Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/533321/Gau-31413.inp" -scrdir="/scratch/webmo-13362/533321/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 31414. 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 14-Oct-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; ------------------------------------------ C4H8Br(+1) S,S-bromonium of trans-2-butene ------------------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C H 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 Br 1 B4 2 A3 3 D2 0 C 3 B5 1 A4 2 D3 0 H 6 B6 3 A5 1 D4 0 H 6 B7 3 A6 1 D5 0 H 6 B8 3 A7 1 D6 0 C 1 B9 2 A8 3 D7 0 H 10 B10 1 A9 2 D8 0 H 10 B11 1 A10 2 D9 0 H 10 B12 1 A11 2 D10 0 Variables: B1 1.08976 B2 1.46376 B3 1.08976 B4 2.11022 B5 1.49183 B6 1.09266 B7 1.1011 B8 1.09301 B9 1.49183 B10 1.09301 B11 1.09266 B12 1.1011 A1 115.8602 A2 115.8602 A3 104.04843 A4 123.37959 A5 112.8735 A6 106.60586 A7 111.39293 A8 117.31519 A9 111.39293 A10 112.8735 A11 106.60586 D1 167.55732 D2 -73.97745 D3 9.11449 D4 -27.73189 D5 91.33977 D6 -152.06419 D7 159.79836 D8 49.78282 D9 174.11512 D10 -66.81322 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089762 3 6 0 1.317179 0.000000 -0.638457 4 1 0 1.327225 -0.211290 -1.707493 5 35 0 0.565034 1.967585 -0.512240 6 6 0 2.592272 -0.197336 0.110380 7 1 0 2.529202 0.131377 1.150512 8 1 0 2.801040 -1.278380 0.096921 9 1 0 3.428553 0.299043 -0.388534 10 6 0 -1.243946 -0.457724 -0.684580 11 1 0 -2.127739 0.045136 -0.283686 12 1 0 -1.202461 -0.332472 -1.769243 13 1 0 -1.350309 -1.530386 -0.459852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089762 0.000000 3 C 1.463758 2.172948 0.000000 4 H 2.172948 3.103354 1.089762 0.000000 5 Br 2.110223 2.599435 2.110223 2.599435 0.000000 6 C 2.602114 2.778130 1.491832 2.214769 3.030550 7 H 2.781690 2.533340 2.164872 3.119352 3.161385 8 H 3.080499 3.235091 2.092100 2.562561 3.988369 9 H 3.463432 3.745632 2.147042 2.532917 3.316485 10 C 1.491832 2.214769 2.602114 2.778130 3.030550 11 H 2.147042 2.532917 3.463432 3.745632 3.316485 12 H 2.164872 3.119352 2.781690 2.533340 3.161385 13 H 2.092100 2.562561 3.080499 3.235091 3.988369 6 7 8 9 10 6 C 0.000000 7 H 1.092659 0.000000 8 H 1.101100 1.780832 0.000000 9 H 1.093011 1.790421 1.765701 0.000000 10 C 3.926364 4.236891 4.200731 4.742635 0.000000 11 H 4.742635 4.873547 5.117560 5.563078 1.093011 12 H 4.236891 4.760822 4.517226 4.873547 1.092659 13 H 4.200731 4.517226 4.196094 5.117560 1.101100 11 12 13 11 H 0.000000 12 H 1.790421 0.000000 13 H 1.765701 1.780832 0.000000 Stoichiometry C4H8Br(1+) Framework group C2[C2(Br),X(C4H8)] Deg. of freedom 17 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.731879 -0.931728 2 1 0 -0.974859 1.207208 -1.037999 3 6 0 0.000000 -0.731879 -0.931728 4 1 0 0.974859 -1.207208 -1.037999 5 35 0 0.000000 0.000000 1.047513 6 6 0 -1.201387 -1.552660 -1.261198 7 1 0 -2.140123 -1.042224 -1.032871 8 1 0 -1.162718 -1.746393 -2.344431 9 1 0 -1.171488 -2.522811 -0.758619 10 6 0 1.201387 1.552660 -1.261198 11 1 0 1.171488 2.522811 -0.758619 12 1 0 2.140123 1.042224 -1.032871 13 1 0 1.162718 1.746393 -2.344431 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4592372 2.9484664 1.7229210 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 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 **** 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 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 **** 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 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 0 S 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 56 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted cartesian basis functions of B symmetry. There are 56 symmetry adapted basis functions of A symmetry. There are 50 symmetry adapted basis functions of B symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 339.0209146195 Hartrees. NAtoms= 13 NActive= 13 NUniq= 7 SFac= 3.45D+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= 7.41D-04 NBF= 56 50 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 56 50 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: Occupied (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) Virtual (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=27267710. 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. EnCoef did 100 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2728.65417075 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0064 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Virtual (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.15115 -62.11298 -56.63339 -56.63018 -56.62866 Alpha occ. eigenvalues -- -10.48518 -10.48483 -10.38235 -10.38235 -8.82392 Alpha occ. eigenvalues -- -6.77802 -6.76701 -6.76182 -2.89386 -2.89180 Alpha occ. eigenvalues -- -2.88763 -2.87886 -2.87848 -1.09677 -0.95578 Alpha occ. eigenvalues -- -0.95313 -0.85454 -0.79665 -0.68065 -0.67135 Alpha occ. eigenvalues -- -0.64433 -0.61385 -0.59030 -0.58432 -0.57607 Alpha occ. eigenvalues -- -0.54405 -0.52553 -0.50365 Alpha virt. eigenvalues -- -0.27097 -0.24554 -0.08104 -0.08061 -0.05528 Alpha virt. eigenvalues -- -0.03132 -0.02387 -0.01036 -0.00432 0.00475 Alpha virt. eigenvalues -- 0.01149 0.07856 0.09711 0.11605 0.19531 Alpha virt. eigenvalues -- 0.21389 0.22186 0.24050 0.26871 0.28526 Alpha virt. eigenvalues -- 0.29336 0.31665 0.32367 0.33271 0.39564 Alpha virt. eigenvalues -- 0.46319 0.46699 0.51081 0.52694 0.54931 Alpha virt. eigenvalues -- 0.60795 0.61719 0.62343 0.66969 0.67783 Alpha virt. eigenvalues -- 0.70827 0.71881 0.72231 0.74907 0.77275 Alpha virt. eigenvalues -- 0.77350 0.84908 1.00051 1.06089 1.11285 Alpha virt. eigenvalues -- 1.24245 1.28383 1.30330 1.36442 1.48088 Alpha virt. eigenvalues -- 1.56769 1.66555 1.68730 1.70525 1.75380 Alpha virt. eigenvalues -- 1.75874 1.91573 1.96597 2.01239 2.03803 Alpha virt. eigenvalues -- 2.08469 2.10790 2.16350 2.19782 2.40092 Alpha virt. eigenvalues -- 2.48114 2.55731 3.91614 4.00706 4.18702 Alpha virt. eigenvalues -- 4.23219 8.41791 73.42589 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -483.15115 -62.11298 -56.63339 -56.63018 -56.62866 1 1 C 1S 0.00001 0.00006 0.00035 -0.00029 -0.00006 2 2S 0.00019 0.00165 0.00150 -0.00142 -0.00030 3 2PX 0.00002 0.00020 0.00017 -0.00015 -0.00011 4 2PY 0.00003 0.00022 -0.00057 -0.00003 0.00001 5 2PZ -0.00018 -0.00157 0.00052 -0.00020 -0.00017 6 3S -0.00007 -0.00062 -0.00382 0.01096 0.00247 7 3PX -0.00058 -0.00504 -0.00426 0.00170 0.00077 8 3PY -0.00014 -0.00124 0.00008 -0.00531 -0.00037 9 3PZ 0.00024 0.00207 -0.00010 0.00060 0.00096 10 4XX -0.00005 -0.00044 0.00108 -0.00053 0.00002 11 4YY -0.00005 -0.00038 0.00048 0.00006 0.00001 12 4ZZ -0.00024 -0.00205 0.00011 -0.00044 -0.00013 13 4XY -0.00002 -0.00017 0.00000 0.00013 0.00010 14 4XZ -0.00001 -0.00009 -0.00008 0.00002 -0.00008 15 4YZ 0.00009 0.00076 0.00034 -0.00035 -0.00003 16 2 H 1S -0.00005 -0.00041 -0.00057 0.00006 -0.00021 17 2S 0.00005 0.00042 0.00009 -0.00010 0.00096 18 3 C 1S 0.00001 0.00006 0.00035 0.00029 0.00006 19 2S 0.00019 0.00165 0.00150 0.00142 0.00030 20 2PX -0.00002 -0.00020 -0.00017 -0.00015 -0.00011 21 2PY -0.00003 -0.00022 0.00057 -0.00003 0.00001 22 2PZ -0.00018 -0.00157 0.00052 0.00020 0.00017 23 3S -0.00007 -0.00062 -0.00382 -0.01096 -0.00247 24 3PX 0.00058 0.00504 0.00426 0.00170 0.00077 25 3PY 0.00014 0.00124 -0.00008 -0.00531 -0.00037 26 3PZ 0.00024 0.00207 -0.00010 -0.00060 -0.00096 27 4XX -0.00005 -0.00044 0.00108 0.00053 -0.00002 28 4YY -0.00005 -0.00038 0.00048 -0.00006 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0.41163 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.41460 91 3S -0.03364 0.23071 0.00000 0.00000 0.00000 92 3PX 0.00000 0.00000 0.08642 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.10911 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.11551 95 4XX -0.00137 -0.00194 0.00000 0.00000 0.00000 96 4YY -0.00147 -0.00023 0.00000 0.00000 0.00000 97 4ZZ -0.00149 0.00006 0.00000 0.00000 0.00000 98 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S -0.00180 0.02921 0.00011 0.07727 0.02125 102 2S -0.00069 0.01165 0.00005 0.03795 0.01049 103 12 H 1S -0.00180 0.02876 0.07186 0.02240 0.00450 104 2S -0.00070 0.01097 0.03703 0.01166 0.00231 105 13 H 1S -0.00165 0.02688 0.00013 0.00295 0.09296 106 2S -0.00040 0.00845 0.00006 0.00149 0.04846 91 92 93 94 95 91 3S 0.29938 92 3PX 0.00000 0.06209 93 3PY 0.00000 0.00000 0.09418 94 3PZ 0.00000 0.00000 0.00000 0.10201 95 4XX -0.00126 0.00000 0.00000 0.00000 0.00125 96 4YY 0.00060 0.00000 0.00000 0.00000 -0.00004 97 4ZZ 0.00126 0.00000 0.00000 0.00000 -0.00021 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00000 101 11 H 1S 0.04200 0.00016 0.05205 0.01533 -0.00091 102 2S 0.02070 0.00012 0.03964 0.01186 -0.00185 103 12 H 1S 0.04639 0.04314 0.01807 0.00331 0.00289 104 2S 0.02520 0.03483 0.01474 0.00276 0.00266 105 13 H 1S 0.03939 0.00024 0.00140 0.06457 -0.00083 106 2S 0.01392 0.00019 0.00117 0.05186 -0.00179 96 97 98 99 100 96 4YY 0.00101 97 4ZZ -0.00012 0.00162 98 4XY 0.00000 0.00000 0.00114 99 4XZ -0.00000 0.00000 -0.00000 0.00031 100 4YZ 0.00000 -0.00000 -0.00000 0.00000 0.00065 101 11 H 1S 0.00389 -0.00027 0.00003 0.00001 0.00250 102 2S 0.00300 -0.00051 0.00000 0.00000 0.00041 103 12 H 1S -0.00024 -0.00078 0.00274 0.00046 0.00019 104 2S -0.00052 -0.00159 0.00045 0.00007 0.00004 105 13 H 1S -0.00086 0.00675 0.00000 0.00007 0.00027 106 2S -0.00184 0.00477 0.00000 0.00001 0.00006 101 102 103 104 105 101 11 H 1S 0.20686 102 2S 0.08231 0.08433 103 12 H 1S -0.00039 -0.00464 0.20836 104 2S -0.00514 -0.01110 0.08687 0.09346 105 13 H 1S -0.00030 -0.00424 -0.00034 -0.00465 0.20514 106 2S -0.00473 -0.01026 -0.00473 -0.01020 0.08489 106 106 2S 0.09198 Gross orbital populations: 1 1 1 C 1S 1.99255 2 2S 0.73347 3 2PX 0.80529 4 2PY 0.75871 5 2PZ 0.40226 6 3S 0.63496 7 3PX 0.31881 8 3PY 0.17036 9 3PZ 0.25369 10 4XX 0.00927 11 4YY 0.00372 12 4ZZ -0.01489 13 4XY 0.01145 14 4XZ 0.00383 15 4YZ 0.00755 16 2 H 1S 0.51651 17 2S 0.21210 18 3 C 1S 1.99255 19 2S 0.73347 20 2PX 0.80529 21 2PY 0.75871 22 2PZ 0.40226 23 3S 0.63496 24 3PX 0.31881 25 3PY 0.17036 26 3PZ 0.25369 27 4XX 0.00927 28 4YY 0.00372 29 4ZZ -0.01489 30 4XY 0.01145 31 4XZ 0.00383 32 4YZ 0.00755 33 4 H 1S 0.51651 34 2S 0.21210 35 5 Br 1S 2.00266 36 2S 2.18492 37 3S 0.74331 38 4S 1.66819 39 5S 1.23691 40 6S 0.75344 41 7PX 1.99753 42 7PY 1.99718 43 7PZ 1.99644 44 8PX 1.99462 45 8PY 1.99338 46 8PZ 1.99075 47 9PX 1.11189 48 9PY 0.97610 49 9PZ 0.71682 50 10PX 0.87012 51 10PY 0.69758 52 10PZ 0.41187 53 11XX 1.05617 54 11YY 1.05636 55 11ZZ 1.05645 56 11XY 1.99109 57 11XZ 1.99077 58 11YZ 1.99055 59 12XX 0.05548 60 12YY 0.06746 61 12ZZ 0.12826 62 12XY 0.01145 63 12XZ 0.01773 64 12YZ 0.02690 65 6 C 1S 1.99182 66 2S 0.67864 67 2PX 0.69566 68 2PY 0.73003 69 2PZ 0.73076 70 3S 0.65884 71 3PX 0.26192 72 3PY 0.33411 73 3PZ 0.37029 74 4XX 0.00171 75 4YY 0.00333 76 4ZZ 0.00661 77 4XY 0.00904 78 4XZ 0.00243 79 4YZ 0.00482 80 7 H 1S 0.51790 81 2S 0.26497 82 8 H 1S 0.50742 83 2S 0.25269 84 9 H 1S 0.51392 85 2S 0.24724 86 10 C 1S 1.99182 87 2S 0.67864 88 2PX 0.69566 89 2PY 0.73003 90 2PZ 0.73076 91 3S 0.65884 92 3PX 0.26192 93 3PY 0.33411 94 3PZ 0.37029 95 4XX 0.00171 96 4YY 0.00333 97 4ZZ 0.00661 98 4XY 0.00904 99 4XZ 0.00243 100 4YZ 0.00482 101 11 H 1S 0.51392 102 2S 0.24724 103 12 H 1S 0.51790 104 2S 0.26497 105 13 H 1S 0.50742 106 2S 0.25269 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.102791 0.369554 0.302308 -0.040776 0.128970 -0.035774 2 H 0.369554 0.439673 -0.040776 0.002719 -0.018893 -0.000022 3 C 0.302308 -0.040776 5.102791 0.369554 0.128970 0.352776 4 H -0.040776 0.002719 0.369554 0.439673 -0.018893 -0.026714 5 Br 0.128970 -0.018893 0.128970 -0.018893 34.640279 -0.032876 6 C -0.035774 -0.000022 0.352776 -0.026714 -0.032876 5.106186 7 H -0.004241 0.003089 -0.035366 0.003188 -0.000107 0.381783 8 H -0.001973 0.000056 -0.026252 -0.001073 0.003221 0.358690 9 H 0.003600 0.000054 -0.024574 -0.002240 -0.004249 0.373656 10 C 0.352776 -0.026714 -0.035774 -0.000022 -0.032876 0.002246 11 H -0.024574 -0.002240 0.003600 0.000054 -0.004249 -0.000087 12 H -0.035366 0.003188 -0.004241 0.003089 -0.000107 0.000155 13 H -0.026252 -0.001073 -0.001973 0.000056 0.003221 -0.000017 7 8 9 10 11 12 1 C -0.004241 -0.001973 0.003600 0.352776 -0.024574 -0.035366 2 H 0.003089 0.000056 0.000054 -0.026714 -0.002240 0.003188 3 C -0.035366 -0.026252 -0.024574 -0.035774 0.003600 -0.004241 4 H 0.003188 -0.001073 -0.002240 -0.000022 0.000054 0.003089 5 Br -0.000107 0.003221 -0.004249 -0.032876 -0.004249 -0.000107 6 C 0.381783 0.358690 0.373656 0.002246 -0.000087 0.000155 7 H 0.475557 -0.019922 -0.021271 0.000155 0.000001 0.000002 8 H -0.019922 0.466903 -0.019526 -0.000017 -0.000002 -0.000000 9 H -0.021271 -0.019526 0.455802 -0.000087 0.000002 0.000001 10 C 0.000155 -0.000017 -0.000087 5.106186 0.373656 0.381783 11 H 0.000001 -0.000002 0.000002 0.373656 0.455802 -0.021271 12 H 0.000002 -0.000000 0.000001 0.381783 -0.021271 0.475557 13 H -0.000000 0.000002 -0.000002 0.358690 -0.019526 -0.019922 13 1 C -0.026252 2 H -0.001073 3 C -0.001973 4 H 0.000056 5 Br 0.003221 6 C -0.000017 7 H -0.000000 8 H 0.000002 9 H -0.000002 10 C 0.358690 11 H -0.019526 12 H -0.019922 13 H 0.466903 Mulliken charges: 1 1 C -0.091042 2 H 0.271386 3 C -0.091042 4 H 0.271386 5 Br 0.207590 6 C -0.480001 7 H 0.217132 8 H 0.239893 9 H 0.238836 10 C -0.480001 11 H 0.238836 12 H 0.217132 13 H 0.239893 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.180344 3 C 0.180344 5 Br 0.207590 6 C 0.215861 10 C 0.215861 Electronic spatial extent (au): = 708.1291 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.5761 Tot= 3.5761 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7761 YY= -32.0424 ZZ= -31.3376 XY= 3.1546 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3907 YY= 1.3430 ZZ= 2.0478 XY= 3.1546 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 24.5241 XYY= 0.0000 XXY= 0.0000 XXZ= 2.9552 XZZ= 0.0000 YZZ= -0.0000 YYZ= -0.7182 XYZ= -4.7233 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -175.8151 YYYY= -265.4567 ZZZZ= -311.0103 XXXY= -74.0161 XXXZ= -0.0000 YYYX= -62.3855 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -71.5643 XXZZ= -85.0864 YYZZ= -92.6101 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -17.0782 N-N= 3.390209146195D+02 E-N=-7.159075997202D+03 KE= 2.711364003688D+03 Symmetry A KE= 1.967257021080D+03 Symmetry B KE= 7.441069826079D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -483.151153 583.652381 2 O -62.112983 119.566231 3 O -56.633392 117.123906 4 O -56.630181 117.140681 5 O -56.628657 117.146146 6 O -10.485184 15.884990 7 O -10.484835 15.890594 8 O -10.382348 15.880555 9 O -10.382348 15.880694 10 O -8.823920 27.617561 11 O -6.778025 26.127648 12 O -6.767008 26.145109 13 O -6.761818 26.151005 14 O -2.893858 21.388058 15 O -2.891800 21.392661 16 O -2.887632 21.398910 17 O -2.878859 21.405838 18 O -2.878481 21.405540 19 O -1.096770 2.011579 20 O -0.955776 3.010090 21 O -0.953133 1.422595 22 O -0.854538 1.792854 23 O -0.796646 1.221491 24 O -0.680649 1.269806 25 O -0.671354 1.245752 26 O -0.644331 1.385709 27 O -0.613855 1.107888 28 O -0.590299 1.335410 29 O -0.584323 1.097089 30 O -0.576073 1.147352 31 O -0.544052 1.623002 32 O -0.525527 2.265152 33 O -0.503648 2.547725 34 V -0.270971 2.457681 35 V -0.245545 1.817812 36 V -0.081038 0.943746 37 V -0.080608 1.010835 38 V -0.055284 1.071529 39 V -0.031317 1.080501 40 V -0.023871 1.443521 41 V -0.010356 0.983590 42 V -0.004319 0.978351 43 V 0.004747 1.009057 44 V 0.011494 1.565911 45 V 0.078562 1.374423 46 V 0.097108 1.567139 47 V 0.116048 1.566941 48 V 0.195306 1.864605 49 V 0.213891 2.109084 50 V 0.221857 1.969399 51 V 0.240499 2.239438 52 V 0.268708 2.458266 53 V 0.285256 2.413542 54 V 0.293362 2.237857 55 V 0.316650 2.249495 56 V 0.323674 2.909230 57 V 0.332714 1.796915 58 V 0.395642 2.203005 59 V 0.463190 2.364145 60 V 0.466989 2.389690 61 V 0.510812 2.559459 62 V 0.526939 2.207992 63 V 0.549313 2.180595 64 V 0.607948 2.625909 65 V 0.617190 2.767458 66 V 0.623431 2.384068 67 V 0.669695 2.721720 68 V 0.677825 2.627044 69 V 0.708273 2.621725 70 V 0.718809 2.557927 71 V 0.722308 2.363942 72 V 0.749067 2.391818 73 V 0.772753 2.765606 74 V 0.773504 2.725049 75 V 0.849076 2.114983 76 V 1.000510 2.537214 77 V 1.060891 2.281004 78 V 1.112855 2.410435 79 V 1.242447 2.625816 80 V 1.283835 2.687924 81 V 1.303304 4.419829 82 V 1.364424 3.687889 83 V 1.480877 3.496255 84 V 1.567687 3.086759 85 V 1.665546 3.329728 86 V 1.687303 3.258306 87 V 1.705252 3.519298 88 V 1.753797 3.193530 89 V 1.758740 3.515536 90 V 1.915730 3.426726 91 V 1.965975 3.535849 92 V 2.012392 3.627242 93 V 2.038034 3.711542 94 V 2.084689 3.655814 95 V 2.107904 3.686001 96 V 2.163497 3.755263 97 V 2.197818 3.839914 98 V 2.400922 4.287205 99 V 2.481136 4.428149 100 V 2.557314 4.492867 101 V 3.916138 10.279393 102 V 4.007058 10.283422 103 V 4.187023 10.405661 104 V 4.232193 10.276376 105 V 8.417909 33.392134 106 V 73.425886 339.273348 Total kinetic energy from orbitals= 2.711364003688D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/533321/Gau-31414.EIn" output file "/scratch/webmo-13362/533321/Gau-31414.EOu" message file "/scratch/webmo-13362/533321/Gau-31414.EMs" fchk file "/scratch/webmo-13362/533321/Gau-31414.EFC" mat. el file "/scratch/webmo-13362/533321/Gau-31414.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/533321/Gau-31414.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 26 to matrix element file. Write BOND TYPES from file 0 offset 0 length 26 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 ALPHA MO COEFFICIENTS from file 10524 offset 0 length 11236 to matrix element file. Write ALPHA 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 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. 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(+1) S,S-bromonium of trans-2-butene NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.48497 2 C 1 s Val( 2s) 1.06099 -0.44390 3 C 1 s Ryd( 3s) 0.00252 0.91324 4 C 1 s Ryd( 4s) 0.00005 4.08433 5 C 1 px Val( 2p) 1.23140 -0.32043 6 C 1 px Ryd( 3p) 0.00469 0.67382 7 C 1 py Val( 2p) 1.08154 -0.29987 8 C 1 py Ryd( 3p) 0.00336 0.44933 9 C 1 pz Val( 2p) 0.73648 -0.37127 10 C 1 pz Ryd( 3p) 0.00324 0.44786 11 C 1 dxy Ryd( 3d) 0.00099 1.98252 12 C 1 dxz Ryd( 3d) 0.00049 1.59607 13 C 1 dyz Ryd( 3d) 0.00150 1.64731 14 C 1 dx2y2 Ryd( 3d) 0.00168 2.00800 15 C 1 dz2 Ryd( 3d) 0.00180 1.84702 16 H 2 s Val( 1s) 0.69273 -0.07438 17 H 2 s Ryd( 2s) 0.00114 0.39021 18 C 3 s Cor( 1s) 1.99999 -10.48497 19 C 3 s Val( 2s) 1.06099 -0.44390 20 C 3 s Ryd( 3s) 0.00252 0.91324 21 C 3 s Ryd( 4s) 0.00005 4.08433 22 C 3 px Val( 2p) 1.23140 -0.32043 23 C 3 px Ryd( 3p) 0.00469 0.67382 24 C 3 py Val( 2p) 1.08154 -0.29987 25 C 3 py Ryd( 3p) 0.00336 0.44933 26 C 3 pz Val( 2p) 0.73648 -0.37127 27 C 3 pz Ryd( 3p) 0.00324 0.44786 28 C 3 dxy Ryd( 3d) 0.00099 1.98252 29 C 3 dxz Ryd( 3d) 0.00049 1.59607 30 C 3 dyz Ryd( 3d) 0.00150 1.64731 31 C 3 dx2y2 Ryd( 3d) 0.00168 2.00800 32 C 3 dz2 Ryd( 3d) 0.00180 1.84702 33 H 4 s Val( 1s) 0.69273 -0.07438 34 H 4 s Ryd( 2s) 0.00114 0.39021 35 Br 5 s Cor( 1s) 2.00000 -475.36076 36 Br 5 s Cor( 2s) 2.00000 -50.79579 37 Br 5 s Cor( 3s) 1.99989 -27.88085 38 Br 5 s Val( 4s) 1.90434 -0.96848 39 Br 5 s Ryd( 5s) 0.00105 0.42212 40 Br 5 s Ryd( 6s) 0.00004 1.53702 41 Br 5 s Ryd( 7s) 0.00000 35.17897 42 Br 5 s Ryd( 8s) 0.00000 46.21066 43 Br 5 px Cor( 3p) 2.00000 -23.62211 44 Br 5 px Cor( 2p) 1.99999 -39.76816 45 Br 5 px Val( 4p) 1.98261 -0.50619 46 Br 5 px Ryd( 5p) 0.00100 0.36667 47 Br 5 py Cor( 3p) 2.00000 -23.62668 48 Br 5 py Cor( 2p) 1.99999 -39.77019 49 Br 5 py Val( 4p) 1.65337 -0.49006 50 Br 5 py Ryd( 5p) 0.00059 0.35526 51 Br 5 pz Cor( 3p) 2.00000 -23.63633 52 Br 5 pz Cor( 2p) 1.99998 -39.77447 53 Br 5 pz Val( 4p) 1.07791 -0.45991 54 Br 5 pz Ryd( 5p) 0.00142 0.44776 55 Br 5 dxy Cor( 3d) 2.00000 -2.87886 56 Br 5 dxy Ryd( 4d) 0.00028 0.39244 57 Br 5 dxz Cor( 3d) 2.00000 -2.88765 58 Br 5 dxz Ryd( 4d) 0.00205 0.42671 59 Br 5 dyz Cor( 3d) 1.99999 -2.89180 60 Br 5 dyz Ryd( 4d) 0.00274 0.71063 61 Br 5 dx2y2 Cor( 3d) 2.00000 -2.87885 62 Br 5 dx2y2 Ryd( 4d) 0.00026 0.31663 63 Br 5 dz2 Cor( 3d) 1.99999 -2.89349 64 Br 5 dz2 Ryd( 4d) 0.00713 0.73085 65 C 6 s Cor( 1s) 1.99999 -10.38231 66 C 6 s Val( 2s) 1.12014 -0.39337 67 C 6 s Ryd( 3s) 0.00071 1.05101 68 C 6 s Ryd( 4s) 0.00002 4.05252 69 C 6 px Val( 2p) 1.12903 -0.26559 70 C 6 px Ryd( 3p) 0.00244 0.40721 71 C 6 py Val( 2p) 1.22034 -0.27981 72 C 6 py Ryd( 3p) 0.00391 0.44514 73 C 6 pz Val( 2p) 1.25078 -0.29254 74 C 6 pz Ryd( 3p) 0.00175 0.44032 75 C 6 dxy Ryd( 3d) 0.00111 1.95579 76 C 6 dxz Ryd( 3d) 0.00032 1.65206 77 C 6 dyz Ryd( 3d) 0.00070 1.80269 78 C 6 dx2y2 Ryd( 3d) 0.00065 1.85280 79 C 6 dz2 Ryd( 3d) 0.00144 1.97123 80 H 7 s Val( 1s) 0.72352 -0.06808 81 H 7 s Ryd( 2s) 0.00069 0.49094 82 H 8 s Val( 1s) 0.69598 -0.07572 83 H 8 s Ryd( 2s) 0.00061 0.48998 84 H 9 s Val( 1s) 0.70343 -0.05635 85 H 9 s Ryd( 2s) 0.00054 0.48214 86 C 10 s Cor( 1s) 1.99999 -10.38231 87 C 10 s Val( 2s) 1.12014 -0.39337 88 C 10 s Ryd( 3s) 0.00071 1.05101 89 C 10 s Ryd( 4s) 0.00002 4.05252 90 C 10 px Val( 2p) 1.12903 -0.26559 91 C 10 px Ryd( 3p) 0.00244 0.40721 92 C 10 py Val( 2p) 1.22034 -0.27981 93 C 10 py Ryd( 3p) 0.00391 0.44514 94 C 10 pz Val( 2p) 1.25078 -0.29254 95 C 10 pz Ryd( 3p) 0.00175 0.44032 96 C 10 dxy Ryd( 3d) 0.00111 1.95579 97 C 10 dxz Ryd( 3d) 0.00032 1.65206 98 C 10 dyz Ryd( 3d) 0.00070 1.80269 99 C 10 dx2y2 Ryd( 3d) 0.00065 1.85280 100 C 10 dz2 Ryd( 3d) 0.00144 1.97123 101 H 11 s Val( 1s) 0.70343 -0.05635 102 H 11 s Ryd( 2s) 0.00054 0.48214 103 H 12 s Val( 1s) 0.72352 -0.06808 104 H 12 s Ryd( 2s) 0.00069 0.49094 105 H 13 s Val( 1s) 0.69598 -0.07572 106 H 13 s Ryd( 2s) 0.00061 0.48998 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.13073 1.99999 4.11041 0.02033 6.13073 H 2 0.30613 0.00000 0.69273 0.00114 0.69387 C 3 -0.13073 1.99999 4.11041 0.02033 6.13073 H 4 0.30613 0.00000 0.69273 0.00114 0.69387 Br 5 0.36539 27.99983 6.61823 0.01655 34.63461 C 6 -0.73333 1.99999 4.72029 0.01304 6.73333 H 7 0.27579 0.00000 0.72352 0.00069 0.72421 H 8 0.30341 0.00000 0.69598 0.00061 0.69659 H 9 0.29603 0.00000 0.70343 0.00054 0.70397 C 10 -0.73333 1.99999 4.72029 0.01304 6.73333 H 11 0.29603 0.00000 0.70343 0.00054 0.70397 H 12 0.27579 0.00000 0.72352 0.00069 0.72421 H 13 0.30341 0.00000 0.69598 0.00061 0.69659 ==================================================================== * Total * 1.00000 35.99980 29.91094 0.08926 66.00000 Natural Population --------------------------------------------------------- Core 35.99980 ( 99.9995% of 36) Valence 29.91094 ( 99.7031% of 30) Natural Minimal Basis 65.91074 ( 99.8648% of 66) Natural Rydberg Basis 0.08926 ( 0.1352% of 66) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.06)2p( 3.05)3p( 0.01)3d( 0.01) H 2 1s( 0.69) C 3 [core]2s( 1.06)2p( 3.05)3p( 0.01)3d( 0.01) H 4 1s( 0.69) Br 5 [core]4s( 1.90)4p( 4.71)4d( 0.01) C 6 [core]2s( 1.12)2p( 3.60)3p( 0.01) H 7 1s( 0.72) H 8 1s( 0.70) H 9 1s( 0.70) C 10 [core]2s( 1.12)2p( 3.60)3p( 0.01) H 11 1s( 0.70) H 12 1s( 0.72) H 13 1s( 0.70) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 65.56602 0.43398 18 13 0 2 0 2 2 2 1.65 64.37334 1.62666 18 11 0 4 1 2 3 2 1.56 64.36901 1.63099 18 11 0 4 1 2 4 2 1.55 64.93628 1.06372 18 12 0 3 0 2 5 2 1.90 65.56602 0.43398 18 13 0 2 0 2 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 35.99980 ( 99.999% of 36) Valence Lewis 29.56622 ( 98.554% of 30) ================== ============================= Total Lewis 65.56602 ( 99.342% of 66) ----------------------------------------------------- Valence non-Lewis 0.38468 ( 0.583% of 66) Rydberg non-Lewis 0.04930 ( 0.075% of 66) ================== ============================= Total non-Lewis 0.43398 ( 0.658% of 66) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99999) CR ( 1) C 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 3. (2.00000) CR ( 1)Br 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 2)Br 5 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99989) CR ( 3)Br 5 s(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 4)Br 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99999) CR ( 5)Br 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 6)Br 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99999) CR ( 7)Br 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 8)Br 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99998) CR ( 9)Br 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR (10)Br 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (2.00000) CR (11)Br 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99999) CR (12)Br 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (2.00000) CR (13)Br 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 16. (1.99999) CR (14)Br 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 17. (1.99999) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99999) CR ( 1) C 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 19. (1.99732) LP ( 1)Br 5 s( 90.80%)p 0.10( 9.20%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.9529 0.0033 0.0004 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3032 -0.0040 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.0000 0.0023 20. (1.98462) LP ( 2)Br 5 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0169 0.0000 0.0000 0.0158 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0261 0.0000 -0.0013 0.0000 0.0000 0.0000 0.0000 21. (1.98317) BD ( 1) C 1- H 2 ( 65.63%) 0.8101* C 1 s( 29.20%)p 2.42( 70.71%)d 0.00( 0.09%) 0.0000 0.5403 0.0073 0.0019 -0.7482 0.0149 0.3735 0.0147 -0.0863 -0.0045 -0.0178 0.0015 -0.0007 0.0178 -0.0174 ( 34.37%) 0.5862* H 2 s(100.00%) 1.0000 0.0040 22. (1.98724) BD ( 1) C 1- C 3 ( 50.00%) 0.7071* C 1 s( 31.18%)p 2.20( 68.72%)d 0.00( 0.10%) 0.0000 0.5583 -0.0127 -0.0011 0.0078 -0.0059 -0.8192 -0.0150 -0.1243 -0.0160 -0.0008 -0.0003 -0.0051 -0.0280 -0.0147 ( 50.00%) 0.7071* C 3 s( 31.18%)p 2.20( 68.72%)d 0.00( 0.10%) 0.0000 0.5583 -0.0127 -0.0011 -0.0078 0.0059 0.8192 0.0150 -0.1243 -0.0160 -0.0008 0.0003 0.0051 -0.0280 -0.0147 23. (1.92187) BD ( 1) C 1-Br 5 ( 33.54%) 0.5791* C 1 s( 4.63%)p20.54( 95.16%)d 0.04( 0.20%) 0.0000 -0.2077 -0.0565 -0.0015 -0.0347 0.0083 0.0064 -0.0205 -0.9732 0.0524 0.0000 -0.0008 0.0217 0.0059 -0.0392 ( 66.46%) 0.8153*Br 5 s( 4.60%)p20.66( 95.03%)d 0.08( 0.37%) 0.0000 0.0000 0.0000 0.2139 -0.0157 -0.0015 0.0004 0.0001 0.0000 0.0000 0.0112 0.0003 0.0000 0.0000 -0.7065 -0.0048 0.0000 0.0000 0.6713 0.0189 0.0000 0.0005 0.0000 -0.0006 0.0000 0.0276 0.0000 0.0081 0.0000 -0.0540 24. (1.98941) BD ( 1) C 1- C 10 ( 53.56%) 0.7318* C 1 s( 35.19%)p 1.84( 64.76%)d 0.00( 0.05%) 0.0000 0.5931 -0.0119 -0.0015 0.6617 -0.0071 0.4326 0.0275 -0.1472 -0.0085 0.0158 -0.0040 -0.0030 0.0092 -0.0129 ( 46.44%) 0.6815* C 10 s( 27.00%)p 2.70( 72.92%)d 0.00( 0.08%) 0.0000 0.5192 -0.0212 0.0010 -0.6727 -0.0201 -0.4751 -0.0100 0.2246 0.0098 0.0217 -0.0087 -0.0058 0.0087 -0.0111 25. (1.98317) BD ( 1) C 3- H 4 ( 65.63%) 0.8101* C 3 s( 29.20%)p 2.42( 70.71%)d 0.00( 0.09%) 0.0000 0.5403 0.0073 0.0019 0.7482 -0.0149 -0.3735 -0.0147 -0.0863 -0.0045 -0.0178 -0.0015 0.0007 0.0178 -0.0174 ( 34.37%) 0.5862* H 4 s(100.00%) 1.0000 0.0040 26. (1.92187) BD ( 1) C 3-Br 5 ( 33.54%) 0.5791* C 3 s( 4.63%)p20.54( 95.16%)d 0.04( 0.20%) 0.0000 -0.2077 -0.0565 -0.0015 0.0347 -0.0083 -0.0064 0.0205 -0.9732 0.0524 0.0000 0.0008 -0.0217 0.0059 -0.0392 ( 66.46%) 0.8153*Br 5 s( 4.60%)p20.66( 95.03%)d 0.08( 0.37%) 0.0000 0.0000 0.0000 0.2139 -0.0157 -0.0015 0.0004 0.0001 0.0000 0.0000 -0.0112 -0.0003 0.0000 0.0000 0.7065 0.0048 0.0000 0.0000 0.6713 0.0189 0.0000 0.0005 0.0000 0.0006 0.0000 -0.0276 0.0000 0.0081 0.0000 -0.0540 27. (1.98941) BD ( 1) C 3- C 6 ( 53.56%) 0.7318* C 3 s( 35.19%)p 1.84( 64.76%)d 0.00( 0.05%) 0.0000 0.5931 -0.0119 -0.0015 -0.6617 0.0071 -0.4326 -0.0275 -0.1472 -0.0085 0.0158 0.0040 0.0030 0.0092 -0.0129 ( 46.44%) 0.6815* C 6 s( 27.00%)p 2.70( 72.92%)d 0.00( 0.08%) 0.0000 0.5192 -0.0212 0.0010 0.6727 0.0201 0.4751 0.0100 0.2246 0.0098 0.0217 0.0087 0.0058 0.0087 -0.0111 28. (1.98661) BD ( 1) C 6- H 7 ( 63.75%) 0.7984* C 6 s( 25.13%)p 2.98( 74.79%)d 0.00( 0.08%) 0.0000 0.5013 0.0057 -0.0001 -0.7376 -0.0082 0.4092 -0.0244 0.1887 -0.0067 -0.0214 -0.0081 0.0080 0.0077 -0.0127 ( 36.25%) 0.6021* H 7 s(100.00%) 1.0000 0.0008 29. (1.94070) BD ( 1) C 6- H 8 ( 64.37%) 0.8023* C 6 s( 23.17%)p 3.31( 76.74%)d 0.00( 0.09%) 0.0000 0.4813 0.0067 -0.0003 0.0235 -0.0181 -0.1496 -0.0100 -0.8625 0.0064 0.0012 -0.0093 0.0044 0.0010 0.0281 ( 35.63%) 0.5969* H 8 s(100.00%) 1.0000 0.0011 30. (1.97676) BD ( 1) C 6- H 9 ( 64.56%) 0.8035* C 6 s( 24.73%)p 3.04( 75.19%)d 0.00( 0.08%) 0.0000 0.4973 0.0033 -0.0004 0.0194 -0.0192 -0.7633 0.0046 0.4104 -0.0086 -0.0052 0.0050 -0.0204 -0.0177 -0.0037 ( 35.44%) 0.5953* H 9 s(100.00%) 1.0000 0.0005 31. (1.97676) BD ( 1) C 10- H 11 ( 64.56%) 0.8035* C 10 s( 24.73%)p 3.04( 75.19%)d 0.00( 0.08%) 0.0000 0.4973 0.0033 -0.0004 -0.0194 0.0192 0.7633 -0.0046 0.4104 -0.0086 -0.0052 -0.0050 0.0204 -0.0177 -0.0037 ( 35.44%) 0.5953* H 11 s(100.00%) 1.0000 0.0005 32. (1.98661) BD ( 1) C 10- H 12 ( 63.75%) 0.7984* C 10 s( 25.13%)p 2.98( 74.79%)d 0.00( 0.08%) 0.0000 0.5013 0.0057 -0.0001 0.7376 0.0082 -0.4092 0.0244 0.1887 -0.0067 -0.0214 0.0081 -0.0080 0.0077 -0.0127 ( 36.25%) 0.6021* H 12 s(100.00%) 1.0000 0.0008 33. (1.94070) BD ( 1) C 10- H 13 ( 64.37%) 0.8023* C 10 s( 23.17%)p 3.31( 76.74%)d 0.00( 0.09%) 0.0000 0.4813 0.0067 -0.0003 -0.0235 0.0181 0.1496 0.0100 -0.8625 0.0064 0.0012 0.0093 -0.0044 0.0010 0.0281 ( 35.63%) 0.5969* H 13 s(100.00%) 1.0000 0.0011 ---------------- non-Lewis ---------------------------------------------------- 34. (0.01702) BD*( 1) C 1- H 2 ( 34.37%) 0.5862* C 1 s( 29.20%)p 2.42( 70.71%)d 0.00( 0.09%) 0.0000 -0.5403 -0.0073 -0.0019 0.7482 -0.0149 -0.3735 -0.0147 0.0863 0.0045 0.0178 -0.0015 0.0007 -0.0178 0.0174 ( 65.63%) -0.8101* H 2 s(100.00%) -1.0000 -0.0040 35. (0.02014) BD*( 1) C 1- C 3 ( 50.00%) 0.7071* C 1 s( 31.18%)p 2.20( 68.72%)d 0.00( 0.10%) 0.0000 0.5583 -0.0127 -0.0011 0.0078 -0.0059 -0.8192 -0.0150 -0.1243 -0.0160 -0.0008 -0.0003 -0.0051 -0.0280 -0.0147 ( 50.00%) -0.7071* C 3 s( 31.18%)p 2.20( 68.72%)d 0.00( 0.10%) 0.0000 0.5583 -0.0127 -0.0011 -0.0078 0.0059 0.8192 0.0150 -0.1243 -0.0160 -0.0008 0.0003 0.0051 -0.0280 -0.0147 36. (0.13850) BD*( 1) C 1-Br 5 ( 66.46%) 0.8153* C 1 s( 4.63%)p20.54( 95.16%)d 0.04( 0.20%) 0.0000 0.2077 0.0565 0.0015 0.0347 -0.0083 -0.0064 0.0205 0.9732 -0.0524 0.0000 0.0008 -0.0217 -0.0059 0.0392 ( 33.54%) -0.5791*Br 5 s( 4.60%)p20.66( 95.03%)d 0.08( 0.37%) 0.0000 0.0000 0.0000 -0.2139 0.0157 0.0015 -0.0004 -0.0001 0.0000 0.0000 -0.0112 -0.0003 0.0000 0.0000 0.7065 0.0048 0.0000 0.0000 -0.6713 -0.0189 0.0000 -0.0005 0.0000 0.0006 0.0000 -0.0276 0.0000 -0.0081 0.0000 0.0540 37. (0.00999) BD*( 1) C 1- C 10 ( 46.44%) 0.6815* C 1 s( 35.19%)p 1.84( 64.76%)d 0.00( 0.05%) 0.0000 0.5931 -0.0119 -0.0015 0.6617 -0.0071 0.4326 0.0275 -0.1472 -0.0085 0.0158 -0.0040 -0.0030 0.0092 -0.0129 ( 53.56%) -0.7318* C 10 s( 27.00%)p 2.70( 72.92%)d 0.00( 0.08%) 0.0000 0.5192 -0.0212 0.0010 -0.6727 -0.0201 -0.4751 -0.0100 0.2246 0.0098 0.0217 -0.0087 -0.0058 0.0087 -0.0111 38. (0.01702) BD*( 1) C 3- H 4 ( 34.37%) 0.5862* C 3 s( 29.20%)p 2.42( 70.71%)d 0.00( 0.09%) 0.0000 -0.5403 -0.0073 -0.0019 -0.7482 0.0149 0.3735 0.0147 0.0863 0.0045 0.0178 0.0015 -0.0007 -0.0178 0.0174 ( 65.63%) -0.8101* H 4 s(100.00%) -1.0000 -0.0040 39. (0.13850) BD*( 1) C 3-Br 5 ( 66.46%) 0.8153* C 3 s( 4.63%)p20.54( 95.16%)d 0.04( 0.20%) 0.0000 0.2077 0.0565 0.0015 -0.0347 0.0083 0.0064 -0.0205 0.9732 -0.0524 0.0000 -0.0008 0.0217 -0.0059 0.0392 ( 33.54%) -0.5791*Br 5 s( 4.60%)p20.66( 95.03%)d 0.08( 0.37%) 0.0000 0.0000 0.0000 -0.2139 0.0157 0.0015 -0.0004 -0.0001 0.0000 0.0000 0.0112 0.0003 0.0000 0.0000 -0.7065 -0.0048 0.0000 0.0000 -0.6713 -0.0189 0.0000 -0.0005 0.0000 -0.0006 0.0000 0.0276 0.0000 -0.0081 0.0000 0.0540 40. (0.00999) BD*( 1) C 3- C 6 ( 46.44%) 0.6815* C 3 s( 35.19%)p 1.84( 64.76%)d 0.00( 0.05%) 0.0000 0.5931 -0.0119 -0.0015 -0.6617 0.0071 -0.4326 -0.0275 -0.1472 -0.0085 0.0158 0.0040 0.0030 0.0092 -0.0129 ( 53.56%) -0.7318* C 6 s( 27.00%)p 2.70( 72.92%)d 0.00( 0.08%) 0.0000 0.5192 -0.0212 0.0010 0.6727 0.0201 0.4751 0.0100 0.2246 0.0098 0.0217 0.0087 0.0058 0.0087 -0.0111 41. (0.00533) BD*( 1) C 6- H 7 ( 36.25%) 0.6021* C 6 s( 25.13%)p 2.98( 74.79%)d 0.00( 0.08%) 0.0000 -0.5013 -0.0057 0.0001 0.7376 0.0082 -0.4092 0.0244 -0.1887 0.0067 0.0214 0.0081 -0.0080 -0.0077 0.0127 ( 63.75%) -0.7984* H 7 s(100.00%) -1.0000 -0.0008 42. (0.00698) BD*( 1) C 6- H 8 ( 35.63%) 0.5969* C 6 s( 23.17%)p 3.31( 76.74%)d 0.00( 0.09%) 0.0000 -0.4813 -0.0067 0.0003 -0.0235 0.0181 0.1496 0.0100 0.8625 -0.0064 -0.0012 0.0093 -0.0044 -0.0010 -0.0281 ( 64.37%) -0.8023* H 8 s(100.00%) -1.0000 -0.0011 43. (0.00445) BD*( 1) C 6- H 9 ( 35.44%) 0.5953* C 6 s( 24.73%)p 3.04( 75.19%)d 0.00( 0.08%) 0.0000 -0.4973 -0.0033 0.0004 -0.0194 0.0192 0.7633 -0.0046 -0.4104 0.0086 0.0052 -0.0050 0.0204 0.0177 0.0037 ( 64.56%) -0.8035* H 9 s(100.00%) -1.0000 -0.0005 44. (0.00445) BD*( 1) C 10- H 11 ( 35.44%) 0.5953* C 10 s( 24.73%)p 3.04( 75.19%)d 0.00( 0.08%) 0.0000 -0.4973 -0.0033 0.0004 0.0194 -0.0192 -0.7633 0.0046 -0.4104 0.0086 0.0052 0.0050 -0.0204 0.0177 0.0037 ( 64.56%) -0.8035* H 11 s(100.00%) -1.0000 -0.0005 45. (0.00533) BD*( 1) C 10- H 12 ( 36.25%) 0.6021* C 10 s( 25.13%)p 2.98( 74.79%)d 0.00( 0.08%) 0.0000 -0.5013 -0.0057 0.0001 -0.7376 -0.0082 0.4092 -0.0244 -0.1887 0.0067 0.0214 -0.0081 0.0080 -0.0077 0.0127 ( 63.75%) -0.7984* H 12 s(100.00%) -1.0000 -0.0008 46. (0.00698) BD*( 1) C 10- H 13 ( 35.63%) 0.5969* C 10 s( 23.17%)p 3.31( 76.74%)d 0.00( 0.09%) 0.0000 -0.4813 -0.0067 0.0003 0.0235 -0.0181 -0.1496 -0.0100 0.8625 -0.0064 -0.0012 -0.0093 0.0044 -0.0010 -0.0281 ( 64.37%) -0.8023* H 13 s(100.00%) -1.0000 -0.0011 47. (0.00470) RY ( 1) C 1 s( 0.15%)p99.99( 95.02%)d31.59( 4.83%) 0.0000 -0.0016 0.0350 -0.0174 0.0196 0.9614 -0.0152 0.1499 0.0089 0.0524 -0.1645 -0.0955 0.0122 0.0885 -0.0640 48. (0.00413) RY ( 2) C 1 s( 22.54%)p 2.98( 67.16%)d 0.46( 10.30%) 0.0000 -0.0153 0.4744 -0.0088 0.0028 0.0375 0.0046 -0.1042 -0.0700 -0.8089 -0.0262 -0.1262 0.1876 0.0184 0.2256 49. (0.00193) RY ( 3) C 1 s( 9.35%)p 6.87( 64.20%)d 2.83( 26.44%) 0.0000 0.0221 0.3001 -0.0546 0.0184 0.0584 0.0117 -0.7539 0.0253 0.2630 -0.1311 0.2339 0.3454 0.1534 -0.2231 50. (0.00092) RY ( 4) C 1 s( 0.02%)p99.99( 24.15%)d99.99( 75.83%) 0.0000 0.0122 -0.0030 0.0080 0.0028 0.0542 0.0143 -0.4813 -0.0194 0.0793 -0.1173 -0.3213 -0.6792 0.0217 0.4237 51. (0.00055) RY ( 5) C 1 s( 25.41%)p 0.64( 16.23%)d 2.30( 58.36%) 0.0000 -0.0020 0.5039 -0.0133 0.0147 -0.1125 -0.0171 0.3405 -0.0404 0.1777 -0.4807 0.4859 -0.2684 0.1258 0.1691 52. (0.00044) RY ( 6) C 1 s( 8.90%)p 0.40( 3.59%)d 9.83( 87.51%) 0.0000 0.0041 0.2715 -0.1236 -0.0049 0.0999 0.0279 -0.0295 -0.0141 0.1552 0.1255 0.0493 0.0069 -0.9239 0.0577 53. (0.00015) RY ( 7) C 1 s( 40.08%)p 0.15( 5.87%)d 1.35( 54.05%) 0.0000 -0.0040 0.4944 -0.3955 -0.0072 -0.0257 -0.0183 0.1448 -0.0134 0.1911 0.5563 -0.2523 -0.2025 0.2686 -0.2327 54. (0.00006) RY ( 8) C 1 s( 8.44%)p 2.28( 19.25%)d 8.57( 72.32%) 55. (0.00001) RY ( 9) C 1 s( 0.82%)p 5.56( 4.57%)d99.99( 94.61%) 56. (0.00000) RY (10) C 1 s( 84.09%)p 0.01( 0.62%)d 0.18( 15.29%) 57. (0.00115) RY ( 1) H 2 s(100.00%) -0.0040 1.0000 58. (0.00470) RY ( 1) C 3 s( 0.15%)p99.99( 95.02%)d31.59( 4.83%) 0.0000 -0.0016 0.0350 -0.0174 -0.0196 -0.9614 0.0152 -0.1499 0.0089 0.0524 -0.1645 0.0955 -0.0122 0.0885 -0.0640 59. (0.00413) RY ( 2) C 3 s( 22.54%)p 2.98( 67.16%)d 0.46( 10.30%) 0.0000 -0.0153 0.4744 -0.0088 -0.0028 -0.0375 -0.0046 0.1042 -0.0700 -0.8089 -0.0262 0.1262 -0.1876 0.0184 0.2256 60. (0.00193) RY ( 3) C 3 s( 9.35%)p 6.87( 64.20%)d 2.83( 26.44%) 0.0000 0.0221 0.3001 -0.0546 -0.0184 -0.0584 -0.0117 0.7539 0.0253 0.2630 -0.1311 -0.2339 -0.3454 0.1534 -0.2231 61. (0.00092) RY ( 4) C 3 s( 0.02%)p99.99( 24.15%)d99.99( 75.83%) 0.0000 0.0122 -0.0030 0.0080 -0.0028 -0.0542 -0.0143 0.4813 -0.0194 0.0793 -0.1173 0.3213 0.6792 0.0217 0.4237 62. (0.00055) RY ( 5) C 3 s( 25.41%)p 0.64( 16.23%)d 2.30( 58.36%) 0.0000 -0.0020 0.5039 -0.0133 -0.0147 0.1125 0.0171 -0.3405 -0.0404 0.1777 -0.4807 -0.4859 0.2684 0.1258 0.1691 63. (0.00044) RY ( 6) C 3 s( 8.90%)p 0.40( 3.59%)d 9.83( 87.51%) 0.0000 0.0041 0.2715 -0.1236 0.0049 -0.0999 -0.0279 0.0295 -0.0141 0.1552 0.1255 -0.0493 -0.0069 -0.9239 0.0577 64. (0.00015) RY ( 7) C 3 s( 40.08%)p 0.15( 5.87%)d 1.35( 54.05%) 0.0000 -0.0040 0.4944 -0.3955 0.0072 0.0257 0.0183 -0.1448 -0.0134 0.1911 0.5563 0.2523 0.2025 0.2686 -0.2327 65. (0.00006) RY ( 8) C 3 s( 8.44%)p 2.28( 19.25%)d 8.57( 72.32%) 66. (0.00001) RY ( 9) C 3 s( 0.82%)p 5.56( 4.57%)d99.99( 94.61%) 67. (0.00000) RY (10) C 3 s( 84.09%)p 0.01( 0.62%)d 0.18( 15.29%) 68. (0.00115) RY ( 1) H 4 s(100.00%) -0.0040 1.0000 69. (0.00255) RY ( 1)Br 5 s( 21.29%)p 1.37( 29.25%)d 2.32( 49.46%) 0.0000 0.0000 0.0000 0.0177 0.4591 -0.0423 0.0072 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0739 -0.5358 0.0000 0.0926 0.0000 0.0000 0.0000 0.0000 0.0000 0.1161 0.0000 0.6874 70. (0.00121) RY ( 2)Br 5 s( 0.00%)p 1.00( 41.21%)d 1.43( 58.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0088 -0.5128 0.0000 0.0000 0.0157 -0.3857 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6810 0.0000 0.3524 0.0000 0.0000 0.0000 0.0000 71. (0.00087) RY ( 3)Br 5 s( 0.00%)p 1.00( 55.03%)d 0.82( 44.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0047 -0.3522 0.0000 0.0000 -0.0262 0.6523 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3879 0.0000 -0.5471 0.0000 0.0000 0.0000 0.0000 72. (0.00030) RY ( 4)Br 5 s( 3.36%)p 1.70( 5.72%)d27.04( 90.91%) 0.0000 0.0000 0.0000 -0.0041 0.1769 -0.0418 0.0231 -0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0138 -0.2388 0.0000 0.8210 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3231 0.0000 -0.3615 73. (0.00018) RY ( 5)Br 5 s( 21.03%)p 0.97( 20.38%)d 2.79( 58.59%) 0.0000 0.0000 0.0000 -0.0075 0.4175 -0.1851 0.0403 -0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0182 -0.4511 0.0000 -0.5192 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1127 0.0000 -0.5510 74. (0.00008) RY ( 6)Br 5 s( 9.16%)p 0.51( 4.66%)d 9.41( 86.18%) 75. (0.00003) RY ( 7)Br 5 s( 58.17%)p 0.55( 31.71%)d 0.17( 10.12%) 76. (0.00002) RY ( 8)Br 5 s( 87.71%)p 0.10( 8.69%)d 0.04( 3.60%) 77. (0.00001) RY ( 9)Br 5 s( 0.00%)p 1.00( 42.24%)d 1.37( 57.76%) 78. (0.00000) RY (10)Br 5 s( 0.00%)p 1.00( 61.74%)d 0.62( 38.26%) 79. (0.00000) RY (11)Br 5 s( 99.34%)p 0.00( 0.13%)d 0.01( 0.52%) 80. (0.00000) RY (12)Br 5 s( 99.93%)p 0.00( 0.05%)d 0.00( 0.02%) 81. (0.00413) RY ( 1) C 6 s( 2.83%)p33.66( 95.23%)d 0.69( 1.94%) 0.0000 -0.0018 0.1668 0.0213 0.0185 0.4721 -0.0171 -0.8299 0.0005 -0.1999 -0.0484 0.0020 0.0272 0.1171 -0.0512 82. (0.00155) RY ( 2) C 6 s( 0.68%)p99.99( 91.88%)d10.91( 7.44%) 0.0000 0.0039 0.0822 0.0068 0.0038 0.0767 0.0102 0.2662 -0.0156 -0.9174 0.0566 -0.1054 -0.0971 -0.1360 -0.1793 83. (0.00028) RY ( 3) C 6 s( 8.77%)p 9.74( 85.41%)d 0.66( 5.82%) 0.0000 -0.0131 0.2564 -0.1477 0.0352 -0.8330 0.0211 -0.3733 0.0117 -0.1377 -0.0834 -0.1279 -0.1387 0.1125 -0.0548 84. (0.00014) RY ( 4) C 6 s( 35.62%)p 0.26( 9.23%)d 1.55( 55.14%) 0.0000 0.0035 0.5626 0.1992 -0.0051 0.0842 0.0006 0.0913 -0.0146 0.2769 0.3331 -0.0812 -0.1978 -0.1395 -0.6126 85. (0.00004) RY ( 5) C 6 s( 22.29%)p 0.14( 3.05%)d 3.35( 74.67%) 86. (0.00001) RY ( 6) C 6 s( 24.98%)p 0.06( 1.44%)d 2.95( 73.58%) 87. (0.00001) RY ( 7) C 6 s( 25.76%)p 0.19( 4.96%)d 2.69( 69.28%) 88. (0.00000) RY ( 8) C 6 s( 18.89%)p 0.35( 6.53%)d 3.95( 74.59%) 89. (0.00000) RY ( 9) C 6 s( 0.15%)p 6.23( 0.94%)d99.99( 98.91%) 90. (0.00000) RY (10) C 6 s( 60.00%)p 0.03( 1.70%)d 0.64( 38.29%) 91. (0.00069) RY ( 1) H 7 s(100.00%) -0.0008 1.0000 92. (0.00061) RY ( 1) H 8 s(100.00%) -0.0011 1.0000 93. (0.00054) RY ( 1) H 9 s(100.00%) -0.0005 1.0000 94. (0.00413) RY ( 1) C 10 s( 2.83%)p33.66( 95.23%)d 0.69( 1.94%) 0.0000 -0.0018 0.1668 0.0213 -0.0185 -0.4721 0.0171 0.8299 0.0005 -0.1999 -0.0484 -0.0020 -0.0272 0.1171 -0.0512 95. (0.00155) RY ( 2) C 10 s( 0.68%)p99.99( 91.88%)d10.91( 7.44%) 0.0000 0.0039 0.0822 0.0068 -0.0038 -0.0767 -0.0102 -0.2662 -0.0156 -0.9174 0.0566 0.1054 0.0971 -0.1360 -0.1793 96. (0.00028) RY ( 3) C 10 s( 8.77%)p 9.74( 85.41%)d 0.66( 5.82%) 0.0000 -0.0131 0.2564 -0.1477 -0.0352 0.8330 -0.0211 0.3733 0.0117 -0.1377 -0.0834 0.1279 0.1387 0.1125 -0.0548 97. (0.00014) RY ( 4) C 10 s( 35.62%)p 0.26( 9.23%)d 1.55( 55.14%) 0.0000 0.0035 0.5626 0.1992 0.0051 -0.0842 -0.0006 -0.0913 -0.0146 0.2769 0.3331 0.0812 0.1978 -0.1395 -0.6126 98. (0.00004) RY ( 5) C 10 s( 22.29%)p 0.14( 3.05%)d 3.35( 74.67%) 99. (0.00001) RY ( 6) C 10 s( 24.98%)p 0.06( 1.44%)d 2.95( 73.58%) 100. (0.00001) RY ( 7) C 10 s( 25.76%)p 0.19( 4.96%)d 2.69( 69.28%) 101. (0.00000) RY ( 8) C 10 s( 18.89%)p 0.35( 6.53%)d 3.95( 74.59%) 102. (0.00000) RY ( 9) C 10 s( 0.15%)p 6.23( 0.94%)d99.99( 98.91%) 103. (0.00000) RY (10) C 10 s( 60.00%)p 0.03( 1.70%)d 0.64( 38.29%) 104. (0.00054) RY ( 1) H 11 s(100.00%) -0.0005 1.0000 105. (0.00069) RY ( 1) H 12 s(100.00%) -0.0008 1.0000 106. (0.00061) RY ( 1) H 13 s(100.00%) -0.0011 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 5 -- -- 91.9 1.0 -- -- -- -- 22. BD ( 1) C 1- C 3 90.0 270.0 96.8 270.8 6.8 96.8 90.8 6.8 23. BD ( 1) C 1-Br 5 20.3 270.0 3.2 294.9 17.4 136.2 91.0 23.5 24. BD ( 1) C 1- C 10 102.8 34.3 100.5 33.1 2.6 75.0 214.6 2.2 26. BD ( 1) C 3-Br 5 20.3 90.0 3.2 114.9 17.4 136.2 271.0 23.5 27. BD ( 1) C 3- C 6 102.8 214.3 100.5 213.1 2.6 75.0 34.6 2.2 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 19. LP ( 1)Br 5 36. BD*( 1) C 1-Br 5 0.93 0.70 0.023 19. LP ( 1)Br 5 39. BD*( 1) C 3-Br 5 0.93 0.70 0.023 20. LP ( 2)Br 5 34. BD*( 1) C 1- H 2 0.59 0.78 0.019 20. LP ( 2)Br 5 37. BD*( 1) C 1- C 10 0.78 0.71 0.021 20. LP ( 2)Br 5 38. BD*( 1) C 3- H 4 0.59 0.78 0.019 20. LP ( 2)Br 5 40. BD*( 1) C 3- C 6 0.78 0.71 0.021 21. BD ( 1) C 1- H 2 38. BD*( 1) C 3- H 4 2.51 1.00 0.045 21. BD ( 1) C 1- H 2 45. BD*( 1) C 10- H 12 1.78 1.01 0.038 21. BD ( 1) C 1- H 2 58. RY ( 1) C 3 0.96 1.46 0.033 21. BD ( 1) C 1- H 2 94. RY ( 1) C 10 0.87 1.28 0.030 22. BD ( 1) C 1- C 3 37. BD*( 1) C 1- C 10 0.59 1.04 0.022 22. BD ( 1) C 1- C 3 40. BD*( 1) C 3- C 6 0.59 1.04 0.022 22. BD ( 1) C 1- C 3 43. BD*( 1) C 6- H 9 0.82 1.12 0.027 22. BD ( 1) C 1- C 3 44. BD*( 1) C 10- H 11 0.82 1.12 0.027 22. BD ( 1) C 1- C 3 69. RY ( 1)Br 5 0.91 1.12 0.029 22. BD ( 1) C 1- C 3 81. RY ( 1) C 6 1.73 1.39 0.044 22. BD ( 1) C 1- C 3 94. RY ( 1) C 10 1.73 1.39 0.044 23. BD ( 1) C 1-Br 5 36. BD*( 1) C 1-Br 5 0.90 0.38 0.016 23. BD ( 1) C 1-Br 5 39. BD*( 1) C 3-Br 5 17.82 0.38 0.073 23. BD ( 1) C 1-Br 5 40. BD*( 1) C 3- C 6 1.05 0.83 0.026 23. BD ( 1) C 1-Br 5 46. BD*( 1) C 10- H 13 2.30 0.88 0.040 23. BD ( 1) C 1-Br 5 59. RY ( 2) C 3 1.33 1.30 0.037 23. BD ( 1) C 1-Br 5 60. RY ( 3) C 3 0.56 1.48 0.026 23. BD ( 1) C 1-Br 5 95. RY ( 2) C 10 0.89 1.22 0.029 24. BD ( 1) C 1- C 10 34. BD*( 1) C 1- H 2 0.50 1.06 0.021 24. BD ( 1) C 1- C 10 35. BD*( 1) C 1- C 3 0.51 0.98 0.020 24. BD ( 1) C 1- C 10 40. BD*( 1) C 3- C 6 1.66 0.99 0.036 24. BD ( 1) C 1- C 10 58. RY ( 1) C 3 1.55 1.51 0.043 25. BD ( 1) C 3- H 4 34. BD*( 1) C 1- H 2 2.51 1.00 0.045 25. BD ( 1) C 3- H 4 41. BD*( 1) C 6- H 7 1.78 1.01 0.038 25. BD ( 1) C 3- H 4 47. RY ( 1) C 1 0.96 1.46 0.033 25. BD ( 1) C 3- H 4 81. RY ( 1) C 6 0.87 1.28 0.030 26. BD ( 1) C 3-Br 5 36. BD*( 1) C 1-Br 5 17.82 0.38 0.073 26. BD ( 1) C 3-Br 5 37. BD*( 1) C 1- C 10 1.05 0.83 0.026 26. BD ( 1) C 3-Br 5 39. BD*( 1) C 3-Br 5 0.90 0.38 0.016 26. BD ( 1) C 3-Br 5 42. BD*( 1) C 6- H 8 2.30 0.88 0.040 26. BD ( 1) C 3-Br 5 48. RY ( 2) C 1 1.33 1.30 0.037 26. BD ( 1) C 3-Br 5 49. RY ( 3) C 1 0.56 1.48 0.026 26. BD ( 1) C 3-Br 5 82. RY ( 2) C 6 0.89 1.22 0.029 27. BD ( 1) C 3- C 6 35. BD*( 1) C 1- C 3 0.51 0.98 0.020 27. BD ( 1) C 3- C 6 37. BD*( 1) C 1- C 10 1.66 0.99 0.036 27. BD ( 1) C 3- C 6 38. BD*( 1) C 3- H 4 0.50 1.06 0.021 27. BD ( 1) C 3- C 6 47. RY ( 1) C 1 1.55 1.51 0.043 28. BD ( 1) C 6- H 7 38. BD*( 1) C 3- H 4 3.21 0.94 0.049 28. BD ( 1) C 6- H 7 60. RY ( 3) C 3 0.53 1.52 0.025 29. BD ( 1) C 6- H 8 39. BD*( 1) C 3-Br 5 11.29 0.41 0.060 30. BD ( 1) C 6- H 9 35. BD*( 1) C 1- C 3 3.88 0.85 0.051 30. BD ( 1) C 6- H 9 39. BD*( 1) C 3-Br 5 1.54 0.41 0.022 31. BD ( 1) C 10- H 11 35. BD*( 1) C 1- C 3 3.88 0.85 0.051 31. BD ( 1) C 10- H 11 36. BD*( 1) C 1-Br 5 1.54 0.41 0.022 32. BD ( 1) C 10- H 12 34. BD*( 1) C 1- H 2 3.21 0.94 0.049 32. BD ( 1) C 10- H 12 49. RY ( 3) C 1 0.53 1.52 0.025 33. BD ( 1) C 10- H 13 36. BD*( 1) C 1-Br 5 11.29 0.41 0.060 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C4H8Br) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.48497 2. CR ( 1) C 3 1.99999 -10.48497 3. CR ( 1)Br 5 2.00000 -475.36076 4. CR ( 2)Br 5 2.00000 -50.79579 5. CR ( 3)Br 5 1.99989 -27.88085 6. CR ( 4)Br 5 2.00000 -23.62211 7. CR ( 5)Br 5 1.99999 -39.76816 8. CR ( 6)Br 5 2.00000 -23.62668 9. CR ( 7)Br 5 1.99999 -39.77019 10. CR ( 8)Br 5 2.00000 -23.63633 11. CR ( 9)Br 5 1.99998 -39.77447 12. CR (10)Br 5 2.00000 -2.87886 13. CR (11)Br 5 2.00000 -2.88765 14. CR (12)Br 5 1.99999 -2.89180 15. CR (13)Br 5 2.00000 -2.87885 16. CR (14)Br 5 1.99999 -2.89349 17. CR ( 1) C 6 1.99999 -10.38231 18. CR ( 1) C 10 1.99999 -10.38231 19. LP ( 1)Br 5 1.99732 -0.94443 36(g),39(g) 20. LP ( 2)Br 5 1.98462 -0.50645 37(v),40(v),34(v),38(v) 21. BD ( 1) C 1- H 2 1.98317 -0.73044 38(v),45(v),58(v),94(v) 22. BD ( 1) C 1- C 3 1.98724 -0.83709 81(v),94(v),69(v),43(v) 44(v),37(g),40(g) 23. BD ( 1) C 1-Br 5 1.92187 -0.62461 39(g),46(v),59(v),40(v) 36(g),95(v),60(v) 24. BD ( 1) C 1- C 10 1.98941 -0.78331 40(v),58(v),35(g),34(g) 25. BD ( 1) C 3- H 4 1.98317 -0.73044 34(v),41(v),47(v),81(v) 26. BD ( 1) C 3-Br 5 1.92187 -0.62461 36(g),42(v),48(v),37(v) 39(g),82(v),49(v) 27. BD ( 1) C 3- C 6 1.98941 -0.78331 37(v),47(v),35(g),38(g) 28. BD ( 1) C 6- H 7 1.98661 -0.66241 38(v),60(v) 29. BD ( 1) C 6- H 8 1.94070 -0.65504 39(v) 30. BD ( 1) C 6- H 9 1.97676 -0.65704 35(v),39(v) 31. BD ( 1) C 10- H 11 1.97676 -0.65704 35(v),36(v) 32. BD ( 1) C 10- H 12 1.98661 -0.66241 34(v),49(v) 33. BD ( 1) C 10- H 13 1.94070 -0.65504 36(v) ------ non-Lewis ---------------------------------- 34. BD*( 1) C 1- H 2 0.01702 0.27357 35. BD*( 1) C 1- C 3 0.02014 0.19594 36. BD*( 1) C 1-Br 5 0.13850 -0.24889 37. BD*( 1) C 1- C 10 0.00999 0.20468 38. BD*( 1) C 3- H 4 0.01702 0.27357 39. BD*( 1) C 3-Br 5 0.13850 -0.24889 40. BD*( 1) C 3- C 6 0.00999 0.20468 41. BD*( 1) C 6- H 7 0.00533 0.27796 42. BD*( 1) C 6- H 8 0.00698 0.25924 43. BD*( 1) C 6- H 9 0.00445 0.28447 44. BD*( 1) C 10- H 11 0.00445 0.28447 45. BD*( 1) C 10- H 12 0.00533 0.27796 46. BD*( 1) C 10- H 13 0.00698 0.25924 47. RY ( 1) C 1 0.00470 0.72873 48. RY ( 2) C 1 0.00413 0.67243 49. RY ( 3) C 1 0.00193 0.85564 50. RY ( 4) C 1 0.00092 1.38738 51. RY ( 5) C 1 0.00055 1.30029 52. RY ( 6) C 1 0.00044 1.89203 53. RY ( 7) C 1 0.00015 2.06000 54. RY ( 8) C 1 0.00006 1.44018 55. RY ( 9) C 1 0.00001 1.74663 56. RY (10) C 1 0.00000 3.55055 57. RY ( 1) H 2 0.00115 0.38789 58. RY ( 1) C 3 0.00470 0.72873 59. RY ( 2) C 3 0.00413 0.67243 60. RY ( 3) C 3 0.00193 0.85564 61. RY ( 4) C 3 0.00092 1.38738 62. RY ( 5) C 3 0.00055 1.30029 63. RY ( 6) C 3 0.00044 1.89203 64. RY ( 7) C 3 0.00015 2.06000 65. RY ( 8) C 3 0.00006 1.44018 66. RY ( 9) C 3 0.00001 1.74663 67. RY (10) C 3 0.00000 3.55055 68. RY ( 1) H 4 0.00115 0.38789 69. RY ( 1)Br 5 0.00255 0.28649 70. RY ( 2)Br 5 0.00121 0.37770 71. RY ( 3)Br 5 0.00087 0.35531 72. RY ( 4)Br 5 0.00030 0.56745 73. RY ( 5)Br 5 0.00018 1.10023 74. RY ( 6)Br 5 0.00008 0.40289 75. RY ( 7)Br 5 0.00003 0.65854 76. RY ( 8)Br 5 0.00002 4.63098 77. RY ( 9)Br 5 0.00001 0.64490 78. RY (10)Br 5 0.00000 0.48009 79. RY (11)Br 5 0.00000 34.86614 80. RY (12)Br 5 0.00000 42.71742 81. RY ( 1) C 6 0.00413 0.54833 82. RY ( 2) C 6 0.00155 0.59753 83. RY ( 3) C 6 0.00028 0.54907 84. RY ( 4) C 6 0.00014 1.57878 85. RY ( 5) C 6 0.00004 2.10244 86. RY ( 6) C 6 0.00001 2.26264 87. RY ( 7) C 6 0.00001 1.56258 88. RY ( 8) C 6 0.00000 1.64167 89. RY ( 9) C 6 0.00000 1.65326 90. RY (10) C 6 0.00000 3.11177 91. RY ( 1) H 7 0.00069 0.49049 92. RY ( 1) H 8 0.00061 0.48937 93. RY ( 1) H 9 0.00054 0.48184 94. RY ( 1) C 10 0.00413 0.54833 95. RY ( 2) C 10 0.00155 0.59753 96. RY ( 3) C 10 0.00028 0.54907 97. RY ( 4) C 10 0.00014 1.57878 98. RY ( 5) C 10 0.00004 2.10244 99. RY ( 6) C 10 0.00001 2.26264 100. RY ( 7) C 10 0.00001 1.56258 101. RY ( 8) C 10 0.00000 1.64167 102. RY ( 9) C 10 0.00000 1.65326 103. RY (10) C 10 0.00000 3.11177 104. RY ( 1) H 11 0.00054 0.48184 105. RY ( 1) H 12 0.00069 0.49049 106. RY ( 1) H 13 0.00061 0.48937 ------------------------------- Total Lewis 65.56602 ( 99.3425%) Valence non-Lewis 0.38468 ( 0.5828%) Rydberg non-Lewis 0.04930 ( 0.0747%) ------------------------------- Total unit 1 66.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE LONE 5 2 END BOND S 1 2 S 1 3 S 1 5 S 1 10 S 3 4 S 3 5 S 3 6 S 6 7 S 6 8 S 6 9 S 10 11 S 10 12 S 10 13 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C2 symmetry, 2 symmetry operator(s), 2 unique atom permutation(s) 5 initial TOPO matrices: NLS = 1; NBI = 4; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 5/5 0.06071354 5 5 0 21 0 1.045 0.981 2 14/26 0.05426818 18 21 0 0 0 0.126 0.083 QPNRT(14/26): D(0)=0.06405919; D(w)=0.05426818; dbmax=0.126; dbrms=0.083 Timing(sec): search=0.41; 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 1 0 1 0 0 0 0 1 0 0 0 2. H 1 0 0 0 0 0 0 0 0 0 0 0 0 3. C 1 0 0 1 1 1 0 0 0 0 0 0 0 4. H 0 0 1 0 0 0 0 0 0 0 0 0 0 5. Br 1 0 1 0 2 0 0 0 0 0 0 0 0 6. C 0 0 1 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. C 1 0 0 0 0 0 0 0 0 0 1 1 1 11. H 0 0 0 0 0 0 0 0 0 1 0 0 0 12. H 0 0 0 0 0 0 0 0 0 1 0 0 0 13. H 0 0 0 0 0 0 0 0 0 1 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 51.95 2 16.92 C 1- C 3, ( C 1-Br 5), ( C 3-Br 5), Br 5 3 7.19 ( C 1-Br 5), C 1- C 10, ( C 10- H 13), Br 5 4 7.19 ( C 3-Br 5), C 3- C 6, ( C 6- H 8), Br 5 5 2.34 ( C 1- C 3), C 1- C 10, ( C 10- H 11), C 3 6 2.34 ( C 1- C 3), C 3- C 6, ( C 6- H 9), C 1 7 1.81 ( C 1- H 2), C 1- C 10, ( C 10- H 12), H 2 8 1.81 ( C 3- H 4), C 3- C 6, ( C 6- H 7), H 4 9 1.81 ( C 1- H 2), C 1- C 10, ( C 10- H 12), H 12 10 1.81 ( C 3- H 4), C 3- C 6, ( C 6- H 7), H 7 11 1.52 C 1- C 3, ( C 1- C 10), ( C 3- C 6), C 6 12 1.52 C 1- C 3, ( C 1- C 10), ( C 3- C 6), C 10 13 0.89 ( C 1- H 2), C 1- C 3, ( C 3- H 4), H 4 14 0.89 ( C 1- H 2), C 1- C 3, ( C 3- H 4), H 2 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 0.0234 0.9460 1.1707 0.0000 0.7588 0.0000 0.0000 0.0000 0.0000 c --- 0.6501 1.1707 0.0000 0.5198 0.0000 0.0000 0.0000 0.0000 i --- 0.2959 0.0000 0.0000 0.2391 0.0000 0.0000 0.0000 0.0000 2. H t 0.9460 0.0270 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6501 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2959 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 1.1707 0.0000 0.0234 0.9460 0.7588 1.1010 0.0000 0.0000 0.0000 c 1.1707 0.0000 --- 0.6501 0.5198 0.9548 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.2959 0.2391 0.1463 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.9460 0.0270 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.6501 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2959 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. Br t 0.7588 0.0000 0.7588 0.0000 2.3131 0.0000 0.0000 0.0000 0.0000 c 0.5198 0.0000 0.5198 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.2391 0.0000 0.2391 0.0000 --- 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 1.1010 0.0000 0.0000 0.0152 0.9638 0.9281 0.9766 c 0.0000 0.0000 0.9548 0.0000 0.0000 --- 0.6987 0.6613 0.6922 i 0.0000 0.0000 0.1463 0.0000 0.0000 --- 0.2651 0.2667 0.2844 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9638 0.0181 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.6987 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2651 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9281 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.6613 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2667 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9766 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.6922 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2844 0.0000 0.0000 --- 10. C t 1.1010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9548 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1463 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 ---- ------ ------ ------ ------ 1. C t 1.1010 0.0000 0.0000 0.0000 c 0.9548 0.0000 0.0000 0.0000 i 0.1463 0.0000 0.0000 0.0000 2. 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 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. Br t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 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. C t 0.0152 0.9766 0.9638 0.9281 c --- 0.6922 0.6987 0.6613 i --- 0.2844 0.2651 0.2667 11. H t 0.9766 0.0000 0.0000 0.0000 c 0.6922 --- 0.0000 0.0000 i 0.2844 --- 0.0000 0.0000 12. H t 0.9638 0.0000 0.0181 0.0000 c 0.6987 0.0000 --- 0.0000 i 0.2651 0.0000 --- 0.0000 13. H t 0.9281 0.0000 0.0000 0.0000 c 0.6613 0.0000 0.0000 --- i 0.2667 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9766 3.2953 0.6813 8.0000 2. H 0.9460 0.6501 0.2959 1.9460 3. C 3.9766 3.2953 0.6813 8.0000 4. H 0.9460 0.6501 0.2959 1.9460 5. Br 1.5177 1.0395 0.4782 7.6615 6. C 3.9695 3.0070 0.9626 7.9695 7. H 0.9638 0.6987 0.2651 1.9638 8. H 0.9281 0.6613 0.2667 1.8562 9. H 0.9766 0.6922 0.2844 1.9532 10. C 3.9695 3.0070 0.9626 7.9695 11. H 0.9766 0.6922 0.2844 1.9532 12. H 0.9638 0.6987 0.2651 1.9638 13. H 0.9281 0.6613 0.2667 1.8562 $NRTSTR STR ! Wgt=51.95%; rhoNL=0.43398; D(0)=0.06406 LONE 5 2 END BOND S 1 2 S 1 3 S 1 5 S 1 10 S 3 4 S 3 5 S 3 6 S 6 7 S 6 8 S 6 9 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=16.92%; rhoNL=1.55771; D(0)=0.12126 LONE 5 3 END BOND S 1 2 D 1 3 S 1 10 S 3 4 S 3 6 S 6 7 S 6 8 S 6 9 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=7.19%; rhoNL=1.65344; D(0)=0.12493 LONE 5 3 END BOND S 1 2 S 1 3 D 1 10 S 3 4 S 3 5 S 3 6 S 6 7 S 6 8 S 6 9 S 10 11 S 10 12 END END STR ! Wgt=7.19%; rhoNL=1.65344; D(0)=0.12493 LONE 5 3 END BOND S 1 2 S 1 3 S 1 5 S 1 10 S 3 4 D 3 6 S 6 7 S 6 9 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=2.34%; rhoNL=2.08794; D(0)=0.14038 LONE 3 1 5 2 END BOND S 1 2 S 1 5 D 1 10 S 3 4 S 3 5 S 3 6 S 6 7 S 6 8 S 6 9 S 10 12 S 10 13 END END STR ! Wgt=2.34%; rhoNL=2.08794; D(0)=0.14038 LONE 1 1 5 2 END BOND S 1 2 S 1 5 S 1 10 S 3 4 S 3 5 D 3 6 S 6 7 S 6 8 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=1.81%; rhoNL=2.32594; D(0)=0.14816 LONE 2 1 5 2 END BOND S 1 3 S 1 5 D 1 10 S 3 4 S 3 5 S 3 6 S 6 7 S 6 8 S 6 9 S 10 11 S 10 13 END END STR ! Wgt=1.81%; rhoNL=2.32594; D(0)=0.14816 LONE 4 1 5 2 END BOND S 1 2 S 1 3 S 1 5 S 1 10 S 3 5 D 3 6 S 6 8 S 6 9 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=1.81%; rhoNL=2.29516; D(0)=0.14718 LONE 5 2 12 1 END BOND S 1 3 S 1 5 D 1 10 S 3 4 S 3 5 S 3 6 S 6 7 S 6 8 S 6 9 S 10 11 S 10 13 END END STR ! Wgt=1.81%; rhoNL=2.29516; D(0)=0.14718 LONE 5 2 7 1 END BOND S 1 2 S 1 3 S 1 5 S 1 10 S 3 5 D 3 6 S 6 8 S 6 9 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=1.52%; rhoNL=2.35135; D(0)=0.14897 LONE 5 2 6 1 END BOND S 1 2 D 1 3 S 1 5 S 3 4 S 3 5 S 6 7 S 6 8 S 6 9 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=1.52%; rhoNL=2.35135; D(0)=0.14897 LONE 5 2 10 1 END BOND S 1 2 D 1 3 S 1 5 S 3 4 S 3 5 S 6 7 S 6 8 S 6 9 S 10 11 S 10 12 S 10 13 END END $END NBO analysis completed in 0.89 CPU seconds (1 wall second) Maximum scratch memory used by NBO was 52493405 words (400.49 MB) Maximum scratch memory used by G16NBO was 25911 words (0.20 MB) Opening RunExU unformatted file "/scratch/webmo-13362/533321/Gau-31414.EUF" Read unf file /scratch/webmo-13362/533321/Gau-31414.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C4H8Br(+1) S,S-bromonium of trans-2-butene NAtoms= 13 NBasis= 106 NBsUse= 106 ICharg= 1 Multip= 1 NE= 66 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 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= -2728.65417075 dipole= 0.000000000000 0.000000000000 -1.406930841769 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\SP\RB3LYP\6-31G(d)\C4H8Br1(1+)\BESSELMAN\14-Oct- 2020\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connecti vity\\C4H8Br(+1) S,S-bromonium of trans-2-butene\\1,1\C\H,1,1.08976201 7\C,1,1.463758,2,115.8602045\H,3,1.089762017,1,115.8602045,2,167.55731 62,0\Br,1,2.110223165,2,104.0484261,3,-73.97745156,0\C,3,1.491831979,1 ,123.3795871,2,9.11449049,0\H,6,1.09265887,3,112.8735002,1,-27.7318875 6,0\H,6,1.101100131,3,106.6058558,1,91.33977051,0\H,6,1.09301078,3,111 .3929303,1,-152.0641923,0\C,1,1.491831979,2,117.3151928,3,159.7983619, 0\H,10,1.09301078,1,111.3929303,2,49.78281903,0\H,10,1.09265887,1,112. 8735002,2,174.1151238,0\H,10,1.101100131,1,106.6058558,2,-66.81321817, 0\\Version=ES64L-G16RevC.01\State=1-A\HF=-2728.6541708\RMSD=2.538e-09\ Dipole=0.0665033,-1.398645,0.1372005\Quadrupole=2.168175,1.4749882,-3. 6431631,0.0387133,0.0816679,-0.5028417\PG=C02 [C2(Br1),X(C4H8)]\\@ The archive entry for this job was punched. Once you get people laughing, they're listening and you can tell them almost anything. -- Herb Gardner Job cpu time: 0 days 0 hours 0 minutes 56.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 14 15:49:31 2020.