Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/533302/Gau-31143.inp" -scrdir="/scratch/webmo-13362/533302/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 31144. 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) R,R-bromonium of trans-2-butene ------------------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 Br 2 B7 1 A6 3 D5 0 H 3 B8 2 A7 1 D6 0 H 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 1.49183 B2 1.46377 B3 1.49183 B4 1.09301 B5 1.1011 B6 1.09266 B7 2.11023 B8 1.08976 B9 1.08976 B10 1.1011 B11 1.09266 B12 1.09301 A1 123.37972 A2 123.37972 A3 111.39352 A4 106.60542 A5 112.87361 A6 113.45041 A7 115.85968 A8 117.31576 A9 106.60542 A10 112.87361 A11 111.39352 D1 149.32897 D2 152.06405 D3 -91.34024 D4 27.73178 D5 -80.39089 D6 -9.11448 D7 158.15341 D8 -91.34024 D9 27.73178 D10 152.06405 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 1.491828 3 6 0 1.222309 0.000000 2.297172 4 6 0 1.318187 0.635462 3.643481 5 1 0 2.071037 0.142875 4.264161 6 1 0 1.658105 1.669894 3.479701 7 1 0 0.360643 0.663531 4.169046 8 35 0 0.323158 -1.908776 2.331607 9 1 0 2.151940 -0.155340 1.750151 10 1 0 -0.898706 0.360305 1.991913 11 1 0 -0.024680 1.054889 -0.314671 12 1 0 0.891097 -0.468467 -0.424715 13 1 0 -0.899107 -0.476775 -0.398699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491828 0.000000 3 C 2.602122 1.463768 0.000000 4 C 3.926370 2.602122 1.491828 0.000000 5 H 4.742645 3.463443 2.147045 1.093009 0.000000 6 H 4.200735 3.080502 2.092089 1.101098 1.765695 7 H 4.236895 2.781696 2.164868 1.092657 1.790413 8 Br 3.030552 2.110233 2.110233 3.030552 3.316493 9 H 2.778130 2.172949 1.089760 2.214770 2.532928 10 H 2.214770 1.089760 2.172949 2.778130 3.745633 11 H 1.101098 2.092089 3.080502 4.200735 5.117568 12 H 1.092657 2.164868 2.781696 4.236895 4.873557 13 H 1.093009 2.147045 3.463443 4.742645 5.563092 6 7 8 9 10 6 H 0.000000 7 H 1.780834 0.000000 8 Br 3.988368 3.161385 0.000000 9 H 2.562556 3.119351 2.599437 0.000000 10 H 3.235092 2.533341 2.599437 3.103350 0.000000 11 H 4.196099 4.517228 3.988368 3.235092 2.562556 12 H 4.517228 4.760824 3.161385 2.533341 3.119351 13 H 5.117568 4.873557 3.316493 3.745633 2.532928 11 12 13 11 H 0.000000 12 H 1.780834 0.000000 13 H 1.765695 1.790413 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 -1.201384 1.552666 -1.261197 2 6 0 -0.000000 0.731884 -0.931735 3 6 0 0.000000 -0.731884 -0.931735 4 6 0 1.201384 -1.552666 -1.261197 5 1 0 1.171491 -2.522817 -0.758621 6 1 0 1.162709 -1.746402 -2.344427 7 1 0 2.140119 -1.042234 -1.032868 8 35 0 -0.000000 0.000000 1.047515 9 1 0 -0.974862 -1.207203 -1.038001 10 1 0 0.974862 1.207203 -1.038001 11 1 0 -1.162709 1.746402 -2.344427 12 1 0 -2.140119 1.042234 -1.032868 13 1 0 -1.171491 2.522817 -0.758621 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4592243 2.9484574 1.7229146 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 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 8 1.00 0.000000000000 0.5743000000D+06 0.2106827531D-03 0.8907000000D+05 0.1612717209D-02 0.2021000000D+05 0.8360109593D-02 0.5736000000D+04 0.3402755882D-01 0.1899000000D+04 0.1085150006D+00 0.6987000000D+03 0.2673969444D+00 0.2778000000D+03 0.4295672215D+00 0.1152000000D+03 0.2869931170D+00 S 2 1.00 0.000000000000 0.3597000000D+02 0.2777729144D+00 0.1550000000D+02 0.7470576360D+00 S 1 1.00 0.000000000000 0.4771000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2077000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.4211000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1610000000D+00 0.1000000000D+01 P 6 1.00 0.000000000000 0.4406000000D+04 0.1395526229D-02 0.1042000000D+04 0.1237482833D-01 0.3321000000D+03 0.6101752413D-01 0.1219000000D+03 0.2267755466D+00 0.4924000000D+02 0.4059758745D+00 0.2116000000D+02 0.4506923223D+00 P 3 1.00 0.000000000000 0.8836000000D+01 0.2920185849D+00 0.3829000000D+01 0.5302208617D+00 0.1643000000D+01 0.2752874045D+00 P 1 1.00 0.000000000000 0.4650000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1427000000D+00 0.1000000000D+01 D 5 1.00 0.000000000000 0.1084000000D+03 0.2158793714D-01 0.3071000000D+02 0.1341760360D+00 0.1066000000D+02 0.3678706466D+00 0.3851000000D+01 0.4918952062D+00 0.1317000000D+01 0.2683219787D+00 D 1 1.00 0.000000000000 0.3380000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 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 339.0202714199 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 -10.48484 -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 -0.61386 -0.59030 -0.58432 -0.57607 Alpha occ. eigenvalues -- -0.54405 -0.52553 -0.50365 Alpha virt. eigenvalues -- -0.27097 -0.24555 -0.08104 -0.08061 -0.05528 Alpha virt. eigenvalues -- -0.03132 -0.02387 -0.01036 -0.00432 0.00475 Alpha virt. eigenvalues -- 0.01150 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 0.54932 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 -- 0.77351 0.84908 1.00051 1.06089 1.11286 Alpha virt. eigenvalues -- 1.24245 1.28383 1.30330 1.36442 1.48088 Alpha virt. eigenvalues -- 1.56769 1.66554 1.68730 1.70524 1.75380 Alpha virt. eigenvalues -- 1.75874 1.91573 1.96598 2.01240 2.03804 Alpha virt. eigenvalues -- 2.08469 2.10790 2.16349 2.19782 2.40092 Alpha virt. eigenvalues -- 2.48114 2.55731 3.91614 4.00706 4.18702 Alpha virt. eigenvalues -- 4.23219 8.41791 73.42588 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 -0.00011 -0.00022 0.00012 -0.00009 2 2S -0.00014 -0.00117 -0.00081 0.00055 -0.00040 3 2PX 0.00002 0.00014 0.00003 -0.00015 -0.00002 4 2PY -0.00001 -0.00009 0.00018 -0.00004 0.00002 5 2PZ -0.00004 -0.00037 -0.00037 0.00028 -0.00027 6 3S 0.00048 0.00421 0.00624 -0.00312 0.00172 7 3PX 0.00024 0.00207 0.00088 0.00032 0.00061 8 3PY -0.00029 -0.00257 -0.00253 0.00234 -0.00067 9 3PZ 0.00045 0.00396 0.00284 -0.00196 0.00185 10 4XX 0.00002 0.00014 -0.00044 0.00021 -0.00009 11 4YY 0.00004 0.00032 -0.00025 -0.00003 -0.00002 12 4ZZ 0.00003 0.00022 -0.00044 0.00022 -0.00021 13 4XY -0.00003 -0.00026 0.00001 0.00012 -0.00005 14 4XZ 0.00003 0.00024 0.00008 -0.00005 0.00011 15 4YZ -0.00003 -0.00030 -0.00022 0.00015 -0.00012 16 2 C 1S 0.00001 0.00006 0.00035 -0.00029 0.00006 17 2S 0.00019 0.00165 0.00150 -0.00142 0.00030 18 2PX -0.00002 -0.00020 -0.00017 0.00015 -0.00011 19 2PY 0.00003 0.00022 -0.00057 -0.00003 -0.00001 20 2PZ -0.00018 -0.00157 0.00052 -0.00020 0.00017 21 3S -0.00007 -0.00062 -0.00382 0.01096 -0.00247 22 3PX 0.00058 0.00504 0.00426 -0.00170 0.00077 23 3PY -0.00014 -0.00124 0.00008 -0.00531 0.00037 24 3PZ 0.00024 0.00207 -0.00010 0.00060 -0.00096 25 4XX -0.00005 -0.00044 0.00108 -0.00053 -0.00002 26 4YY -0.00005 -0.00038 0.00048 0.00006 -0.00001 27 4ZZ -0.00024 -0.00205 0.00011 -0.00044 0.00013 28 4XY 0.00002 0.00017 -0.00000 -0.00013 0.00010 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0.00000 0.00000 91 92 93 94 95 91 12XX 0.06013 92 12YY 0.01974 0.06184 93 12ZZ 0.01944 0.02018 0.07941 94 12XY -0.00000 -0.00000 0.00000 0.00133 95 12XZ 0.00000 0.00000 0.00000 0.00000 0.00342 96 12YZ 0.00000 0.00000 0.00000 0.00000 -0.00000 97 9 H 1S -0.00001 -0.00000 -0.00023 0.00005 0.00009 98 2S 0.00000 0.00002 -0.00140 0.00015 0.00011 99 10 H 1S -0.00001 -0.00000 -0.00023 0.00005 0.00009 100 2S 0.00000 0.00002 -0.00140 0.00015 0.00011 101 11 H 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000 102 2S 0.00000 0.00001 0.00008 -0.00000 -0.00000 103 12 H 1S -0.00000 -0.00000 -0.00001 0.00000 -0.00000 104 2S 0.00002 -0.00003 -0.00023 -0.00001 -0.00002 105 13 H 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 106 2S 0.00001 0.00000 -0.00001 0.00000 -0.00001 96 97 98 99 100 96 12YZ 0.00522 97 9 H 1S 0.00006 0.20956 98 2S -0.00006 0.07630 0.07752 99 10 H 1S 0.00006 0.00000 0.00025 0.20956 100 2S -0.00006 0.00025 0.00221 0.07630 0.07752 101 11 H 1S -0.00000 -0.00000 0.00000 -0.00000 -0.00027 102 2S -0.00000 0.00001 0.00004 -0.00019 -0.00061 103 12 H 1S 0.00000 -0.00000 0.00046 0.00000 0.00029 104 2S 0.00000 0.00023 0.00240 0.00029 0.00261 105 13 H 1S -0.00000 0.00000 -0.00000 -0.00001 -0.00045 106 2S -0.00000 0.00001 0.00005 -0.00034 -0.00145 101 102 103 104 105 101 11 H 1S 0.20514 102 2S 0.08489 0.09198 103 12 H 1S -0.00034 -0.00473 0.20836 104 2S -0.00465 -0.01020 0.08687 0.09346 105 13 H 1S -0.00030 -0.00473 -0.00039 -0.00514 0.20686 106 2S -0.00424 -0.01026 -0.00464 -0.01110 0.08231 106 106 2S 0.08432 Gross orbital populations: 1 1 1 C 1S 1.99182 2 2S 0.67864 3 2PX 0.69566 4 2PY 0.73003 5 2PZ 0.73076 6 3S 0.65883 7 3PX 0.26192 8 3PY 0.33411 9 3PZ 0.37029 10 4XX 0.00171 11 4YY 0.00333 12 4ZZ 0.00661 13 4XY 0.00904 14 4XZ 0.00243 15 4YZ 0.00482 16 2 C 1S 1.99255 17 2S 0.73347 18 2PX 0.80529 19 2PY 0.75871 20 2PZ 0.40226 21 3S 0.63496 22 3PX 0.31881 23 3PY 0.17036 24 3PZ 0.25369 25 4XX 0.00927 26 4YY 0.00372 27 4ZZ -0.01489 28 4XY 0.01145 29 4XZ 0.00383 30 4YZ 0.00755 31 3 C 1S 1.99255 32 2S 0.73347 33 2PX 0.80529 34 2PY 0.75871 35 2PZ 0.40226 36 3S 0.63496 37 3PX 0.31881 38 3PY 0.17036 39 3PZ 0.25369 40 4XX 0.00927 41 4YY 0.00372 42 4ZZ -0.01489 43 4XY 0.01145 44 4XZ 0.00383 45 4YZ 0.00755 46 4 C 1S 1.99182 47 2S 0.67864 48 2PX 0.69566 49 2PY 0.73003 50 2PZ 0.73076 51 3S 0.65883 52 3PX 0.26192 53 3PY 0.33411 54 3PZ 0.37029 55 4XX 0.00171 56 4YY 0.00333 57 4ZZ 0.00661 58 4XY 0.00904 59 4XZ 0.00243 60 4YZ 0.00482 61 5 H 1S 0.51392 62 2S 0.24724 63 6 H 1S 0.50742 64 2S 0.25268 65 7 H 1S 0.51790 66 2S 0.26497 67 8 Br 1S 2.00266 68 2S 2.18492 69 3S 0.74331 70 4S 1.66819 71 5S 1.23691 72 6S 0.75344 73 7PX 1.99753 74 7PY 1.99718 75 7PZ 1.99644 76 8PX 1.99462 77 8PY 1.99338 78 8PZ 1.99075 79 9PX 1.11189 80 9PY 0.97610 81 9PZ 0.71682 82 10PX 0.87012 83 10PY 0.69758 84 10PZ 0.41188 85 11XX 1.05617 86 11YY 1.05636 87 11ZZ 1.05645 88 11XY 1.99109 89 11XZ 1.99077 90 11YZ 1.99055 91 12XX 0.05548 92 12YY 0.06745 93 12ZZ 0.12826 94 12XY 0.01145 95 12XZ 0.01773 96 12YZ 0.02690 97 9 H 1S 0.51652 98 2S 0.21210 99 10 H 1S 0.51652 100 2S 0.21210 101 11 H 1S 0.50742 102 2S 0.25268 103 12 H 1S 0.51790 104 2S 0.26497 105 13 H 1S 0.51392 106 2S 0.24724 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.106186 0.352777 -0.035774 0.002246 -0.000087 -0.000017 2 C 0.352777 5.102788 0.302310 -0.035774 0.003599 -0.001973 3 C -0.035774 0.302310 5.102788 0.352777 -0.024574 -0.026253 4 C 0.002246 -0.035774 0.352777 5.106186 0.373656 0.358690 5 H -0.000087 0.003599 -0.024574 0.373656 0.455800 -0.019527 6 H -0.000017 -0.001973 -0.026253 0.358690 -0.019527 0.466903 7 H 0.000155 -0.004241 -0.035366 0.381784 -0.021272 -0.019921 8 Br -0.032876 0.128969 0.128969 -0.032876 -0.004249 0.003221 9 H -0.000022 -0.040776 0.369554 -0.026714 -0.002240 -0.001073 10 H -0.026714 0.369554 -0.040776 -0.000022 0.000054 0.000056 11 H 0.358690 -0.026253 -0.001973 -0.000017 -0.000002 0.000002 12 H 0.381784 -0.035366 -0.004241 0.000155 0.000001 -0.000000 13 H 0.373656 -0.024574 0.003599 -0.000087 0.000002 -0.000002 7 8 9 10 11 12 1 C 0.000155 -0.032876 -0.000022 -0.026714 0.358690 0.381784 2 C -0.004241 0.128969 -0.040776 0.369554 -0.026253 -0.035366 3 C -0.035366 0.128969 0.369554 -0.040776 -0.001973 -0.004241 4 C 0.381784 -0.032876 -0.026714 -0.000022 -0.000017 0.000155 5 H -0.021272 -0.004249 -0.002240 0.000054 -0.000002 0.000001 6 H -0.019921 0.003221 -0.001073 0.000056 0.000002 -0.000000 7 H 0.475555 -0.000107 0.003188 0.003089 -0.000000 0.000002 8 Br -0.000107 34.640285 -0.018893 -0.018893 0.003221 -0.000107 9 H 0.003188 -0.018893 0.439673 0.002719 0.000056 0.003089 10 H 0.003089 -0.018893 0.002719 0.439673 -0.001073 0.003188 11 H -0.000000 0.003221 0.000056 -0.001073 0.466903 -0.019921 12 H 0.000002 -0.000107 0.003089 0.003188 -0.019921 0.475555 13 H 0.000001 -0.004249 0.000054 -0.002240 -0.019527 -0.021272 13 1 C 0.373656 2 C -0.024574 3 C 0.003599 4 C -0.000087 5 H 0.000002 6 H -0.000002 7 H 0.000001 8 Br -0.004249 9 H 0.000054 10 H -0.002240 11 H -0.019527 12 H -0.021272 13 H 0.455800 Mulliken charges: 1 1 C -0.480002 2 C -0.091041 3 C -0.091041 4 C -0.480002 5 H 0.238837 6 H 0.239894 7 H 0.217133 8 Br 0.207585 9 H 0.271386 10 H 0.271386 11 H 0.239894 12 H 0.217133 13 H 0.238837 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.215863 2 C 0.180345 3 C 0.180345 4 C 0.215863 8 Br 0.207585 Electronic spatial extent (au): = 708.1309 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= -36.7760 YY= -32.0422 ZZ= -31.3376 XY= -3.1547 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3908 YY= 1.3430 ZZ= 2.0477 XY= -3.1547 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= 2.9553 XZZ= 0.0000 YZZ= -0.0000 YYZ= -0.7185 XYZ= 4.7233 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -175.8142 YYYY= -265.4575 ZZZZ= -311.0114 XXXY= 74.0159 XXXZ= -0.0000 YYYX= 62.3848 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -71.5641 XXZZ= -85.0867 YYZZ= -92.6102 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 17.0783 N-N= 3.390202714199D+02 E-N=-7.159074757388D+03 KE= 2.711364006206D+03 Symmetry A KE= 1.967257011900D+03 Symmetry B KE= 7.441069943059D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -483.151152 583.652381 2 O -62.112982 119.566231 3 O -56.633391 117.123907 4 O -56.630180 117.140681 5 O -56.628655 117.146146 6 O -10.485185 15.884990 7 O -10.484836 15.890594 8 O -10.382348 15.880555 9 O -10.382348 15.880694 10 O -8.823918 27.617561 11 O -6.778023 26.127648 12 O -6.767007 26.145109 13 O -6.761817 26.151005 14 O -2.893856 21.388058 15 O -2.891798 21.392662 16 O -2.887630 21.398910 17 O -2.878858 21.405838 18 O -2.878480 21.405540 19 O -1.096767 2.011562 20 O -0.955776 3.010098 21 O -0.953134 1.422598 22 O -0.854538 1.792855 23 O -0.796647 1.221493 24 O -0.680648 1.269804 25 O -0.671354 1.245750 26 O -0.644330 1.385690 27 O -0.613856 1.107883 28 O -0.590301 1.335411 29 O -0.584324 1.097085 30 O -0.576074 1.147370 31 O -0.544052 1.623007 32 O -0.525526 2.265164 33 O -0.503647 2.547724 34 V -0.270973 2.457672 35 V -0.245546 1.817808 36 V -0.081037 0.943738 37 V -0.080608 1.010835 38 V -0.055283 1.071531 39 V -0.031317 1.080496 40 V -0.023874 1.443593 41 V -0.010356 0.983575 42 V -0.004319 0.978347 43 V 0.004747 1.009061 44 V 0.011495 1.565874 45 V 0.078563 1.374423 46 V 0.097110 1.567138 47 V 0.116046 1.566938 48 V 0.195306 1.864598 49 V 0.213892 2.109082 50 V 0.221858 1.969398 51 V 0.240500 2.239432 52 V 0.268708 2.458224 53 V 0.285256 2.413536 54 V 0.293362 2.237853 55 V 0.316648 2.249552 56 V 0.323673 2.909203 57 V 0.332713 1.796917 58 V 0.395641 2.203006 59 V 0.463190 2.363865 60 V 0.466989 2.389980 61 V 0.510811 2.559437 62 V 0.526939 2.208012 63 V 0.549316 2.180601 64 V 0.607946 2.625890 65 V 0.617190 2.767475 66 V 0.623432 2.384076 67 V 0.669693 2.721718 68 V 0.677826 2.627046 69 V 0.708273 2.621726 70 V 0.718810 2.557930 71 V 0.722308 2.363941 72 V 0.749068 2.391823 73 V 0.772755 2.765610 74 V 0.773506 2.725055 75 V 0.849076 2.114985 76 V 1.000513 2.537213 77 V 1.060892 2.281007 78 V 1.112856 2.410435 79 V 1.242447 2.625815 80 V 1.283830 2.687920 81 V 1.303301 4.419716 82 V 1.364421 3.687979 83 V 1.480876 3.496254 84 V 1.567686 3.086753 85 V 1.665540 3.329728 86 V 1.687304 3.258305 87 V 1.705244 3.519294 88 V 1.753797 3.193533 89 V 1.758740 3.515545 90 V 1.915729 3.426723 91 V 1.965977 3.535852 92 V 2.012395 3.627244 93 V 2.038036 3.711543 94 V 2.084691 3.655818 95 V 2.107905 3.686001 96 V 2.163493 3.755256 97 V 2.197823 3.839921 98 V 2.400922 4.287212 99 V 2.481136 4.428130 100 V 2.557310 4.492868 101 V 3.916136 10.279391 102 V 4.007061 10.283428 103 V 4.187021 10.405652 104 V 4.232193 10.276377 105 V 8.417910 33.392133 106 V 73.425884 339.273332 Total kinetic energy from orbitals= 2.711364006206D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/533302/Gau-31144.EIn" output file "/scratch/webmo-13362/533302/Gau-31144.EOu" message file "/scratch/webmo-13362/533302/Gau-31144.EMs" fchk file "/scratch/webmo-13362/533302/Gau-31144.EFC" mat. el file "/scratch/webmo-13362/533302/Gau-31144.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/533302/Gau-31144.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) R,R-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 -10.38231 2 C 1 s Val( 2s) 1.12014 -0.39337 3 C 1 s Ryd( 3s) 0.00071 1.05101 4 C 1 s Ryd( 4s) 0.00002 4.05252 5 C 1 px Val( 2p) 1.12903 -0.26559 6 C 1 px Ryd( 3p) 0.00244 0.40721 7 C 1 py Val( 2p) 1.22034 -0.27981 8 C 1 py Ryd( 3p) 0.00391 0.44514 9 C 1 pz Val( 2p) 1.25078 -0.29254 10 C 1 pz Ryd( 3p) 0.00175 0.44032 11 C 1 dxy Ryd( 3d) 0.00111 1.95579 12 C 1 dxz Ryd( 3d) 0.00032 1.65206 13 C 1 dyz Ryd( 3d) 0.00070 1.80269 14 C 1 dx2y2 Ryd( 3d) 0.00065 1.85280 15 C 1 dz2 Ryd( 3d) 0.00144 1.97124 16 C 2 s Cor( 1s) 1.99999 -10.48497 17 C 2 s Val( 2s) 1.06099 -0.44390 18 C 2 s Ryd( 3s) 0.00252 0.91323 19 C 2 s Ryd( 4s) 0.00005 4.08433 20 C 2 px Val( 2p) 1.23140 -0.32043 21 C 2 px Ryd( 3p) 0.00469 0.67382 22 C 2 py Val( 2p) 1.08154 -0.29987 23 C 2 py Ryd( 3p) 0.00336 0.44933 24 C 2 pz Val( 2p) 0.73648 -0.37127 25 C 2 pz Ryd( 3p) 0.00324 0.44786 26 C 2 dxy Ryd( 3d) 0.00099 1.98252 27 C 2 dxz Ryd( 3d) 0.00049 1.59607 28 C 2 dyz Ryd( 3d) 0.00150 1.64730 29 C 2 dx2y2 Ryd( 3d) 0.00168 2.00800 30 C 2 dz2 Ryd( 3d) 0.00180 1.84702 31 C 3 s Cor( 1s) 1.99999 -10.48497 32 C 3 s Val( 2s) 1.06099 -0.44390 33 C 3 s Ryd( 3s) 0.00252 0.91323 34 C 3 s Ryd( 4s) 0.00005 4.08433 35 C 3 px Val( 2p) 1.23140 -0.32043 36 C 3 px Ryd( 3p) 0.00469 0.67382 37 C 3 py Val( 2p) 1.08154 -0.29987 38 C 3 py Ryd( 3p) 0.00336 0.44933 39 C 3 pz Val( 2p) 0.73648 -0.37127 40 C 3 pz Ryd( 3p) 0.00324 0.44786 41 C 3 dxy Ryd( 3d) 0.00099 1.98252 42 C 3 dxz Ryd( 3d) 0.00049 1.59607 43 C 3 dyz Ryd( 3d) 0.00150 1.64730 44 C 3 dx2y2 Ryd( 3d) 0.00168 2.00800 45 C 3 dz2 Ryd( 3d) 0.00180 1.84702 46 C 4 s Cor( 1s) 1.99999 -10.38231 47 C 4 s Val( 2s) 1.12014 -0.39337 48 C 4 s Ryd( 3s) 0.00071 1.05101 49 C 4 s Ryd( 4s) 0.00002 4.05252 50 C 4 px Val( 2p) 1.12903 -0.26559 51 C 4 px Ryd( 3p) 0.00244 0.40721 52 C 4 py Val( 2p) 1.22034 -0.27981 53 C 4 py Ryd( 3p) 0.00391 0.44514 54 C 4 pz Val( 2p) 1.25078 -0.29254 55 C 4 pz Ryd( 3p) 0.00175 0.44032 56 C 4 dxy Ryd( 3d) 0.00111 1.95579 57 C 4 dxz Ryd( 3d) 0.00032 1.65206 58 C 4 dyz Ryd( 3d) 0.00070 1.80269 59 C 4 dx2y2 Ryd( 3d) 0.00065 1.85280 60 C 4 dz2 Ryd( 3d) 0.00144 1.97124 61 H 5 s Val( 1s) 0.70343 -0.05635 62 H 5 s Ryd( 2s) 0.00054 0.48214 63 H 6 s Val( 1s) 0.69598 -0.07572 64 H 6 s Ryd( 2s) 0.00061 0.48998 65 H 7 s Val( 1s) 0.72352 -0.06808 66 H 7 s Ryd( 2s) 0.00069 0.49094 67 Br 8 s Cor( 1s) 2.00000 -475.36073 68 Br 8 s Cor( 2s) 2.00000 -50.79581 69 Br 8 s Cor( 3s) 1.99989 -27.88087 70 Br 8 s Val( 4s) 1.90434 -0.96848 71 Br 8 s Ryd( 5s) 0.00105 0.42212 72 Br 8 s Ryd( 6s) 0.00004 1.53703 73 Br 8 s Ryd( 7s) 0.00000 35.17925 74 Br 8 s Ryd( 8s) 0.00000 46.21037 75 Br 8 px Cor( 3p) 2.00000 -23.62213 76 Br 8 px Cor( 2p) 1.99999 -39.76813 77 Br 8 px Val( 4p) 1.98262 -0.50619 78 Br 8 px Ryd( 5p) 0.00100 0.36668 79 Br 8 py Cor( 3p) 2.00000 -23.62671 80 Br 8 py Cor( 2p) 1.99999 -39.77017 81 Br 8 py Val( 4p) 1.65337 -0.49006 82 Br 8 py Ryd( 5p) 0.00059 0.35526 83 Br 8 pz Cor( 3p) 2.00000 -23.63636 84 Br 8 pz Cor( 2p) 1.99998 -39.77445 85 Br 8 pz Val( 4p) 1.07791 -0.45991 86 Br 8 pz Ryd( 5p) 0.00142 0.44776 87 Br 8 dxy Cor( 3d) 2.00000 -2.87885 88 Br 8 dxy Ryd( 4d) 0.00028 0.39244 89 Br 8 dxz Cor( 3d) 2.00000 -2.88765 90 Br 8 dxz Ryd( 4d) 0.00205 0.42671 91 Br 8 dyz Cor( 3d) 1.99999 -2.89180 92 Br 8 dyz Ryd( 4d) 0.00274 0.71063 93 Br 8 dx2y2 Cor( 3d) 2.00000 -2.87885 94 Br 8 dx2y2 Ryd( 4d) 0.00026 0.31663 95 Br 8 dz2 Cor( 3d) 1.99999 -2.89348 96 Br 8 dz2 Ryd( 4d) 0.00713 0.73085 97 H 9 s Val( 1s) 0.69274 -0.07438 98 H 9 s Ryd( 2s) 0.00114 0.39021 99 H 10 s Val( 1s) 0.69274 -0.07438 100 H 10 s Ryd( 2s) 0.00114 0.39021 101 H 11 s Val( 1s) 0.69598 -0.07572 102 H 11 s Ryd( 2s) 0.00061 0.48998 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) 0.70343 -0.05635 106 H 13 s Ryd( 2s) 0.00054 0.48214 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.73333 1.99999 4.72029 0.01304 6.73333 C 2 -0.13072 1.99999 4.11040 0.02033 6.13072 C 3 -0.13072 1.99999 4.11040 0.02033 6.13072 C 4 -0.73333 1.99999 4.72029 0.01304 6.73333 H 5 0.29603 0.00000 0.70343 0.00054 0.70397 H 6 0.30341 0.00000 0.69598 0.00061 0.69659 H 7 0.27579 0.00000 0.72352 0.00069 0.72421 Br 8 0.36538 27.99983 6.61824 0.01655 34.63462 H 9 0.30613 0.00000 0.69274 0.00114 0.69387 H 10 0.30613 0.00000 0.69274 0.00114 0.69387 H 11 0.30341 0.00000 0.69598 0.00061 0.69659 H 12 0.27579 0.00000 0.72352 0.00069 0.72421 H 13 0.29603 0.00000 0.70343 0.00054 0.70397 ==================================================================== * 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( 1.12)2p( 3.60)3p( 0.01) C 2 [core]2s( 1.06)2p( 3.05)3p( 0.01)3d( 0.01) C 3 [core]2s( 1.06)2p( 3.05)3p( 0.01)3d( 0.01) C 4 [core]2s( 1.12)2p( 3.60)3p( 0.01) H 5 1s( 0.70) H 6 1s( 0.70) H 7 1s( 0.72) Br 8 [core]4s( 1.90)4p( 4.71)4d( 0.01) H 9 1s( 0.69) H 10 1s( 0.69) 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 64.37335 1.62665 18 11 0 4 1 2 3 2 1.56 64.36902 1.63098 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 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99999) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99999) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1)Br 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 2)Br 8 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99989) CR ( 3)Br 8 s(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 4)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99999) CR ( 5)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 6)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 7)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR ( 8)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99998) CR ( 9)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (2.00000) CR (10)Br 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (2.00000) CR (11)Br 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99999) CR (12)Br 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (2.00000) CR (13)Br 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 18. (1.99999) CR (14)Br 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 19. (1.99732) LP ( 1)Br 8 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 8 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. (1.98941) BD ( 1) C 1- C 2 ( 46.44%) 0.6815* C 1 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 ( 53.56%) 0.7318* C 2 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 22. (1.94070) BD ( 1) C 1- H 11 ( 64.37%) 0.8023* C 1 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 11 s(100.00%) 1.0000 0.0011 23. (1.98661) BD ( 1) C 1- H 12 ( 63.75%) 0.7984* C 1 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 24. (1.97676) BD ( 1) C 1- H 13 ( 64.56%) 0.8035* C 1 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 13 s(100.00%) 1.0000 0.0005 25. (1.98724) BD ( 1) C 2- C 3 ( 50.00%) 0.7071* C 2 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 26. (1.92187) BD ( 1) C 2-Br 8 ( 33.54%) 0.5791* C 2 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 8 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. (1.98317) BD ( 1) C 2- H 10 ( 65.63%) 0.8101* C 2 s( 29.20%)p 2.42( 70.71%)d 0.00( 0.09%) 0.0000 0.5403 0.0073 0.0019 0.7482 -0.0148 0.3734 0.0147 -0.0863 -0.0045 0.0178 -0.0015 -0.0007 0.0178 -0.0174 ( 34.37%) 0.5862* H 10 s(100.00%) 1.0000 0.0040 28. (1.98941) BD ( 1) C 3- C 4 ( 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 4 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 29. (1.92187) BD ( 1) C 3-Br 8 ( 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 8 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 30. (1.98317) BD ( 1) C 3- H 9 ( 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 0.0148 -0.3734 -0.0147 -0.0863 -0.0045 0.0178 0.0015 0.0007 0.0178 -0.0174 ( 34.37%) 0.5862* H 9 s(100.00%) 1.0000 0.0040 31. (1.97676) BD ( 1) C 4- H 5 ( 64.56%) 0.8035* C 4 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 5 s(100.00%) 1.0000 0.0005 32. (1.94070) BD ( 1) C 4- H 6 ( 64.37%) 0.8023* C 4 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 6 s(100.00%) 1.0000 0.0011 33. (1.98661) BD ( 1) C 4- H 7 ( 63.75%) 0.7984* C 4 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 ---------------- non-Lewis ---------------------------------------------------- 34. (0.00999) BD*( 1) C 1- C 2 ( 53.56%) 0.7318* C 1 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 ( 46.44%) -0.6815* C 2 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 35. (0.00698) BD*( 1) C 1- H 11 ( 35.63%) 0.5969* C 1 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 11 s(100.00%) -1.0000 -0.0011 36. (0.00533) BD*( 1) C 1- H 12 ( 36.25%) 0.6021* C 1 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 37. (0.00445) BD*( 1) C 1- H 13 ( 35.44%) 0.5953* C 1 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 13 s(100.00%) -1.0000 -0.0005 38. (0.02014) BD*( 1) C 2- C 3 ( 50.00%) 0.7071* C 2 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 39. (0.13850) BD*( 1) C 2-Br 8 ( 66.46%) 0.8153* C 2 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 8 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. (0.01702) BD*( 1) C 2- H 10 ( 34.37%) 0.5862* C 2 s( 29.20%)p 2.42( 70.71%)d 0.00( 0.09%) 0.0000 -0.5403 -0.0073 -0.0019 -0.7482 0.0148 -0.3734 -0.0147 0.0863 0.0045 -0.0178 0.0015 0.0007 -0.0178 0.0174 ( 65.63%) -0.8101* H 10 s(100.00%) -1.0000 -0.0040 41. (0.00999) BD*( 1) C 3- C 4 ( 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 4 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 42. (0.13850) BD*( 1) C 3-Br 8 ( 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 8 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 43. (0.01702) BD*( 1) C 3- H 9 ( 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 -0.0148 0.3734 0.0147 0.0863 0.0045 -0.0178 -0.0015 -0.0007 -0.0178 0.0174 ( 65.63%) -0.8101* H 9 s(100.00%) -1.0000 -0.0040 44. (0.00445) BD*( 1) C 4- H 5 ( 35.44%) 0.5953* C 4 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 5 s(100.00%) -1.0000 -0.0005 45. (0.00698) BD*( 1) C 4- H 6 ( 35.63%) 0.5969* C 4 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 6 s(100.00%) -1.0000 -0.0011 46. (0.00533) BD*( 1) C 4- H 7 ( 36.25%) 0.6021* C 4 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 47. (0.00413) RY ( 1) C 1 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 48. (0.00155) RY ( 2) C 1 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 49. (0.00028) RY ( 3) C 1 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 50. (0.00014) RY ( 4) C 1 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 51. (0.00004) RY ( 5) C 1 s( 22.29%)p 0.14( 3.05%)d 3.35( 74.66%) 52. (0.00001) RY ( 6) C 1 s( 24.98%)p 0.06( 1.44%)d 2.95( 73.58%) 53. (0.00001) RY ( 7) C 1 s( 25.76%)p 0.19( 4.96%)d 2.69( 69.29%) 54. (0.00000) RY ( 8) C 1 s( 18.88%)p 0.35( 6.53%)d 3.95( 74.59%) 55. (0.00000) RY ( 9) C 1 s( 0.15%)p 6.24( 0.94%)d99.99( 98.91%) 56. (0.00000) RY (10) C 1 s( 60.00%)p 0.03( 1.70%)d 0.64( 38.29%) 57. (0.00470) RY ( 1) C 2 s( 0.15%)p99.99( 95.02%)d31.60( 4.83%) 0.0000 -0.0016 0.0350 -0.0174 -0.0196 -0.9614 -0.0152 0.1499 0.0089 0.0525 0.1645 0.0955 0.0122 0.0885 -0.0640 58. (0.00413) RY ( 2) C 2 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 -0.1041 -0.0700 -0.8089 0.0263 0.1262 0.1876 0.0184 0.2256 59. (0.00193) RY ( 3) C 2 s( 9.35%)p 6.86( 64.20%)d 2.83( 26.45%) 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 60. (0.00092) RY ( 4) C 2 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 61. (0.00055) RY ( 5) C 2 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 62. (0.00044) RY ( 6) C 2 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 -0.0296 -0.0141 0.1552 -0.1255 -0.0493 0.0069 -0.9239 0.0577 63. (0.00015) RY ( 7) C 2 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 -0.5564 0.2523 -0.2025 0.2686 -0.2327 64. (0.00006) RY ( 8) C 2 s( 8.44%)p 2.28( 19.25%)d 8.57( 72.31%) 65. (0.00001) RY ( 9) C 2 s( 0.82%)p 5.57( 4.57%)d99.99( 94.61%) 66. (0.00000) RY (10) C 2 s( 84.09%)p 0.01( 0.62%)d 0.18( 15.29%) 67. (0.00470) RY ( 1) C 3 s( 0.15%)p99.99( 95.02%)d31.60( 4.83%) 0.0000 -0.0016 0.0350 -0.0174 0.0196 0.9614 0.0152 -0.1499 0.0089 0.0525 0.1645 -0.0955 -0.0122 0.0885 -0.0640 68. (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 0.1041 -0.0700 -0.8089 0.0263 -0.1262 -0.1876 0.0184 0.2256 69. (0.00193) RY ( 3) C 3 s( 9.35%)p 6.86( 64.20%)d 2.83( 26.45%) 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 70. (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 71. (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 72. (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 0.0296 -0.0141 0.1552 -0.1255 0.0493 -0.0069 -0.9239 0.0577 73. (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 -0.5564 -0.2523 0.2025 0.2686 -0.2327 74. (0.00006) RY ( 8) C 3 s( 8.44%)p 2.28( 19.25%)d 8.57( 72.31%) 75. (0.00001) RY ( 9) C 3 s( 0.82%)p 5.57( 4.57%)d99.99( 94.61%) 76. (0.00000) RY (10) C 3 s( 84.09%)p 0.01( 0.62%)d 0.18( 15.29%) 77. (0.00413) RY ( 1) C 4 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 78. (0.00155) RY ( 2) C 4 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 79. (0.00028) RY ( 3) C 4 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 80. (0.00014) RY ( 4) C 4 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 81. (0.00004) RY ( 5) C 4 s( 22.29%)p 0.14( 3.05%)d 3.35( 74.66%) 82. (0.00001) RY ( 6) C 4 s( 24.98%)p 0.06( 1.44%)d 2.95( 73.58%) 83. (0.00001) RY ( 7) C 4 s( 25.76%)p 0.19( 4.96%)d 2.69( 69.29%) 84. (0.00000) RY ( 8) C 4 s( 18.88%)p 0.35( 6.53%)d 3.95( 74.59%) 85. (0.00000) RY ( 9) C 4 s( 0.15%)p 6.24( 0.94%)d99.99( 98.91%) 86. (0.00000) RY (10) C 4 s( 60.00%)p 0.03( 1.70%)d 0.64( 38.29%) 87. (0.00054) RY ( 1) H 5 s(100.00%) -0.0005 1.0000 88. (0.00061) RY ( 1) H 6 s(100.00%) -0.0011 1.0000 89. (0.00069) RY ( 1) H 7 s(100.00%) -0.0008 1.0000 90. (0.00255) RY ( 1)Br 8 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 91. (0.00121) RY ( 2)Br 8 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 92. (0.00087) RY ( 3)Br 8 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 -0.5470 0.0000 0.0000 0.0000 0.0000 93. (0.00030) RY ( 4)Br 8 s( 3.36%)p 1.70( 5.72%)d27.04( 90.91%) 0.0000 0.0000 0.0000 -0.0041 0.1769 -0.0419 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 -0.2389 0.0000 -0.8210 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3231 0.0000 -0.3615 94. (0.00018) RY ( 5)Br 8 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 95. (0.00008) RY ( 6)Br 8 s( 9.16%)p 0.51( 4.66%)d 9.41( 86.18%) 96. (0.00003) RY ( 7)Br 8 s( 58.17%)p 0.55( 31.71%)d 0.17( 10.12%) 97. (0.00002) RY ( 8)Br 8 s( 87.71%)p 0.10( 8.69%)d 0.04( 3.60%) 98. (0.00001) RY ( 9)Br 8 s( 0.00%)p 1.00( 42.24%)d 1.37( 57.76%) 99. (0.00000) RY (10)Br 8 s( 0.00%)p 1.00( 61.74%)d 0.62( 38.26%) 100. (0.00000) RY (11)Br 8 s( 99.34%)p 0.00( 0.13%)d 0.01( 0.52%) 101. (0.00000) RY (12)Br 8 s( 99.93%)p 0.00( 0.05%)d 0.00( 0.02%) 102. (0.00115) RY ( 1) H 9 s(100.00%) -0.0040 1.0000 103. (0.00115) RY ( 1) H 10 s(100.00%) -0.0040 1.0000 104. (0.00061) RY ( 1) H 11 s(100.00%) -0.0011 1.0000 105. (0.00069) RY ( 1) H 12 s(100.00%) -0.0008 1.0000 106. (0.00054) RY ( 1) H 13 s(100.00%) -0.0005 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 8 -- -- 91.9 179.0 -- -- -- -- 21. BD ( 1) C 1- C 2 77.2 325.7 75.0 325.4 2.2 100.5 146.9 2.6 25. BD ( 1) C 2- C 3 90.0 270.0 96.8 269.2 6.8 96.8 89.2 6.8 26. BD ( 1) C 2-Br 8 20.3 270.0 3.2 245.1 17.4 136.2 89.0 23.5 28. BD ( 1) C 3- C 4 102.8 325.7 100.5 326.9 2.6 75.0 145.4 2.2 29. BD ( 1) C 3-Br 8 20.3 90.0 3.2 65.1 17.4 136.2 269.0 23.5 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 19. LP ( 1)Br 8 39. BD*( 1) C 2-Br 8 0.93 0.70 0.023 19. LP ( 1)Br 8 42. BD*( 1) C 3-Br 8 0.93 0.70 0.023 20. LP ( 2)Br 8 34. BD*( 1) C 1- C 2 0.78 0.71 0.021 20. LP ( 2)Br 8 40. BD*( 1) C 2- H 10 0.59 0.78 0.019 20. LP ( 2)Br 8 41. BD*( 1) C 3- C 4 0.78 0.71 0.021 20. LP ( 2)Br 8 43. BD*( 1) C 3- H 9 0.59 0.78 0.019 21. BD ( 1) C 1- C 2 38. BD*( 1) C 2- C 3 0.51 0.98 0.020 21. BD ( 1) C 1- C 2 40. BD*( 1) C 2- H 10 0.50 1.06 0.021 21. BD ( 1) C 1- C 2 41. BD*( 1) C 3- C 4 1.66 0.99 0.036 21. BD ( 1) C 1- C 2 67. RY ( 1) C 3 1.55 1.51 0.043 22. BD ( 1) C 1- H 11 39. BD*( 1) C 2-Br 8 11.29 0.41 0.060 23. BD ( 1) C 1- H 12 40. BD*( 1) C 2- H 10 3.21 0.94 0.049 23. BD ( 1) C 1- H 12 59. RY ( 3) C 2 0.53 1.52 0.025 24. BD ( 1) C 1- H 13 38. BD*( 1) C 2- C 3 3.88 0.85 0.051 24. BD ( 1) C 1- H 13 39. BD*( 1) C 2-Br 8 1.54 0.41 0.022 25. BD ( 1) C 2- C 3 34. BD*( 1) C 1- C 2 0.59 1.04 0.022 25. BD ( 1) C 2- C 3 37. BD*( 1) C 1- H 13 0.82 1.12 0.027 25. BD ( 1) C 2- C 3 41. BD*( 1) C 3- C 4 0.59 1.04 0.022 25. BD ( 1) C 2- C 3 44. BD*( 1) C 4- H 5 0.82 1.12 0.027 25. BD ( 1) C 2- C 3 47. RY ( 1) C 1 1.73 1.39 0.044 25. BD ( 1) C 2- C 3 77. RY ( 1) C 4 1.73 1.39 0.044 25. BD ( 1) C 2- C 3 90. RY ( 1)Br 8 0.91 1.12 0.029 26. BD ( 1) C 2-Br 8 35. BD*( 1) C 1- H 11 2.30 0.88 0.040 26. BD ( 1) C 2-Br 8 39. BD*( 1) C 2-Br 8 0.90 0.38 0.016 26. BD ( 1) C 2-Br 8 41. BD*( 1) C 3- C 4 1.05 0.83 0.026 26. BD ( 1) C 2-Br 8 42. BD*( 1) C 3-Br 8 17.82 0.38 0.073 26. BD ( 1) C 2-Br 8 48. RY ( 2) C 1 0.89 1.22 0.029 26. BD ( 1) C 2-Br 8 68. RY ( 2) C 3 1.33 1.30 0.037 26. BD ( 1) C 2-Br 8 69. RY ( 3) C 3 0.56 1.48 0.026 27. BD ( 1) C 2- H 10 36. BD*( 1) C 1- H 12 1.78 1.01 0.038 27. BD ( 1) C 2- H 10 43. BD*( 1) C 3- H 9 2.51 1.00 0.045 27. BD ( 1) C 2- H 10 47. RY ( 1) C 1 0.87 1.28 0.030 27. BD ( 1) C 2- H 10 67. RY ( 1) C 3 0.96 1.46 0.033 28. BD ( 1) C 3- C 4 34. BD*( 1) C 1- C 2 1.66 0.99 0.036 28. BD ( 1) C 3- C 4 38. BD*( 1) C 2- C 3 0.51 0.98 0.020 28. BD ( 1) C 3- C 4 43. BD*( 1) C 3- H 9 0.50 1.06 0.021 28. BD ( 1) C 3- C 4 57. RY ( 1) C 2 1.55 1.51 0.043 29. BD ( 1) C 3-Br 8 34. BD*( 1) C 1- C 2 1.05 0.83 0.026 29. BD ( 1) C 3-Br 8 39. BD*( 1) C 2-Br 8 17.82 0.38 0.073 29. BD ( 1) C 3-Br 8 42. BD*( 1) C 3-Br 8 0.90 0.38 0.016 29. BD ( 1) C 3-Br 8 45. BD*( 1) C 4- H 6 2.30 0.88 0.040 29. BD ( 1) C 3-Br 8 58. RY ( 2) C 2 1.33 1.30 0.037 29. BD ( 1) C 3-Br 8 59. RY ( 3) C 2 0.56 1.48 0.026 29. BD ( 1) C 3-Br 8 78. RY ( 2) C 4 0.89 1.22 0.029 30. BD ( 1) C 3- H 9 40. BD*( 1) C 2- H 10 2.51 1.00 0.045 30. BD ( 1) C 3- H 9 46. BD*( 1) C 4- H 7 1.78 1.01 0.038 30. BD ( 1) C 3- H 9 57. RY ( 1) C 2 0.96 1.46 0.033 30. BD ( 1) C 3- H 9 77. RY ( 1) C 4 0.87 1.28 0.030 31. BD ( 1) C 4- H 5 38. BD*( 1) C 2- C 3 3.88 0.85 0.051 31. BD ( 1) C 4- H 5 42. BD*( 1) C 3-Br 8 1.54 0.41 0.022 32. BD ( 1) C 4- H 6 42. BD*( 1) C 3-Br 8 11.29 0.41 0.060 33. BD ( 1) C 4- H 7 43. BD*( 1) C 3- H 9 3.21 0.94 0.049 33. BD ( 1) C 4- H 7 69. RY ( 3) C 3 0.53 1.52 0.025 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C4H8Br) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.38231 2. CR ( 1) C 2 1.99999 -10.48497 3. CR ( 1) C 3 1.99999 -10.48497 4. CR ( 1) C 4 1.99999 -10.38231 5. CR ( 1)Br 8 2.00000 -475.36073 6. CR ( 2)Br 8 2.00000 -50.79581 7. CR ( 3)Br 8 1.99989 -27.88087 8. CR ( 4)Br 8 2.00000 -23.62213 9. CR ( 5)Br 8 1.99999 -39.76813 10. CR ( 6)Br 8 2.00000 -23.62671 11. CR ( 7)Br 8 1.99999 -39.77017 12. CR ( 8)Br 8 2.00000 -23.63636 13. CR ( 9)Br 8 1.99998 -39.77445 14. CR (10)Br 8 2.00000 -2.87885 15. CR (11)Br 8 2.00000 -2.88765 16. CR (12)Br 8 1.99999 -2.89180 17. CR (13)Br 8 2.00000 -2.87885 18. CR (14)Br 8 1.99999 -2.89348 19. LP ( 1)Br 8 1.99732 -0.94443 39(g),42(g) 20. LP ( 2)Br 8 1.98462 -0.50645 34(v),41(v),40(v),43(v) 21. BD ( 1) C 1- C 2 1.98941 -0.78331 41(v),67(v),38(g),40(g) 22. BD ( 1) C 1- H 11 1.94070 -0.65504 39(v) 23. BD ( 1) C 1- H 12 1.98661 -0.66241 40(v),59(v) 24. BD ( 1) C 1- H 13 1.97676 -0.65704 38(v),39(v) 25. BD ( 1) C 2- C 3 1.98724 -0.83709 47(v),77(v),90(v),37(v) 44(v),34(g),41(g) 26. BD ( 1) C 2-Br 8 1.92187 -0.62460 42(g),35(v),68(v),41(v) 39(g),48(v),69(v) 27. BD ( 1) C 2- H 10 1.98317 -0.73044 43(v),36(v),67(v),47(v) 28. BD ( 1) C 3- C 4 1.98941 -0.78331 34(v),57(v),38(g),43(g) 29. BD ( 1) C 3-Br 8 1.92187 -0.62460 39(g),45(v),58(v),34(v) 42(g),78(v),59(v) 30. BD ( 1) C 3- H 9 1.98317 -0.73044 40(v),46(v),57(v),77(v) 31. BD ( 1) C 4- H 5 1.97676 -0.65704 38(v),42(v) 32. BD ( 1) C 4- H 6 1.94070 -0.65504 42(v) 33. BD ( 1) C 4- H 7 1.98661 -0.66241 43(v),69(v) ------ non-Lewis ---------------------------------- 34. BD*( 1) C 1- C 2 0.00999 0.20468 35. BD*( 1) C 1- H 11 0.00698 0.25924 36. BD*( 1) C 1- H 12 0.00533 0.27796 37. BD*( 1) C 1- H 13 0.00445 0.28448 38. BD*( 1) C 2- C 3 0.02014 0.19593 39. BD*( 1) C 2-Br 8 0.13850 -0.24889 40. BD*( 1) C 2- H 10 0.01702 0.27357 41. BD*( 1) C 3- C 4 0.00999 0.20468 42. BD*( 1) C 3-Br 8 0.13850 -0.24889 43. BD*( 1) C 3- H 9 0.01702 0.27357 44. BD*( 1) C 4- H 5 0.00445 0.28448 45. BD*( 1) C 4- H 6 0.00698 0.25924 46. BD*( 1) C 4- H 7 0.00533 0.27796 47. RY ( 1) C 1 0.00413 0.54833 48. RY ( 2) C 1 0.00155 0.59753 49. RY ( 3) C 1 0.00028 0.54907 50. RY ( 4) C 1 0.00014 1.57879 51. RY ( 5) C 1 0.00004 2.10246 52. RY ( 6) C 1 0.00001 2.26259 53. RY ( 7) C 1 0.00001 1.56260 54. RY ( 8) C 1 0.00000 1.64167 55. RY ( 9) C 1 0.00000 1.65326 56. RY (10) C 1 0.00000 3.11178 57. RY ( 1) C 2 0.00470 0.72873 58. RY ( 2) C 2 0.00413 0.67243 59. RY ( 3) C 2 0.00193 0.85566 60. RY ( 4) C 2 0.00092 1.38739 61. RY ( 5) C 2 0.00055 1.30028 62. RY ( 6) C 2 0.00044 1.89201 63. RY ( 7) C 2 0.00015 2.06002 64. RY ( 8) C 2 0.00006 1.44015 65. RY ( 9) C 2 0.00001 1.74662 66. RY (10) C 2 0.00000 3.55056 67. RY ( 1) C 3 0.00470 0.72873 68. RY ( 2) C 3 0.00413 0.67243 69. RY ( 3) C 3 0.00193 0.85566 70. RY ( 4) C 3 0.00092 1.38739 71. RY ( 5) C 3 0.00055 1.30028 72. RY ( 6) C 3 0.00044 1.89201 73. RY ( 7) C 3 0.00015 2.06002 74. RY ( 8) C 3 0.00006 1.44015 75. RY ( 9) C 3 0.00001 1.74662 76. RY (10) C 3 0.00000 3.55056 77. RY ( 1) C 4 0.00413 0.54833 78. RY ( 2) C 4 0.00155 0.59753 79. RY ( 3) C 4 0.00028 0.54907 80. RY ( 4) C 4 0.00014 1.57879 81. RY ( 5) C 4 0.00004 2.10246 82. RY ( 6) C 4 0.00001 2.26259 83. RY ( 7) C 4 0.00001 1.56260 84. RY ( 8) C 4 0.00000 1.64167 85. RY ( 9) C 4 0.00000 1.65326 86. RY (10) C 4 0.00000 3.11178 87. RY ( 1) H 5 0.00054 0.48183 88. RY ( 1) H 6 0.00061 0.48937 89. RY ( 1) H 7 0.00069 0.49049 90. RY ( 1)Br 8 0.00255 0.28649 91. RY ( 2)Br 8 0.00121 0.37770 92. RY ( 3)Br 8 0.00087 0.35531 93. RY ( 4)Br 8 0.00030 0.56746 94. RY ( 5)Br 8 0.00018 1.10020 95. RY ( 6)Br 8 0.00008 0.40290 96. RY ( 7)Br 8 0.00003 0.65860 97. RY ( 8)Br 8 0.00002 4.63100 98. RY ( 9)Br 8 0.00001 0.64491 99. RY (10)Br 8 0.00000 0.48009 100. RY (11)Br 8 0.00000 34.86630 101. RY (12)Br 8 0.00000 42.71720 102. RY ( 1) H 9 0.00115 0.38789 103. RY ( 1) H 10 0.00115 0.38789 104. RY ( 1) H 11 0.00061 0.48937 105. RY ( 1) H 12 0.00069 0.49049 106. RY ( 1) H 13 0.00054 0.48183 ------------------------------- Total Lewis 65.56602 ( 99.3425%) Valence non-Lewis 0.38468 ( 0.5829%) Rydberg non-Lewis 0.04930 ( 0.0747%) ------------------------------- Total unit 1 66.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE LONE 8 2 END BOND S 1 2 S 1 11 S 1 12 S 1 13 S 2 3 S 2 8 S 2 10 S 3 4 S 3 8 S 3 9 S 4 5 S 4 6 S 4 7 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 0.06071372 5 5 0 21 0 1.045 0.981 2 14/26 0.05426832 18 21 0 0 0 0.126 0.083 QPNRT(14/26): D(0)=0.06405938; D(w)=0.05426832; 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 0 0 0 0 0 0 0 0 1 1 1 2. C 1 0 1 0 0 0 0 1 0 1 0 0 0 3. C 0 1 0 1 0 0 0 1 1 0 0 0 0 4. C 0 0 1 0 1 1 1 0 0 0 0 0 0 5. H 0 0 0 1 0 0 0 0 0 0 0 0 0 6. H 0 0 0 1 0 0 0 0 0 0 0 0 0 7. H 0 0 0 1 0 0 0 0 0 0 0 0 0 8. Br 0 1 1 0 0 0 0 2 0 0 0 0 0 9. H 0 0 1 0 0 0 0 0 0 0 0 0 0 10. H 0 1 0 0 0 0 0 0 0 0 0 0 0 11. H 1 0 0 0 0 0 0 0 0 0 0 0 0 12. H 1 0 0 0 0 0 0 0 0 0 0 0 0 13. H 1 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 51.95 2 16.92 C 2- C 3, ( C 2-Br 8), ( C 3-Br 8), Br 8 3 7.19 C 1- C 2, ( C 1- H 11), ( C 2-Br 8), Br 8 4 7.19 C 3- C 4, ( C 3-Br 8), ( C 4- H 6), Br 8 5 2.34 C 1- C 2, ( C 1- H 13), ( C 2- C 3), C 3 6 2.34 ( C 2- C 3), C 3- C 4, ( C 4- H 5), C 2 7 1.81 C 1- C 2, ( C 1- H 12), ( C 2- H 10), H 10 8 1.81 C 3- C 4, ( C 3- H 9), ( C 4- H 7), H 9 9 1.81 C 1- C 2, ( C 1- H 12), ( C 2- H 10), H 12 10 1.81 C 3- C 4, ( C 3- H 9), ( C 4- H 7), H 7 11 1.52 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4 12 1.52 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 1 13 0.89 C 2- C 3, ( C 2- H 10), ( C 3- H 9), H 9 14 0.89 C 2- C 3, ( C 2- H 10), ( C 3- H 9), H 10 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 0.0152 1.1010 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 i --- 0.1463 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.1010 0.0234 1.1707 0.0000 0.0000 0.0000 0.0000 0.7588 0.0000 c 0.9548 --- 1.1707 0.0000 0.0000 0.0000 0.0000 0.5198 0.0000 i 0.1463 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.2391 0.0000 3. C t 0.0000 1.1707 0.0234 1.1010 0.0000 0.0000 0.0000 0.7588 0.9460 c 0.0000 1.1707 --- 0.9548 0.0000 0.0000 0.0000 0.5198 0.6501 i 0.0000 0.0000 --- 0.1463 0.0000 0.0000 0.0000 0.2391 0.2959 4. C t 0.0000 0.0000 1.1010 0.0152 0.9766 0.9281 0.9638 0.0000 0.0000 c 0.0000 0.0000 0.9548 --- 0.6922 0.6613 0.6987 0.0000 0.0000 i 0.0000 0.0000 0.1463 --- 0.2844 0.2667 0.2651 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.9766 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.6922 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2844 --- 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.9281 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.6613 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2667 0.0000 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.9638 0.0000 0.0000 0.0181 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.6987 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2651 0.0000 0.0000 --- 0.0000 0.0000 8. Br t 0.0000 0.7588 0.7588 0.0000 0.0000 0.0000 0.0000 2.3131 0.0000 c 0.0000 0.5198 0.5198 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.2391 0.2391 0.0000 0.0000 0.0000 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.9460 0.0000 0.0000 0.0000 0.0000 0.0000 0.0270 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 --- 10. H t 0.0000 0.9460 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.6501 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.9281 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6613 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2667 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.9638 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2651 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.9766 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6922 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2844 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 0.9281 0.9638 0.9766 c 0.0000 0.6613 0.6987 0.6922 i 0.0000 0.2667 0.2651 0.2844 2. C t 0.9460 0.0000 0.0000 0.0000 c 0.6501 0.0000 0.0000 0.0000 i 0.2959 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. 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 5. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 7. 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. Br t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 10. H t 0.0270 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 0.0181 0.0000 c 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 --- 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9695 3.0070 0.9626 7.9695 2. C 3.9766 3.2953 0.6813 8.0000 3. C 3.9766 3.2953 0.6813 8.0000 4. C 3.9695 3.0070 0.9626 7.9695 5. H 0.9766 0.6922 0.2844 1.9532 6. H 0.9281 0.6613 0.2667 1.8562 7. H 0.9638 0.6987 0.2651 1.9638 8. Br 1.5177 1.0395 0.4782 7.6615 9. H 0.9460 0.6501 0.2959 1.9460 10. H 0.9460 0.6501 0.2959 1.9460 11. H 0.9281 0.6613 0.2667 1.8562 12. H 0.9638 0.6987 0.2651 1.9638 13. H 0.9766 0.6922 0.2844 1.9532 $NRTSTR STR ! Wgt=51.95%; rhoNL=0.43398; D(0)=0.06406 LONE 8 2 END BOND S 1 2 S 1 11 S 1 12 S 1 13 S 2 3 S 2 8 S 2 10 S 3 4 S 3 8 S 3 9 S 4 5 S 4 6 S 4 7 END END STR ! Wgt=16.92%; rhoNL=1.55772; D(0)=0.12126 LONE 8 3 END BOND S 1 2 S 1 11 S 1 12 S 1 13 D 2 3 S 2 10 S 3 4 S 3 9 S 4 5 S 4 6 S 4 7 END END STR ! Wgt=7.19%; rhoNL=1.65344; D(0)=0.12493 LONE 8 3 END BOND D 1 2 S 1 12 S 1 13 S 2 3 S 2 10 S 3 4 S 3 8 S 3 9 S 4 5 S 4 6 S 4 7 END END STR ! Wgt=7.19%; rhoNL=1.65344; D(0)=0.12493 LONE 8 3 END BOND S 1 2 S 1 11 S 1 12 S 1 13 S 2 3 S 2 8 S 2 10 D 3 4 S 3 9 S 4 5 S 4 7 END END STR ! Wgt=2.34%; rhoNL=2.08794; D(0)=0.14038 LONE 3 1 8 2 END BOND D 1 2 S 1 11 S 1 12 S 2 8 S 2 10 S 3 4 S 3 8 S 3 9 S 4 5 S 4 6 S 4 7 END END STR ! Wgt=2.34%; rhoNL=2.08794; D(0)=0.14038 LONE 2 1 8 2 END BOND S 1 2 S 1 11 S 1 12 S 1 13 S 2 8 S 2 10 D 3 4 S 3 8 S 3 9 S 4 6 S 4 7 END END STR ! Wgt=1.81%; rhoNL=2.32594; D(0)=0.14816 LONE 8 2 10 1 END BOND D 1 2 S 1 11 S 1 13 S 2 3 S 2 8 S 3 4 S 3 8 S 3 9 S 4 5 S 4 6 S 4 7 END END STR ! Wgt=1.81%; rhoNL=2.32594; D(0)=0.14816 LONE 8 2 9 1 END BOND S 1 2 S 1 11 S 1 12 S 1 13 S 2 3 S 2 8 S 2 10 D 3 4 S 3 8 S 4 5 S 4 6 END END STR ! Wgt=1.81%; rhoNL=2.29516; D(0)=0.14718 LONE 8 2 12 1 END BOND D 1 2 S 1 11 S 1 13 S 2 3 S 2 8 S 3 4 S 3 8 S 3 9 S 4 5 S 4 6 S 4 7 END END STR ! Wgt=1.81%; rhoNL=2.29516; D(0)=0.14718 LONE 7 1 8 2 END BOND S 1 2 S 1 11 S 1 12 S 1 13 S 2 3 S 2 8 S 2 10 D 3 4 S 3 8 S 4 5 S 4 6 END END STR ! Wgt=1.52%; rhoNL=2.35135; D(0)=0.14897 LONE 4 1 8 2 END BOND S 1 11 S 1 12 S 1 13 D 2 3 S 2 8 S 2 10 S 3 8 S 3 9 S 4 5 S 4 6 S 4 7 END END STR ! Wgt=1.52%; rhoNL=2.35135; D(0)=0.14897 LONE 1 1 8 2 END BOND S 1 11 S 1 12 S 1 13 D 2 3 S 2 8 S 2 10 S 3 8 S 3 9 S 4 5 S 4 6 S 4 7 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-13362/533302/Gau-31144.EUF" Read unf file /scratch/webmo-13362/533302/Gau-31144.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C4H8Br(+1) R,R-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 -1.406954943605 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) R,R-bromonium of trans-2-butene\\1,1\C\C,1,1.49182834 7\C,2,1.463768,1,123.379725\C,3,1.491828347,2,123.379725,1,149.3289719 ,0\H,4,1.093009236,3,111.3935177,2,152.0640533,0\H,4,1.101097919,3,106 .6054189,2,-91.34023686,0\H,4,1.09265656,3,112.8736072,2,27.73178012,0 \Br,2,2.110233341,1,113.4504054,3,-80.39088576,0\H,3,1.089759851,2,115 .8596754,1,-9.11448155,0\H,2,1.089759851,1,117.3157564,3,158.1534062,0 \H,1,1.101097919,2,106.6054189,3,-91.34023686,0\H,1,1.09265656,2,112.8 736072,3,27.73178012,0\H,1,1.093009236,2,111.3935177,3,152.0640533,0\\ Version=ES64L-G16RevC.01\State=1-A\HF=-2728.6541708\RMSD=2.539e-09\Dip ole=0.2047232,1.3568585,-0.3107181\Quadrupole=-2.0595996,1.2396174,0.8 199821,1.0853678,2.3795385,-0.5198849\PG=C02 [C2(Br1),X(C4H8)]\\@ The archive entry for this job was punched. THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986 Job cpu time: 0 days 0 hours 1 minutes 2.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 14 15:34:11 2020.