0.0000 0.0629 0.0000 0.0000 0.0000 3. C t 0.0000 0.5834 0.0106 0.4862 0.4862 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.4781 --- 0.3917 0.3917 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.1054 --- 0.0945 0.0945 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.4862 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.3917 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0945 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.4862 0.0000 0.0066 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.3917 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0945 0.0000 --- 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.5410 0.0000 0.0000 0.0000 0.0123 0.4554 0.4903 0.4897 c 0.0000 0.4781 0.0000 0.0000 0.0000 --- 0.3467 0.3669 0.3649 i 0.0000 0.0629 0.0000 0.0000 0.0000 --- 0.1087 0.1234 0.1248 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.4554 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.3467 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.1087 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.4903 0.0000 0.0047 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.3669 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.1234 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.4897 0.0000 0.0000 0.0050 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.3649 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.1248 0.0000 0.0000 --- 10. Br t 0.0000 0.3346 0.4235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.3309 0.0351 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0037 0.3884 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.4554 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.3467 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.4897 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.3649 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1248 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.4903 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.3669 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1234 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 0.4554 0.4897 0.4903 c 0.0000 0.3467 0.3649 0.3669 i 0.0000 0.1087 0.1248 0.1234 2. C t 0.3346 0.0000 0.0000 0.0000 c 0.3309 0.0000 0.0000 0.0000 i 0.0037 0.0000 0.0000 0.0000 3. C t 0.4235 0.0000 0.0000 0.0000 c 0.0351 0.0000 0.0000 0.0000 i 0.3884 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. 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 7. 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 8. 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 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. Br t 1.1657 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 0.0000 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 0.0050 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 0.0047 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 1.9763 1.5565 0.4198 3.9772 2. C 2.0000 1.7651 0.2349 4.0000 3. C 1.9794 1.2967 0.6827 3.9800 4. H 0.4862 0.3917 0.0945 0.9855 5. H 0.4862 0.3917 0.0945 0.9855 6. C 1.9763 1.5565 0.4198 3.9772 7. H 0.4554 0.3467 0.1087 0.9107 8. H 0.4903 0.3669 0.1234 0.9898 9. H 0.4897 0.3649 0.1248 0.9894 10. Br 0.7582 0.3660 0.3921 3.8478 11. H 0.4554 0.3467 0.1087 0.9107 12. H 0.4897 0.3649 0.1248 0.9894 13. H 0.4903 0.3669 0.1234 0.9898 Natural Bond Order (total): Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C 0.0246 1.0312 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C 1.0312 0.0000 1.3239 0.0000 0.0000 1.0312 0.0000 0.0000 0.0000 3. C 0.0000 1.3239 0.2953 0.9736 0.9736 0.0000 0.0000 0.0000 0.0000 4. H 0.0000 0.0000 0.9736 0.0123 0.0000 0.0000 0.0000 0.0000 0.0000 5. H 0.0000 0.0000 0.9736 0.0000 0.0123 0.0000 0.0000 0.0000 0.0000 6. C 0.0000 1.0312 0.0000 0.0000 0.0000 0.0246 0.9526 0.9803 0.9897 7. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.9526 0.0028 0.0000 0.0000 8. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.9803 0.0000 0.0092 0.0000 9. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.9897 0.0000 0.0000 0.0050 10. Br 0.0000 0.6137 0.4235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H 0.9526 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H 0.9897 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H 0.9803 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 0.9526 0.9897 0.9803 2. C 0.6137 0.0000 0.0000 0.0000 3. C 0.4235 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. C 0.0000 0.0000 0.0000 0.0000 7. H 0.0000 0.0000 0.0000 0.0000 8. H 0.0000 0.0000 0.0000 0.0000 9. H 0.0000 0.0000 0.0000 0.0000 10. Br 2.8811 0.0000 0.0000 0.0000 11. H 0.0000 0.0028 0.0000 0.0000 12. H 0.0000 0.0000 0.0050 0.0000 13. H 0.0000 0.0000 0.0000 0.0092 Natural Atomic Valencies and Electron Counts (total): Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9538 3.1347 0.8191 7.9567 2. C 4.0000 3.4628 0.5372 8.0000 3. C 3.6947 2.6548 1.0399 7.9800 4. H 0.9736 0.7631 0.2105 1.9718 5. H 0.9736 0.7631 0.2105 1.9718 6. C 3.9538 3.1347 0.8191 7.9567 7. H 0.9526 0.7225 0.2301 1.9107 8. H 0.9803 0.7331 0.2473 1.9791 9. H 0.9897 0.7377 0.2520 1.9894 10. Br 1.0373 0.5218 0.5155 7.8367 11. H 0.9526 0.7225 0.2301 1.9107 12. H 0.9897 0.7377 0.2520 1.9894 13. H 0.9803 0.7331 0.2473 1.9791 $NRTSTRB STR ! Wgt=32.88%; rhoNL=0.22185; D(0)=0.06477 LONE 10 2 END BOND S 1 2 S 1 11 S 1 12 S 1 13 S 2 3 S 2 6 S 2 10 S 3 4 S 3 5 S 3 10 S 6 7 S 6 8 S 6 9 END END STR ! Wgt=20.77%; rhoNL=0.23895; D(0)=0.06722 LONE 10 2 END BOND S 1 2 S 1 11 S 1 12 S 1 13 S 2 3 S 2 6 S 2 10 S 3 4 S 3 5 S 3 10 S 6 7 S 6 8 S 6 9 END END STR ! Wgt=14.90%; rhoNL=0.57822; D(0)=0.10449 LONE 10 3 END BOND S 1 2 S 1 11 S 1 12 S 1 13 D 2 3 S 2 6 S 3 4 S 3 5 S 6 7 S 6 8 S 6 9 END END STR ! Wgt=8.93%; rhoNL=0.90336; D(0)=0.13059 LONE 10 3 END BOND D 1 2 S 1 12 S 1 13 S 2 3 S 2 6 S 3 4 S 3 5 S 3 10 S 6 7 S 6 8 S 6 9 END END STR ! Wgt=8.93%; rhoNL=0.90336; D(0)=0.13059 LONE 10 3 END BOND S 1 2 S 1 11 S 1 12 S 1 13 S 2 3 D 2 6 S 3 4 S 3 5 S 3 10 S 6 8 S 6 9 END END STR ! Wgt=1.33%; rhoNL=1.12817; D(0)=0.14593 LONE 1 1 10 2 END BOND S 1 11 S 1 12 S 1 13 D 2 3 S 2 6 S 2 10 S 3 4 S 3 10 S 6 7 S 6 8 S 6 9 END END STR ! Wgt=1.33%; rhoNL=1.12817; D(0)=0.14593 LONE 6 1 10 2 END BOND S 1 2 S 1 11 S 1 12 S 1 13 D 2 3 S 2 10 S 3 5 S 3 10 S 6 7 S 6 8 S 6 9 END END STR ! Wgt=1.26%; rhoNL=1.20448; D(0)=0.15078 LONE 4 1 10 2 END BOND S 1 2 S 1 11 S 1 12 S 1 13 D 2 3 S 2 10 S 3 5 S 3 10 S 6 7 S 6 8 S 6 9 END END STR ! Wgt=1.26%; rhoNL=1.20448; D(0)=0.15078 LONE 5 1 10 2 END BOND S 1 11 S 1 12 S 1 13 D 2 3 S 2 6 S 2 10 S 3 4 S 3 10 S 6 7 S 6 8 S 6 9 END END STR ! Wgt=1.06%; rhoNL=1.11635; D(0)=0.14516 LONE 3 1 10 2 END BOND S 1 2 S 1 11 S 1 12 S 1 13 D 2 6 S 2 10 S 3 4 S 3 5 S 3 10 S 6 7 S 6 8 END END STR ! Wgt=1.06%; rhoNL=1.11635; D(0)=0.14516 LONE 3 1 10 2 END BOND D 1 2 S 1 11 S 1 13 S 2 6 S 2 10 S 3 4 S 3 5 S 3 10 S 6 7 S 6 8 S 6 9 END END STR ! Wgt=1.02%; rhoNL=1.08728; D(0)=0.14326 LONE 1 1 10 2 END BOND S 1 11 S 1 12 S 1 13 S 2 3 D 2 6 S 2 10 S 3 4 S 3 5 S 3 10 S 6 7 S 6 9 END END STR ! Wgt=1.02%; rhoNL=1.08728; D(0)=0.14326 LONE 6 1 10 2 END BOND D 1 2 S 1 11 S 1 12 S 2 3 S 2 10 S 3 4 S 3 5 S 3 10 S 6 7 S 6 8 S 6 9 END END $END NBO analysis completed in 2.51 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-13362/509999/Gau-15245.EUF" Read unf file /scratch/webmo-13362/509999/Gau-15245.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C4H8Br primary 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= -2728.90413370 dipole= -1.186256835350 -0.025909121369 0.000000000000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-10\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 primary radical Cs\\0,2\C\C,1,1.519452636\C,2,1.428104008, 1,116.5985007\H,3,1.0852677,2,120.7477991,1,24.80478938,0\H,3,1.085267 7,2,120.7477991,1,-165.5021867,0\C,2,1.519452636,1,114.722281,3,-141.4 257622,0\H,6,1.09894622,2,108.8967852,1,66.3713701,0\H,6,1.092857034,2 ,111.4498601,1,-174.1464191,0\H,6,1.092554516,2,111.2005039,1,-52.8645 3254,0\Br,2,2.232434857,1,102.7048432,3,107.9646745,0\H,1,1.09894622,2 ,108.8967852,3,75.05439213,0\H,1,1.092554516,2,111.2005039,3,-165.7097 052,0\H,1,1.092857034,2,111.4498601,3,-44.42781864,0\\Version=ES64L-G1 6RevC.01\State=2-A'\HF=-2728.9041337\S2=0.762805\S2-1=0.\S2A=0.750055\ RMSD=5.039e-09\Dipole=0.3773961,-1.0969905,-0.2491195\Quadrupole=0.488 5792,-0.7283014,0.2397222,0.1472613,0.1553218,-0.3352609\PG=CS [SG(C2B r1),X(C2H8)]\\@ The archive entry for this job was punched. I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 0 hours 1 minutes 50.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 10.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Jul 26 10:01:15 2020.