Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124627/Gau-20773.inp" -scrdir="/scratch/webmo-13362/124627/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 20774. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 26-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- #N M062X/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y ---------------------------------------------------------------------- 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,24=10,25=1,30=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ----------------- 8. 2-bromopropane ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 Br 2 B6 1 A5 3 D4 0 H 2 B7 1 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 Variables: B1 1.51404 B2 1.51404 B3 1.08875 B4 1.09346 B5 1.09081 B6 1.97897 B7 1.08771 B8 1.08875 B9 1.09081 B10 1.09346 A1 113.21582 A2 111.55174 A3 109.00855 A4 110.43342 A5 108.97111 A6 110.98466 A7 111.55174 A8 110.43342 A9 109.00855 D1 179.63109 D2 -60.35934 D3 58.66987 D4 121.43303 D5 -125.58213 D6 -179.63109 D7 -58.66987 D8 60.35934 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 1.514041 3 6 0 1.391444 0.000000 2.110869 4 1 0 1.359836 0.006520 3.199138 5 1 0 1.920306 -0.898553 1.781371 6 1 0 1.950942 0.873124 1.772528 7 35 0 -0.975979 1.596840 2.157388 8 1 0 -0.590929 -0.825945 1.903570 9 1 0 -1.012607 0.006520 -0.399942 10 1 0 0.531497 0.873124 -0.380821 11 1 0 0.511293 -0.898553 -0.356151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514041 0.000000 3 C 2.528218 1.514041 0.000000 4 H 3.476159 2.165351 1.088747 0.000000 5 H 2.769161 2.136922 1.093463 1.772949 0.000000 6 H 2.776756 2.152983 1.090807 1.770770 1.771964 7 Br 2.856003 1.978971 2.856003 3.011709 3.841463 8 H 2.157536 1.087711 2.157536 2.485352 2.515254 9 H 1.088747 2.165351 3.476159 4.310668 3.765536 10 H 1.090807 2.152983 2.776756 3.775348 3.121330 11 H 1.093463 2.136922 2.769161 3.765536 2.560140 6 7 8 9 10 6 H 0.000000 7 Br 3.039531 0.000000 8 H 3.060248 2.466288 0.000000 9 H 3.775348 3.011709 2.485352 0.000000 10 H 2.579096 3.039531 3.060248 1.770770 0.000000 11 H 3.121330 3.841463 2.515254 1.772949 1.771964 11 11 H 0.000000 Stoichiometry C3H7Br Framework group CS[SG(CHBr),X(C2H6)] Deg. of freedom 15 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 0.917094 -1.255276 1.264109 2 6 0 0.917094 -0.422000 0.000000 3 6 0 0.917094 -1.255276 -1.264109 4 1 0 0.910574 -0.629940 -2.155334 5 1 0 1.815647 -1.878180 -1.280070 6 1 0 0.043970 -1.908626 -1.289548 7 35 0 -0.679746 0.746944 0.000000 8 1 0 1.743039 0.285764 0.000000 9 1 0 0.910574 -0.629940 2.155334 10 1 0 0.043970 -1.908626 1.289548 11 1 0 1.815647 -1.878180 1.280070 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1050004 2.9025248 2.2919439 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.4397000000D+06 0.8129831575D-03 0.6603000000D+05 0.6284869797D-02 0.1514000000D+05 0.3191933873D-01 0.4317000000D+04 0.1287973317D+00 0.1414000000D+04 0.3945918253D+00 0.5239000000D+03 0.5412887862D+00 S 3 1.00 0.000000000000 0.5239000000D+03 0.1831076475D+00 0.2077000000D+03 0.6176257953D+00 0.8654000000D+02 0.2538106004D+00 S 1 1.00 0.000000000000 0.3052000000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.1298000000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.4412000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1862000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.3932000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1400000000D+00 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3500000000D-01 0.1000000000D+01 0.1000000000D+01 P 3 1.00 0.000000000000 0.2957000000D+04 0.2225989272D-01 0.7003000000D+03 0.1801991316D+00 0.2246000000D+03 0.8623958439D+00 P 3 1.00 0.000000000000 0.8259000000D+02 0.3439873898D+00 0.3319000000D+02 0.5070814109D+00 0.1420000000D+02 0.2589905057D+00 P 3 1.00 0.000000000000 0.1420000000D+02 0.7965393516D-01 0.7438000000D+01 0.3734184481D+00 0.3526000000D+01 0.6049298854D+00 P 1 1.00 0.000000000000 0.1595000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.8462000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.3186000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1096000000D+00 0.1000000000D+01 D 4 1.00 0.000000000000 0.1348000000D+03 0.1830939254D-01 0.3639000000D+02 0.1349955212D+00 0.1216000000D+02 0.4260858635D+00 0.4341000000D+01 0.6042799515D+00 D 1 1.00 0.000000000000 0.1535000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.9020000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.2255000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 114 symmetry adapted cartesian basis functions of A' symmetry. There are 72 symmetry adapted cartesian basis functions of A" symmetry. There are 106 symmetry adapted basis functions of A' symmetry. There are 70 symmetry adapted basis functions of A" symmetry. 176 basis functions, 282 primitive gaussians, 186 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 251.3166168231 Hartrees. NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+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= 176 RedAO= T EigKep= 1.07D-04 NBF= 106 70 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 106 70 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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') 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") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (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=182269110. 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. SCF Done: E(RM062X) = -2692.67946329 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0012 ********************************************************************** 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") 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") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (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 -- -485.30410 -63.29743 -57.12418 -57.12177 -57.12175 Alpha occ. eigenvalues -- -10.60524 -10.54175 -10.54174 -8.99229 -6.81947 Alpha occ. eigenvalues -- -6.81018 -6.81013 -2.85059 -2.84737 -2.84732 Alpha occ. eigenvalues -- -2.83909 -2.83908 -0.93592 -0.82521 -0.79791 Alpha occ. eigenvalues -- -0.66972 -0.54957 -0.52366 -0.49651 -0.46840 Alpha occ. eigenvalues -- -0.43162 -0.42892 -0.39574 -0.33207 -0.33162 Alpha virt. eigenvalues -- 0.00943 0.02052 0.03340 0.03661 0.04034 Alpha virt. eigenvalues -- 0.06406 0.06667 0.07343 0.07369 0.09097 Alpha virt. eigenvalues -- 0.10281 0.10489 0.11969 0.12333 0.12919 Alpha virt. eigenvalues -- 0.13093 0.17181 0.18402 0.21104 0.22326 Alpha virt. eigenvalues -- 0.24583 0.24858 0.25835 0.26153 0.29660 Alpha virt. eigenvalues -- 0.30951 0.36794 0.37253 0.38592 0.41320 Alpha virt. eigenvalues -- 0.41759 0.42312 0.44541 0.45146 0.46792 Alpha virt. eigenvalues -- 0.49050 0.49999 0.52382 0.54162 0.58199 Alpha virt. eigenvalues -- 0.60176 0.61815 0.62384 0.63857 0.64568 Alpha virt. eigenvalues -- 0.66429 0.67199 0.68993 0.75775 0.76698 Alpha virt. eigenvalues -- 0.80588 0.80978 0.84232 0.90808 0.92184 Alpha virt. eigenvalues -- 0.96495 0.96579 1.04810 1.07916 1.10275 Alpha virt. eigenvalues -- 1.15588 1.15962 1.21929 1.22213 1.26138 Alpha virt. eigenvalues -- 1.31941 1.32908 1.35561 1.38879 1.49825 Alpha virt. eigenvalues -- 1.50974 1.74003 1.74728 1.76339 1.85377 Alpha virt. eigenvalues -- 1.87132 1.87287 1.91017 1.93444 1.95184 Alpha virt. eigenvalues -- 1.97349 2.00306 2.05155 2.09434 2.13100 Alpha virt. eigenvalues -- 2.15310 2.19817 2.24048 2.26146 2.29847 Alpha virt. eigenvalues -- 2.30612 2.31672 2.34746 2.39496 2.40540 Alpha virt. eigenvalues -- 2.42752 2.43466 2.49125 2.66266 2.67988 Alpha virt. eigenvalues -- 2.70611 2.72278 2.79796 2.84039 2.88608 Alpha virt. eigenvalues -- 3.06112 3.08215 3.20871 3.24508 3.27800 Alpha virt. eigenvalues -- 3.33094 3.37047 3.40312 3.41407 3.46142 Alpha virt. 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-0.00054 172 2S 0.00000 -0.00001 -0.00001 -0.00058 -0.00390 173 3S 0.00000 -0.00005 -0.00002 -0.00166 -0.00582 174 4PX 0.00000 0.00000 0.00000 -0.00001 -0.00010 175 4PY 0.00000 0.00000 0.00000 0.00002 0.00017 176 4PZ 0.00000 0.00000 0.00000 0.00003 0.00023 161 162 163 164 165 161 3S 0.01834 162 4PX 0.00000 0.00022 163 4PY 0.00000 0.00000 0.00049 164 4PZ 0.00000 0.00000 0.00000 0.00090 165 10 H 1S -0.00182 0.00003 0.00002 -0.00001 0.08214 166 2S -0.00622 0.00025 0.00016 -0.00011 0.07702 167 3S -0.00446 0.00011 -0.00002 -0.00010 0.01274 168 4PX -0.00011 0.00000 0.00001 0.00000 0.00000 169 4PY -0.00001 0.00001 0.00001 0.00001 0.00000 170 4PZ 0.00009 0.00000 0.00001 0.00000 0.00000 171 11 H 1S -0.00159 0.00003 0.00002 -0.00001 -0.00001 172 2S -0.00562 0.00026 0.00013 -0.00010 -0.00060 173 3S -0.00311 0.00012 -0.00003 -0.00011 -0.00230 174 4PX -0.00011 0.00000 0.00001 0.00000 0.00004 175 4PY 0.00001 0.00001 0.00001 0.00001 0.00000 176 4PZ 0.00009 0.00000 0.00001 0.00000 0.00000 166 167 168 169 170 166 2S 0.14588 167 3S 0.03722 0.02012 168 4PX 0.00000 0.00000 0.00083 169 4PY 0.00000 0.00000 0.00000 0.00054 170 4PZ 0.00000 0.00000 0.00000 0.00000 0.00020 171 11 H 1S -0.00056 -0.00209 0.00004 0.00000 0.00000 172 2S -0.00417 -0.00761 0.00029 -0.00001 0.00000 173 3S -0.00818 -0.00671 -0.00007 -0.00001 0.00000 174 4PX 0.00028 -0.00006 0.00005 0.00000 0.00000 175 4PY 0.00001 0.00001 0.00000 0.00000 0.00000 176 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 172 173 174 175 171 11 H 1S 0.08167 172 2S 0.07783 0.15022 173 3S 0.01405 0.04248 0.02554 174 4PX 0.00000 0.00000 0.00000 0.00081 175 4PY 0.00000 0.00000 0.00000 0.00000 0.00054 176 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 176 4PZ 0.00017 Gross orbital populations: 1 1 1 C 1S 1.10510 2 2S 0.88584 3 2PX 0.21844 4 2PY 0.21394 5 2PZ 0.20996 6 3S 0.72617 7 3PX 0.50964 8 3PY 0.50179 9 3PZ 0.50195 10 4S 0.53294 11 4PX 0.33542 12 4PY 0.30833 13 4PZ 0.25343 14 5S 0.07990 15 5PX 0.01050 16 5PY 0.01091 17 5PZ 0.01075 18 6D 0 0.00328 19 6D+1 0.00039 20 6D-1 0.00362 21 6D+2 0.00090 22 6D-2 0.00378 23 7D 0 0.01445 24 7D+1 0.00488 25 7D-1 0.00995 26 7D+2 0.00248 27 7D-2 0.01246 28 2 C 1S 1.10536 29 2S 0.88574 30 2PX 0.17303 31 2PY 0.19995 32 2PZ 0.22117 33 3S 0.74086 34 3PX 0.44001 35 3PY 0.49015 36 3PZ 0.53439 37 4S 0.52487 38 4PX 0.31985 39 4PY 0.27692 40 4PZ 0.22292 41 5S -0.13877 42 5PX -0.00446 43 5PY 0.01015 44 5PZ -0.01741 45 6D 0 0.00389 46 6D+1 0.00116 47 6D-1 0.00416 48 6D+2 0.00108 49 6D-2 0.00392 50 7D 0 0.03808 51 7D+1 0.02791 52 7D-1 0.02118 53 7D+2 0.01999 54 7D-2 0.03849 55 3 C 1S 1.10510 56 2S 0.88584 57 2PX 0.21844 58 2PY 0.21394 59 2PZ 0.20996 60 3S 0.72617 61 3PX 0.50964 62 3PY 0.50179 63 3PZ 0.50195 64 4S 0.53294 65 4PX 0.33542 66 4PY 0.30833 67 4PZ 0.25343 68 5S 0.07990 69 5PX 0.01050 70 5PY 0.01091 71 5PZ 0.01075 72 6D 0 0.00328 73 6D+1 0.00039 74 6D-1 0.00362 75 6D+2 0.00090 76 6D-2 0.00378 77 7D 0 0.01445 78 7D+1 0.00488 79 7D-1 0.00995 80 7D+2 0.00248 81 7D-2 0.01246 82 4 H 1S 0.27805 83 2S 0.46468 84 3S 0.06488 85 4PX 0.00420 86 4PY 0.00682 87 4PZ 0.01078 88 5 H 1S 0.27648 89 2S 0.46767 90 3S 0.07638 91 4PX 0.01012 92 4PY 0.00721 93 4PZ 0.00346 94 6 H 1S 0.27751 95 2S 0.46205 96 3S 0.07100 97 4PX 0.01030 98 4PY 0.00740 99 4PZ 0.00374 100 7 Br 1S 0.74698 101 2S 1.21210 102 3S 1.17658 103 4S 0.81229 104 5S 0.98135 105 6S 1.03205 106 7S 1.25467 107 8S 0.73466 108 9S 0.01839 109 9PX 0.01258 110 9PY 0.01675 111 9PZ 0.01900 112 10PX 0.15899 113 10PY 0.15914 114 10PZ 0.15931 115 11PX 1.83106 116 11PY 1.83099 117 11PZ 1.83092 118 12PX 1.59961 119 12PY 1.60565 120 12PZ 1.61198 121 13PX 0.36742 122 13PY 0.36047 123 13PZ 0.35347 124 14PX 0.26587 125 14PY 0.29510 126 14PZ 0.32468 127 15PX 0.84822 128 15PY 0.94913 129 15PZ 1.05792 130 16PX 0.34667 131 16PY 0.46669 132 16PZ 0.61369 133 17D 0 1.56171 134 17D+1 1.56146 135 17D-1 1.56156 136 17D+2 1.56123 137 17D-2 1.56123 138 18D 0 0.39415 139 18D+1 0.39464 140 18D-1 0.39467 141 18D+2 0.39539 142 18D-2 0.39597 143 19D 0 0.04108 144 19D+1 0.04009 145 19D-1 0.03967 146 19D+2 0.03997 147 19D-2 0.04145 148 20D 0 0.00774 149 20D+1 0.00758 150 20D-1 0.00683 151 20D+2 0.01161 152 20D-2 0.01140 153 8 H 1S 0.28120 154 2S 0.47396 155 3S 0.04653 156 4PX 0.00967 157 4PY 0.00868 158 4PZ 0.00370 159 9 H 1S 0.27805 160 2S 0.46468 161 3S 0.06488 162 4PX 0.00420 163 4PY 0.00682 164 4PZ 0.01078 165 10 H 1S 0.27751 166 2S 0.46205 167 3S 0.07100 168 4PX 0.01030 169 4PY 0.00740 170 4PZ 0.00374 171 11 H 1S 0.27648 172 2S 0.46767 173 3S 0.07638 174 4PX 0.01012 175 4PY 0.00721 176 4PZ 0.00346 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.243370 0.235601 -0.071603 0.023893 -0.021765 -0.014760 2 C 0.235601 5.067707 0.235601 -0.041363 -0.013105 -0.022397 3 C -0.071603 0.235601 5.243370 0.406916 0.395200 0.419739 4 H 0.023893 -0.041363 0.406916 0.499678 -0.022137 -0.024077 5 H -0.021765 -0.013105 0.395200 -0.022137 0.527646 -0.031646 6 H -0.014760 -0.022397 0.419739 -0.024077 -0.031646 0.503663 7 Br -0.088599 0.290691 -0.088599 -0.006471 0.011262 -0.007625 8 H -0.056784 0.468710 -0.056784 -0.006570 -0.005903 0.006308 9 H 0.406916 -0.041363 0.023893 -0.000231 -0.000036 -0.000202 10 H 0.419739 -0.022397 -0.014760 -0.000202 -0.000448 0.003447 11 H 0.395200 -0.013105 -0.021765 -0.000036 0.002258 -0.000448 7 8 9 10 11 1 C -0.088599 -0.056784 0.406916 0.419739 0.395200 2 C 0.290691 0.468710 -0.041363 -0.022397 -0.013105 3 C -0.088599 -0.056784 0.023893 -0.014760 -0.021765 4 H -0.006471 -0.006570 -0.000231 -0.000202 -0.000036 5 H 0.011262 -0.005903 -0.000036 -0.000448 0.002258 6 H -0.007625 0.006308 -0.000202 0.003447 -0.000448 7 Br 35.029632 -0.053660 -0.006471 -0.007625 0.011262 8 H -0.053660 0.534600 -0.006570 0.006308 -0.005903 9 H -0.006471 -0.006570 0.499678 -0.024077 -0.022137 10 H -0.007625 0.006308 -0.024077 0.503663 -0.031646 11 H 0.011262 -0.005903 -0.022137 -0.031646 0.527646 Mulliken charges: 1 1 C -0.471208 2 C -0.144581 3 C -0.471208 4 H 0.170599 5 H 0.158674 6 H 0.167999 7 Br -0.083795 8 H 0.176249 9 H 0.170599 10 H 0.167999 11 H 0.158674 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026063 2 C 0.031668 3 C 0.026063 7 Br -0.083795 Electronic spatial extent (au): = 558.6977 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8751 Y= -1.5437 Z= 0.0000 Tot= 2.4287 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.7201 YY= -38.9690 ZZ= -38.8592 XY= -0.6639 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7960 YY= -0.4529 ZZ= -0.3431 XY= -0.6639 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0204 YYY= 20.6726 ZZZ= 0.0000 XYY= -7.0200 XXY= 7.7820 XXZ= 0.0000 XZZ= -5.2169 YZZ= 6.9838 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -217.5636 YYYY= -282.7913 ZZZZ= -214.3512 XXXY= 80.3070 XXXZ= 0.0000 YYYX= 84.8520 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -76.3794 XXZZ= -75.0487 YYZZ= -85.3360 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 30.1472 N-N= 2.513166168231D+02 E-N=-6.931138595323D+03 KE= 2.689343399176D+03 Symmetry A' KE= 2.270693389397D+03 Symmetry A" KE= 4.186500097793D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -485.304097 594.555464 2 O -63.297428 116.284578 3 O -57.124183 116.601075 4 O -57.121766 116.610600 5 O -57.121747 116.610496 6 O -10.605238 16.012380 7 O -10.541750 16.007223 8 O -10.541738 16.007829 9 O -8.992291 28.007240 10 O -6.819473 26.081743 11 O -6.810177 26.116812 12 O -6.810135 26.116934 13 O -2.850590 21.649000 14 O -2.847367 21.664642 15 O -2.847324 21.663979 16 O -2.839088 21.676688 17 O -2.839082 21.677245 18 O -0.935924 1.741242 19 O -0.825212 2.947328 20 O -0.797915 1.324461 21 O -0.669721 1.526417 22 O -0.549565 1.063154 23 O -0.523659 1.172819 24 O -0.496508 1.135273 25 O -0.468396 1.029697 26 O -0.431616 1.212210 27 O -0.428925 1.251210 28 O -0.395743 1.943576 29 O -0.332068 2.471342 30 O -0.331621 2.509043 31 V 0.009433 0.340472 32 V 0.020521 1.124168 33 V 0.033403 0.220613 34 V 0.036611 0.277440 35 V 0.040338 0.339815 36 V 0.064062 0.234117 37 V 0.066668 0.222077 38 V 0.073432 0.203896 39 V 0.073693 0.240141 40 V 0.090972 0.801204 41 V 0.102813 0.430570 42 V 0.104890 0.227092 43 V 0.119688 0.353781 44 V 0.123335 0.294245 45 V 0.129186 0.468629 46 V 0.130935 0.358646 47 V 0.171814 0.691159 48 V 0.184019 0.670888 49 V 0.211045 0.842678 50 V 0.223259 0.775210 51 V 0.245830 0.950706 52 V 0.248579 0.938590 53 V 0.258347 1.033462 54 V 0.261532 1.031112 55 V 0.296602 0.945226 56 V 0.309512 1.029960 57 V 0.367938 1.182477 58 V 0.372530 1.197743 59 V 0.385923 1.307455 60 V 0.413200 1.367963 61 V 0.417590 1.311003 62 V 0.423121 1.552510 63 V 0.445410 1.406105 64 V 0.451465 1.743132 65 V 0.467918 1.600661 66 V 0.490502 1.421948 67 V 0.499987 1.523852 68 V 0.523821 1.074462 69 V 0.541615 1.412883 70 V 0.581989 1.633662 71 V 0.601758 1.493773 72 V 0.618147 1.940527 73 V 0.623840 1.574843 74 V 0.638570 1.691834 75 V 0.645677 1.848722 76 V 0.664293 1.707845 77 V 0.671991 1.793876 78 V 0.689933 1.697137 79 V 0.757746 1.921122 80 V 0.766979 1.798754 81 V 0.805880 1.762694 82 V 0.809785 2.243285 83 V 0.842324 1.821450 84 V 0.908084 2.593494 85 V 0.921836 1.643243 86 V 0.964949 1.742115 87 V 0.965795 1.826152 88 V 1.048097 1.943065 89 V 1.079164 1.825908 90 V 1.102751 2.188397 91 V 1.155885 2.131456 92 V 1.159620 1.748196 93 V 1.219292 2.018263 94 V 1.222131 1.829645 95 V 1.261382 2.315984 96 V 1.319406 2.252169 97 V 1.329084 2.400248 98 V 1.355606 2.670814 99 V 1.388790 2.579186 100 V 1.498246 2.142652 101 V 1.509739 2.113031 102 V 1.740032 2.739301 103 V 1.747275 2.527104 104 V 1.763393 3.049314 105 V 1.853767 2.849903 106 V 1.871321 4.000642 107 V 1.872867 3.852779 108 V 1.910168 5.714877 109 V 1.934439 5.333303 110 V 1.951844 3.954453 111 V 1.973490 4.005128 112 V 2.003055 5.567740 113 V 2.051549 5.557770 114 V 2.094344 6.112516 115 V 2.131001 5.470575 116 V 2.153101 4.327863 117 V 2.198166 3.865719 118 V 2.240482 4.929591 119 V 2.261465 3.735735 120 V 2.298475 4.104423 121 V 2.306124 3.781020 122 V 2.316725 5.320317 123 V 2.347457 3.424117 124 V 2.394963 4.210993 125 V 2.405396 4.239188 126 V 2.427524 3.450671 127 V 2.434664 3.623789 128 V 2.491245 3.837747 129 V 2.662657 3.942525 130 V 2.679882 4.111608 131 V 2.706113 4.056294 132 V 2.722779 4.063453 133 V 2.797965 4.336188 134 V 2.840388 5.294975 135 V 2.886084 4.979059 136 V 3.061122 6.126433 137 V 3.082154 5.604680 138 V 3.208713 5.961129 139 V 3.245085 6.091891 140 V 3.278000 5.897105 141 V 3.330939 5.864225 142 V 3.370475 5.653816 143 V 3.403116 5.301141 144 V 3.414066 5.500619 145 V 3.461422 5.991934 146 V 3.466090 5.125974 147 V 3.537761 5.369061 148 V 3.550847 5.358458 149 V 3.565211 5.636303 150 V 3.581520 6.161746 151 V 3.602946 5.683319 152 V 3.620199 6.031197 153 V 3.917097 5.837845 154 V 4.205827 6.225074 155 V 4.230299 6.186266 156 V 4.258711 6.449970 157 V 4.261991 6.459296 158 V 4.395677 6.932296 159 V 4.520921 7.298486 160 V 6.375843 20.684510 161 V 6.382732 20.687293 162 V 6.457709 20.783393 163 V 6.487919 20.706830 164 V 6.520225 21.612853 165 V 7.026255 30.094200 166 V 7.673372 31.467104 167 V 7.690051 31.474392 168 V 7.836239 31.666814 169 V 23.868918 60.324961 170 V 24.045860 60.424058 171 V 24.081390 60.429471 172 V 48.488699 179.112597 173 V 290.830329 757.666010 174 V 290.846629 757.679233 175 V 291.034384 757.836246 176 V 1021.075306 2598.946413 Total kinetic energy from orbitals= 2.689343399176D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/124627/Gau-20774.EIn" output file "/scratch/webmo-13362/124627/Gau-20774.EOu" message file "/scratch/webmo-13362/124627/Gau-20774.EMs" fchk file "/scratch/webmo-13362/124627/Gau-20774.EFC" mat. el file "/scratch/webmo-13362/124627/Gau-20774.EUF" Writing Wrt12E file "/scratch/webmo-13362/124627/Gau-20774.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 15576 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /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: 8. 2-bromopropane NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.54170 2 C 1 s Val( 2s) 1.08446 -0.19337 3 C 1 s Ryd( 3s) 0.00092 0.95452 4 C 1 s Ryd( 4s) 0.00011 6.90158 5 C 1 s Ryd( 5s) 0.00001 17.53039 6 C 1 px Val( 2p) 1.21230 -0.12049 7 C 1 px Ryd( 3p) 0.00204 0.60113 8 C 1 px Ryd( 4p) 0.00003 0.37651 9 C 1 px Ryd( 5p) 0.00002 3.33190 10 C 1 py Val( 2p) 1.16754 -0.11283 11 C 1 py Ryd( 3p) 0.00229 0.60810 12 C 1 py Ryd( 4p) 0.00009 0.59300 13 C 1 py Ryd( 5p) 0.00005 3.32006 14 C 1 pz Val( 2p) 1.11944 -0.10755 15 C 1 pz Ryd( 3p) 0.00247 0.60290 16 C 1 pz Ryd( 4p) 0.00019 0.90855 17 C 1 pz Ryd( 5p) 0.00006 3.28171 18 C 1 dxy Ryd( 3d) 0.00226 1.46883 19 C 1 dxy Ryd( 4d) 0.00005 3.58995 20 C 1 dxz Ryd( 3d) 0.00018 1.46376 21 C 1 dxz Ryd( 4d) 0.00009 3.01253 22 C 1 dyz Ryd( 3d) 0.00229 1.58588 23 C 1 dyz Ryd( 4d) 0.00005 3.48142 24 C 1 dx2y2 Ryd( 3d) 0.00084 1.52224 25 C 1 dx2y2 Ryd( 4d) 0.00005 3.08028 26 C 1 dz2 Ryd( 3d) 0.00152 1.49988 27 C 1 dz2 Ryd( 4d) 0.00009 3.47502 28 C 2 s Cor( 1s) 1.99999 -10.60518 29 C 2 s Val( 2s) 1.05390 -0.25220 30 C 2 s Ryd( 3s) 0.00205 1.31152 31 C 2 s Ryd( 4s) 0.00147 2.61642 32 C 2 s Ryd( 5s) 0.00001 17.59016 33 C 2 px Val( 2p) 1.02466 -0.14400 34 C 2 px Ryd( 3p) 0.00252 0.71285 35 C 2 px Ryd( 4p) 0.00029 0.39995 36 C 2 px Ryd( 5p) 0.00008 2.80394 37 C 2 py Val( 2p) 1.07637 -0.13357 38 C 2 py Ryd( 3p) 0.00301 0.63714 39 C 2 py Ryd( 4p) 0.00047 0.67518 40 C 2 py Ryd( 5p) 0.00004 3.15884 41 C 2 pz Val( 2p) 1.06798 -0.10648 42 C 2 pz Ryd( 3p) 0.00403 0.58723 43 C 2 pz Ryd( 4p) 0.00029 0.50016 44 C 2 pz Ryd( 5p) 0.00003 3.35398 45 C 2 dxy Ryd( 3d) 0.00338 1.31456 46 C 2 dxy Ryd( 4d) 0.00016 3.64346 47 C 2 dxz Ryd( 3d) 0.00071 1.28124 48 C 2 dxz Ryd( 4d) 0.00015 3.31843 49 C 2 dyz Ryd( 3d) 0.00153 1.45578 50 C 2 dyz Ryd( 4d) 0.00012 3.63265 51 C 2 dx2y2 Ryd( 3d) 0.00172 1.32772 52 C 2 dx2y2 Ryd( 4d) 0.00014 3.34607 53 C 2 dz2 Ryd( 3d) 0.00147 1.38425 54 C 2 dz2 Ryd( 4d) 0.00024 3.59025 55 C 3 s Cor( 1s) 1.99999 -10.54170 56 C 3 s Val( 2s) 1.08446 -0.19337 57 C 3 s Ryd( 3s) 0.00092 0.95452 58 C 3 s Ryd( 4s) 0.00011 6.90158 59 C 3 s Ryd( 5s) 0.00001 17.53039 60 C 3 px Val( 2p) 1.21230 -0.12049 61 C 3 px Ryd( 3p) 0.00204 0.60113 62 C 3 px Ryd( 4p) 0.00003 0.37651 63 C 3 px Ryd( 5p) 0.00002 3.33190 64 C 3 py Val( 2p) 1.16754 -0.11283 65 C 3 py Ryd( 3p) 0.00229 0.60810 66 C 3 py Ryd( 4p) 0.00009 0.59300 67 C 3 py Ryd( 5p) 0.00005 3.32006 68 C 3 pz Val( 2p) 1.11944 -0.10755 69 C 3 pz Ryd( 3p) 0.00247 0.60290 70 C 3 pz Ryd( 4p) 0.00019 0.90855 71 C 3 pz Ryd( 5p) 0.00006 3.28171 72 C 3 dxy Ryd( 3d) 0.00226 1.46883 73 C 3 dxy Ryd( 4d) 0.00005 3.58995 74 C 3 dxz Ryd( 3d) 0.00018 1.46376 75 C 3 dxz Ryd( 4d) 0.00009 3.01253 76 C 3 dyz Ryd( 3d) 0.00229 1.58588 77 C 3 dyz Ryd( 4d) 0.00005 3.48142 78 C 3 dx2y2 Ryd( 3d) 0.00084 1.52224 79 C 3 dx2y2 Ryd( 4d) 0.00005 3.08028 80 C 3 dz2 Ryd( 3d) 0.00152 1.49988 81 C 3 dz2 Ryd( 4d) 0.00009 3.47502 82 H 4 s Val( 1s) 0.77967 0.06625 83 H 4 s Ryd( 2s) 0.00045 0.49829 84 H 4 s Ryd( 3s) 0.00008 2.35162 85 H 4 px Ryd( 2p) 0.00002 1.91828 86 H 4 py Ryd( 2p) 0.00012 2.14776 87 H 4 pz Ryd( 2p) 0.00024 2.34094 88 H 5 s Val( 1s) 0.78970 0.05067 89 H 5 s Ryd( 2s) 0.00075 0.61148 90 H 5 s Ryd( 3s) 0.00008 2.24003 91 H 5 px Ryd( 2p) 0.00025 2.30354 92 H 5 py Ryd( 2p) 0.00014 2.10114 93 H 5 pz Ryd( 2p) 0.00003 1.94960 94 H 6 s Val( 1s) 0.78669 0.06002 95 H 6 s Ryd( 2s) 0.00102 0.64973 96 H 6 s Ryd( 3s) 0.00008 2.22438 97 H 6 px Ryd( 2p) 0.00028 2.28491 98 H 6 py Ryd( 2p) 0.00014 2.14337 99 H 6 pz Ryd( 2p) 0.00003 1.95469 100 Br 7 s Cor( 1s) 2.00000 -481.10334 101 Br 7 s Cor( 2s) 2.00000 -65.70995 102 Br 7 s Cor( 3s) 2.00000 -10.78045 103 Br 7 s Val( 4s) 1.88313 -0.75954 104 Br 7 s Ryd( 5s) 0.00148 1.01851 105 Br 7 s Ryd( 6s) 0.00001 1.42096 106 Br 7 s Ryd( 7s) 0.00000 7.13561 107 Br 7 s Ryd( 9s) 0.00000 972.35591 108 Br 7 s Ryd( 8s) 0.00000 96.60296 109 Br 7 px Cor( 2p) 2.00000 -57.09575 110 Br 7 px Cor( 3p) 2.00000 -6.84394 111 Br 7 px Val( 4p) 1.45607 -0.27241 112 Br 7 px Ryd( 5p) 0.00241 0.49682 113 Br 7 px Ryd( 6p) 0.00007 0.32477 114 Br 7 px Ryd( 7p) 0.00001 2.86524 115 Br 7 px Ryd( 8p) 0.00000 9.30542 116 Br 7 px Ryd( 9p) 0.00000 287.96965 117 Br 7 py Cor( 2p) 2.00000 -57.09499 118 Br 7 py Cor( 3p) 2.00000 -6.84089 119 Br 7 py Val( 4p) 1.71379 -0.30365 120 Br 7 py Ryd( 5p) 0.00192 0.52405 121 Br 7 py Ryd( 6p) 0.00006 0.30060 122 Br 7 py Ryd( 7p) 0.00001 2.80589 123 Br 7 py Ryd( 8p) 0.00000 9.56704 124 Br 7 py Ryd( 9p) 0.00000 288.00175 125 Br 7 pz Cor( 2p) 2.00000 -57.09419 126 Br 7 pz Cor( 3p) 2.00000 -6.83766 127 Br 7 pz Val( 4p) 1.97835 -0.33373 128 Br 7 pz Ryd( 5p) 0.00098 0.50635 129 Br 7 pz Ryd( 6p) 0.00007 0.32788 130 Br 7 pz Ryd( 7p) 0.00000 2.55651 131 Br 7 pz Ryd( 8p) 0.00000 9.78731 132 Br 7 pz Ryd( 9p) 0.00000 287.97982 133 Br 7 dxy Cor( 3d) 1.99996 -2.84763 134 Br 7 dxy Ryd( 4d) 0.00289 1.10607 135 Br 7 dxy Ryd( 5d) 0.00003 2.15404 136 Br 7 dxy Ryd( 6d) 0.00001 6.20513 137 Br 7 dxz Cor( 3d) 1.99998 -2.84451 138 Br 7 dxz Ryd( 4d) 0.00052 0.68665 139 Br 7 dxz Ryd( 5d) 0.00005 1.99514 140 Br 7 dxz Ryd( 6d) 0.00000 6.27464 141 Br 7 dyz Cor( 3d) 1.99998 -2.84183 142 Br 7 dyz Ryd( 4d) 0.00039 0.66965 143 Br 7 dyz Ryd( 5d) 0.00002 2.00918 144 Br 7 dyz Ryd( 6d) 0.00000 6.30151 145 Br 7 dx2y2 Cor( 3d) 1.99997 -2.84735 146 Br 7 dx2y2 Ryd( 4d) 0.00094 0.84498 147 Br 7 dx2y2 Ryd( 5d) 0.00010 2.10059 148 Br 7 dx2y2 Ryd( 6d) 0.00000 6.24992 149 Br 7 dz2 Cor( 3d) 1.99998 -2.84190 150 Br 7 dz2 Ryd( 4d) 0.00104 0.78350 151 Br 7 dz2 Ryd( 5d) 0.00004 1.94961 152 Br 7 dz2 Ryd( 6d) 0.00000 6.24975 153 H 8 s Val( 1s) 0.78726 0.06017 154 H 8 s Ryd( 2s) 0.00205 0.48219 155 H 8 s Ryd( 3s) 0.00004 2.44411 156 H 8 px Ryd( 2p) 0.00057 2.20351 157 H 8 py Ryd( 2p) 0.00056 2.12413 158 H 8 pz Ryd( 2p) 0.00008 1.94623 159 H 9 s Val( 1s) 0.77967 0.06625 160 H 9 s Ryd( 2s) 0.00045 0.49829 161 H 9 s Ryd( 3s) 0.00008 2.35162 162 H 9 px Ryd( 2p) 0.00002 1.91828 163 H 9 py Ryd( 2p) 0.00012 2.14776 164 H 9 pz Ryd( 2p) 0.00024 2.34094 165 H 10 s Val( 1s) 0.78669 0.06002 166 H 10 s Ryd( 2s) 0.00102 0.64973 167 H 10 s Ryd( 3s) 0.00008 2.22438 168 H 10 px Ryd( 2p) 0.00028 2.28491 169 H 10 py Ryd( 2p) 0.00014 2.14337 170 H 10 pz Ryd( 2p) 0.00003 1.95469 171 H 11 s Val( 1s) 0.78970 0.05067 172 H 11 s Ryd( 2s) 0.00075 0.61148 173 H 11 s Ryd( 3s) 0.00008 2.24003 174 H 11 px Ryd( 2p) 0.00025 2.30354 175 H 11 py Ryd( 2p) 0.00014 2.10114 176 H 11 pz Ryd( 2p) 0.00003 1.94960 Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom Br 7 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.59943 1.99999 4.58374 0.01570 6.59943 C 2 -0.24680 1.99999 4.22291 0.02389 6.24680 C 3 -0.59943 1.99999 4.58374 0.01570 6.59943 H 4 0.21943 0.00000 0.77967 0.00091 0.78057 H 5 0.20905 0.00000 0.78970 0.00126 0.79095 H 6 0.21177 0.00000 0.78669 0.00154 0.78823 Br 7 -0.04426 27.99986 7.03135 0.01305 35.04426 H 8 0.20944 0.00000 0.78726 0.00330 0.79056 H 9 0.21943 0.00000 0.77967 0.00091 0.78057 H 10 0.21177 0.00000 0.78669 0.00154 0.78823 H 11 0.20905 0.00000 0.78970 0.00126 0.79095 ==================================================================== * Total * 0.00000 33.99984 25.92110 0.07906 60.00000 Natural Population --------------------------------------------------------- Core 33.99984 ( 99.9995% of 34) Valence 25.92110 ( 99.6965% of 26) Natural Minimal Basis 59.92094 ( 99.8682% of 60) Natural Rydberg Basis 0.07906 ( 0.1318% of 60) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.08)2p( 3.50)3p( 0.01)3d( 0.01) C 2 [core]2s( 1.05)2p( 3.17)3p( 0.01)3d( 0.01) C 3 [core]2s( 1.08)2p( 3.50)3p( 0.01)3d( 0.01) H 4 1s( 0.78) H 5 1s( 0.79) H 6 1s( 0.79) Br 7 [core]4s( 1.88)4p( 5.15)4d( 0.01)5p( 0.01) H 8 1s( 0.79) H 9 1s( 0.78) H 10 1s( 0.79) H 11 1s( 0.79) 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 59.80567 0.19433 17 10 0 3 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 33.99984 (100.000% of 34) Valence Lewis 25.80582 ( 99.253% of 26) ================== ============================= Total Lewis 59.80567 ( 99.676% of 60) ----------------------------------------------------- Valence non-Lewis 0.15672 ( 0.261% of 60) Rydberg non-Lewis 0.03761 ( 0.063% of 60) ================== ============================= Total non-Lewis 0.19433 ( 0.324% of 60) ------------------------------------------------------- (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 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 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 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 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 3)Br 7 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5)Br 7 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 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 0.0000 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 7 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 8)Br 7 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR ( 9)Br 7 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99996) CR (10)Br 7 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 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 14. (1.99998) CR (11)Br 7 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 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 15. (1.99998) CR (12)Br 7 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 0.0000 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 16. (1.99997) CR (13)Br 7 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 0.0000 0.0000 0.0000 0.0000 0.0000 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 17. (1.99998) CR (14)Br 7 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (1.99728) LP ( 1)Br 7 s( 86.88%)p 0.15( 13.11%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.9321 -0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3366 0.0098 -0.0016 0.0014 -0.0003 0.0000 0.0000 0.0000 0.1328 -0.0099 0.0017 -0.0012 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0038 0.0003 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0027 -0.0005 -0.0005 0.0000 0.0022 0.0000 0.0010 19. (1.97969) LP ( 2)Br 7 s( 0.66%)p99.99( 99.32%)d 0.03( 0.02%) 0.0000 0.0000 0.0000 0.0813 0.0012 -0.0005 0.0002 0.0000 -0.0001 0.0000 0.0000 0.5523 0.0100 -0.0011 0.0006 -0.0001 0.0000 0.0000 0.0000 0.8294 0.0113 -0.0013 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0035 -0.0004 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0130 0.0017 -0.0007 0.0000 0.0034 -0.0016 0.0000 20. (1.97913) LP ( 3)Br 7 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0142 -0.0014 -0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0117 0.0012 -0.0008 0.0000 -0.0070 -0.0003 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99108) BD ( 1) C 1- C 2 ( 48.36%) 0.6954* C 1 s( 30.03%)p 2.32( 69.77%)d 0.01( 0.20%) 0.0000 0.5476 -0.0202 0.0019 0.0008 -0.0114 0.0001 0.0024 0.0012 0.4718 -0.0173 -0.0042 0.0000 -0.6888 0.0103 -0.0112 -0.0001 -0.0001 -0.0004 -0.0021 0.0018 0.0354 0.0024 -0.0105 0.0003 0.0251 -0.0024 ( 51.64%) 0.7186* C 2 s( 30.75%)p 2.25( 69.14%)d 0.00( 0.10%) 0.0000 0.5542 -0.0182 -0.0028 0.0000 -0.0277 0.0099 0.0015 0.0008 -0.4373 0.0002 -0.0033 -0.0009 0.7063 0.0206 -0.0007 0.0018 -0.0034 0.0004 -0.0077 0.0024 -0.0236 -0.0048 -0.0101 0.0007 0.0165 0.0028 22. (1.98864) BD ( 1) C 1- H 9 ( 60.96%) 0.7808* C 1 s( 23.62%)p 3.23( 76.26%)d 0.01( 0.12%) 0.0000 0.4860 0.0035 -0.0002 -0.0005 -0.0032 0.0015 -0.0004 -0.0005 0.4912 0.0189 0.0007 -0.0009 0.7217 -0.0023 -0.0061 0.0031 -0.0002 0.0000 0.0003 -0.0001 -0.0283 0.0026 -0.0152 0.0019 0.0129 0.0026 ( 39.04%) 0.6248* H 9 s( 99.97%)p 0.00( 0.03%) 0.9998 -0.0002 -0.0002 0.0010 -0.0102 -0.0154 23. (1.98884) BD ( 1) C 1- H 10 ( 60.69%) 0.7790* C 1 s( 23.39%)p 3.27( 76.48%)d 0.01( 0.13%) 0.0000 0.4836 0.0079 -0.0007 0.0000 -0.6949 -0.0091 -0.0003 0.0009 -0.5295 0.0019 -0.0010 0.0006 0.0320 -0.0212 0.0006 0.0008 0.0301 0.0019 0.0065 -0.0031 -0.0005 -0.0001 0.0109 -0.0005 -0.0153 -0.0027 ( 39.31%) 0.6270* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0018 -0.0003 0.0170 0.0116 -0.0014 24. (1.97620) BD ( 1) C 1- H 11 ( 60.34%) 0.7768* C 1 s( 22.97%)p 3.35( 76.89%)d 0.01( 0.14%) 0.0000 0.4792 0.0058 -0.0004 -0.0004 0.7176 0.0081 0.0006 -0.0008 -0.5030 0.0035 -0.0028 0.0000 0.0232 -0.0186 -0.0011 0.0007 -0.0299 -0.0016 -0.0067 0.0026 -0.0013 -0.0004 0.0142 -0.0008 -0.0160 -0.0021 ( 39.66%) 0.6297* H 11 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0014 -0.0004 -0.0165 0.0122 -0.0022 25. (1.99108) BD ( 1) C 2- C 3 ( 51.64%) 0.7186* C 2 s( 30.75%)p 2.25( 69.14%)d 0.00( 0.10%) 0.0000 0.5542 -0.0182 -0.0028 0.0000 -0.0277 0.0099 0.0015 0.0008 -0.4373 0.0002 -0.0033 -0.0009 -0.7063 -0.0206 0.0007 -0.0018 -0.0034 0.0004 0.0077 -0.0024 0.0236 0.0048 -0.0101 0.0007 0.0165 0.0028 ( 48.36%) 0.6954* C 3 s( 30.03%)p 2.32( 69.77%)d 0.01( 0.20%) 0.0000 0.5476 -0.0202 0.0019 0.0008 -0.0114 0.0001 0.0024 0.0012 0.4718 -0.0173 -0.0042 0.0000 0.6888 -0.0103 0.0112 0.0001 -0.0001 -0.0004 0.0021 -0.0018 -0.0354 -0.0024 -0.0105 0.0003 0.0251 -0.0024 26. (1.98058) BD ( 1) C 2-Br 7 ( 46.32%) 0.6806* C 2 s( 15.04%)p 5.63( 84.60%)d 0.02( 0.36%) 0.0000 0.3862 0.0190 0.0304 -0.0006 -0.7470 0.0321 -0.0112 0.0056 0.5354 -0.0031 0.0122 -0.0039 0.0000 0.0000 0.0000 0.0000 -0.0510 0.0078 0.0000 0.0000 0.0000 0.0000 0.0195 -0.0053 -0.0227 0.0012 ( 53.68%) 0.7327*Br 7 s( 12.55%)p 6.94( 87.10%)d 0.03( 0.35%) 0.0000 0.0000 0.0000 0.3525 0.0348 0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 0.7594 -0.0403 0.0021 0.0007 -0.0002 0.0000 0.0000 0.0000 -0.5402 0.0299 -0.0045 -0.0012 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0491 -0.0009 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0164 0.0004 0.0001 0.0000 -0.0282 -0.0010 -0.0003 27. (1.97963) BD ( 1) C 2- H 8 ( 61.03%) 0.7812* C 2 s( 23.66%)p 3.22( 76.24%)d 0.00( 0.11%) 0.0000 0.4856 0.0217 -0.0157 0.0005 0.6596 -0.0044 -0.0057 0.0032 0.5719 0.0002 -0.0075 0.0015 0.0000 0.0000 0.0000 0.0000 0.0260 0.0060 0.0000 0.0000 0.0000 0.0000 0.0042 0.0004 -0.0178 -0.0043 ( 38.97%) 0.6243* H 8 s( 99.88%)p 0.00( 0.12%) 0.9994 -0.0056 -0.0006 -0.0249 -0.0244 0.0000 28. (1.98864) BD ( 1) C 3- H 4 ( 60.96%) 0.7808* C 3 s( 23.62%)p 3.23( 76.26%)d 0.01( 0.12%) 0.0000 0.4860 0.0035 -0.0002 -0.0005 -0.0032 0.0015 -0.0004 -0.0005 0.4912 0.0189 0.0007 -0.0009 -0.7217 0.0023 0.0061 -0.0031 -0.0002 0.0000 -0.0003 0.0001 0.0283 -0.0026 -0.0152 0.0019 0.0129 0.0026 ( 39.04%) 0.6248* H 4 s( 99.97%)p 0.00( 0.03%) 0.9998 -0.0002 -0.0002 0.0010 -0.0102 0.0154 29. (1.97620) BD ( 1) C 3- H 5 ( 60.34%) 0.7768* C 3 s( 22.97%)p 3.35( 76.89%)d 0.01( 0.14%) 0.0000 0.4792 0.0058 -0.0004 -0.0004 0.7176 0.0081 0.0006 -0.0008 -0.5030 0.0035 -0.0028 0.0000 -0.0232 0.0186 0.0011 -0.0007 -0.0299 -0.0016 0.0067 -0.0026 0.0013 0.0004 0.0142 -0.0008 -0.0160 -0.0021 ( 39.66%) 0.6297* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0014 -0.0004 -0.0165 0.0122 0.0022 30. (1.98884) BD ( 1) C 3- H 6 ( 60.69%) 0.7790* C 3 s( 23.39%)p 3.27( 76.48%)d 0.01( 0.13%) 0.0000 0.4836 0.0079 -0.0007 0.0000 -0.6949 -0.0091 -0.0003 0.0009 -0.5295 0.0019 -0.0010 0.0006 -0.0320 0.0212 -0.0006 -0.0008 0.0301 0.0019 -0.0065 0.0031 0.0005 0.0001 0.0109 -0.0005 -0.0153 -0.0027 ( 39.31%) 0.6270* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0018 -0.0003 0.0170 0.0116 0.0014 ---------------- non-Lewis ---------------------------------------------------- 31. (0.01619) BD*( 1) C 1- C 2 ( 51.64%) 0.7186* C 1 s( 30.03%)p 2.32( 69.77%)d 0.01( 0.20%) 0.0000 0.5476 -0.0202 0.0019 0.0008 -0.0114 0.0001 0.0024 0.0012 0.4718 -0.0173 -0.0042 0.0000 -0.6888 0.0103 -0.0112 -0.0001 -0.0001 -0.0004 -0.0021 0.0018 0.0354 0.0024 -0.0105 0.0003 0.0251 -0.0024 ( 48.36%) -0.6954* C 2 s( 30.75%)p 2.25( 69.14%)d 0.00( 0.10%) 0.0000 0.5542 -0.0182 -0.0028 0.0000 -0.0277 0.0099 0.0015 0.0008 -0.4373 0.0002 -0.0033 -0.0009 0.7063 0.0206 -0.0007 0.0018 -0.0034 0.0004 -0.0077 0.0024 -0.0236 -0.0048 -0.0101 0.0007 0.0165 0.0028 32. (0.00591) BD*( 1) C 1- H 9 ( 39.04%) 0.6248* C 1 s( 23.62%)p 3.23( 76.26%)d 0.01( 0.12%) 0.0000 -0.4860 -0.0035 0.0002 0.0005 0.0032 -0.0015 0.0004 0.0005 -0.4912 -0.0189 -0.0007 0.0009 -0.7217 0.0023 0.0061 -0.0031 0.0002 0.0000 -0.0003 0.0001 0.0283 -0.0026 0.0152 -0.0019 -0.0129 -0.0026 ( 60.96%) -0.7808* H 9 s( 99.97%)p 0.00( 0.03%) -0.9998 0.0002 0.0002 -0.0010 0.0102 0.0154 33. (0.00864) BD*( 1) C 1- H 10 ( 39.31%) 0.6270* C 1 s( 23.39%)p 3.27( 76.48%)d 0.01( 0.13%) 0.0000 -0.4836 -0.0079 0.0007 0.0000 0.6949 0.0091 0.0003 -0.0009 0.5295 -0.0019 0.0010 -0.0006 -0.0320 0.0212 -0.0006 -0.0008 -0.0301 -0.0019 -0.0065 0.0031 0.0005 0.0001 -0.0109 0.0005 0.0153 0.0027 ( 60.69%) -0.7790* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0018 0.0003 -0.0170 -0.0116 0.0014 34. (0.01056) BD*( 1) C 1- H 11 ( 39.66%) 0.6297* C 1 s( 22.97%)p 3.35( 76.89%)d 0.01( 0.14%) 0.0000 -0.4792 -0.0058 0.0004 0.0004 -0.7176 -0.0081 -0.0006 0.0008 0.5030 -0.0035 0.0028 0.0000 -0.0232 0.0186 0.0011 -0.0007 0.0299 0.0016 0.0067 -0.0026 0.0013 0.0004 -0.0142 0.0008 0.0160 0.0021 ( 60.34%) -0.7768* H 11 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0014 0.0004 0.0165 -0.0122 0.0022 35. (0.01619) BD*( 1) C 2- C 3 ( 48.36%) 0.6954* C 2 s( 30.75%)p 2.25( 69.14%)d 0.00( 0.10%) 0.0000 -0.5542 0.0182 0.0028 0.0000 0.0277 -0.0099 -0.0015 -0.0008 0.4373 -0.0002 0.0033 0.0009 0.7063 0.0206 -0.0007 0.0018 0.0034 -0.0004 -0.0077 0.0024 -0.0236 -0.0048 0.0101 -0.0007 -0.0165 -0.0028 ( 51.64%) -0.7186* C 3 s( 30.03%)p 2.32( 69.77%)d 0.01( 0.20%) 0.0000 -0.5476 0.0202 -0.0019 -0.0008 0.0114 -0.0001 -0.0024 -0.0012 -0.4718 0.0173 0.0042 0.0000 -0.6888 0.0103 -0.0112 -0.0001 0.0001 0.0004 -0.0021 0.0018 0.0354 0.0024 0.0105 -0.0003 -0.0251 0.0024 36. (0.04660) BD*( 1) C 2-Br 7 ( 53.68%) 0.7327* C 2 s( 15.04%)p 5.63( 84.60%)d 0.02( 0.36%) 0.0000 0.3862 0.0190 0.0304 -0.0006 -0.7470 0.0321 -0.0112 0.0056 0.5354 -0.0031 0.0122 -0.0039 0.0000 0.0000 0.0000 0.0000 -0.0510 0.0078 0.0000 0.0000 0.0000 0.0000 0.0195 -0.0053 -0.0227 0.0012 ( 46.32%) -0.6806*Br 7 s( 12.55%)p 6.94( 87.10%)d 0.03( 0.35%) 0.0000 0.0000 0.0000 0.3525 0.0348 0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 0.7594 -0.0403 0.0021 0.0007 -0.0002 0.0000 0.0000 0.0000 -0.5402 0.0299 -0.0045 -0.0012 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0491 -0.0009 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0164 0.0004 0.0001 0.0000 -0.0282 -0.0010 -0.0003 37. (0.02752) BD*( 1) C 2- H 8 ( 38.97%) 0.6243* C 2 s( 23.66%)p 3.22( 76.24%)d 0.00( 0.11%) 0.0000 -0.4856 -0.0217 0.0157 -0.0005 -0.6596 0.0044 0.0057 -0.0032 -0.5719 -0.0002 0.0075 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.0260 -0.0060 0.0000 0.0000 0.0000 0.0000 -0.0042 -0.0004 0.0178 0.0043 ( 61.03%) -0.7812* H 8 s( 99.88%)p 0.00( 0.12%) -0.9994 0.0056 0.0006 0.0249 0.0244 0.0000 38. (0.00591) BD*( 1) C 3- H 4 ( 39.04%) 0.6248* C 3 s( 23.62%)p 3.23( 76.26%)d 0.01( 0.12%) 0.0000 -0.4860 -0.0035 0.0002 0.0005 0.0032 -0.0015 0.0004 0.0005 -0.4912 -0.0189 -0.0007 0.0009 0.7217 -0.0023 -0.0061 0.0031 0.0002 0.0000 0.0003 -0.0001 -0.0283 0.0026 0.0152 -0.0019 -0.0129 -0.0026 ( 60.96%) -0.7808* H 4 s( 99.97%)p 0.00( 0.03%) -0.9998 0.0002 0.0002 -0.0010 0.0102 -0.0154 39. (0.01056) BD*( 1) C 3- H 5 ( 39.66%) 0.6297* C 3 s( 22.97%)p 3.35( 76.89%)d 0.01( 0.14%) 0.0000 -0.4792 -0.0058 0.0004 0.0004 -0.7176 -0.0081 -0.0006 0.0008 0.5030 -0.0035 0.0028 0.0000 0.0232 -0.0186 -0.0011 0.0007 0.0299 0.0016 -0.0067 0.0026 -0.0013 -0.0004 -0.0142 0.0008 0.0160 0.0021 ( 60.34%) -0.7768* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0014 0.0004 0.0165 -0.0122 -0.0022 40. (0.00864) BD*( 1) C 3- H 6 ( 39.31%) 0.6270* C 3 s( 23.39%)p 3.27( 76.48%)d 0.01( 0.13%) 0.0000 -0.4836 -0.0079 0.0007 0.0000 0.6949 0.0091 0.0003 -0.0009 0.5295 -0.0019 0.0010 -0.0006 0.0320 -0.0212 0.0006 0.0008 -0.0301 -0.0019 0.0065 -0.0031 -0.0005 -0.0001 -0.0109 0.0005 0.0153 0.0027 ( 60.69%) -0.7790* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0018 0.0003 -0.0170 -0.0116 -0.0014 41. (0.00310) RY ( 1) C 1 s( 3.23%)p28.19( 91.13%)d 1.74( 5.64%) 0.0000 -0.0072 0.1772 0.0288 0.0055 0.0061 -0.0928 0.0591 -0.0015 0.0233 -0.6587 0.0948 0.0091 0.0077 -0.6749 -0.0061 -0.0051 0.0587 0.0166 0.0523 -0.0547 0.0090 -0.0897 0.0829 -0.0969 -0.0688 -0.1334 42. (0.00245) RY ( 2) C 1 s( 9.26%)p 9.24( 85.63%)d 0.55( 5.10%) 0.0000 -0.0002 0.2641 0.1511 0.0096 0.0139 -0.8705 0.0187 -0.0471 0.0076 0.2879 0.1024 0.0254 -0.0091 -0.0393 0.0032 -0.0013 0.0532 0.1305 0.0288 -0.1389 0.0502 0.0435 0.0698 -0.0327 0.0236 -0.0116 43. (0.00029) RY ( 3) C 1 s( 52.54%)p 0.52( 27.33%)d 0.38( 20.13%) 0.0000 0.0010 0.6120 -0.3841 0.0577 0.0012 0.0997 -0.0013 -0.1312 -0.0034 -0.0244 -0.0436 0.3608 -0.0085 0.0650 -0.0986 -0.3153 0.1076 0.0217 -0.2848 0.1369 -0.0559 0.0768 -0.0586 0.0550 0.2596 0.0812 44. (0.00021) RY ( 4) C 1 s( 2.15%)p 5.76( 12.40%)d39.72( 85.45%) 0.0000 0.0004 0.1213 -0.0818 -0.0099 -0.0305 -0.0921 -0.1057 0.1511 0.0176 -0.0125 -0.0638 0.0058 -0.0004 -0.0267 -0.2180 -0.1667 -0.6953 -0.0227 -0.0836 0.2029 0.1114 -0.0004 0.0025 0.0595 -0.5340 0.1457 45. (0.00017) RY ( 5) C 1 s( 11.64%)p 5.29( 61.53%)d 2.31( 26.83%) 0.0000 -0.0046 0.3286 0.0636 0.0663 0.0066 0.2982 -0.0507 0.0145 0.0223 0.4795 0.1000 -0.1194 -0.0172 -0.4435 0.1904 0.1886 0.2147 -0.0524 0.0360 -0.0220 0.2382 0.0625 -0.1266 0.1467 -0.2845 0.1965 46. (0.00008) RY ( 6) C 1 s( 3.89%)p 7.38( 28.70%)d17.33( 67.41%) 47. (0.00007) RY ( 7) C 1 s( 8.99%)p 3.27( 29.38%)d 6.86( 61.63%) 48. (0.00002) RY ( 8) C 1 s( 7.83%)p 5.99( 46.88%)d 5.78( 45.29%) 49. (0.00001) RY ( 9) C 1 s( 10.69%)p 5.18( 55.44%)d 3.17( 33.87%) 50. (0.00000) RY (10) C 1 s( 61.41%)p 0.20( 12.08%)d 0.43( 26.51%) 51. (0.00000) RY (11) C 1 s( 12.42%)p 2.99( 37.10%)d 4.07( 50.48%) 52. (0.00000) RY (12) C 1 s( 31.49%)p 1.58( 49.65%)d 0.60( 18.85%) 53. (0.00000) RY (13) C 1 s( 6.25%)p 9.17( 57.29%)d 5.84( 36.46%) 54. (0.00000) RY (14) C 1 s( 11.49%)p 2.16( 24.88%)d 5.54( 63.62%) 55. (0.00000) RY (15) C 1 s( 31.78%)p 1.10( 35.09%)d 1.04( 33.13%) 56. (0.00000) RY (16) C 1 s( 0.90%)p44.84( 40.49%)d64.90( 58.61%) 57. (0.00000) RY (17) C 1 s( 12.75%)p 4.44( 56.53%)d 2.41( 30.72%) 58. (0.00000) RY (18) C 1 s( 0.99%)p32.92( 32.47%)d67.46( 66.55%) 59. (0.00000) RY (19) C 1 s( 4.39%)p 4.06( 17.82%)d17.72( 77.79%) 60. (0.00000) RY (20) C 1 s( 5.70%)p 1.72( 9.82%)d14.83( 84.48%) 61. (0.00000) RY (21) C 1 s( 6.88%)p 9.97( 68.66%)d 3.55( 24.46%) 62. (0.00000) RY (22) C 1 s( 3.31%)p 6.13( 20.30%)d23.05( 76.39%) 63. (0.00413) RY ( 1) C 2 s( 6.14%)p11.22( 68.85%)d 4.07( 25.01%) 0.0000 -0.0011 0.2133 -0.1258 0.0089 0.0046 0.1635 -0.0698 0.0041 -0.0209 0.7980 0.1364 -0.0326 0.0000 0.0000 0.0000 0.0000 0.0373 0.0040 0.0000 0.0000 0.0000 0.0000 0.4878 -0.0833 -0.0604 0.0104 64. (0.00408) RY ( 2) C 2 s( 0.00%)p 1.00( 83.63%)d 0.20( 16.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0328 0.9044 0.1302 0.0150 0.0000 0.0000 0.2802 -0.0407 -0.2891 -0.0003 0.0000 0.0000 0.0000 0.0000 65. (0.00213) RY ( 3) C 2 s( 5.85%)p12.69( 74.30%)d 3.39( 19.85%) 0.0000 -0.0204 0.0394 0.2377 0.0085 0.0564 0.7722 -0.2284 -0.0831 -0.0210 -0.2227 0.1807 -0.0412 0.0000 0.0000 0.0000 0.0000 -0.3963 -0.1395 0.0000 0.0000 0.0000 0.0000 0.0760 -0.0292 -0.1150 -0.0463 66. (0.00135) RY ( 4) C 2 s( 27.17%)p 1.17( 31.85%)d 1.51( 40.98%) 0.0000 0.0078 0.5202 -0.0304 0.0095 -0.0065 -0.1954 -0.0146 0.0980 -0.0388 -0.4249 0.2809 0.0978 0.0000 0.0000 0.0000 0.0000 0.1672 0.0738 0.0000 0.0000 0.0000 0.0000 0.3754 -0.2374 -0.2180 -0.3628 67. (0.00050) RY ( 5) C 2 s( 10.07%)p 3.97( 40.02%)d 4.95( 49.91%) 0.0000 -0.0033 0.2481 -0.1960 -0.0276 -0.0320 0.4866 0.1757 0.0338 0.0063 -0.1773 -0.3132 -0.0274 0.0000 0.0000 0.0000 0.0000 0.6146 0.0053 0.0000 0.0000 0.0000 0.0000 0.0808 0.1434 0.2271 0.2066 68. (0.00042) RY ( 6) C 2 s( 0.00%)p 1.00( 18.51%)d 4.40( 81.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0018 -0.3969 0.1612 0.0403 0.0000 0.0000 0.6137 -0.1519 -0.5501 -0.3355 0.0000 0.0000 0.0000 0.0000 69. (0.00033) RY ( 7) C 2 s( 0.00%)p 1.00( 64.65%)d 0.55( 35.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0085 -0.0002 -0.7719 -0.2248 0.0000 0.0000 0.4800 0.2241 0.0725 0.2600 0.0000 0.0000 0.0000 0.0000 70. (0.00033) RY ( 8) C 2 s( 69.38%)p 0.05( 3.28%)d 0.39( 27.33%) 0.0000 0.0032 -0.3713 0.7395 0.0949 0.0112 -0.0497 0.1402 0.0195 0.0041 -0.0302 -0.0679 -0.0683 0.0000 0.0000 0.0000 0.0000 0.2814 0.0331 0.0000 0.0000 0.0000 0.0000 0.4328 -0.0314 0.0605 -0.0332 71. (0.00012) RY ( 9) C 2 s( 0.00%)p 1.00( 6.00%)d15.67( 94.00%) 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 -0.0057 -0.0107 0.1801 0.1655 0.0000 0.0000 0.0275 0.9512 -0.0504 -0.1786 0.0000 0.0000 0.0000 0.0000 72. (0.00002) RY (10) C 2 s( 4.24%)p10.74( 45.54%)d11.84( 50.22%) 73. (0.00000) RY (11) C 2 s( 12.23%)p 5.00( 61.17%)d 2.17( 26.60%) 74. (0.00000) RY (12) C 2 s( 12.74%)p 6.23( 79.40%)d 0.62( 7.86%) 75. (0.00000) RY (13) C 2 s( 0.00%)p 1.00( 68.00%)d 0.47( 32.00%) 76. (0.00000) RY (14) C 2 s( 30.50%)p 0.93( 28.23%)d 1.35( 41.27%) 77. (0.00000) RY (15) C 2 s( 1.05%)p37.67( 39.55%)d56.58( 59.40%) 78. (0.00000) RY (16) C 2 s( 12.59%)p 3.31( 41.64%)d 3.64( 45.78%) 79. (0.00000) RY (17) C 2 s( 7.66%)p 4.71( 36.08%)d 7.35( 56.27%) 80. (0.00000) RY (18) C 2 s( 0.00%)p 1.00( 11.24%)d 7.89( 88.76%) 81. (0.00000) RY (19) C 2 s( 0.00%)p 1.00( 48.10%)d 1.08( 51.90%) 82. (0.00000) RY (20) C 2 s( 27.19%)p 0.75( 20.39%)d 1.93( 52.43%) 83. (0.00000) RY (21) C 2 s( 49.91%)p 0.19( 9.33%)d 0.82( 40.75%) 84. (0.00000) RY (22) C 2 s( 23.08%)p 0.92( 21.12%)d 2.42( 55.80%) 85. (0.00310) RY ( 1) C 3 s( 3.23%)p28.19( 91.13%)d 1.74( 5.64%) 0.0000 -0.0072 0.1772 0.0288 0.0055 0.0061 -0.0928 0.0591 -0.0015 0.0233 -0.6587 0.0948 0.0091 -0.0077 0.6749 0.0061 0.0051 0.0587 0.0166 -0.0523 0.0547 -0.0090 0.0897 0.0829 -0.0969 -0.0688 -0.1334 86. (0.00245) RY ( 2) C 3 s( 9.26%)p 9.24( 85.63%)d 0.55( 5.10%) 0.0000 -0.0002 0.2641 0.1511 0.0096 0.0139 -0.8705 0.0187 -0.0471 0.0076 0.2879 0.1024 0.0254 0.0091 0.0393 -0.0032 0.0013 0.0532 0.1305 -0.0288 0.1389 -0.0502 -0.0435 0.0698 -0.0327 0.0236 -0.0116 87. (0.00029) RY ( 3) C 3 s( 52.54%)p 0.52( 27.33%)d 0.38( 20.13%) 0.0000 0.0010 0.6120 -0.3841 0.0577 0.0012 0.0997 -0.0013 -0.1312 -0.0034 -0.0244 -0.0436 0.3608 0.0085 -0.0650 0.0986 0.3153 0.1076 0.0217 0.2848 -0.1369 0.0559 -0.0768 -0.0586 0.0550 0.2596 0.0812 88. (0.00021) RY ( 4) C 3 s( 2.15%)p 5.76( 12.40%)d39.72( 85.45%) 0.0000 0.0004 0.1213 -0.0818 -0.0099 -0.0305 -0.0921 -0.1057 0.1511 0.0176 -0.0125 -0.0638 0.0058 0.0004 0.0267 0.2180 0.1667 -0.6953 -0.0227 0.0836 -0.2029 -0.1114 0.0004 0.0025 0.0595 -0.5340 0.1457 89. (0.00017) RY ( 5) C 3 s( 11.64%)p 5.29( 61.53%)d 2.31( 26.83%) 0.0000 -0.0046 0.3286 0.0636 0.0663 0.0066 0.2982 -0.0507 0.0145 0.0223 0.4795 0.1000 -0.1194 0.0172 0.4435 -0.1904 -0.1886 0.2147 -0.0524 -0.0360 0.0220 -0.2382 -0.0625 -0.1266 0.1467 -0.2845 0.1965 90. (0.00008) RY ( 6) C 3 s( 3.89%)p 7.38( 28.70%)d17.33( 67.41%) 91. (0.00007) RY ( 7) C 3 s( 8.99%)p 3.27( 29.38%)d 6.86( 61.63%) 92. (0.00002) RY ( 8) C 3 s( 7.83%)p 5.99( 46.88%)d 5.78( 45.29%) 93. (0.00001) RY ( 9) C 3 s( 10.69%)p 5.18( 55.44%)d 3.17( 33.87%) 94. (0.00000) RY (10) C 3 s( 61.41%)p 0.20( 12.08%)d 0.43( 26.51%) 95. (0.00000) RY (11) C 3 s( 12.42%)p 2.99( 37.10%)d 4.07( 50.48%) 96. (0.00000) RY (12) C 3 s( 31.49%)p 1.58( 49.65%)d 0.60( 18.85%) 97. (0.00000) RY (13) C 3 s( 6.25%)p 9.17( 57.29%)d 5.84( 36.46%) 98. (0.00000) RY (14) C 3 s( 11.49%)p 2.16( 24.88%)d 5.54( 63.62%) 99. (0.00000) RY (15) C 3 s( 31.78%)p 1.10( 35.09%)d 1.04( 33.13%) 100. (0.00000) RY (16) C 3 s( 0.90%)p44.84( 40.49%)d64.91( 58.61%) 101. (0.00000) RY (17) C 3 s( 12.75%)p 4.44( 56.53%)d 2.41( 30.72%) 102. (0.00000) RY (18) C 3 s( 0.99%)p32.92( 32.47%)d67.46( 66.55%) 103. (0.00000) RY (19) C 3 s( 4.39%)p 4.06( 17.82%)d17.72( 77.79%) 104. (0.00000) RY (20) C 3 s( 5.70%)p 1.72( 9.82%)d14.83( 84.48%) 105. (0.00000) RY (21) C 3 s( 6.88%)p 9.97( 68.66%)d 3.55( 24.46%) 106. (0.00000) RY (22) C 3 s( 3.31%)p 6.13( 20.30%)d23.05( 76.39%) 107. (0.00047) RY ( 1) H 4 s( 94.46%)p 0.06( 5.54%) 0.0045 0.9719 -0.0063 0.0127 0.1328 -0.1938 108. (0.00008) RY ( 2) H 4 s( 87.45%)p 0.14( 12.55%) 109. (0.00004) RY ( 3) H 4 s( 5.73%)p16.45( 94.27%) 110. (0.00002) RY ( 4) H 4 s( 5.71%)p16.50( 94.29%) 111. (0.00001) RY ( 5) H 4 s( 6.68%)p13.97( 93.32%) 112. (0.00076) RY ( 1) H 5 s( 98.97%)p 0.01( 1.03%) 0.0034 0.9948 -0.0030 0.0689 -0.0712 0.0214 113. (0.00010) RY ( 2) H 5 s( 79.59%)p 0.26( 20.41%) -0.0056 0.0354 0.8914 -0.3829 0.0143 -0.2393 114. (0.00003) RY ( 3) H 5 s( 0.73%)p99.99( 99.27%) 115. (0.00002) RY ( 4) H 5 s( 8.38%)p10.94( 91.62%) 116. (0.00001) RY ( 5) H 5 s( 12.37%)p 7.08( 87.63%) 117. (0.00102) RY ( 1) H 6 s( 99.46%)p 0.01( 0.54%) 0.0028 0.9973 0.0002 -0.0101 -0.0710 -0.0162 118. (0.00010) RY ( 2) H 6 s( 75.34%)p 0.33( 24.66%) -0.0072 0.0077 0.8679 0.3832 0.1223 -0.2912 119. (0.00004) RY ( 3) H 6 s( 5.16%)p18.38( 94.84%) 120. (0.00002) RY ( 4) H 6 s( 14.97%)p 5.68( 85.03%) 121. (0.00001) RY ( 5) H 6 s( 5.11%)p18.55( 94.89%) 122. (0.00144) RY ( 1)Br 7 s( 3.55%)p14.30( 50.79%)d12.85( 45.66%) 0.0000 0.0000 0.0000 -0.0040 0.1804 -0.0543 0.0013 -0.0001 -0.0009 0.0000 0.0000 -0.0208 0.3211 0.1751 0.0263 0.0150 -0.0001 0.0000 0.0000 0.0093 0.6007 0.1089 -0.0068 -0.0028 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4469 -0.0598 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4081 0.2359 0.0106 0.0000 0.1574 -0.0784 -0.0087 123. (0.00112) RY ( 2)Br 7 s( 0.00%)p 1.00( 55.43%)d 0.80( 44.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0016 0.7145 0.2092 -0.0048 0.0002 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4437 0.1559 -0.0017 0.0000 0.4706 -0.0549 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 124. (0.00061) RY ( 3)Br 7 s( 21.70%)p 2.66( 57.68%)d 0.95( 20.61%) 0.0000 0.0000 0.0000 -0.0125 0.4627 0.0516 0.0089 -0.0001 -0.0023 0.0000 0.0000 -0.0620 -0.6495 -0.1078 0.0125 0.0191 0.0003 0.0000 0.0000 0.0430 0.3672 0.0343 -0.0162 -0.0294 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2101 0.1247 -0.0179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2425 -0.1149 -0.0124 0.0000 -0.2705 -0.0283 -0.0029 125. (0.00016) RY ( 4)Br 7 s( 0.07%)p49.11( 3.26%)d99.99( 96.67%) 0.0000 0.0000 0.0000 0.0002 0.0234 -0.0017 -0.0101 0.0000 0.0032 0.0000 0.0000 0.0054 0.1346 0.0361 0.0092 0.0063 -0.0004 0.0000 0.0000 0.0035 0.0663 0.0852 -0.0369 -0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2707 0.1230 -0.0096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4310 -0.0206 0.0016 0.0000 -0.7608 0.3364 0.0107 126. (0.00009) RY ( 5)Br 7 s( 0.00%)p 1.00( 17.76%)d 4.63( 82.24%) 127. (0.00006) RY ( 6)Br 7 s( 10.86%)p 2.69( 29.20%)d 5.52( 59.94%) 128. (0.00003) RY ( 7)Br 7 s( 0.00%)p 1.00( 4.71%)d20.21( 95.29%) 129. (0.00002) RY ( 8)Br 7 s( 2.67%)p22.78( 60.88%)d13.64( 36.45%) 130. (0.00001) RY ( 9)Br 7 s( 17.40%)p 4.46( 77.68%)d 0.28( 4.93%) 131. (0.00001) RY (10)Br 7 s( 0.00%)p 1.00( 77.41%)d 0.29( 22.59%) 132. (0.00001) RY (11)Br 7 s( 3.66%)p13.77( 50.45%)d12.53( 45.89%) 133. (0.00000) RY (12)Br 7 s( 0.00%)p 1.00( 33.12%)d 2.02( 66.88%) 134. (0.00000) RY (13)Br 7 s( 33.15%)p 0.95( 31.36%)d 1.07( 35.49%) 135. (0.00000) RY (14)Br 7 s( 5.46%)p16.42( 89.60%)d 0.91( 4.94%) 136. (0.00000) RY (15)Br 7 s( 51.73%)p 0.67( 34.82%)d 0.26( 13.46%) 137. (0.00000) RY (16)Br 7 s( 0.45%)p99.99( 90.06%)d21.20( 9.50%) 138. (0.00000) RY (17)Br 7 s( 5.26%)p10.74( 56.51%)d 7.26( 38.22%) 139. (0.00000) RY (18)Br 7 s( 0.04%)p99.99( 99.65%)d 7.70( 0.31%) 140. (0.00000) RY (19)Br 7 s( 99.97%)p 0.00( 0.02%)d 0.00( 0.01%) 141. (0.00000) RY (20)Br 7 s( 0.00%)p 1.00( 68.47%)d 0.46( 31.53%) 142. (0.00000) RY (21)Br 7 s( 0.00%)p 1.00( 54.90%)d 0.82( 45.10%) 143. (0.00000) RY (22)Br 7 s( 0.00%)p 1.00( 93.29%)d 0.07( 6.71%) 144. (0.00000) RY (23)Br 7 s( 93.70%)p 0.02( 1.80%)d 0.05( 4.50%) 145. (0.00000) RY (24)Br 7 s( 39.56%)p 0.64( 25.46%)d 0.88( 34.98%) 146. (0.00000) RY (25)Br 7 s( 7.37%)p 4.57( 33.69%)d 8.00( 58.94%) 147. (0.00000) RY (26)Br 7 s( 50.48%)p 0.35( 17.83%)d 0.63( 31.69%) 148. (0.00000) RY (27)Br 7 s( 0.00%)p 1.00( 41.00%)d 1.44( 59.00%) 149. (0.00000) RY (28)Br 7 s( 15.85%)p 0.81( 12.85%)d 4.50( 71.30%) 150. (0.00000) RY (29)Br 7 s( 0.00%)p 1.00( 40.16%)d 1.49( 59.84%) 151. (0.00000) RY (30)Br 7 s( 0.00%)p 1.00( 13.76%)d 6.27( 86.24%) 152. (0.00000) RY (31)Br 7 s( 1.58%)p18.64( 29.37%)d43.83( 69.05%) 153. (0.00000) RY (32)Br 7 s( 2.67%)p14.82( 39.50%)d21.70( 57.83%) 154. (0.00000) RY (33)Br 7 s( 23.97%)p 2.58( 61.90%)d 0.59( 14.14%) 155. (0.00000) RY (34)Br 7 s( 6.96%)p 5.96( 41.43%)d 7.42( 51.62%) 156. (0.00000) RY (35)Br 7 s( 1.81%)p 2.59( 4.70%)d51.53( 93.49%) 157. (0.00208) RY ( 1) H 8 s( 99.69%)p 0.00( 0.31%) 0.0046 0.9984 0.0017 0.0129 -0.0539 0.0000 158. (0.00008) RY ( 2) H 8 s( 0.00%)p 1.00(100.00%) 159. (0.00007) RY ( 3) H 8 s( 44.61%)p 1.24( 55.39%) 160. (0.00006) RY ( 4) H 8 s( 0.48%)p99.99( 99.52%) 161. (0.00002) RY ( 5) H 8 s( 55.33%)p 0.81( 44.67%) 162. (0.00047) RY ( 1) H 9 s( 94.46%)p 0.06( 5.54%) 0.0045 0.9719 -0.0063 0.0127 0.1328 0.1938 163. (0.00008) RY ( 2) H 9 s( 87.45%)p 0.14( 12.55%) 164. (0.00004) RY ( 3) H 9 s( 5.73%)p16.45( 94.27%) 165. (0.00002) RY ( 4) H 9 s( 5.71%)p16.50( 94.29%) 166. (0.00001) RY ( 5) H 9 s( 6.68%)p13.97( 93.32%) 167. (0.00102) RY ( 1) H 10 s( 99.46%)p 0.01( 0.54%) 0.0028 0.9973 0.0002 -0.0101 -0.0710 0.0162 168. (0.00010) RY ( 2) H 10 s( 75.34%)p 0.33( 24.66%) -0.0072 0.0077 0.8679 0.3832 0.1223 0.2912 169. (0.00004) RY ( 3) H 10 s( 5.16%)p18.38( 94.84%) 170. (0.00002) RY ( 4) H 10 s( 14.97%)p 5.68( 85.03%) 171. (0.00001) RY ( 5) H 10 s( 5.11%)p18.55( 94.89%) 172. (0.00076) RY ( 1) H 11 s( 98.97%)p 0.01( 1.03%) 0.0034 0.9948 -0.0030 0.0689 -0.0712 -0.0214 173. (0.00010) RY ( 2) H 11 s( 79.59%)p 0.26( 20.41%) -0.0056 0.0354 0.8914 -0.3829 0.0143 0.2393 174. (0.00003) RY ( 3) H 11 s( 0.73%)p99.99( 99.27%) 175. (0.00002) RY ( 4) H 11 s( 8.38%)p10.94( 91.62%) 176. (0.00001) RY ( 5) H 11 s( 12.37%)p 7.08( 87.63%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 19. LP ( 2)Br 7 -- -- 90.0 55.4 -- -- -- -- 20. LP ( 3)Br 7 -- -- 179.0 331.0 -- -- -- -- 21. BD ( 1) C 1- C 2 146.6 90.0 145.0 90.9 1.7 31.8 267.8 2.0 25. BD ( 1) C 2- C 3 146.6 270.0 148.2 267.8 2.0 35.0 90.9 1.7 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 ( 2)Br 7 31. BD*( 1) C 1- C 2 0.82 0.78 0.022 19. LP ( 2)Br 7 35. BD*( 1) C 2- C 3 0.82 0.78 0.022 19. LP ( 2)Br 7 37. BD*( 1) C 2- H 8 3.54 0.81 0.048 19. LP ( 2)Br 7 63. RY ( 1) C 2 1.15 1.15 0.033 20. LP ( 3)Br 7 31. BD*( 1) C 1- C 2 2.13 0.77 0.036 20. LP ( 3)Br 7 34. BD*( 1) C 1- H 11 1.02 0.79 0.025 20. LP ( 3)Br 7 35. BD*( 1) C 2- C 3 2.13 0.77 0.036 20. LP ( 3)Br 7 39. BD*( 1) C 3- H 5 1.02 0.79 0.025 20. LP ( 3)Br 7 64. RY ( 2) C 2 0.97 1.01 0.028 21. BD ( 1) C 1- C 2 35. BD*( 1) C 2- C 3 0.58 1.08 0.022 21. BD ( 1) C 1- C 2 38. BD*( 1) C 3- H 4 1.77 1.11 0.040 21. BD ( 1) C 1- C 2 85. RY ( 1) C 3 1.82 1.42 0.045 22. BD ( 1) C 1- H 9 35. BD*( 1) C 2- C 3 3.65 0.99 0.054 23. BD ( 1) C 1- H 10 37. BD*( 1) C 2- H 8 3.54 1.01 0.054 24. BD ( 1) C 1- H 11 36. BD*( 1) C 2-Br 7 7.28 0.65 0.061 25. BD ( 1) C 2- C 3 31. BD*( 1) C 1- C 2 0.58 1.08 0.022 25. BD ( 1) C 2- C 3 32. BD*( 1) C 1- H 9 1.77 1.11 0.040 25. BD ( 1) C 2- C 3 41. RY ( 1) C 1 1.82 1.42 0.045 26. BD ( 1) C 2-Br 7 34. BD*( 1) C 1- H 11 3.09 1.02 0.050 26. BD ( 1) C 2-Br 7 39. BD*( 1) C 3- H 5 3.09 1.02 0.050 26. BD ( 1) C 2-Br 7 42. RY ( 2) C 1 1.32 1.46 0.039 26. BD ( 1) C 2-Br 7 86. RY ( 2) C 3 1.32 1.46 0.039 27. BD ( 1) C 2- H 8 33. BD*( 1) C 1- H 10 3.02 1.03 0.050 27. BD ( 1) C 2- H 8 40. BD*( 1) C 3- H 6 3.02 1.03 0.050 27. BD ( 1) C 2- H 8 41. RY ( 1) C 1 0.53 1.35 0.024 27. BD ( 1) C 2- H 8 42. RY ( 2) C 1 0.86 1.46 0.032 27. BD ( 1) C 2- H 8 70. RY ( 8) C 2 0.71 3.93 0.047 27. BD ( 1) C 2- H 8 85. RY ( 1) C 3 0.53 1.35 0.024 27. BD ( 1) C 2- H 8 86. RY ( 2) C 3 0.86 1.46 0.032 27. BD ( 1) C 2- H 8 122. RY ( 1)Br 7 0.50 1.26 0.022 28. BD ( 1) C 3- H 4 31. BD*( 1) C 1- C 2 3.65 0.99 0.054 29. BD ( 1) C 3- H 5 36. BD*( 1) C 2-Br 7 7.28 0.65 0.061 30. BD ( 1) C 3- H 6 37. BD*( 1) C 2- H 8 3.54 1.01 0.054 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C3H7Br) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.54170 2. CR ( 1) C 2 1.99999 -10.60518 3. CR ( 1) C 3 1.99999 -10.54170 4. CR ( 1)Br 7 2.00000 -481.10334 5. CR ( 2)Br 7 2.00000 -65.70995 6. CR ( 3)Br 7 2.00000 -10.78045 7. CR ( 4)Br 7 2.00000 -57.09575 8. CR ( 5)Br 7 2.00000 -6.84394 9. CR ( 6)Br 7 2.00000 -57.09499 10. CR ( 7)Br 7 2.00000 -6.84089 11. CR ( 8)Br 7 2.00000 -57.09419 12. CR ( 9)Br 7 2.00000 -6.83766 13. CR (10)Br 7 1.99996 -2.84763 14. CR (11)Br 7 1.99998 -2.84451 15. CR (12)Br 7 1.99998 -2.84183 16. CR (13)Br 7 1.99997 -2.84735 17. CR (14)Br 7 1.99998 -2.84190 18. LP ( 1)Br 7 1.99728 -0.73605 19. LP ( 2)Br 7 1.97969 -0.33755 37(v),63(v),31(v),35(v) 20. LP ( 3)Br 7 1.97913 -0.33382 31(v),35(v),34(r),39(r) 64(v) 21. BD ( 1) C 1- C 2 1.99108 -0.64164 85(v),38(v),35(g) 22. BD ( 1) C 1- H 9 1.98864 -0.54707 35(v) 23. BD ( 1) C 1- H 10 1.98884 -0.54662 37(v) 24. BD ( 1) C 1- H 11 1.97620 -0.54737 36(v) 25. BD ( 1) C 2- C 3 1.99108 -0.64164 41(v),32(v),31(g) 26. BD ( 1) C 2-Br 7 1.98058 -0.56279 34(v),39(v),42(v),86(v) 27. BD ( 1) C 2- H 8 1.97963 -0.56786 33(v),40(v),42(v),86(v) 70(g),41(v),85(v),122(v) 28. BD ( 1) C 3- H 4 1.98864 -0.54707 31(v) 29. BD ( 1) C 3- H 5 1.97620 -0.54737 36(v) 30. BD ( 1) C 3- H 6 1.98884 -0.54662 37(v) ------ non-Lewis ---------------------------------- 31. BD*( 1) C 1- C 2 0.01619 0.43820 32. BD*( 1) C 1- H 9 0.00591 0.46792 33. BD*( 1) C 1- H 10 0.00864 0.46043 34. BD*( 1) C 1- H 11 0.01056 0.45342 35. BD*( 1) C 2- C 3 0.01619 0.43820 36. BD*( 1) C 2-Br 7 0.04660 0.10282 37. BD*( 1) C 2- H 8 0.02752 0.46745 38. BD*( 1) C 3- H 4 0.00591 0.46792 39. BD*( 1) C 3- H 5 0.01056 0.45342 40. BD*( 1) C 3- H 6 0.00864 0.46043 41. RY ( 1) C 1 0.00310 0.78001 42. RY ( 2) C 1 0.00245 0.89473 43. RY ( 3) C 1 0.00029 2.99699 44. RY ( 4) C 1 0.00021 1.53259 45. RY ( 5) C 1 0.00017 1.25450 46. RY ( 6) C 1 0.00008 1.88342 47. RY ( 7) C 1 0.00007 1.69045 48. RY ( 8) C 1 0.00002 2.27248 49. RY ( 9) C 1 0.00001 1.79463 50. RY (10) C 1 0.00000 2.33430 51. RY (11) C 1 0.00000 1.96339 52. RY (12) C 1 0.00000 7.96564 53. RY (13) C 1 0.00000 3.41421 54. RY (14) C 1 0.00000 5.60444 55. RY (15) C 1 0.00000 6.90050 56. RY (16) C 1 0.00000 3.76481 57. RY (17) C 1 0.00000 3.02122 58. RY (18) C 1 0.00000 1.32289 59. RY (19) C 1 0.00000 3.34087 60. RY (20) C 1 0.00000 3.56562 61. RY (21) C 1 0.00000 1.62045 62. RY (22) C 1 0.00000 3.25612 63. RY ( 1) C 2 0.00413 0.81302 64. RY ( 2) C 2 0.00408 0.67520 65. RY ( 3) C 2 0.00213 1.07522 66. RY ( 4) C 2 0.00135 1.52334 67. RY ( 5) C 2 0.00050 1.30427 68. RY ( 6) C 2 0.00042 1.46195 69. RY ( 7) C 2 0.00033 1.42700 70. RY ( 8) C 2 0.00033 3.35975 71. RY ( 9) C 2 0.00012 3.29035 72. RY (10) C 2 0.00002 1.28126 73. RY (11) C 2 0.00000 1.51232 74. RY (12) C 2 0.00000 3.72515 75. RY (13) C 2 0.00000 2.38936 76. RY (14) C 2 0.00000 6.67068 77. RY (15) C 2 0.00000 2.85878 78. RY (16) C 2 0.00000 2.06045 79. RY (17) C 2 0.00000 3.21678 80. RY (18) C 2 0.00000 1.42361 81. RY (19) C 2 0.00000 3.45277 82. RY (20) C 2 0.00000 7.19248 83. RY (21) C 2 0.00000 1.99894 84. RY (22) C 2 0.00000 5.91337 85. RY ( 1) C 3 0.00310 0.78001 86. RY ( 2) C 3 0.00245 0.89473 87. RY ( 3) C 3 0.00029 2.99699 88. RY ( 4) C 3 0.00021 1.53259 89. RY ( 5) C 3 0.00017 1.25450 90. RY ( 6) C 3 0.00008 1.88342 91. RY ( 7) C 3 0.00007 1.69045 92. RY ( 8) C 3 0.00002 2.27248 93. RY ( 9) C 3 0.00001 1.79463 94. RY (10) C 3 0.00000 2.33430 95. RY (11) C 3 0.00000 1.96339 96. RY (12) C 3 0.00000 7.96563 97. RY (13) C 3 0.00000 3.41421 98. RY (14) C 3 0.00000 5.60450 99. RY (15) C 3 0.00000 6.90050 100. RY (16) C 3 0.00000 3.76476 101. RY (17) C 3 0.00000 3.02124 102. RY (18) C 3 0.00000 1.32289 103. RY (19) C 3 0.00000 3.34087 104. RY (20) C 3 0.00000 3.56565 105. RY (21) C 3 0.00000 1.62045 106. RY (22) C 3 0.00000 3.25610 107. RY ( 1) H 4 0.00047 0.62258 108. RY ( 2) H 4 0.00008 2.42175 109. RY ( 3) H 4 0.00004 2.29794 110. RY ( 4) H 4 0.00002 1.97412 111. RY ( 5) H 4 0.00001 1.94031 112. RY ( 1) H 5 0.00076 0.62610 113. RY ( 2) H 5 0.00010 2.39117 114. RY ( 3) H 5 0.00003 2.22088 115. RY ( 4) H 5 0.00002 2.02137 116. RY ( 5) H 5 0.00001 1.94543 117. RY ( 1) H 6 0.00102 0.65412 118. RY ( 2) H 6 0.00010 2.37524 119. RY ( 3) H 6 0.00004 2.28297 120. RY ( 4) H 6 0.00002 1.99978 121. RY ( 5) H 6 0.00001 1.94406 122. RY ( 1)Br 7 0.00144 0.68961 123. RY ( 2)Br 7 0.00112 0.68814 124. RY ( 3)Br 7 0.00061 0.77829 125. RY ( 4)Br 7 0.00016 0.50256 126. RY ( 5)Br 7 0.00009 0.64270 127. RY ( 6)Br 7 0.00006 1.19870 128. RY ( 7)Br 7 0.00003 1.42705 129. RY ( 8)Br 7 0.00002 1.93022 130. RY ( 9)Br 7 0.00001 1.69128 131. RY (10)Br 7 0.00001 0.35405 132. RY (11)Br 7 0.00001 0.81165 133. RY (12)Br 7 0.00000 1.62639 134. RY (13)Br 7 0.00000 4.07573 135. RY (14)Br 7 0.00000 249.11877 136. RY (15)Br 7 0.00000 31.67040 137. RY (16)Br 7 0.00000 5.50037 138. RY (17)Br 7 0.00000 5.80043 139. RY (18)Br 7 0.00000 287.35720 140. RY (19)Br 7 0.00000 973.26836 141. RY (20)Br 7 0.00000 3.16762 142. RY (21)Br 7 0.00000 6.82500 143. RY (22)Br 7 0.00000 261.25096 144. RY (23)Br 7 0.00000 90.24594 145. RY (24)Br 7 0.00000 3.57757 146. RY (25)Br 7 0.00000 4.94996 147. RY (26)Br 7 0.00000 7.39649 148. RY (27)Br 7 0.00000 8.44184 149. RY (28)Br 7 0.00000 6.01324 150. RY (29)Br 7 0.00000 24.85015 151. RY (30)Br 7 0.00000 9.82083 152. RY (31)Br 7 0.00000 11.61277 153. RY (32)Br 7 0.00000 7.44946 154. RY (33)Br 7 0.00000 2.83670 155. RY (34)Br 7 0.00000 3.78915 156. RY (35)Br 7 0.00000 6.06154 157. RY ( 1) H 8 0.00208 0.49194 158. RY ( 2) H 8 0.00008 1.94623 159. RY ( 3) H 8 0.00007 2.72812 160. RY ( 4) H 8 0.00006 1.86323 161. RY ( 5) H 8 0.00002 2.16761 162. RY ( 1) H 9 0.00047 0.62258 163. RY ( 2) H 9 0.00008 2.42175 164. RY ( 3) H 9 0.00004 2.29794 165. RY ( 4) H 9 0.00002 1.97412 166. RY ( 5) H 9 0.00001 1.94031 167. RY ( 1) H 10 0.00102 0.65412 168. RY ( 2) H 10 0.00010 2.37524 169. RY ( 3) H 10 0.00004 2.28297 170. RY ( 4) H 10 0.00002 1.99978 171. RY ( 5) H 10 0.00001 1.94406 172. RY ( 1) H 11 0.00076 0.62610 173. RY ( 2) H 11 0.00010 2.39117 174. RY ( 3) H 11 0.00003 2.22088 175. RY ( 4) H 11 0.00002 2.02137 176. RY ( 5) H 11 0.00001 1.94543 ------------------------------- Total Lewis 59.80567 ( 99.6761%) Valence non-Lewis 0.15672 ( 0.2612%) Rydberg non-Lewis 0.03761 ( 0.0627%) ------------------------------- Total unit 1 60.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 7 3 END BOND S 1 2 S 1 9 S 1 10 S 1 11 S 2 3 S 2 7 S 2 8 S 3 4 S 3 5 S 3 6 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2389472 words of 99894735 available 6 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 6 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.19433, f(w)=0.84760 converged after 31 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.19433 0.00650 0.84760 0.89031 0.89031 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 ---- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 1 1 1 2. C 1 0 1 0 0 0 1 1 0 0 0 3. C 0 1 0 1 1 1 0 0 0 0 0 4. H 0 0 1 0 0 0 0 0 0 0 0 5. H 0 0 1 0 0 0 0 0 0 0 0 6. H 0 0 1 0 0 0 0 0 0 0 0 7. Br 0 1 0 0 0 0 3 0 0 0 0 8. H 0 1 0 0 0 0 0 0 0 0 0 9. H 1 0 0 0 0 0 0 0 0 0 0 10. H 1 0 0 0 0 0 0 0 0 0 0 11. H 1 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 91.46 2 1.18 C 1- C 2, ( C 1- H 11), ( C 2-Br 7), Br 7 3 1.18 C 2- C 3, ( C 2-Br 7), ( C 3- H 5), Br 7 4 0.83 C 2-Br 7, ( C 2- H 8), (Br 7), H 8 5 0.51 C 1- C 2, ( C 1- H 9), ( C 2- C 3), C 3 6 0.51 ( C 1- C 2), C 2- C 3, ( C 3- H 4), C 1 7 0.48 C 1- C 2, ( C 1- H 10), ( C 2- H 8), H 10 8 0.48 C 2- C 3, ( C 2- H 8), ( C 3- H 6), H 6 9 0.45 C 1- C 2, ( C 1- H 11), ( C 2-Br 7), H 11 10 0.45 C 2- C 3, ( C 2-Br 7), ( C 3- H 5), H 5 11 0.37 ( C 1- C 2), C 2- C 3, ( C 3- H 4), H 4 12 0.37 C 1- C 2, ( C 1- H 9), ( C 2- C 3), H 9 13 0.37 C 1- C 2, ( C 1- H 10), ( C 2- H 8), H 8 14 0.37 C 2- C 3, ( C 2- H 8), ( C 3- H 6), H 8 15 0.36 ( C 1- C 2), C 2-Br 7, C 1, (Br 7) 16 0.36 ( C 2- C 3), C 2-Br 7, C 3, (Br 7) 17-20 0.26 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0094 1.0212 0.0000 0.0000 0.0000 0.0000 0.0007 0.0000 0.9912 c --- 0.9555 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7739 i --- 0.0657 0.0000 0.0000 0.0000 0.0000 0.0007 0.0000 0.2173 2. C t 1.0212 0.0000 1.0212 0.0000 0.0000 0.0000 0.9829 0.9747 0.0000 c 0.9555 --- 0.9555 0.0000 0.0000 0.0000 0.8963 0.7597 0.0000 i 0.0657 --- 0.0657 0.0000 0.0000 0.0000 0.0866 0.2150 0.0000 3. C t 0.0000 1.0212 0.0094 0.9912 0.9824 0.9915 0.0007 0.0000 0.0000 c 0.0000 0.9555 --- 0.7739 0.7791 0.7795 0.0000 0.0000 0.0000 i 0.0000 0.0657 --- 0.2173 0.2033 0.2120 0.0007 0.0000 0.0000 4. H t 0.0000 0.0000 0.9912 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7739 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2173 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.9824 0.0000 0.0052 0.0000 0.0007 0.0000 0.0000 c 0.0000 0.0000 0.7791 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2033 0.0000 --- 0.0000 0.0007 0.0000 0.0000 6. H t 0.0000 0.0000 0.9915 0.0000 0.0000 0.0048 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7795 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2120 0.0000 0.0000 --- 0.0000 0.0000 0.0000 7. Br t 0.0007 0.9829 0.0007 0.0000 0.0007 0.0000 3.0054 0.0000 0.0000 c 0.0000 0.8963 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0007 0.0866 0.0007 0.0000 0.0007 0.0000 --- 0.0000 0.0000 8. H t 0.0000 0.9747 0.0000 0.0000 0.0000 0.0000 0.0000 0.0157 0.0000 c 0.0000 0.7597 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.2150 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 9. H t 0.9912 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0037 c 0.7739 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.2173 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.9915 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7795 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.9824 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 c 0.7791 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 Atom 10 11 ---- ------ ------ 1. C t 0.9915 0.9824 c 0.7795 0.7791 i 0.2120 0.2033 2. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 3. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 4. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 5. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 6. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 7. Br t 0.0000 0.0007 c 0.0000 0.0000 i 0.0000 0.0007 8. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 9. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 10. H t 0.0048 0.0000 c --- 0.0000 i --- 0.0000 11. H t 0.0000 0.0052 c 0.0000 --- i 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9869 3.2880 0.6989 2. C 4.0000 3.5670 0.4330 3. C 3.9869 3.2880 0.6989 4. H 0.9912 0.7739 0.2173 5. H 0.9830 0.7791 0.2039 6. H 0.9915 0.7795 0.2120 7. Br 0.9855 0.8963 0.0893 8. H 0.9747 0.7597 0.2150 9. H 0.9912 0.7739 0.2173 10. H 0.9915 0.7795 0.2120 11. H 0.9830 0.7791 0.2039 $NRTSTR STR ! Wgt = 91.46% LONE 7 3 END BOND S 1 2 S 1 9 S 1 10 S 1 11 S 2 3 S 2 7 S 2 8 S 3 4 S 3 5 S 3 6 END END $END Maximum scratch memory used by NBO was 2733745 words Maximum scratch memory used by G09NBO was 172897 words Read Unf file /scratch/webmo-13362/124627/Gau-20774.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title 8. 2-bromopropane NAtoms= 11 NBasis= 176 NBsUse= 176 ICharg= 0 Multip= 1 NE= 60 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 11 LenBuf= 4000 N= 11 0 0 0 0 Recovered energy= -2692.67946329 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-15\SP\RM062X\6-311+G(2d,p)\C3H7Br1\ZDANOVSKAIA\26-M ay-2017\0\\#N M062X/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom= Connectivity\\8. 2-bromopropane\\0,1\C\C,1,1.514041101\C,2,1.514041101 ,1,113.2158161\H,3,1.088746814,2,111.5517392,1,179.6310877,0\H,3,1.093 463141,2,109.0085522,1,-60.35933601,0\H,3,1.090806529,2,110.4334189,1, 58.66987284,0\Br,2,1.978971465,1,108.9711081,3,121.433028,0\H,2,1.0877 1091,1,110.984663,3,-125.582132,0\H,1,1.088746814,2,111.5517392,3,-179 .6310877,0\H,1,1.090806529,2,110.4334189,3,-58.66987284,0\H,1,1.093463 141,2,109.0085522,3,60.35933601,0\\Version=EM64L-G09RevD.01\State=1-A' \HF=-2692.6794633\RMSD=7.905e-09\Dipole=0.5070687,-0.7377058,-0.334249 8\Quadrupole=-0.3120058,0.5918372,-0.2798314,-0.4121251,0.0375056,0.27 16648\PG=CS [SG(C1H1Br1),X(C2H6)]\\@ LIFE IS SO UNCERTAIN - EAT DESSERT FIRST. Job cpu time: 0 days 0 hours 1 minutes 38.7 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 26 10:26:06 2017.