Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513491/Gau-13002.inp" -scrdir="/scratch/webmo-13362/513491/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 13003. 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 3-Aug-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solvent=Ace tonitrile) 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=1,70=2201,72=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=2/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; ---------------------- C4H9Br in acetonitrile ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 Br 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 H 2 B6 1 A5 3 D4 0 H 2 B7 1 A6 3 D5 0 C 1 B8 2 A7 3 D6 0 H 9 B9 1 A8 2 D7 0 H 9 B10 1 A9 2 D8 0 H 9 B11 1 A10 2 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.53824 B2 1.51893 B3 1.99758 B4 1.08992 B5 1.08992 B6 1.09695 B7 1.09695 B8 1.53228 B9 1.09564 B10 1.09663 B11 1.09663 B12 1.09838 B13 1.09838 A1 111.28821 A2 111.41841 A3 112.89046 A4 112.89046 A5 109.76882 A6 109.76882 A7 112.34427 A8 111.05425 A9 111.14597 A10 111.14597 A11 109.3861 A12 109.3861 D1 180. D2 -62.67813 D3 62.67813 D4 121.35762 D5 -121.35762 D6 180. D7 180. D8 -59.97428 D9 59.97428 D10 -58.09079 D11 58.09079 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 1.538242 3 6 0 1.415288 0.000000 2.089704 4 35 0 1.419827 0.000000 4.087274 5 1 0 1.977631 -0.892078 1.814203 6 1 0 1.977631 0.892078 1.814203 7 1 0 -0.537187 0.881520 1.909259 8 1 0 -0.537187 -0.881520 1.909259 9 6 0 -1.417235 0.000000 -0.582530 10 1 0 -1.392568 0.000000 -1.677889 11 1 0 -1.977705 -0.885533 -0.259562 12 1 0 -1.977705 0.885533 -0.259562 13 1 0 0.547660 0.879538 -0.364589 14 1 0 0.547660 -0.879538 -0.364589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538242 0.000000 3 C 2.523867 1.518931 0.000000 4 Br 4.326860 2.917786 1.997575 0.000000 5 H 2.828101 2.187003 1.089924 2.504756 0.000000 6 H 2.828101 2.187003 1.089924 2.504756 1.784156 7 H 2.170465 1.096951 2.149837 3.057897 3.078798 8 H 2.170465 1.096951 2.149837 3.057897 2.516636 9 C 1.532284 2.550731 3.894101 5.464064 4.250322 10 H 2.180495 3.504675 4.698811 6.414568 4.934445 11 H 2.182397 2.815597 4.220856 5.587699 4.466008 12 H 2.182397 2.815597 4.220856 5.587699 4.806775 13 H 1.098382 2.166629 2.747712 4.620968 3.151281 14 H 1.098382 2.166629 2.747712 4.620968 2.606166 6 7 8 9 10 6 H 0.000000 7 H 2.516636 0.000000 8 H 3.078798 1.763040 0.000000 9 C 4.250322 2.785781 2.785781 0.000000 10 H 4.934445 3.791621 3.791621 1.095637 0.000000 11 H 4.806775 3.146641 2.603630 1.096633 1.771498 12 H 4.466008 2.603630 3.146641 1.096633 1.771498 13 H 2.606166 2.519381 3.073858 2.163769 2.502565 14 H 3.151281 3.073858 2.519381 2.163769 2.502565 11 12 13 14 11 H 0.000000 12 H 1.771066 0.000000 13 H 3.082852 2.527556 0.000000 14 H 2.527556 3.082852 1.759076 0.000000 Stoichiometry C4H9Br Framework group CS[SG(C4HBr),X(H8)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.500808 0.446227 0.000000 2 6 0 1.122480 -0.236708 0.000000 3 6 0 0.000000 0.786615 0.000000 4 35 0 -1.791920 -0.096181 0.000000 5 1 0 -0.002803 1.412812 0.892078 6 1 0 -0.002803 1.412812 -0.892078 7 1 0 1.028529 -0.882771 -0.881520 8 1 0 1.028529 -0.882771 0.881520 9 6 0 3.651990 -0.565047 0.000000 10 1 0 4.622526 -0.056637 0.000000 11 1 0 3.611430 -1.210640 0.885533 12 1 0 3.611430 -1.210640 -0.885533 13 1 0 2.584349 1.098820 -0.879538 14 1 0 2.584349 1.098820 0.879538 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6739567 0.8953130 0.8652349 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 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 **** 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 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 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 **** 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 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 76 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 108 basis functions, 231 primitive gaussians, 108 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 307.1552187873 Hartrees. NAtoms= 14 NActive= 14 NUniq= 10 SFac= 1.96D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.500808 0.446227 0.000000 2 C 2 1.9255 1.100 1.122480 -0.236708 0.000000 3 C 3 1.9255 1.100 0.000000 0.786615 0.000000 4 Br 4 2.0945 1.100 -1.791920 -0.096181 0.000000 5 H 5 1.4430 1.100 -0.002803 1.412812 0.892078 6 H 6 1.4430 1.100 -0.002803 1.412812 -0.892078 7 H 7 1.4430 1.100 1.028529 -0.882771 -0.881520 8 H 8 1.4430 1.100 1.028529 -0.882771 0.881520 9 C 9 1.9255 1.100 3.651990 -0.565047 0.000000 10 H 10 1.4430 1.100 4.622526 -0.056637 0.000000 11 H 11 1.4430 1.100 3.611430 -1.210640 0.885533 12 H 12 1.4430 1.100 3.611430 -1.210640 -0.885533 13 H 13 1.4430 1.100 2.584349 1.098820 -0.879538 14 H 14 1.4430 1.100 2.584349 1.098820 0.879538 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 7.53D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 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') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=28559689. 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. Inv3: Mode=1 IEnd= 4907523. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 479. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1279 991. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 479. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1279 991. EnCoef did 100 forward-backward iterations Error on total polarization charges = 0.00938 SCF Done: E(RB3LYP) = -2729.56587046 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0064 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.89630 -61.85894 -56.37951 -56.37604 -56.37597 Alpha occ. eigenvalues -- -10.23947 -10.19114 -10.18593 -10.17448 -8.57054 Alpha occ. eigenvalues -- -6.52379 -6.51206 -6.51193 -2.63954 -2.63628 Alpha occ. eigenvalues -- -2.63618 -2.62683 -2.62683 -0.81900 -0.76970 Alpha occ. eigenvalues -- -0.70466 -0.62264 -0.58557 -0.48462 -0.43567 Alpha occ. eigenvalues -- -0.43148 -0.41293 -0.37717 -0.36763 -0.34609 Alpha occ. eigenvalues -- -0.33137 -0.32899 -0.27523 -0.27485 Alpha virt. eigenvalues -- -0.00040 0.09410 0.11774 0.12615 0.14475 Alpha virt. eigenvalues -- 0.17151 0.17432 0.17749 0.19385 0.19439 Alpha virt. eigenvalues -- 0.22980 0.23922 0.24488 0.29198 0.43595 Alpha virt. eigenvalues -- 0.43693 0.45630 0.45787 0.47746 0.49923 Alpha virt. eigenvalues -- 0.51099 0.51871 0.54983 0.55531 0.59965 Alpha virt. eigenvalues -- 0.60075 0.63471 0.66720 0.73952 0.74835 Alpha virt. eigenvalues -- 0.77563 0.81488 0.82605 0.85480 0.89103 Alpha virt. eigenvalues -- 0.90551 0.92191 0.92416 0.92901 0.94995 Alpha virt. eigenvalues -- 0.96177 0.98906 1.09391 1.13153 1.35944 Alpha virt. eigenvalues -- 1.44006 1.45973 1.49076 1.57001 1.61821 Alpha virt. eigenvalues -- 1.73040 1.82013 1.87356 1.89344 1.94265 Alpha virt. eigenvalues -- 1.94467 2.00262 2.03901 2.10797 2.23989 Alpha virt. eigenvalues -- 2.24243 2.26284 2.37501 2.38596 2.40230 Alpha virt. eigenvalues -- 2.55212 2.65588 2.75050 4.11001 4.21946 Alpha virt. eigenvalues -- 4.34622 4.50410 8.61778 72.82526 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.89630 -61.85894 -56.37951 -56.37604 -56.37597 1 1 C 1S -0.00001 -0.00007 0.00004 -0.00004 0.00000 2 2S -0.00003 -0.00029 0.00015 -0.00024 0.00000 3 2PX -0.00002 -0.00015 0.00017 -0.00013 0.00000 4 2PY -0.00002 -0.00018 -0.00001 -0.00001 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 6 3S 0.00037 0.00322 -0.00190 0.00250 0.00000 7 3PX -0.00009 -0.00083 -0.00053 -0.00065 0.00000 8 3PY 0.00002 0.00017 0.00069 -0.00088 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10PY 0.85980 63 10PZ 0.96085 64 11XX 1.05429 65 11YY 1.05461 66 11ZZ 1.05468 67 11XY 1.99053 68 11XZ 1.99068 69 11YZ 1.99091 70 12XX 0.08979 71 12YY 0.05353 72 12ZZ 0.04616 73 12XY 0.02382 74 12XZ 0.01524 75 12YZ 0.01182 76 5 H 1S 0.52699 77 2S 0.27146 78 6 H 1S 0.52699 79 2S 0.27146 80 7 H 1S 0.52837 81 2S 0.31547 82 8 H 1S 0.52837 83 2S 0.31547 84 9 C 1S 1.99188 85 2S 0.67694 86 2PX 0.70212 87 2PY 0.70254 88 2PZ 0.71659 89 3S 0.63762 90 3PX 0.31469 91 3PY 0.32162 92 3PZ 0.35660 93 4XX 0.00287 94 4YY -0.00216 95 4ZZ 0.00499 96 4XY 0.00821 97 4XZ 0.00115 98 4YZ 0.01255 99 10 H 1S 0.52621 100 2S 0.32393 101 11 H 1S 0.52624 102 2S 0.32467 103 12 H 1S 0.52624 104 2S 0.32467 105 13 H 1S 0.53000 106 2S 0.32539 107 14 H 1S 0.53000 108 2S 0.32539 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.974159 0.360989 -0.036987 0.004356 -0.002254 -0.002254 2 C 0.360989 5.021462 0.354491 -0.046498 -0.034334 -0.034334 3 C -0.036987 0.354491 5.078399 0.235262 0.370133 0.370133 4 Br 0.004356 -0.046498 0.235262 35.085125 -0.037813 -0.037813 5 H -0.002254 -0.034334 0.370133 -0.037813 0.532692 -0.033645 6 H -0.002254 -0.034334 0.370133 -0.037813 -0.033645 0.532692 7 H -0.036239 0.377522 -0.039648 0.001060 0.005125 -0.005218 8 H -0.036239 0.377522 -0.039648 0.001060 -0.005218 0.005125 9 C 0.373488 -0.040259 0.003504 -0.000137 -0.000026 -0.000026 10 H -0.027940 0.004044 -0.000133 0.000002 0.000002 0.000002 11 H -0.034538 -0.004617 0.000046 -0.000002 0.000002 0.000005 12 H -0.034538 -0.004617 0.000046 -0.000002 0.000005 0.000002 13 H 0.378703 -0.039934 -0.003292 -0.000032 -0.000419 0.004203 14 H 0.378703 -0.039934 -0.003292 -0.000032 0.004203 -0.000419 7 8 9 10 11 12 1 C -0.036239 -0.036239 0.373488 -0.027940 -0.034538 -0.034538 2 C 0.377522 0.377522 -0.040259 0.004044 -0.004617 -0.004617 3 C -0.039648 -0.039648 0.003504 -0.000133 0.000046 0.000046 4 Br 0.001060 0.001060 -0.000137 0.000002 -0.000002 -0.000002 5 H 0.005125 -0.005218 -0.000026 0.000002 0.000002 0.000005 6 H -0.005218 0.005125 -0.000026 0.000002 0.000005 0.000002 7 H 0.576944 -0.037127 -0.002916 -0.000022 -0.000379 0.004453 8 H -0.037127 0.576944 -0.002916 -0.000022 0.004453 -0.000379 9 C -0.002916 -0.002916 5.059337 0.374122 0.378757 0.378757 10 H -0.000022 -0.000022 0.374122 0.566176 -0.030303 -0.030303 11 H -0.000379 0.004453 0.378757 -0.030303 0.568821 -0.031992 12 H 0.004453 -0.000379 0.378757 -0.030303 -0.031992 0.568821 13 H -0.005134 0.005417 -0.036734 -0.002747 0.005015 -0.004356 14 H 0.005417 -0.005134 -0.036734 -0.002747 -0.004356 0.005015 13 14 1 C 0.378703 0.378703 2 C -0.039934 -0.039934 3 C -0.003292 -0.003292 4 Br -0.000032 -0.000032 5 H -0.000419 0.004203 6 H 0.004203 -0.000419 7 H -0.005134 0.005417 8 H 0.005417 -0.005134 9 C -0.036734 -0.036734 10 H -0.002747 -0.002747 11 H 0.005015 -0.004356 12 H -0.004356 0.005015 13 H 0.593368 -0.038668 14 H -0.038668 0.593368 Mulliken charges: 1 1 C -0.259411 2 C -0.251503 3 C -0.289014 4 Br -0.204537 5 H 0.201547 6 H 0.201547 7 H 0.156163 8 H 0.156163 9 C -0.448220 10 H 0.149869 11 H 0.149088 12 H 0.149088 13 H 0.144610 14 H 0.144610 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029809 2 C 0.060823 3 C 0.114081 4 Br -0.204537 9 C -0.000176 Electronic spatial extent (au): = 1261.9077 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7980 Y= 1.0364 Z= -0.0000 Tot= 2.9838 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.0849 YY= -44.2207 ZZ= -44.6708 XY= 0.5641 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7594 YY= 1.1048 ZZ= 0.6546 XY= 0.5641 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -49.4442 YYY= -0.4751 ZZZ= 0.0000 XYY= -18.0682 XXY= -2.1031 XXZ= -0.0000 XZZ= -16.1092 YZZ= 0.1133 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1308.7168 YYYY= -133.9604 ZZZZ= -74.5926 XXXY= 39.8817 XXXZ= -0.0000 YYYX= 21.8932 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -244.8599 XXZZ= -235.1629 YYZZ= -31.1648 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 5.9260 N-N= 3.071552187873D+02 E-N=-7.112879730372D+03 KE= 2.712267387818D+03 Symmetry A' KE= 2.327264196692D+03 Symmetry A" KE= 3.850031911252D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.896299 583.629961 2 O -61.858940 119.606905 3 O -56.379512 117.129006 4 O -56.376043 117.146565 5 O -56.375974 117.148406 6 O -10.239465 15.886558 7 O -10.191136 15.884398 8 O -10.185934 15.885429 9 O -10.174477 15.882661 10 O -8.570543 27.623786 11 O -6.523786 26.131397 12 O -6.512057 26.149234 13 O -6.511930 26.150182 14 O -2.639543 21.385716 15 O -2.636279 21.396053 16 O -2.636176 21.396380 17 O -2.626830 21.403861 18 O -2.626828 21.403602 19 O -0.819001 1.789378 20 O -0.769697 2.220105 21 O -0.704660 2.200683 22 O -0.622640 1.747287 23 O -0.585573 1.229201 24 O -0.484617 0.887123 25 O -0.435675 1.078435 26 O -0.431477 0.989360 27 O -0.412935 1.464131 28 O -0.377166 1.403334 29 O -0.367631 1.095075 30 O -0.346091 1.337572 31 O -0.331374 1.054893 32 O -0.328993 1.636040 33 O -0.275233 2.376316 34 O -0.274847 2.384661 35 V -0.000404 2.252370 36 V 0.094102 0.916168 37 V 0.117737 1.048373 38 V 0.126146 0.865274 39 V 0.144748 0.965206 40 V 0.171509 1.208592 41 V 0.174317 0.952502 42 V 0.177490 1.081696 43 V 0.193846 0.938781 44 V 0.194395 0.962486 45 V 0.229798 1.428940 46 V 0.239219 1.577208 47 V 0.244881 1.303948 48 V 0.291984 1.684205 49 V 0.435950 1.949336 50 V 0.436926 1.991896 51 V 0.456295 2.024877 52 V 0.457867 2.358351 53 V 0.477465 2.075700 54 V 0.499234 2.691479 55 V 0.510987 3.309693 56 V 0.518714 2.790835 57 V 0.549826 1.603505 58 V 0.555306 2.333615 59 V 0.599647 2.202728 60 V 0.600751 1.886826 61 V 0.634707 2.421662 62 V 0.667198 2.650523 63 V 0.739524 2.258872 64 V 0.748354 2.585261 65 V 0.775625 2.425602 66 V 0.814878 2.502739 67 V 0.826052 2.755500 68 V 0.854796 2.575255 69 V 0.891025 2.617882 70 V 0.905509 2.528509 71 V 0.921914 2.424919 72 V 0.924165 2.379220 73 V 0.929013 2.645568 74 V 0.949947 2.669505 75 V 0.961767 2.661597 76 V 0.989057 2.705838 77 V 1.093913 2.264909 78 V 1.131531 2.243977 79 V 1.359441 2.418975 80 V 1.440063 2.524713 81 V 1.459729 2.676670 82 V 1.490763 2.679641 83 V 1.570012 6.114016 84 V 1.618211 2.850723 85 V 1.730403 2.917101 86 V 1.820128 2.973446 87 V 1.873561 3.175569 88 V 1.893441 3.333110 89 V 1.942645 3.141216 90 V 1.944667 3.318250 91 V 2.002619 3.381652 92 V 2.039011 3.284572 93 V 2.107974 3.597165 94 V 2.239890 3.624883 95 V 2.242431 3.626075 96 V 2.262840 3.617030 97 V 2.375013 3.739224 98 V 2.385961 3.788258 99 V 2.402304 3.773127 100 V 2.552120 4.174460 101 V 2.655880 4.209125 102 V 2.750498 4.352820 103 V 4.110009 10.192188 104 V 4.219457 10.283811 105 V 4.346220 10.307330 106 V 4.504098 10.403622 107 V 8.617781 33.268920 108 V 72.825261 335.986147 Total kinetic energy from orbitals= 2.712267387818D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/513491/Gau-13003.EIn" output file "/scratch/webmo-13362/513491/Gau-13003.EOu" message file "/scratch/webmo-13362/513491/Gau-13003.EMs" fchk file "/scratch/webmo-13362/513491/Gau-13003.EFC" mat. el file "/scratch/webmo-13362/513491/Gau-13003.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/513491/Gau-13003.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 46 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 46 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 46 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 111 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 111 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 111 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 138 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 14 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 14 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 14 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 14 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 14 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 14 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 56 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 14 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 14 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 14 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 14 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 14 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 14 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 14 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 14 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 42 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 42 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 5886 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 5886 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 5886 length 5886 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 5886 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 11664 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 17658 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 108 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 11664 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 5886 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 5886 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 5886 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 5886 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: C4H9Br in acetonitrile NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.18589 2 C 1 s Val( 2s) 1.04489 -0.16453 3 C 1 s Ryd( 3s) 0.00083 1.36670 4 C 1 s Ryd( 4s) 0.00004 4.32069 5 C 1 px Val( 2p) 1.01729 -0.04203 6 C 1 px Ryd( 3p) 0.00152 0.66355 7 C 1 py Val( 2p) 1.14395 -0.06186 8 C 1 py Ryd( 3p) 0.00119 0.65401 9 C 1 pz Val( 2p) 1.24304 -0.07828 10 C 1 pz Ryd( 3p) 0.00281 0.80583 11 C 1 dxy Ryd( 3d) 0.00072 2.25366 12 C 1 dxz Ryd( 3d) 0.00021 1.87076 13 C 1 dyz Ryd( 3d) 0.00175 2.19321 14 C 1 dx2y2 Ryd( 3d) 0.00060 2.00388 15 C 1 dz2 Ryd( 3d) 0.00078 2.10774 16 C 2 s Cor( 1s) 1.99999 -10.19110 17 C 2 s Val( 2s) 1.04821 -0.17188 18 C 2 s Ryd( 3s) 0.00113 1.37119 19 C 2 s Ryd( 4s) 0.00005 4.30267 20 C 2 px Val( 2p) 1.02505 -0.05456 21 C 2 px Ryd( 3p) 0.00230 0.66267 22 C 2 py Val( 2p) 1.14387 -0.07209 23 C 2 py Ryd( 3p) 0.00131 0.64884 24 C 2 pz Val( 2p) 1.25546 -0.08735 25 C 2 pz Ryd( 3p) 0.00389 0.82586 26 C 2 dxy Ryd( 3d) 0.00097 2.24371 27 C 2 dxz Ryd( 3d) 0.00022 1.86477 28 C 2 dyz Ryd( 3d) 0.00167 2.18358 29 C 2 dx2y2 Ryd( 3d) 0.00046 1.99009 30 C 2 dz2 Ryd( 3d) 0.00087 2.10790 31 C 3 s Cor( 1s) 1.99999 -10.23942 32 C 3 s Val( 2s) 1.13442 -0.25555 33 C 3 s Ryd( 3s) 0.00081 1.22314 34 C 3 s Ryd( 4s) 0.00003 4.19393 35 C 3 px Val( 2p) 0.91391 -0.12669 36 C 3 px Ryd( 3p) 0.00272 0.67917 37 C 3 py Val( 2p) 1.11905 -0.10799 38 C 3 py Ryd( 3p) 0.00228 0.60874 39 C 3 pz Val( 2p) 1.27961 -0.11401 40 C 3 pz Ryd( 3p) 0.00206 0.70385 41 C 3 dxy Ryd( 3d) 0.00124 2.08943 42 C 3 dxz Ryd( 3d) 0.00042 1.76703 43 C 3 dyz Ryd( 3d) 0.00191 2.17003 44 C 3 dx2y2 Ryd( 3d) 0.00099 1.86527 45 C 3 dz2 Ryd( 3d) 0.00124 2.00301 46 Br 4 s Cor( 1s) 2.00000 -475.16915 47 Br 4 s Cor( 2s) 2.00000 -51.03487 48 Br 4 s Cor( 3s) 1.99993 -27.08332 49 Br 4 s Val( 4s) 1.89537 -0.71954 50 Br 4 s Ryd( 5s) 0.00216 0.43772 51 Br 4 s Ryd( 6s) 0.00002 1.86155 52 Br 4 s Ryd( 8s) 0.00000 44.52938 53 Br 4 s Ryd( 7s) 0.00000 36.53935 54 Br 4 px Cor( 3p) 2.00000 -23.74834 55 Br 4 px Cor( 2p) 1.99998 -39.15149 56 Br 4 px Val( 4p) 1.36543 -0.24074 57 Br 4 px Ryd( 5p) 0.00241 0.58838 58 Br 4 py Cor( 3p) 2.00000 -23.74222 59 Br 4 py Cor( 2p) 2.00000 -39.14874 60 Br 4 py Val( 4p) 1.82819 -0.26932 61 Br 4 py Ryd( 5p) 0.00116 0.54155 62 Br 4 pz Cor( 3p) 2.00000 -23.74005 63 Br 4 pz Cor( 2p) 2.00000 -39.14777 64 Br 4 pz Val( 4p) 1.98855 -0.27990 65 Br 4 pz Ryd( 5p) 0.00085 0.54084 66 Br 4 dxy Cor( 3d) 1.99999 -2.63636 67 Br 4 dxy Ryd( 4d) 0.00235 0.77642 68 Br 4 dxz Cor( 3d) 2.00000 -2.63430 69 Br 4 dxz Ryd( 4d) 0.00079 0.64441 70 Br 4 dyz Cor( 3d) 2.00000 -2.62871 71 Br 4 dyz Ryd( 4d) 0.00042 0.52841 72 Br 4 dx2y2 Cor( 3d) 1.99999 -2.63633 73 Br 4 dx2y2 Ryd( 4d) 0.00192 0.75347 74 Br 4 dz2 Cor( 3d) 2.00000 -2.62995 75 Br 4 dz2 Ryd( 4d) 0.00109 0.62410 76 H 5 s Val( 1s) 0.73830 0.10851 77 H 5 s Ryd( 2s) 0.00151 0.62277 78 H 6 s Val( 1s) 0.73830 0.10851 79 H 6 s Ryd( 2s) 0.00151 0.62277 80 H 7 s Val( 1s) 0.75363 0.10516 81 H 7 s Ryd( 2s) 0.00192 0.66983 82 H 8 s Val( 1s) 0.75363 0.10516 83 H 8 s Ryd( 2s) 0.00192 0.66983 84 C 9 s Cor( 1s) 1.99999 -10.17444 85 C 9 s Val( 2s) 1.10876 -0.18196 86 C 9 s Ryd( 3s) 0.00030 1.27134 87 C 9 s Ryd( 4s) 0.00003 4.25486 88 C 9 px Val( 2p) 1.15135 -0.06109 89 C 9 px Ryd( 3p) 0.00156 0.65121 90 C 9 py Val( 2p) 1.17007 -0.06314 91 C 9 py Ryd( 3p) 0.00114 0.61644 92 C 9 pz Val( 2p) 1.24154 -0.07579 93 C 9 pz Ryd( 3p) 0.00113 0.65275 94 C 9 dxy Ryd( 3d) 0.00096 2.20461 95 C 9 dxz Ryd( 3d) 0.00008 1.81273 96 C 9 dyz Ryd( 3d) 0.00159 2.18705 97 C 9 dx2y2 Ryd( 3d) 0.00060 1.92691 98 C 9 dz2 Ryd( 3d) 0.00092 2.08631 99 H 10 s Val( 1s) 0.76162 0.10877 100 H 10 s Ryd( 2s) 0.00074 0.65858 101 H 11 s Val( 1s) 0.76937 0.10388 102 H 11 s Ryd( 2s) 0.00100 0.67195 103 H 12 s Val( 1s) 0.76937 0.10388 104 H 12 s Ryd( 2s) 0.00100 0.67195 105 H 13 s Val( 1s) 0.76336 0.10593 106 H 13 s Ryd( 2s) 0.00155 0.67171 107 H 14 s Val( 1s) 0.76336 0.10593 108 H 14 s Ryd( 2s) 0.00155 0.67171 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.45963 1.99999 4.44917 0.01046 6.45963 C 2 -0.48544 1.99999 4.47258 0.01287 6.48544 C 3 -0.46067 1.99999 4.44698 0.01370 6.46067 Br 4 -0.09060 27.99989 7.07755 0.01316 35.09060 H 5 0.26018 0.00000 0.73830 0.00151 0.73982 H 6 0.26018 0.00000 0.73830 0.00151 0.73982 H 7 0.24445 0.00000 0.75363 0.00192 0.75555 H 8 0.24445 0.00000 0.75363 0.00192 0.75555 C 9 -0.68001 1.99999 4.67171 0.00831 6.68001 H 10 0.23764 0.00000 0.76162 0.00074 0.76236 H 11 0.22963 0.00000 0.76937 0.00100 0.77037 H 12 0.22963 0.00000 0.76937 0.00100 0.77037 H 13 0.23510 0.00000 0.76336 0.00155 0.76490 H 14 0.23510 0.00000 0.76336 0.00155 0.76490 ==================================================================== * Total * 0.00000 35.99986 31.92894 0.07120 68.00000 Natural Population --------------------------------------------------------- Core 35.99986 ( 99.9996% of 36) Valence 31.92894 ( 99.7779% of 32) Natural Minimal Basis 67.92880 ( 99.8953% of 68) Natural Rydberg Basis 0.07120 ( 0.1047% of 68) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.04)2p( 3.40)3p( 0.01) C 2 [core]2s( 1.05)2p( 3.42)3p( 0.01) C 3 [core]2s( 1.13)2p( 3.31)3p( 0.01)3d( 0.01) Br 4 [core]4s( 1.90)4p( 5.18)4d( 0.01) H 5 1s( 0.74) H 6 1s( 0.74) H 7 1s( 0.75) H 8 1s( 0.75) C 9 [core]2s( 1.11)2p( 3.56) H 10 1s( 0.76) H 11 1s( 0.77) H 12 1s( 0.77) H 13 1s( 0.76) H 14 1s( 0.76) 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 67.79224 0.20776 18 13 0 3 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 35.99986 (100.000% of 36) Valence Lewis 31.79238 ( 99.351% of 32) ================== ============================= Total Lewis 67.79224 ( 99.694% of 68) ----------------------------------------------------- Valence non-Lewis 0.16532 ( 0.243% of 68) Rydberg non-Lewis 0.04244 ( 0.062% of 68) ================== ============================= Total non-Lewis 0.20776 ( 0.306% of 68) ------------------------------------------------------- (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. (2.00000) CR ( 1)Br 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 0.0000 0.0000 0.0000 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 ( 2)Br 4 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 6. (1.99993) CR ( 3)Br 4 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 7. (2.00000) CR ( 4)Br 4 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 8. (1.99998) CR ( 5)Br 4 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 9. (2.00000) CR ( 6)Br 4 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 10. (2.00000) CR ( 7)Br 4 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 11. (2.00000) CR ( 8)Br 4 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 12. (2.00000) CR ( 9)Br 4 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 13. (1.99999) CR (10)Br 4 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 14. (2.00000) CR (11)Br 4 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 15. (2.00000) CR (12)Br 4 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 16. (1.99999) CR (13)Br 4 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 17. (2.00000) CR (14)Br 4 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 18. (1.99999) CR ( 1) C 9 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. (1.99754) LP ( 1)Br 4 s( 88.28%)p 0.13( 11.72%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.9395 0.0083 0.0000 0.0000 0.0000 0.0000 0.0000 0.2826 0.0053 0.0000 0.0000 0.1931 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0014 0.0000 -0.0018 20. (1.98922) LP ( 2)Br 4 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0140 0.0000 0.0000 0.0000 0.0109 0.0000 0.0042 0.0000 0.0000 0.0000 0.0000 21. (1.98395) LP ( 3)Br 4 s( 0.19%)p99.99( 99.80%)d 0.08( 0.01%) 0.0000 0.0000 0.0000 0.0431 -0.0003 0.0011 -0.0001 0.0000 0.0000 0.0000 0.4617 -0.0059 0.0000 0.0000 -0.8858 0.0112 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0104 0.0000 0.0001 22. (1.97336) BD ( 1) C 1- C 2 ( 49.22%) 0.7016* C 1 s( 26.88%)p 2.72( 73.07%)d 0.00( 0.05%) 0.0000 0.5184 -0.0088 -0.0016 -0.7649 -0.0031 -0.3815 -0.0042 0.0000 0.0000 0.0154 0.0000 0.0000 0.0116 -0.0115 ( 50.78%) 0.7126* C 2 s( 27.60%)p 2.62( 72.36%)d 0.00( 0.05%) 0.0000 0.5253 -0.0075 -0.0022 0.7591 0.0030 0.3837 -0.0023 0.0000 0.0000 0.0168 0.0000 0.0000 0.0081 -0.0119 23. (1.98759) BD ( 1) C 1- C 9 ( 50.60%) 0.7113* C 1 s( 27.40%)p 2.65( 72.55%)d 0.00( 0.05%) 0.0000 0.5233 -0.0144 -0.0014 0.6366 0.0130 -0.5657 0.0053 0.0000 0.0000 -0.0187 0.0000 0.0000 0.0007 -0.0112 ( 49.40%) 0.7029* C 9 s( 28.54%)p 2.50( 71.40%)d 0.00( 0.05%) 0.0000 0.5341 -0.0113 -0.0027 -0.6353 0.0014 0.5571 0.0135 0.0000 0.0000 -0.0193 0.0000 0.0000 0.0029 -0.0113 24. (1.98217) BD ( 1) C 1- H 13 ( 61.92%) 0.7869* C 1 s( 22.87%)p 3.37( 77.04%)d 0.00( 0.09%) 0.0000 0.4782 0.0097 0.0013 0.0661 0.0073 0.5163 0.0046 -0.7066 0.0128 0.0018 -0.0026 -0.0245 -0.0083 0.0142 ( 38.08%) 0.6171* H 13 s(100.00%) 1.0000 0.0026 25. (1.98217) BD ( 1) C 1- H 14 ( 61.92%) 0.7869* C 1 s( 22.87%)p 3.37( 77.04%)d 0.00( 0.09%) 0.0000 0.4782 0.0097 0.0013 0.0661 0.0073 0.5163 0.0046 0.7066 -0.0128 0.0018 0.0026 0.0245 -0.0083 0.0142 ( 38.08%) 0.6171* H 14 s(100.00%) 1.0000 0.0026 26. (1.99097) BD ( 1) C 2- C 3 ( 48.97%) 0.6998* C 2 s( 26.64%)p 2.75( 73.30%)d 0.00( 0.06%) 0.0000 0.5158 -0.0180 -0.0014 -0.6426 -0.0157 0.5655 0.0020 0.0000 0.0000 -0.0215 0.0000 0.0000 0.0017 -0.0124 ( 51.03%) 0.7144* C 3 s( 32.53%)p 2.07( 67.41%)d 0.00( 0.06%) 0.0000 0.5702 -0.0142 -0.0021 0.5709 0.0051 -0.5899 -0.0133 0.0000 0.0000 -0.0204 0.0000 0.0000 -0.0011 -0.0118 27. (1.98120) BD ( 1) C 2- H 7 ( 62.42%) 0.7901* C 2 s( 22.90%)p 3.36( 77.01%)d 0.00( 0.09%) 0.0000 0.4785 0.0098 0.0016 -0.0702 -0.0008 -0.5155 -0.0069 -0.7065 0.0158 0.0027 0.0047 0.0238 -0.0071 0.0149 ( 37.58%) 0.6130* H 7 s(100.00%) 1.0000 0.0033 28. (1.98120) BD ( 1) C 2- H 8 ( 62.42%) 0.7901* C 2 s( 22.90%)p 3.36( 77.01%)d 0.00( 0.09%) 0.0000 0.4785 0.0098 0.0016 -0.0702 -0.0008 -0.5155 -0.0069 0.7065 -0.0158 0.0027 -0.0047 -0.0238 -0.0071 0.0149 ( 37.58%) 0.6130* H 8 s(100.00%) 1.0000 0.0033 29. (1.99029) BD ( 1) C 3-Br 4 ( 44.43%) 0.6666* C 3 s( 13.88%)p 6.19( 85.96%)d 0.01( 0.16%) 0.0000 -0.3722 -0.0180 -0.0017 0.8188 -0.0160 0.4340 -0.0216 0.0000 0.0000 -0.0268 0.0000 0.0000 -0.0198 0.0215 ( 55.57%) 0.7454*Br 4 s( 11.67%)p 7.54( 87.96%)d 0.03( 0.37%) 0.0000 0.0000 0.0000 0.3390 -0.0419 0.0001 0.0001 0.0000 0.0000 0.0000 -0.8372 -0.0429 0.0000 0.0000 -0.4199 -0.0229 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0321 0.0000 0.0310 30. (1.99035) BD ( 1) C 3- H 5 ( 63.34%) 0.7959* C 3 s( 26.81%)p 2.73( 73.09%)d 0.00( 0.10%) 0.0000 0.5178 0.0006 0.0005 -0.0199 -0.0073 0.4806 0.0110 0.7067 -0.0039 -0.0017 -0.0013 0.0249 -0.0080 0.0166 ( 36.66%) 0.6055* H 5 s(100.00%) 1.0000 0.0035 31. (1.99035) BD ( 1) C 3- H 6 ( 63.34%) 0.7959* C 3 s( 26.81%)p 2.73( 73.09%)d 0.00( 0.10%) 0.0000 0.5178 0.0006 0.0005 -0.0199 -0.0073 0.4806 0.0110 -0.7067 0.0039 -0.0017 0.0013 -0.0249 -0.0080 0.0166 ( 36.66%) 0.6055* H 6 s(100.00%) 1.0000 0.0035 32. (1.98956) BD ( 1) C 9- H 10 ( 61.87%) 0.7865* C 9 s( 23.96%)p 3.17( 75.95%)d 0.00( 0.09%) 0.0000 0.4895 0.0010 0.0009 0.7695 0.0000 0.4089 -0.0130 0.0000 0.0000 0.0213 0.0000 0.0000 0.0134 -0.0148 ( 38.13%) 0.6175* H 10 s(100.00%) 1.0000 0.0003 33. (1.99123) BD ( 1) C 9- H 11 ( 61.60%) 0.7848* C 9 s( 23.74%)p 3.21( 76.17%)d 0.00( 0.09%) 0.0000 0.4873 0.0042 0.0007 -0.0384 0.0140 -0.5105 -0.0046 0.7067 -0.0046 0.0014 -0.0026 -0.0241 -0.0084 0.0143 ( 38.40%) 0.6197* H 11 s(100.00%) 1.0000 0.0012 34. (1.99123) BD ( 1) C 9- H 12 ( 61.60%) 0.7848* C 9 s( 23.74%)p 3.21( 76.17%)d 0.00( 0.09%) 0.0000 0.4873 0.0042 0.0007 -0.0384 0.0140 -0.5105 -0.0046 -0.7067 0.0046 0.0014 0.0026 0.0241 -0.0084 0.0143 ( 38.40%) 0.6197* H 12 s(100.00%) 1.0000 0.0012 ---------------- non-Lewis ---------------------------------------------------- 35. (0.01684) BD*( 1) C 1- C 2 ( 50.78%) 0.7126* C 1 s( 26.88%)p 2.72( 73.07%)d 0.00( 0.05%) 0.0000 0.5184 -0.0088 -0.0016 -0.7649 -0.0031 -0.3815 -0.0042 0.0000 0.0000 0.0154 0.0000 0.0000 0.0116 -0.0115 ( 49.22%) -0.7016* C 2 s( 27.60%)p 2.62( 72.36%)d 0.00( 0.05%) 0.0000 0.5253 -0.0075 -0.0022 0.7591 0.0030 0.3837 -0.0023 0.0000 0.0000 0.0168 0.0000 0.0000 0.0081 -0.0119 36. (0.00562) BD*( 1) C 1- C 9 ( 49.40%) 0.7029* C 1 s( 27.40%)p 2.65( 72.55%)d 0.00( 0.05%) 0.0000 -0.5233 0.0144 0.0014 -0.6366 -0.0130 0.5657 -0.0053 0.0000 0.0000 0.0187 0.0000 0.0000 -0.0007 0.0112 ( 50.60%) -0.7113* C 9 s( 28.54%)p 2.50( 71.40%)d 0.00( 0.05%) 0.0000 -0.5341 0.0113 0.0027 0.6353 -0.0014 -0.5571 -0.0135 0.0000 0.0000 0.0193 0.0000 0.0000 -0.0029 0.0113 37. (0.01374) BD*( 1) C 1- H 13 ( 38.08%) 0.6171* C 1 s( 22.87%)p 3.37( 77.04%)d 0.00( 0.09%) 0.0000 -0.4782 -0.0097 -0.0013 -0.0661 -0.0073 -0.5163 -0.0046 0.7066 -0.0128 -0.0018 0.0026 0.0245 0.0083 -0.0142 ( 61.92%) -0.7869* H 13 s(100.00%) -1.0000 -0.0026 38. (0.01374) BD*( 1) C 1- H 14 ( 38.08%) 0.6171* C 1 s( 22.87%)p 3.37( 77.04%)d 0.00( 0.09%) 0.0000 -0.4782 -0.0097 -0.0013 -0.0661 -0.0073 -0.5163 -0.0046 -0.7066 0.0128 -0.0018 -0.0026 -0.0245 0.0083 -0.0142 ( 61.92%) -0.7869* H 14 s(100.00%) -1.0000 -0.0026 39. (0.01467) BD*( 1) C 2- C 3 ( 51.03%) 0.7144* C 2 s( 26.64%)p 2.75( 73.30%)d 0.00( 0.06%) 0.0000 -0.5158 0.0180 0.0014 0.6426 0.0157 -0.5655 -0.0020 0.0000 0.0000 0.0215 0.0000 0.0000 -0.0017 0.0124 ( 48.97%) -0.6998* C 3 s( 32.53%)p 2.07( 67.41%)d 0.00( 0.06%) 0.0000 -0.5702 0.0142 0.0021 -0.5709 -0.0051 0.5899 0.0133 0.0000 0.0000 0.0204 0.0000 0.0000 0.0011 0.0118 40. (0.01456) BD*( 1) C 2- H 7 ( 37.58%) 0.6130* C 2 s( 22.90%)p 3.36( 77.01%)d 0.00( 0.09%) 0.0000 -0.4785 -0.0098 -0.0016 0.0702 0.0008 0.5155 0.0069 0.7065 -0.0158 -0.0027 -0.0047 -0.0238 0.0071 -0.0149 ( 62.42%) -0.7901* H 7 s(100.00%) -1.0000 -0.0033 41. (0.01456) BD*( 1) C 2- H 8 ( 37.58%) 0.6130* C 2 s( 22.90%)p 3.36( 77.01%)d 0.00( 0.09%) 0.0000 -0.4785 -0.0098 -0.0016 0.0702 0.0008 0.5155 0.0069 -0.7065 0.0158 -0.0027 0.0047 0.0238 0.0071 -0.0149 ( 62.42%) -0.7901* H 8 s(100.00%) -1.0000 -0.0033 42. (0.02423) BD*( 1) C 3-Br 4 ( 55.57%) 0.7454* C 3 s( 13.88%)p 6.19( 85.96%)d 0.01( 0.16%) 0.0000 0.3722 0.0180 0.0017 -0.8188 0.0160 -0.4340 0.0216 0.0000 0.0000 0.0268 0.0000 0.0000 0.0198 -0.0215 ( 44.43%) -0.6666*Br 4 s( 11.67%)p 7.54( 87.96%)d 0.03( 0.37%) 0.0000 0.0000 0.0000 -0.3390 0.0419 -0.0001 -0.0001 0.0000 0.0000 0.0000 0.8372 0.0429 0.0000 0.0000 0.4199 0.0229 0.0000 0.0000 0.0000 0.0000 0.0000 0.0417 0.0000 0.0000 0.0000 0.0000 0.0000 0.0321 0.0000 -0.0310 43. (0.01368) BD*( 1) C 3- H 5 ( 36.66%) 0.6055* C 3 s( 26.81%)p 2.73( 73.09%)d 0.00( 0.10%) 0.0000 -0.5178 -0.0006 -0.0005 0.0199 0.0073 -0.4806 -0.0110 -0.7067 0.0039 0.0017 0.0013 -0.0249 0.0080 -0.0166 ( 63.34%) -0.7959* H 5 s(100.00%) -1.0000 -0.0035 44. (0.01368) BD*( 1) C 3- H 6 ( 36.66%) 0.6055* C 3 s( 26.81%)p 2.73( 73.09%)d 0.00( 0.10%) 0.0000 -0.5178 -0.0006 -0.0005 0.0199 0.0073 -0.4806 -0.0110 0.7067 -0.0039 0.0017 -0.0013 0.0249 0.0080 -0.0166 ( 63.34%) -0.7959* H 6 s(100.00%) -1.0000 -0.0035 45. (0.00470) BD*( 1) C 9- H 10 ( 38.13%) 0.6175* C 9 s( 23.96%)p 3.17( 75.95%)d 0.00( 0.09%) 0.0000 -0.4895 -0.0010 -0.0009 -0.7695 0.0000 -0.4089 0.0130 0.0000 0.0000 -0.0213 0.0000 0.0000 -0.0134 0.0148 ( 61.87%) -0.7865* H 10 s(100.00%) -1.0000 -0.0003 46. (0.00765) BD*( 1) C 9- H 11 ( 38.40%) 0.6197* C 9 s( 23.74%)p 3.21( 76.17%)d 0.00( 0.09%) 0.0000 -0.4873 -0.0042 -0.0007 0.0384 -0.0140 0.5105 0.0046 -0.7067 0.0046 -0.0014 0.0026 0.0241 0.0084 -0.0143 ( 61.60%) -0.7848* H 11 s(100.00%) -1.0000 -0.0012 47. (0.00765) BD*( 1) C 9- H 12 ( 38.40%) 0.6197* C 9 s( 23.74%)p 3.21( 76.17%)d 0.00( 0.09%) 0.0000 -0.4873 -0.0042 -0.0007 0.0384 -0.0140 0.5105 0.0046 0.7067 -0.0046 -0.0014 -0.0026 -0.0241 0.0084 -0.0143 ( 61.60%) -0.7848* H 12 s(100.00%) -1.0000 -0.0012 48. (0.00291) RY ( 1) C 1 s( 0.00%)p 1.00( 87.77%)d 0.14( 12.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0292 0.9364 0.0000 -0.0400 -0.3475 0.0000 0.0000 49. (0.00216) RY ( 2) C 1 s( 11.64%)p 6.89( 80.16%)d 0.70( 8.20%) 0.0000 -0.0036 0.3378 -0.0480 0.0004 0.6075 -0.0115 -0.6576 0.0000 0.0000 0.1921 0.0000 0.0000 -0.2000 0.0714 50. (0.00079) RY ( 3) C 1 s( 6.32%)p10.55( 66.73%)d 4.26( 26.95%) 0.0000 0.0103 0.2494 -0.0303 0.0026 -0.7054 -0.0115 -0.4117 0.0000 0.0000 -0.1670 0.0000 0.0000 -0.4735 0.1319 51. (0.00020) RY ( 4) C 1 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0028 -0.0322 0.0000 0.9794 -0.1992 0.0000 0.0000 52. (0.00015) RY ( 5) C 1 s( 30.38%)p 0.27( 8.24%)d 2.02( 61.38%) 0.0000 0.0059 0.3975 -0.3818 0.0066 -0.1691 0.0122 -0.2315 0.0000 0.0000 -0.2262 0.0000 0.0000 0.6765 -0.3240 53. (0.00005) RY ( 6) C 1 s( 20.68%)p 1.24( 25.60%)d 2.60( 53.72%) 54. (0.00003) RY ( 7) C 1 s( 56.11%)p 0.25( 13.98%)d 0.53( 29.90%) 55. (0.00000) RY ( 8) C 1 s( 41.69%)p 0.09( 3.87%)d 1.31( 54.45%) 56. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00( 12.25%)d 7.16( 87.75%) 57. (0.00000) RY (10) C 1 s( 33.15%)p 0.05( 1.60%)d 1.97( 65.25%) 58. (0.00381) RY ( 1) C 2 s( 0.00%)p 1.00( 91.05%)d 0.10( 8.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0315 0.9537 0.0000 0.0388 0.2966 0.0000 0.0000 59. (0.00218) RY ( 2) C 2 s( 7.60%)p11.43( 86.93%)d 0.72( 5.47%) 0.0000 -0.0038 0.2741 -0.0295 0.0061 -0.8854 0.0024 0.2919 0.0000 0.0000 0.1965 0.0000 0.0000 -0.1154 0.0527 60. (0.00160) RY ( 3) C 2 s( 16.74%)p 4.45( 74.50%)d 0.52( 8.75%) 0.0000 0.0091 0.4060 -0.0502 -0.0059 0.4312 0.0123 0.7476 0.0000 0.0000 0.0779 0.0000 0.0000 -0.2780 0.0645 61. (0.00037) RY ( 4) C 2 s( 38.24%)p 0.56( 21.29%)d 1.06( 40.47%) 0.0000 -0.0014 0.6183 -0.0113 0.0111 0.0021 0.0218 -0.4608 0.0000 0.0000 -0.4540 0.0000 0.0000 -0.4312 0.1123 62. (0.00017) RY ( 5) C 2 s( 0.00%)p 1.00( 0.56%)d99.99( 99.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.0742 0.0000 0.9913 0.1081 0.0000 0.0000 63. (0.00016) RY ( 6) C 2 s( 28.13%)p 0.05( 1.48%)d 2.50( 70.40%) 0.0000 -0.0036 -0.3494 0.3990 -0.0028 0.0280 0.0145 -0.1173 0.0000 0.0000 0.3588 0.0000 0.0000 -0.6710 0.3537 64. (0.00004) RY ( 7) C 2 s( 22.64%)p 0.64( 14.40%)d 2.78( 62.96%) 65. (0.00001) RY ( 8) C 2 s( 0.00%)p 1.00( 8.51%)d10.76( 91.49%) 66. (0.00001) RY ( 9) C 2 s( 63.25%)p 0.02( 1.27%)d 0.56( 35.48%) 67. (0.00000) RY (10) C 2 s( 23.35%)p 0.01( 0.34%)d 3.27( 76.30%) 68. (0.00299) RY ( 1) C 3 s( 1.08%)p76.04( 81.92%)d15.78( 17.00%) 0.0000 0.0006 0.1022 -0.0183 -0.0118 -0.9047 -0.0250 0.0033 0.0000 0.0000 0.0686 0.0000 0.0000 -0.3930 0.1044 69. (0.00238) RY ( 2) C 3 s( 0.00%)p 1.00( 84.85%)d 0.18( 15.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0079 0.9211 0.0000 0.3844 -0.0613 0.0000 0.0000 70. (0.00180) RY ( 3) C 3 s( 0.67%)p99.99( 85.76%)d20.35( 13.57%) 0.0000 -0.0096 0.0691 0.0424 0.0382 0.0432 -0.0065 0.9243 0.0000 0.0000 0.3663 0.0000 0.0000 -0.0214 -0.0329 71. (0.00048) RY ( 4) C 3 s( 0.00%)p 1.00( 0.62%)d99.99( 99.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0330 -0.0714 0.0000 0.3222 0.9434 0.0000 0.0000 72. (0.00037) RY ( 5) C 3 s( 63.82%)p 0.16( 10.24%)d 0.41( 25.94%) 0.0000 -0.0004 0.7862 -0.1419 0.0082 0.3153 -0.0067 -0.0536 0.0000 0.0000 -0.0524 0.0000 0.0000 -0.4914 0.1233 73. (0.00011) RY ( 6) C 3 s( 33.57%)p 0.22( 7.26%)d 1.76( 59.17%) 0.0000 0.0041 0.5445 -0.1980 0.0277 -0.2531 0.0172 -0.0865 0.0000 0.0000 0.1763 0.0000 0.0000 0.6760 -0.3220 74. (0.00004) RY ( 7) C 3 s( 5.73%)p 2.07( 11.89%)d14.37( 82.38%) 75. (0.00002) RY ( 8) C 3 s( 0.00%)p 1.00( 14.66%)d 5.82( 85.34%) 76. (0.00000) RY ( 9) C 3 s( 85.69%)p 0.01( 0.66%)d 0.16( 13.65%) 77. (0.00000) RY (10) C 3 s( 9.41%)p 0.28( 2.59%)d 9.36( 88.00%) 78. (0.00136) RY ( 1)Br 4 s( 1.88%)p18.19( 34.27%)d33.89( 63.85%) 0.0000 0.0000 0.0000 0.0049 0.1367 -0.0106 0.0054 0.0008 0.0000 0.0000 -0.0196 0.4124 0.0000 0.0000 -0.0075 -0.4149 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4266 0.0000 0.0000 0.0000 0.0000 0.0000 0.6648 0.0000 -0.1207 79. (0.00133) RY ( 2)Br 4 s( 0.00%)p 1.00( 34.03%)d 1.94( 65.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 0.5834 0.0000 0.0000 0.0000 0.6305 0.0000 0.5120 0.0000 0.0000 0.0000 0.0000 80. (0.00042) RY ( 3)Br 4 s( 17.83%)p 3.19( 56.95%)d 1.41( 25.22%) 0.0000 0.0000 0.0000 0.0190 0.4140 -0.0760 0.0265 -0.0005 0.0000 0.0000 -0.0716 0.5657 0.0000 0.0000 -0.0359 0.4931 0.0000 0.0000 0.0000 0.0000 0.0000 0.4248 0.0000 0.0000 0.0000 0.0000 0.0000 0.0947 0.0000 -0.2505 81. (0.00006) RY ( 4)Br 4 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 82. (0.00005) RY ( 5)Br 4 s( 40.26%)p 0.65( 26.29%)d 0.83( 33.45%) 83. (0.00002) RY ( 6)Br 4 s( 21.27%)p 0.76( 16.08%)d 2.95( 62.65%) 84. (0.00001) RY ( 7)Br 4 s( 88.86%)p 0.01( 1.29%)d 0.11( 9.85%) 85. (0.00000) RY ( 8)Br 4 s( 0.00%)p 1.00( 65.91%)d 0.52( 34.09%) 86. (0.00000) RY ( 9)Br 4 s( 6.32%)p 2.57( 16.23%)d12.26( 77.45%) 87. (0.00000) RY (10)Br 4 s( 99.41%)p 0.00( 0.16%)d 0.00( 0.43%) 88. (0.00000) RY (11)Br 4 s( 59.55%)p 0.48( 28.68%)d 0.20( 11.76%) 89. (0.00000) RY (12)Br 4 s( 64.48%)p 0.32( 20.57%)d 0.23( 14.95%) 90. (0.00152) RY ( 1) H 5 s(100.00%) -0.0035 1.0000 91. (0.00152) RY ( 1) H 6 s(100.00%) -0.0035 1.0000 92. (0.00193) RY ( 1) H 7 s(100.00%) -0.0033 1.0000 93. (0.00193) RY ( 1) H 8 s(100.00%) -0.0033 1.0000 94. (0.00200) RY ( 1) C 9 s( 1.56%)p55.42( 86.66%)d 7.53( 11.78%) 0.0000 -0.0083 0.1238 -0.0153 0.0170 0.7349 0.0143 0.5709 0.0000 0.0000 -0.0925 0.0000 0.0000 -0.3184 0.0886 95. (0.00137) RY ( 2) C 9 s( 0.00%)p 1.00( 81.06%)d 0.23( 18.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0185 0.9001 0.0000 -0.1892 0.3920 0.0000 0.0000 96. (0.00014) RY ( 3) C 9 s( 74.75%)p 0.12( 9.22%)d 0.21( 16.03%) 0.0000 0.0048 0.7917 -0.3474 -0.0013 -0.1788 -0.0066 0.2452 0.0000 0.0000 -0.1320 0.0000 0.0000 0.3488 -0.1459 97. (0.00009) RY ( 4) C 9 s( 13.13%)p 6.50( 85.32%)d 0.12( 1.55%) 98. (0.00001) RY ( 5) C 9 s( 0.00%)p 1.00( 5.58%)d16.91( 94.42%) 99. (0.00000) RY ( 6) C 9 s( 19.35%)p 0.54( 10.42%)d 3.63( 70.24%) 100. (0.00000) RY ( 7) C 9 s( 51.16%)p 0.08( 3.90%)d 0.88( 44.94%) 101. (0.00000) RY ( 8) C 9 s( 28.92%)p 0.15( 4.42%)d 2.30( 66.66%) 102. (0.00000) RY ( 9) C 9 s( 0.00%)p 1.00( 13.47%)d 6.42( 86.53%) 103. (0.00000) RY (10) C 9 s( 11.14%)p 0.02( 0.25%)d 7.95( 88.60%) 104. (0.00074) RY ( 1) H 10 s(100.00%) -0.0003 1.0000 105. (0.00100) RY ( 1) H 11 s(100.00%) -0.0012 1.0000 106. (0.00100) RY ( 1) H 12 s(100.00%) -0.0012 1.0000 107. (0.00155) RY ( 1) H 13 s(100.00%) -0.0026 1.0000 108. (0.00155) RY ( 1) H 14 s(100.00%) -0.0026 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 4 -- -- 0.7 19.1 -- -- -- -- 21. LP ( 3)Br 4 -- -- 90.0 116.8 -- -- -- -- 22. BD ( 1) C 1- C 2 90.0 206.4 -- -- -- 90.0 27.5 1.1 26. BD ( 1) C 2- C 3 90.0 137.6 90.0 139.0 1.3 90.0 314.0 3.6 30. BD ( 1) C 3- H 5 35.1 90.3 34.5 91.9 1.1 -- -- -- 31. BD ( 1) C 3- H 6 144.9 90.3 145.5 91.9 1.1 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 20. LP ( 2)Br 4 43. BD*( 1) C 3- H 5 1.51 0.74 0.030 20. LP ( 2)Br 4 44. BD*( 1) C 3- H 6 1.51 0.74 0.030 20. LP ( 2)Br 4 69. RY ( 2) C 3 0.64 1.11 0.024 21. LP ( 3)Br 4 35. BD*( 1) C 1- C 2 0.85 0.66 0.021 21. LP ( 3)Br 4 39. BD*( 1) C 2- C 3 2.40 0.66 0.036 22. BD ( 1) C 1- C 2 42. BD*( 1) C 3-Br 4 4.05 0.56 0.042 22. BD ( 1) C 1- C 2 45. BD*( 1) C 9- H 10 1.36 0.97 0.033 22. BD ( 1) C 1- C 2 68. RY ( 1) C 3 0.73 1.41 0.029 22. BD ( 1) C 1- C 2 94. RY ( 1) C 9 1.08 1.43 0.035 23. BD ( 1) C 1- C 9 39. BD*( 1) C 2- C 3 2.07 0.89 0.038 23. BD ( 1) C 1- C 9 59. RY ( 2) C 2 0.96 1.36 0.032 24. BD ( 1) C 1- H 13 41. BD*( 1) C 2- H 8 2.52 0.91 0.043 24. BD ( 1) C 1- H 13 46. BD*( 1) C 9- H 11 2.57 0.91 0.043 24. BD ( 1) C 1- H 13 58. RY ( 1) C 2 0.62 1.48 0.027 24. BD ( 1) C 1- H 13 95. RY ( 2) C 9 0.58 1.42 0.026 25. BD ( 1) C 1- H 14 40. BD*( 1) C 2- H 7 2.52 0.91 0.043 25. BD ( 1) C 1- H 14 47. BD*( 1) C 9- H 12 2.57 0.91 0.043 25. BD ( 1) C 1- H 14 58. RY ( 1) C 2 0.62 1.48 0.027 25. BD ( 1) C 1- H 14 95. RY ( 2) C 9 0.58 1.42 0.026 26. BD ( 1) C 2- C 3 36. BD*( 1) C 1- C 9 1.69 0.94 0.036 26. BD ( 1) C 2- C 3 49. RY ( 2) C 1 1.23 1.48 0.038 27. BD ( 1) C 2- H 7 38. BD*( 1) C 1- H 14 2.43 0.92 0.042 27. BD ( 1) C 2- H 7 43. BD*( 1) C 3- H 5 2.64 0.93 0.044 27. BD ( 1) C 2- H 7 48. RY ( 1) C 1 0.62 1.53 0.028 27. BD ( 1) C 2- H 7 69. RY ( 2) C 3 0.52 1.30 0.023 28. BD ( 1) C 2- H 8 37. BD*( 1) C 1- H 13 2.43 0.92 0.042 28. BD ( 1) C 2- H 8 44. BD*( 1) C 3- H 6 2.64 0.93 0.044 28. BD ( 1) C 2- H 8 48. RY ( 1) C 1 0.62 1.53 0.028 28. BD ( 1) C 2- H 8 69. RY ( 2) C 3 0.52 1.30 0.023 29. BD ( 1) C 3-Br 4 35. BD*( 1) C 1- C 2 2.56 0.88 0.042 29. BD ( 1) C 3-Br 4 60. RY ( 3) C 2 0.73 1.38 0.028 30. BD ( 1) C 3- H 5 40. BD*( 1) C 2- H 7 2.26 0.96 0.041 30. BD ( 1) C 3- H 5 58. RY ( 1) C 2 0.89 1.53 0.033 31. BD ( 1) C 3- H 6 41. BD*( 1) C 2- H 8 2.26 0.96 0.041 31. BD ( 1) C 3- H 6 58. RY ( 1) C 2 0.89 1.53 0.033 32. BD ( 1) C 9- H 10 35. BD*( 1) C 1- C 2 2.91 0.84 0.044 32. BD ( 1) C 9- H 10 50. RY ( 3) C 1 0.56 1.56 0.026 33. BD ( 1) C 9- H 11 37. BD*( 1) C 1- H 13 2.43 0.92 0.042 33. BD ( 1) C 9- H 11 48. RY ( 1) C 1 0.56 1.52 0.026 34. BD ( 1) C 9- H 12 38. BD*( 1) C 1- H 14 2.43 0.92 0.042 34. BD ( 1) C 9- H 12 48. RY ( 1) C 1 0.56 1.52 0.026 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C4H9Br) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.18589 2. CR ( 1) C 2 1.99999 -10.19110 3. CR ( 1) C 3 1.99999 -10.23942 4. CR ( 1)Br 4 2.00000 -475.16915 5. CR ( 2)Br 4 2.00000 -51.03487 6. CR ( 3)Br 4 1.99993 -27.08332 7. CR ( 4)Br 4 2.00000 -23.74834 8. CR ( 5)Br 4 1.99998 -39.15149 9. CR ( 6)Br 4 2.00000 -23.74222 10. CR ( 7)Br 4 2.00000 -39.14874 11. CR ( 8)Br 4 2.00000 -23.74005 12. CR ( 9)Br 4 2.00000 -39.14777 13. CR (10)Br 4 1.99999 -2.63636 14. CR (11)Br 4 2.00000 -2.63430 15. CR (12)Br 4 2.00000 -2.62871 16. CR (13)Br 4 1.99999 -2.63633 17. CR (14)Br 4 2.00000 -2.62995 18. CR ( 1) C 9 1.99999 -10.17444 19. LP ( 1)Br 4 1.99754 -0.69069 20. LP ( 2)Br 4 1.98922 -0.27996 43(v),44(v),69(v) 21. LP ( 3)Br 4 1.98395 -0.28014 39(v),35(r) 22. BD ( 1) C 1- C 2 1.97336 -0.50804 42(v),45(v),94(v),68(v) 23. BD ( 1) C 1- C 9 1.98759 -0.50719 39(v),59(v) 24. BD ( 1) C 1- H 13 1.98217 -0.45594 46(v),41(v),58(v),95(v) 25. BD ( 1) C 1- H 14 1.98217 -0.45594 47(v),40(v),58(v),95(v) 26. BD ( 1) C 2- C 3 1.99097 -0.54846 36(v),49(v) 27. BD ( 1) C 2- H 7 1.98120 -0.46181 43(v),38(v),48(v),69(v) 28. BD ( 1) C 2- H 8 1.98120 -0.46181 44(v),37(v),48(v),69(v) 29. BD ( 1) C 3-Br 4 1.99029 -0.49491 35(v),60(v) 30. BD ( 1) C 3- H 5 1.99035 -0.50204 40(v),58(v) 31. BD ( 1) C 3- H 6 1.99035 -0.50204 41(v),58(v) 32. BD ( 1) C 9- H 10 1.98956 -0.45816 35(v),50(v) 33. BD ( 1) C 9- H 11 1.99123 -0.45806 37(v),48(v) 34. BD ( 1) C 9- H 12 1.99123 -0.45806 38(v),48(v) ------ non-Lewis ---------------------------------- 35. BD*( 1) C 1- C 2 0.01684 0.38351 36. BD*( 1) C 1- C 9 0.00562 0.39555 37. BD*( 1) C 1- H 13 0.01374 0.45713 38. BD*( 1) C 1- H 14 0.01374 0.45713 39. BD*( 1) C 2- C 3 0.01467 0.38254 40. BD*( 1) C 2- H 7 0.01456 0.45400 41. BD*( 1) C 2- H 8 0.01456 0.45400 42. BD*( 1) C 3-Br 4 0.02423 0.05121 43. BD*( 1) C 3- H 5 0.01368 0.46417 44. BD*( 1) C 3- H 6 0.01368 0.46417 45. BD*( 1) C 9- H 10 0.00470 0.46388 46. BD*( 1) C 9- H 11 0.00765 0.45818 47. BD*( 1) C 9- H 12 0.00765 0.45818 48. RY ( 1) C 1 0.00291 1.06435 49. RY ( 2) C 1 0.00216 0.93562 50. RY ( 3) C 1 0.00079 1.10436 51. RY ( 4) C 1 0.00020 1.86406 52. RY ( 5) C 1 0.00015 2.27111 53. RY ( 6) C 1 0.00005 1.67474 54. RY ( 7) C 1 0.00003 1.70256 55. RY ( 8) C 1 0.00000 2.89941 56. RY ( 9) C 1 0.00000 1.93673 57. RY (10) C 1 0.00000 2.76983 58. RY ( 1) C 2 0.00381 1.02882 59. RY ( 2) C 2 0.00218 0.85422 60. RY ( 3) C 2 0.00160 0.88341 61. RY ( 4) C 2 0.00037 1.54273 62. RY ( 5) C 2 0.00017 1.86787 63. RY ( 6) C 2 0.00016 2.45608 64. RY ( 7) C 2 0.00004 1.79693 65. RY ( 8) C 2 0.00001 1.97301 66. RY ( 9) C 2 0.00001 3.23635 67. RY (10) C 2 0.00000 2.54284 68. RY ( 1) C 3 0.00299 0.89876 69. RY ( 2) C 3 0.00238 0.83443 70. RY ( 3) C 3 0.00180 0.82758 71. RY ( 4) C 3 0.00048 2.12444 72. RY ( 5) C 3 0.00037 1.42754 73. RY ( 6) C 3 0.00011 1.70955 74. RY ( 7) C 3 0.00004 1.82499 75. RY ( 8) C 3 0.00002 1.67610 76. RY ( 9) C 3 0.00000 3.73583 77. RY (10) C 3 0.00000 2.22754 78. RY ( 1)Br 4 0.00136 0.52921 79. RY ( 2)Br 4 0.00133 0.54788 80. RY ( 3)Br 4 0.00042 0.52202 81. RY ( 4)Br 4 0.00006 0.50394 82. RY ( 5)Br 4 0.00005 0.53426 83. RY ( 6)Br 4 0.00002 2.39514 84. RY ( 7)Br 4 0.00001 3.08252 85. RY ( 8)Br 4 0.00000 0.66189 86. RY ( 9)Br 4 0.00000 1.66310 87. RY (10)Br 4 0.00000 48.45178 88. RY (11)Br 4 0.00000 15.12333 89. RY (12)Br 4 0.00000 14.34069 90. RY ( 1) H 5 0.00152 0.62067 91. RY ( 1) H 6 0.00152 0.62067 92. RY ( 1) H 7 0.00193 0.66791 93. RY ( 1) H 8 0.00193 0.66791 94. RY ( 1) C 9 0.00200 0.92410 95. RY ( 2) C 9 0.00137 0.96551 96. RY ( 3) C 9 0.00014 1.72760 97. RY ( 4) C 9 0.00009 0.69907 98. RY ( 5) C 9 0.00001 1.78711 99. RY ( 6) C 9 0.00000 1.72902 100. RY ( 7) C 9 0.00000 3.09198 101. RY ( 8) C 9 0.00000 2.59784 102. RY ( 9) C 9 0.00000 1.89495 103. RY (10) C 9 0.00000 2.22963 104. RY ( 1) H 10 0.00074 0.65839 105. RY ( 1) H 11 0.00100 0.67125 106. RY ( 1) H 12 0.00100 0.67125 107. RY ( 1) H 13 0.00155 0.67021 108. RY ( 1) H 14 0.00155 0.67021 ------------------------------- Total Lewis 67.79224 ( 99.6945%) Valence non-Lewis 0.16532 ( 0.2431%) Rydberg non-Lewis 0.04244 ( 0.0624%) ------------------------------- Total unit 1 68.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 4 3 END BOND S 1 2 S 1 9 S 1 13 S 1 14 S 2 3 S 2 7 S 2 8 S 3 4 S 3 5 S 3 6 S 9 10 S 9 11 S 9 12 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 Cs symmetry, 2 symmetry operator(s), 2 unique atom permutation(s) 1 initial TOPO matrices: NLS = 1; NBI = 0; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 1/1 0.04396527 1 1 0 21 0 1.000 1.000 2 18/21 0.04179750 18 27 0 0 0 0.094 0.051 QPNRT(18/21): D(0)=0.04396527; D(w)=0.04179750; dbmax=0.094; dbrms=0.051 Timing(sec): search=0.33; 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 14 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 1 0 0 0 1 1 2. C 1 0 1 0 0 0 1 1 0 0 0 0 0 0 3. C 0 1 0 1 1 1 0 0 0 0 0 0 0 0 4. Br 0 0 1 3 0 0 0 0 0 0 0 0 0 0 5. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 6. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 7. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 8. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 9. C 1 0 0 0 0 0 0 0 0 1 1 1 0 0 10. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 11. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 12. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 13. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 14. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 70.72 2 3.01 ( C 1- C 2), C 2- C 3, ( C 3-Br 4), Br 4 3 2.50 ( C 1- C 2), C 2- C 3, ( C 3-Br 4), C 1 4 2.08 C 2- C 3, ( C 2- H 7), ( C 3- H 5), H 5 5 2.08 C 2- C 3, ( C 2- H 8), ( C 3- H 6), H 6 6 1.92 C 1- C 9, ( C 1- H 14), ( C 9- H 12), H 12 7 1.92 C 1- C 9, ( C 1- H 13), ( C 9- H 11), H 11 8 1.89 C 1- C 2, ( C 1- C 9), ( C 2- C 3), C 3 9 1.71 C 1- C 9, ( C 1- H 13), ( C 9- H 11), H 13 10 1.71 C 1- C 9, ( C 1- H 14), ( C 9- H 12), H 14 11 1.64 C 2- C 3, ( C 2- H 7), ( C 3- H 5), H 7 12 1.64 C 2- C 3, ( C 2- H 8), ( C 3- H 6), H 8 13 1.64 C 1- C 2, ( C 1- C 9), ( C 2- C 3), C 9 14 1.16 ( C 1- C 2), C 1- C 9, ( C 9- H 10), H 10 15 1.15 C 1- C 2, ( C 1- H 13), ( C 2- H 8), H 8 16 1.15 C 1- C 2, ( C 1- H 14), ( C 2- H 7), H 7 17 1.06 C 1- C 2, ( C 1- H 14), ( C 2- H 7), H 14 18 1.06 C 1- C 2, ( C 1- H 13), ( C 2- H 8), H 13 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 0.0250 1.0128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0487 c --- 0.9908 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0269 i --- 0.0221 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0218 2. C t 1.0128 0.0000 1.0941 0.0000 0.0000 0.0000 0.9408 0.9408 0.0000 c 0.9908 --- 1.0462 0.0000 0.0000 0.0000 0.7070 0.7070 0.0000 i 0.0221 --- 0.0479 0.0000 0.0000 0.0000 0.2337 0.2337 0.0000 3. C t 0.0000 1.0941 0.0189 0.9450 0.9628 0.9628 0.0000 0.0000 0.0000 c 0.0000 1.0462 --- 0.8399 0.7058 0.7058 0.0000 0.0000 0.0000 i 0.0000 0.0479 --- 0.1051 0.2570 0.2570 0.0000 0.0000 0.0000 4. Br t 0.0000 0.0000 0.9450 3.0301 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.8399 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.1051 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.9628 0.0000 0.0208 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7058 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2570 0.0000 --- 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.9628 0.0000 0.0000 0.0208 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7058 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2570 0.0000 0.0000 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.9408 0.0000 0.0000 0.0000 0.0000 0.0279 0.0000 0.0000 c 0.0000 0.7070 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.2337 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 8. H t 0.0000 0.9408 0.0000 0.0000 0.0000 0.0000 0.0000 0.0279 0.0000 c 0.0000 0.7070 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.2337 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 9. C t 1.0487 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0164 c 1.0269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0218 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9884 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7539 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2346 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9638 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7402 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2236 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9638 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7402 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2236 13. H t 0.9417 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7172 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2245 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.9417 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7172 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2245 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 ---- ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.9417 0.9417 c 0.0000 0.0000 0.0000 0.7172 0.7172 i 0.0000 0.0000 0.0000 0.2245 0.2245 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 4. Br t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 9. C t 0.9884 0.9638 0.9638 0.0000 0.0000 c 0.7539 0.7402 0.7402 0.0000 0.0000 i 0.2346 0.2236 0.2236 0.0000 0.0000 10. H t 0.0116 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 11. H t 0.0000 0.0192 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0192 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0276 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0276 c 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9450 3.4521 0.4929 7.9398 2. C 3.9884 3.4510 0.5375 7.9769 3. C 3.9647 3.2977 0.6670 7.9673 4. Br 0.9450 0.8399 0.1051 7.9501 5. H 0.9628 0.7058 0.2570 1.9672 6. H 0.9628 0.7058 0.2570 1.9672 7. H 0.9408 0.7070 0.2337 1.9373 8. H 0.9408 0.7070 0.2337 1.9373 9. C 3.9647 3.2612 0.7035 7.9621 10. H 0.9884 0.7539 0.2346 2.0000 11. H 0.9638 0.7402 0.2236 1.9659 12. H 0.9638 0.7402 0.2236 1.9659 13. H 0.9417 0.7172 0.2245 1.9387 14. H 0.9417 0.7172 0.2245 1.9387 $NRTSTR STR ! Wgt=70.72%; rhoNL=0.20776; D(0)=0.04397 LONE 4 3 END BOND S 1 2 S 1 9 S 1 13 S 1 14 S 2 3 S 2 7 S 2 8 S 3 4 S 3 5 S 3 6 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=3.01%; rhoNL=1.94686; D(0)=0.13430 LONE 4 4 END BOND S 1 9 S 1 13 S 1 14 D 2 3 S 2 7 S 2 8 S 3 5 S 3 6 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=2.50%; rhoNL=2.08589; D(0)=0.13901 LONE 1 1 4 3 END BOND S 1 9 S 1 13 S 1 14 D 2 3 S 2 7 S 2 8 S 3 5 S 3 6 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=2.08%; rhoNL=2.08523; D(0)=0.13899 LONE 4 3 5 1 END BOND S 1 2 S 1 9 S 1 13 S 1 14 D 2 3 S 2 8 S 3 4 S 3 6 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=2.08%; rhoNL=2.08523; D(0)=0.13899 LONE 4 3 6 1 END BOND S 1 2 S 1 9 S 1 13 S 1 14 D 2 3 S 2 7 S 3 4 S 3 5 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=1.92%; rhoNL=2.07720; D(0)=0.13872 LONE 4 3 12 1 END BOND S 1 2 D 1 9 S 1 13 S 2 3 S 2 7 S 2 8 S 3 4 S 3 5 S 3 6 S 9 10 S 9 11 END END STR ! Wgt=1.92%; rhoNL=2.07720; D(0)=0.13872 LONE 4 3 11 1 END BOND S 1 2 D 1 9 S 1 14 S 2 3 S 2 7 S 2 8 S 3 4 S 3 5 S 3 6 S 9 10 S 9 12 END END STR ! Wgt=1.89%; rhoNL=2.08632; D(0)=0.13902 LONE 3 1 4 3 END BOND D 1 2 S 1 13 S 1 14 S 2 7 S 2 8 S 3 4 S 3 5 S 3 6 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=1.71%; rhoNL=2.08321; D(0)=0.13892 LONE 4 3 13 1 END BOND S 1 2 D 1 9 S 1 14 S 2 3 S 2 7 S 2 8 S 3 4 S 3 5 S 3 6 S 9 10 S 9 12 END END STR ! Wgt=1.71%; rhoNL=2.08321; D(0)=0.13892 LONE 4 3 14 1 END BOND S 1 2 D 1 9 S 1 13 S 2 3 S 2 7 S 2 8 S 3 4 S 3 5 S 3 6 S 9 10 S 9 11 END END STR ! Wgt=1.64%; rhoNL=2.06991; D(0)=0.13847 LONE 4 3 7 1 END BOND S 1 2 S 1 9 S 1 13 S 1 14 D 2 3 S 2 8 S 3 4 S 3 6 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=1.64%; rhoNL=2.06991; D(0)=0.13847 LONE 4 3 8 1 END BOND S 1 2 S 1 9 S 1 13 S 1 14 D 2 3 S 2 7 S 3 4 S 3 5 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=1.64%; rhoNL=2.12281; D(0)=0.14023 LONE 4 3 9 1 END BOND D 1 2 S 1 13 S 1 14 S 2 7 S 2 8 S 3 4 S 3 5 S 3 6 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=1.16%; rhoNL=2.14372; D(0)=0.14092 LONE 4 3 10 1 END BOND D 1 9 S 1 13 S 1 14 S 2 3 S 2 7 S 2 8 S 3 4 S 3 5 S 3 6 S 9 11 S 9 12 END END STR ! Wgt=1.15%; rhoNL=2.07647; D(0)=0.13869 LONE 4 3 8 1 END BOND D 1 2 S 1 9 S 1 14 S 2 3 S 2 7 S 3 4 S 3 5 S 3 6 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=1.15%; rhoNL=2.07647; D(0)=0.13869 LONE 4 3 7 1 END BOND D 1 2 S 1 9 S 1 13 S 2 3 S 2 8 S 3 4 S 3 5 S 3 6 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=1.06%; rhoNL=2.06674; D(0)=0.13837 LONE 4 3 14 1 END BOND D 1 2 S 1 9 S 1 13 S 2 3 S 2 8 S 3 4 S 3 5 S 3 6 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=1.06%; rhoNL=2.06674; D(0)=0.13837 LONE 4 3 13 1 END BOND D 1 2 S 1 9 S 1 14 S 2 3 S 2 7 S 3 4 S 3 5 S 3 6 S 9 10 S 9 11 S 9 12 END END $END NBO analysis completed in 0.83 CPU seconds (1 wall second) Maximum scratch memory used by NBO was 52708280 words (402.13 MB) Maximum scratch memory used by G16NBO was 26585 words (0.20 MB) Opening RunExU unformatted file "/scratch/webmo-13362/513491/Gau-13003.EUF" Read unf file /scratch/webmo-13362/513491/Gau-13003.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C4H9Br in acetonitrile NAtoms= 14 NBasis= 108 NBsUse= 108 ICharg= 0 Multip= 1 NE= 68 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= 14 LenBuf= 4000 NRI=1 N= 14 Recovered energy= -2729.56587046 dipole= 1.100834408227 0.407733296376 -0.000000000000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\SP\RB3LYP\6-31G(d)\C4H9Br1\BESSELMAN\03-Aug-2020 \0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solvent =Acetonitrile) Geom=Connectivity\\C4H9Br in acetonitrile\\0,1\C\C,1,1. 538241948\C,2,1.518930977,1,111.2882109\Br,3,1.997575046,2,111.4184084 ,1,180.,0\H,3,1.089923712,2,112.8904596,1,-62.67813244,0\H,3,1.0899237 12,2,112.8904596,1,62.67813244,0\H,2,1.096951093,1,109.7688231,3,121.3 576169,0\H,2,1.096951093,1,109.7688231,3,-121.3576169,0\C,1,1.53228427 5,2,112.3442705,3,180.,0\H,9,1.095637191,1,111.0542502,2,180.,0\H,9,1. 096633088,1,111.1459671,2,-59.97427547,0\H,9,1.096633088,1,111.1459671 ,2,59.97427547,0\H,1,1.098382363,2,109.3861019,3,-58.09079049,0\H,1,1. 098382363,2,109.3861019,3,58.09079049,0\\Version=ES64L-G16RevC.01\Stat e=1-A'\HF=-2729.5658705\RMSD=3.026e-09\Dipole=-0.1233928,0.,-1.1674147 \Quadrupole=0.0679416,0.4867079,-0.5546496,0.,-1.1012005,0.\PG=CS [SG( C4H1Br1),X(H8)]\\@ The archive entry for this job was punched. The impersonal hand of government can never replace the helping hand of a neighbor. -- Hubert H. Humphrey Job cpu time: 0 days 0 hours 2 minutes 7.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 11.2 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Aug 3 13:17:41 2020.