Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395483/Gau-242521.inp" -scrdir="/scratch/webmo-1704971/395483/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 242522. 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 4-Aug-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; -------------------- C3H5Br allyl bromide -------------------- 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 2 B5 3 A4 4 D3 0 Br 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.48122 B2 1.3288 B3 1.08478 B4 1.08291 B5 1.08572 B6 2.00694 B7 1.08577 B8 1.08669 A1 123.50597 A2 121.62721 A3 121.41927 A4 120.15004 A5 111.04704 A6 112.99897 A7 113.05988 D1 1.55459 D2 -178.34252 D3 -179.28099 D4 -115.73382 D5 2.1803 D6 128.64348 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 1.481222 3 6 0 1.107992 0.000000 2.214752 4 1 0 2.092013 0.025058 1.758873 5 1 0 1.068775 -0.026730 3.296619 6 1 0 -0.972906 -0.013691 1.962935 7 35 0 -0.813259 1.687278 -0.720759 8 1 0 0.998743 -0.038024 -0.424227 9 1 0 -0.624383 -0.780935 -0.425648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481222 0.000000 3 C 2.476443 1.328801 0.000000 4 H 2.733273 2.110506 1.084781 0.000000 5 H 3.465645 2.106814 1.082908 1.847799 0.000000 6 H 2.190856 1.085717 2.096124 3.071949 2.438718 7 Br 2.006935 2.890850 3.892985 4.165592 4.755965 8 H 1.085773 2.151666 2.641513 2.442365 3.721523 9 H 1.086688 2.153106 3.253105 3.577788 4.158231 6 7 8 9 6 H 0.000000 7 Br 3.181352 0.000000 8 H 3.096213 2.519513 0.000000 9 H 2.532876 2.492958 1.785065 0.000000 Stoichiometry C3H5Br Framework group C1[X(C3H5Br)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.610109 0.865063 -0.011703 2 6 0 -1.712315 0.002212 0.472702 3 6 0 -2.746764 -0.357933 -0.279577 4 1 0 -2.828906 -0.053042 -1.317384 5 1 0 -3.547922 -0.968861 0.117416 6 1 0 -1.648595 -0.326269 1.505572 7 35 0 1.131554 -0.131988 -0.028711 8 1 0 -0.753951 1.203541 -1.033292 9 1 0 -0.409909 1.708156 0.644044 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1036148 1.9317896 1.8735263 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 **** There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 266 primitive gaussians, 174 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 215.9881115660 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+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= 164 RedAO= T EigKep= 8.62D-05 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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. Keep R1 ints in memory in canonical form, NReq=107559634. 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(RB3LYP) = -2691.48848991 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0013 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.80586 -62.46024 -56.28006 -56.27614 -56.27607 Alpha occ. eigenvalues -- -10.23719 -10.19650 -10.18552 -8.67885 -6.50993 Alpha occ. eigenvalues -- -6.49738 -6.49714 -2.62011 -2.61662 -2.61643 Alpha occ. eigenvalues -- -2.60646 -2.60646 -0.83507 -0.77069 -0.68096 Alpha occ. eigenvalues -- -0.58096 -0.49971 -0.46123 -0.42984 -0.39059 Alpha occ. eigenvalues -- -0.37992 -0.29276 -0.28094 -0.27637 Alpha virt. eigenvalues -- -0.04947 -0.00629 0.01320 0.02279 0.02536 Alpha virt. eigenvalues -- 0.04989 0.05390 0.06238 0.06619 0.06988 Alpha virt. eigenvalues -- 0.07718 0.09311 0.09912 0.10573 0.12274 Alpha virt. eigenvalues -- 0.12928 0.15701 0.16853 0.17502 0.18857 Alpha virt. eigenvalues -- 0.20095 0.21860 0.25023 0.29114 0.31621 Alpha virt. eigenvalues -- 0.33235 0.34309 0.35428 0.37439 0.38693 Alpha virt. eigenvalues -- 0.40110 0.42414 0.43172 0.44040 0.45291 Alpha virt. eigenvalues -- 0.48859 0.50424 0.53477 0.55044 0.57395 Alpha virt. eigenvalues -- 0.59344 0.59475 0.64707 0.66032 0.67093 Alpha virt. eigenvalues -- 0.68440 0.71846 0.72543 0.74423 0.76718 Alpha virt. eigenvalues -- 0.79069 0.79954 0.83342 0.87460 0.94145 Alpha virt. eigenvalues -- 1.02670 1.04870 1.07931 1.14074 1.20448 Alpha virt. eigenvalues -- 1.24386 1.25826 1.29739 1.34903 1.40771 Alpha virt. eigenvalues -- 1.44438 1.62163 1.70235 1.70950 1.78278 Alpha virt. eigenvalues -- 1.81465 1.84797 1.85273 1.87423 1.91886 Alpha virt. eigenvalues -- 1.95755 1.96532 2.01914 2.06777 2.08127 Alpha virt. eigenvalues -- 2.12680 2.15295 2.18452 2.21581 2.28241 Alpha virt. eigenvalues -- 2.30481 2.35127 2.43649 2.50189 2.63318 Alpha virt. eigenvalues -- 2.74149 2.75027 2.76974 2.82469 2.87678 Alpha virt. eigenvalues -- 2.88677 3.00555 3.08926 3.11221 3.14640 Alpha virt. eigenvalues -- 3.20676 3.22431 3.26078 3.35088 3.39186 Alpha virt. eigenvalues -- 3.44898 3.50406 3.54878 3.58362 3.60738 Alpha virt. eigenvalues -- 3.66035 3.77190 3.77992 3.85459 4.11976 Alpha virt. eigenvalues -- 4.22540 4.40846 4.88536 6.21346 6.21916 Alpha virt. eigenvalues -- 6.27013 6.29232 6.33820 6.76015 7.56919 Alpha virt. eigenvalues -- 7.58066 7.71659 23.74276 23.88639 24.11684 Alpha virt. eigenvalues -- 47.98366 289.77803 289.78919 289.960091020.78797 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.80586 -62.46024 -56.28006 -56.27614 -56.27607 1 1 C 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 2 2S -0.00000 -0.00000 0.00001 0.00001 -0.00000 3 2PX 0.00000 0.00002 0.00004 0.00000 -0.00001 4 2PY -0.00000 -0.00002 -0.00002 0.00001 -0.00001 5 2PZ 0.00000 0.00001 -0.00000 -0.00001 -0.00001 6 3S -0.00001 -0.00011 0.00032 -0.00005 0.00000 7 3PX 0.00000 0.00003 -0.00017 0.00001 0.00001 8 3PY 0.00000 0.00004 0.00007 0.00000 0.00004 9 3PZ -0.00000 -0.00005 0.00003 0.00002 0.00006 10 4S 0.00007 0.00097 -0.00222 -0.00009 0.00012 11 4PX 0.00003 0.00042 -0.00072 -0.00002 0.00007 12 4PY 0.00001 0.00007 0.00075 -0.00015 0.00006 13 4PZ -0.00001 -0.00011 -0.00014 0.00010 0.00008 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0.00012 0.00057 -0.00070 -0.00558 -0.00993 161 3S 0.00005 -0.00003 -0.00212 -0.00894 -0.00723 162 4PX -0.00001 0.00001 -0.00000 -0.00001 -0.00002 163 4PY -0.00000 0.00004 -0.00001 -0.00013 -0.00012 164 4PZ 0.00000 0.00002 0.00005 0.00046 -0.00001 156 157 158 159 160 156 4PX 0.00028 157 4PY -0.00000 0.00049 158 4PZ 0.00000 0.00000 0.00152 159 9 H 1S 0.00000 0.00002 0.00002 0.08322 160 2S 0.00004 0.00019 0.00008 0.08332 0.16916 161 3S 0.00001 0.00009 -0.00023 0.01274 0.04166 162 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 4PY 0.00000 -0.00000 0.00000 0.00000 0.00000 164 4PZ 0.00000 0.00000 0.00006 0.00000 0.00000 161 162 163 164 161 3S 0.02715 162 4PX 0.00000 0.00031 163 4PY 0.00000 0.00000 0.00111 164 4PZ 0.00000 0.00000 -0.00000 0.00071 Gross orbital populations: 1 1 1 C 1S 1.10346 2 2S 0.88526 3 2PX 0.17456 4 2PY 0.21041 5 2PZ 0.23935 6 3S 0.76935 7 3PX 0.43934 8 3PY 0.48947 9 3PZ 0.51781 10 4S 0.48018 11 4PX 0.25102 12 4PY 0.29635 13 4PZ 0.29125 14 5S 0.07839 15 5PX 0.00369 16 5PY -0.01252 17 5PZ 0.01154 18 6D 0 0.00287 19 6D+1 0.00149 20 6D-1 0.00341 21 6D+2 0.00223 22 6D-2 0.00301 23 7D 0 0.01338 24 7D+1 0.01893 25 7D-1 0.01037 26 7D+2 0.03119 27 7D-2 0.02422 28 2 C 1S 1.10328 29 2S 0.88537 30 2PX 0.22399 31 2PY 0.19163 32 2PZ 0.23377 33 3S 0.77699 34 3PX 0.49714 35 3PY 0.45203 36 3PZ 0.49841 37 4S 0.39801 38 4PX 0.18039 39 4PY 0.27656 40 4PZ 0.21532 41 5S -0.16345 42 5PX 0.00964 43 5PY 0.01740 44 5PZ -0.00650 45 6D 0 0.00389 46 6D+1 0.00408 47 6D-1 0.00225 48 6D+2 0.00223 49 6D-2 0.00306 50 7D 0 0.01884 51 7D+1 0.00942 52 7D-1 0.01126 53 7D+2 0.01614 54 7D-2 0.01873 55 3 C 1S 1.10328 56 2S 0.88531 57 2PX 0.23053 58 2PY 0.19044 59 2PZ 0.23183 60 3S 0.77614 61 3PX 0.49084 62 3PY 0.43267 63 3PZ 0.48860 64 4S 0.45181 65 4PX 0.24529 66 4PY 0.33109 67 4PZ 0.23945 68 5S 0.07699 69 5PX 0.02366 70 5PY 0.02728 71 5PZ 0.00913 72 6D 0 0.00323 73 6D+1 0.00349 74 6D-1 0.00180 75 6D+2 0.00170 76 6D-2 0.00246 77 7D 0 0.01168 78 7D+1 0.00191 79 7D-1 0.00320 80 7D+2 0.00552 81 7D-2 0.00696 82 4 H 1S 0.27901 83 2S 0.51556 84 3S 0.08620 85 4PX 0.00427 86 4PY 0.00624 87 4PZ 0.01635 88 5 H 1S 0.27923 89 2S 0.51488 90 3S 0.07776 91 4PX 0.01174 92 4PY 0.00981 93 4PZ 0.00540 94 6 H 1S 0.28003 95 2S 0.51936 96 3S 0.07899 97 4PX 0.00408 98 4PY 0.00650 99 4PZ 0.01648 100 7 Br 1S 0.74784 101 2S 1.21095 102 3S 1.18973 103 4S 0.79303 104 5S 1.01290 105 6S 1.01138 106 7S 1.31789 107 8S 0.66176 108 9S 0.01583 109 9PX 0.02045 110 9PY 0.01838 111 9PZ 0.02361 112 10PX 0.15810 113 10PY 0.15837 114 10PZ 0.15850 115 11PX 1.83208 116 11PY 1.83196 117 11PZ 1.83190 118 12PX 1.59693 119 12PY 1.60742 120 12PZ 1.61240 121 13PX 0.36916 122 13PY 0.35953 123 13PZ 0.35508 124 14PX 0.26399 125 14PY 0.31082 126 14PZ 0.33228 127 15PX 0.79639 128 15PY 0.97031 129 15PZ 1.05478 130 16PX 0.31606 131 16PY 0.50669 132 16PZ 0.60140 133 17D 0 1.55089 134 17D+1 1.55013 135 17D-1 1.55099 136 17D+2 1.54979 137 17D-2 1.54995 138 18D 0 0.39858 139 18D+1 0.39934 140 18D-1 0.39818 141 18D+2 0.40006 142 18D-2 0.39997 143 19D 0 0.04682 144 19D+1 0.04619 145 19D-1 0.04633 146 19D+2 0.04660 147 19D-2 0.04772 148 20D 0 0.00883 149 20D+1 0.01115 150 20D-1 0.00803 151 20D+2 0.01313 152 20D-2 0.01520 153 8 H 1S 0.28072 154 2S 0.49816 155 3S 0.05694 156 4PX 0.00439 157 4PY 0.00638 158 4PZ 0.01567 159 9 H 1S 0.27964 160 2S 0.49202 161 3S 0.04682 162 4PX 0.00451 163 4PY 0.01213 164 4PZ 0.00874 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.986215 0.297931 0.004040 -0.004301 0.014168 -0.036125 2 C 0.297931 4.862149 0.572203 -0.049141 -0.030207 0.390314 3 C 0.004040 0.572203 4.905243 0.411535 0.395625 -0.029882 4 H -0.004301 -0.049141 0.411535 0.573707 -0.037912 0.007067 5 H 0.014168 -0.030207 0.395625 -0.037912 0.567743 -0.008850 6 H -0.036125 0.390314 -0.029882 0.007067 -0.008850 0.578419 7 Br 0.222240 -0.042726 0.006277 0.001282 -0.001275 0.003005 8 H 0.428428 -0.085698 0.018255 0.005244 -0.000040 0.006545 9 H 0.427418 -0.034949 -0.007015 0.000156 -0.000432 -0.005056 7 8 9 1 C 0.222240 0.428428 0.427418 2 C -0.042726 -0.085698 -0.034949 3 C 0.006277 0.018255 -0.007015 4 H 0.001282 0.005244 0.000156 5 H -0.001275 -0.000040 -0.000432 6 H 0.003005 0.006545 -0.005056 7 Br 34.985034 -0.031868 -0.056148 8 H -0.031868 0.558629 -0.037231 9 H -0.056148 -0.037231 0.557110 Mulliken charges: 1 1 C -0.340014 2 C 0.120125 3 C -0.276280 4 H 0.092364 5 H 0.101179 6 H 0.094562 7 Br -0.085820 8 H 0.137736 9 H 0.156147 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.046131 2 C 0.214687 3 C -0.082737 7 Br -0.085820 Electronic spatial extent (au): = 627.4919 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9943 Y= 0.8725 Z= 0.0469 Tot= 2.1773 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7974 YY= -37.5827 ZZ= -36.7753 XY= 0.3552 XZ= 0.5147 YZ= -0.6139 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2544 YY= -0.5309 ZZ= 0.2765 XY= 0.3552 XZ= 0.5147 YZ= -0.6139 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 32.3285 YYY= -0.4237 ZZZ= -1.0474 XYY= 12.8630 XXY= -10.3365 XXZ= -2.5580 XZZ= 8.0762 YZZ= -0.1061 YYZ= 0.6182 XYZ= 1.9327 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -610.4906 YYYY= -97.0316 ZZZZ= -74.7184 XXXY= 15.6299 XXXZ= 5.1962 YYYX= -6.0228 YYYZ= 0.9113 ZZZX= 0.5261 ZZZY= -2.2903 XXYY= -123.4931 XXZZ= -115.8457 YYZZ= -28.4880 XXYZ= -4.6636 YYXZ= -1.1924 ZZXY= -1.5972 N-N= 2.159881115660D+02 E-N=-6.857318309484D+03 KE= 2.688124602874D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.805856 595.073808 2 O -62.460240 116.676183 3 O -56.280055 116.513046 4 O -56.276137 116.520444 5 O -56.276065 116.520576 6 O -10.237193 15.959194 7 O -10.196496 15.953558 8 O -10.185521 15.953480 9 O -8.678847 28.029317 10 O -6.509926 25.955333 11 O -6.497378 25.987346 12 O -6.497139 25.987957 13 O -2.620109 21.476548 14 O -2.616617 21.493112 15 O -2.616428 21.493371 16 O -2.606463 21.519584 17 O -2.606458 21.520113 18 O -0.835072 1.889145 19 O -0.770687 2.696993 20 O -0.680963 2.249255 21 O -0.580959 1.289075 22 O -0.499707 1.068718 23 O -0.461230 1.227234 24 O -0.429840 1.332467 25 O -0.390592 1.864102 26 O -0.379916 1.257627 27 O -0.292758 1.838931 28 O -0.280938 2.592463 29 O -0.276367 2.123324 30 V -0.049467 1.816424 31 V -0.006294 0.651733 32 V 0.013199 0.673081 33 V 0.022787 0.329158 34 V 0.025360 0.369899 35 V 0.049886 0.617387 36 V 0.053896 0.341493 37 V 0.062378 0.336813 38 V 0.066190 0.330201 39 V 0.069879 0.399399 40 V 0.077180 0.400407 41 V 0.093107 0.362209 42 V 0.099122 0.335093 43 V 0.105730 0.408609 44 V 0.122737 0.442228 45 V 0.129275 0.480729 46 V 0.157013 0.482148 47 V 0.168530 0.696786 48 V 0.175024 0.647001 49 V 0.188566 0.696529 50 V 0.200946 0.800894 51 V 0.218599 1.156103 52 V 0.250226 0.843929 53 V 0.291141 1.125271 54 V 0.316211 1.087092 55 V 0.332353 1.461566 56 V 0.343087 1.306060 57 V 0.354275 1.492895 58 V 0.374385 1.647718 59 V 0.386928 1.648258 60 V 0.401104 1.401681 61 V 0.424143 1.411158 62 V 0.431720 1.800058 63 V 0.440397 1.866807 64 V 0.452905 1.431119 65 V 0.488589 1.740781 66 V 0.504240 1.367900 67 V 0.534773 1.450532 68 V 0.550440 1.629717 69 V 0.573949 1.550525 70 V 0.593438 1.632140 71 V 0.594755 1.607411 72 V 0.647074 2.001975 73 V 0.660320 1.768817 74 V 0.670925 1.791078 75 V 0.684401 2.025958 76 V 0.718456 1.647442 77 V 0.725434 1.932929 78 V 0.744230 1.676307 79 V 0.767179 1.626102 80 V 0.790690 1.544254 81 V 0.799544 2.515854 82 V 0.833418 1.729934 83 V 0.874595 1.869035 84 V 0.941452 2.295194 85 V 1.026702 1.711312 86 V 1.048696 1.788507 87 V 1.079308 1.811418 88 V 1.140735 1.865637 89 V 1.204476 2.421548 90 V 1.243856 2.037952 91 V 1.258261 2.226417 92 V 1.297390 2.498898 93 V 1.349030 2.454722 94 V 1.407713 2.677169 95 V 1.444378 2.691452 96 V 1.621626 2.518486 97 V 1.702346 2.519239 98 V 1.709504 2.410289 99 V 1.782778 3.148044 100 V 1.814652 3.946388 101 V 1.847967 6.362364 102 V 1.852732 6.226256 103 V 1.874234 4.380917 104 V 1.918856 5.916480 105 V 1.957546 6.097030 106 V 1.965323 5.702317 107 V 2.019143 6.516328 108 V 2.067773 3.317786 109 V 2.081269 4.944964 110 V 2.126800 3.909335 111 V 2.152952 5.643437 112 V 2.184518 3.868138 113 V 2.215806 4.313681 114 V 2.282407 4.011871 115 V 2.304806 4.126410 116 V 2.351269 3.765693 117 V 2.436492 3.738856 118 V 2.501888 4.247092 119 V 2.633176 3.893383 120 V 2.741488 5.855979 121 V 2.750266 4.486129 122 V 2.769738 4.393288 123 V 2.824688 4.372893 124 V 2.876779 5.194177 125 V 2.886768 5.881623 126 V 3.005550 6.305366 127 V 3.089258 5.420155 128 V 3.112208 4.873172 129 V 3.146400 5.852299 130 V 3.206758 5.665212 131 V 3.224311 5.368691 132 V 3.260778 5.340450 133 V 3.350875 5.081696 134 V 3.391863 6.279893 135 V 3.448983 5.851350 136 V 3.504056 5.303792 137 V 3.548781 5.946034 138 V 3.583618 5.987288 139 V 3.607383 5.849974 140 V 3.660353 5.493750 141 V 3.771899 5.949889 142 V 3.779919 5.629495 143 V 3.854591 5.849809 144 V 4.119762 6.230450 145 V 4.225398 6.463337 146 V 4.408464 6.842872 147 V 4.885357 7.483163 148 V 6.213455 20.525812 149 V 6.219163 20.533207 150 V 6.270133 20.536743 151 V 6.292322 20.547423 152 V 6.338205 21.627026 153 V 6.760145 29.438297 154 V 7.569193 30.994747 155 V 7.580660 31.001050 156 V 7.716594 31.185174 157 V 23.742757 60.289762 158 V 23.886390 60.340281 159 V 24.116835 60.422417 160 V 47.983657 178.456249 161 V 289.778033 757.818448 162 V 289.789193 757.827550 163 V 289.960095 757.972201 164 V 1020.787969 2598.556718 Total kinetic energy from orbitals= 2.688124602874D+03 ******************************Gaussian NBO Version 3.1****************************** 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 ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C3H5Br allyl bromide Storage needed: 81668 in NPA, 108210 in NBO (********** available) GSVD: LWork= 9606 too small for GESVD, short by 24155 words or 24155 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99908 -10.10970 2 C 1 S Val( 2S) 1.11545 -0.33381 3 C 1 S Ryd( 3S) 0.00230 0.50370 4 C 1 S Ryd( 4S) 0.00109 0.83341 5 C 1 S Ryd( 5S) 0.00000 23.44516 6 C 1 px Val( 2p) 0.96866 -0.16998 7 C 1 px Ryd( 4p) 0.00328 0.56779 8 C 1 px Ryd( 3p) 0.00108 0.55029 9 C 1 px Ryd( 5p) 0.00010 2.77428 10 C 1 py Val( 2p) 1.09825 -0.14666 11 C 1 py Ryd( 3p) 0.00134 0.50573 12 C 1 py Ryd( 4p) 0.00039 0.56184 13 C 1 py Ryd( 5p) 0.00007 2.79124 14 C 1 pz Val( 2p) 1.21480 -0.12912 15 C 1 pz Ryd( 3p) 0.00376 0.56137 16 C 1 pz Ryd( 4p) 0.00031 0.61434 17 C 1 pz Ryd( 5p) 0.00010 2.94899 18 C 1 dxy Ryd( 3d) 0.00291 1.29002 19 C 1 dxy Ryd( 4d) 0.00011 3.46792 20 C 1 dxz Ryd( 3d) 0.00166 1.09742 21 C 1 dxz Ryd( 4d) 0.00010 3.21144 22 C 1 dyz Ryd( 3d) 0.00199 1.24221 23 C 1 dyz Ryd( 4d) 0.00015 3.41517 24 C 1 dx2y2 Ryd( 3d) 0.00168 1.09265 25 C 1 dx2y2 Ryd( 4d) 0.00012 3.26853 26 C 1 dz2 Ryd( 3d) 0.00215 1.20555 27 C 1 dz2 Ryd( 4d) 0.00018 3.38771 28 C 2 S Cor( 1S) 1.99914 -10.05085 29 C 2 S Val( 2S) 0.97234 -0.21168 30 C 2 S Ryd( 3S) 0.00315 0.66954 31 C 2 S Ryd( 4S) 0.00032 0.86695 32 C 2 S Ryd( 5S) 0.00001 22.56510 33 C 2 px Val( 2p) 1.04276 -0.09714 34 C 2 px Ryd( 3p) 0.00559 0.59949 35 C 2 px Ryd( 4p) 0.00039 0.63188 36 C 2 px Ryd( 5p) 0.00021 2.97593 37 C 2 py Val( 2p) 1.02224 -0.11113 38 C 2 py Ryd( 3p) 0.00285 0.54778 39 C 2 py Ryd( 4p) 0.00034 0.61953 40 C 2 py Ryd( 5p) 0.00005 2.63090 41 C 2 pz Val( 2p) 1.15497 -0.08053 42 C 2 pz Ryd( 4p) 0.00399 0.73800 43 C 2 pz Ryd( 3p) 0.00042 0.48999 44 C 2 pz Ryd( 5p) 0.00010 3.16472 45 C 2 dxy Ryd( 3d) 0.00099 2.01374 46 C 2 dxy Ryd( 4d) 0.00020 2.83232 47 C 2 dxz Ryd( 3d) 0.00091 2.14660 48 C 2 dxz Ryd( 4d) 0.00028 2.90574 49 C 2 dyz Ryd( 3d) 0.00067 1.85316 50 C 2 dyz Ryd( 4d) 0.00011 2.68145 51 C 2 dx2y2 Ryd( 3d) 0.00052 1.93801 52 C 2 dx2y2 Ryd( 4d) 0.00005 2.74590 53 C 2 dz2 Ryd( 3d) 0.00066 1.98079 54 C 2 dz2 Ryd( 4d) 0.00056 2.83399 55 C 3 S Cor( 1S) 1.99915 -10.04076 56 C 3 S Val( 2S) 1.04369 -0.23021 57 C 3 S Ryd( 4S) 0.00289 0.59012 58 C 3 S Ryd( 3S) 0.00016 0.53636 59 C 3 S Ryd( 5S) 0.00000 22.84020 60 C 3 px Val( 2p) 1.10463 -0.09196 61 C 3 px Ryd( 4p) 0.00349 0.56206 62 C 3 px Ryd( 3p) 0.00021 0.32034 63 C 3 px Ryd( 5p) 0.00010 3.24614 64 C 3 py Val( 2p) 1.03945 -0.11143 65 C 3 py Ryd( 4p) 0.00272 0.56154 66 C 3 py Ryd( 3p) 0.00011 0.31855 67 C 3 py Ryd( 5p) 0.00003 2.87323 68 C 3 pz Val( 2p) 1.13800 -0.07210 69 C 3 pz Ryd( 4p) 0.00287 0.70730 70 C 3 pz Ryd( 3p) 0.00014 0.28698 71 C 3 pz Ryd( 5p) 0.00012 3.23396 72 C 3 dxy Ryd( 3d) 0.00095 1.89227 73 C 3 dxy Ryd( 4d) 0.00016 2.76173 74 C 3 dxz Ryd( 3d) 0.00134 2.05082 75 C 3 dxz Ryd( 4d) 0.00006 2.83216 76 C 3 dyz Ryd( 3d) 0.00082 1.73991 77 C 3 dyz Ryd( 4d) 0.00005 2.67262 78 C 3 dx2y2 Ryd( 3d) 0.00066 1.73795 79 C 3 dx2y2 Ryd( 4d) 0.00004 2.64582 80 C 3 dz2 Ryd( 3d) 0.00069 1.90068 81 C 3 dz2 Ryd( 4d) 0.00029 2.73199 82 H 4 S Val( 1S) 0.81223 0.01972 83 H 4 S Ryd( 2S) 0.00146 0.67080 84 H 4 S Ryd( 3S) 0.00010 2.05701 85 H 4 px Ryd( 2p) 0.00012 2.16742 86 H 4 py Ryd( 2p) 0.00020 1.99774 87 H 4 pz Ryd( 2p) 0.00035 2.73287 88 H 5 S Val( 1S) 0.80247 0.02685 89 H 5 S Ryd( 2S) 0.00072 0.67675 90 H 5 S Ryd( 3S) 0.00012 2.04178 91 H 5 px Ryd( 2p) 0.00023 2.48536 92 H 5 py Ryd( 2p) 0.00027 2.12587 93 H 5 pz Ryd( 2p) 0.00017 2.30871 94 H 6 S Val( 1S) 0.79532 0.03511 95 H 6 S Ryd( 2S) 0.00092 0.90230 96 H 6 S Ryd( 3S) 0.00011 1.92165 97 H 6 px Ryd( 2p) 0.00011 2.25651 98 H 6 py Ryd( 2p) 0.00021 2.08612 99 H 6 pz Ryd( 2p) 0.00037 2.75142 100 Br 7 S Cor( 1S) 2.00000 -481.60707 101 Br 7 S Cor( 2S) 2.00000 -60.61712 102 Br 7 S Cor( 3S) 1.99987 -11.40747 103 Br 7 S Val( 4S) 1.90305 -0.99047 104 Br 7 S Ryd( 6S) 0.00183 0.95134 105 Br 7 S Ryd( 5S) 0.00059 0.28858 106 Br 7 S Ryd( 7S) 0.00000 14.43231 107 Br 7 S Ryd( 8S) 0.00000 93.64014 108 Br 7 S Ryd( 9S) 0.00000 967.03334 109 Br 7 px Cor( 2p) 2.00000 -56.06368 110 Br 7 px Cor( 3p) 1.99994 -6.71470 111 Br 7 px Val( 4p) 1.36342 -0.25522 112 Br 7 px Ryd( 6p) 0.00243 0.41562 113 Br 7 px Ryd( 5p) 0.00022 0.26429 114 Br 7 px Ryd( 7p) 0.00001 3.85605 115 Br 7 px Ryd( 8p) 0.00000 10.96493 116 Br 7 px Ryd( 9p) 0.00000 284.64046 117 Br 7 py Cor( 2p) 2.00000 -56.06174 118 Br 7 py Cor( 3p) 1.99997 -6.70941 119 Br 7 py Val( 4p) 1.77729 -0.27697 120 Br 7 py Ryd( 6p) 0.00138 0.39865 121 Br 7 py Ryd( 5p) 0.00022 0.25922 122 Br 7 py Ryd( 7p) 0.00001 3.61180 123 Br 7 py Ryd( 8p) 0.00000 11.03610 124 Br 7 py Ryd( 9p) 0.00000 284.63692 125 Br 7 pz Cor( 2p) 2.00000 -56.06082 126 Br 7 pz Cor( 3p) 1.99999 -6.70694 127 Br 7 pz Val( 4p) 1.98204 -0.28992 128 Br 7 pz Ryd( 6p) 0.00086 0.39066 129 Br 7 pz Ryd( 5p) 0.00010 0.27839 130 Br 7 pz Ryd( 7p) 0.00000 3.48957 131 Br 7 pz Ryd( 8p) 0.00000 11.07492 132 Br 7 pz Ryd( 9p) 0.00000 284.63604 133 Br 7 dxy Cor( 3d) 1.99985 -2.61630 134 Br 7 dxy Ryd( 4d) 0.00183 0.98510 135 Br 7 dxy Ryd( 5d) 0.00003 2.02495 136 Br 7 dxy Ryd( 6d) 0.00000 6.04152 137 Br 7 dxz Cor( 3d) 1.99996 -2.61398 138 Br 7 dxz Ryd( 4d) 0.00058 0.77882 139 Br 7 dxz Ryd( 5d) 0.00001 1.94846 140 Br 7 dxz Ryd( 6d) 0.00000 6.02021 141 Br 7 dyz Cor( 3d) 1.99998 -2.60888 142 Br 7 dyz Ryd( 4d) 0.00037 0.71718 143 Br 7 dyz Ryd( 5d) 0.00002 1.82544 144 Br 7 dyz Ryd( 6d) 0.00000 6.02287 145 Br 7 dx2y2 Cor( 3d) 1.99993 -2.61638 146 Br 7 dx2y2 Ryd( 4d) 0.00123 0.87835 147 Br 7 dx2y2 Ryd( 5d) 0.00001 2.02625 148 Br 7 dx2y2 Ryd( 6d) 0.00000 6.03252 149 Br 7 dz2 Cor( 3d) 1.99993 -2.60973 150 Br 7 dz2 Ryd( 4d) 0.00078 0.78688 151 Br 7 dz2 Ryd( 5d) 0.00003 1.86307 152 Br 7 dz2 Ryd( 6d) 0.00000 6.03817 153 H 8 S Val( 1S) 0.78505 0.01553 154 H 8 S Ryd( 2S) 0.00172 0.62100 155 H 8 S Ryd( 3S) 0.00014 2.16380 156 H 8 px Ryd( 2p) 0.00017 2.02359 157 H 8 py Ryd( 2p) 0.00012 2.06043 158 H 8 pz Ryd( 2p) 0.00031 2.68973 159 H 9 S Val( 1S) 0.77932 0.01488 160 H 9 S Ryd( 2S) 0.00150 0.54611 161 H 9 S Ryd( 3S) 0.00014 2.22948 162 H 9 px Ryd( 2p) 0.00016 1.97840 163 H 9 py Ryd( 2p) 0.00021 2.48308 164 H 9 pz Ryd( 2p) 0.00017 2.26566 WARNING: 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 -0.42110 1.99908 4.39715 0.02487 6.42110 C 2 -0.21382 1.99914 4.19230 0.02238 6.21382 C 3 -0.34283 1.99915 4.32577 0.01790 6.34283 H 4 0.18554 0.00000 0.81223 0.00223 0.81446 H 5 0.19602 0.00000 0.80247 0.00151 0.80398 H 6 0.20296 0.00000 0.79532 0.00173 0.79704 Br 7 -0.03776 27.99942 7.02579 0.01256 35.03776 H 8 0.21249 0.00000 0.78505 0.00246 0.78751 H 9 0.21850 0.00000 0.77932 0.00218 0.78150 ======================================================================= * Total * 0.00000 33.99679 23.91540 0.08780 58.00000 Natural Population -------------------------------------------------------- Core 33.99679 ( 99.9906% of 34) Valence 23.91540 ( 99.6475% of 24) Natural Minimal Basis 57.91220 ( 99.8486% of 58) Natural Rydberg Basis 0.08780 ( 0.1514% of 58) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.28)3p( 0.01)3d( 0.01) C 2 [core]2S( 0.97)2p( 3.22)3p( 0.01) C 3 [core]2S( 1.04)2p( 3.28)4p( 0.01) H 4 1S( 0.81) H 5 1S( 0.80) H 6 1S( 0.80) Br 7 [core]4S( 1.90)4p( 5.12) H 8 1S( 0.79) H 9 1S( 0.78) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 57.76561 0.23439 17 9 0 3 0 0 0.08 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 33.99679 ( 99.991% of 34) Valence Lewis 23.76882 ( 99.037% of 24) ================== ============================ Total Lewis 57.76561 ( 99.596% of 58) ----------------------------------------------------- Valence non-Lewis 0.18620 ( 0.321% of 58) Rydberg non-Lewis 0.04819 ( 0.083% of 58) ================== ============================ Total non-Lewis 0.23439 ( 0.404% of 58) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98828) BD ( 1) C 1 - C 2 ( 50.97%) 0.7139* C 1 s( 33.68%)p 1.96( 66.17%)d 0.00( 0.15%) 0.0002 0.5799 -0.0189 0.0145 0.0003 -0.5817 0.0161 0.0056 -0.0031 -0.4998 0.0030 0.0033 -0.0035 0.2703 -0.0129 -0.0004 0.0002 0.0266 0.0053 -0.0152 -0.0024 -0.0164 -0.0001 0.0018 0.0026 -0.0146 -0.0000 ( 49.03%) 0.7002* C 2 s( 32.67%)p 2.06( 67.24%)d 0.00( 0.09%) 0.0000 0.5715 -0.0100 0.0015 0.0001 0.6191 -0.0227 -0.0088 -0.0049 0.4670 -0.0129 -0.0065 -0.0029 -0.2646 -0.0102 0.0066 0.0004 0.0229 -0.0012 -0.0102 -0.0038 -0.0140 0.0028 0.0053 0.0003 -0.0029 -0.0056 2. (1.97604) BD ( 1) C 1 -Br 7 ( 46.77%) 0.6839* C 1 s( 15.64%)p 5.37( 84.02%)d 0.02( 0.34%) 0.0000 0.3940 -0.0218 -0.0263 -0.0004 0.7876 0.0032 -0.0290 -0.0022 -0.4671 -0.0225 0.0104 0.0004 -0.0111 0.0113 0.0013 0.0012 -0.0419 0.0059 -0.0008 0.0011 -0.0052 0.0024 0.0197 -0.0030 -0.0333 0.0063 ( 53.23%) 0.7296*Br 7 s( 10.43%)p 8.56( 89.30%)d 0.03( 0.27%) 0.0000 0.0000 0.0002 0.3204 -0.0402 0.0019 -0.0000 -0.0000 -0.0000 -0.0000 -0.0002 -0.8163 0.0415 0.0052 -0.0004 -0.0003 0.0000 0.0000 0.0001 0.4733 -0.0259 -0.0032 0.0008 0.0002 -0.0000 0.0000 0.0000 0.0087 0.0008 0.0002 -0.0001 0.0000 -0.0000 -0.0001 -0.0394 -0.0001 -0.0009 0.0000 -0.0017 0.0006 0.0001 0.0000 0.0001 0.0004 0.0000 -0.0000 0.0234 0.0003 0.0003 -0.0000 -0.0252 -0.0011 -0.0006 3. (1.98703) BD ( 1) C 1 - H 8 ( 60.97%) 0.7809* C 1 s( 25.73%)p 2.88( 74.16%)d 0.00( 0.11%) 0.0001 -0.5070 -0.0164 -0.0002 -0.0001 0.1043 0.0094 -0.0004 0.0020 -0.2692 0.0098 -0.0054 0.0019 0.8111 0.0042 0.0129 0.0005 0.0019 0.0014 -0.0090 -0.0027 0.0112 0.0060 -0.0037 0.0034 -0.0270 -0.0080 ( 39.03%) 0.6247* H 8 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0041 -0.0000 -0.0011 0.0040 -0.0173 4. (1.97997) BD ( 1) C 1 - H 9 ( 61.19%) 0.7822* C 1 s( 25.11%)p 2.98( 74.76%)d 0.01( 0.13%) -0.0001 0.5008 0.0164 0.0044 -0.0002 0.1581 -0.0001 0.0029 -0.0011 0.6747 -0.0066 0.0109 -0.0008 0.5167 0.0104 0.0085 0.0021 0.0070 0.0017 0.0066 0.0013 0.0309 0.0055 -0.0127 -0.0059 0.0058 -0.0002 ( 38.81%) 0.6230* H 9 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0039 -0.0001 -0.0052 -0.0119 -0.0110 5. (1.98941) BD ( 1) C 2 - C 3 ( 51.05%) 0.7145* C 2 s( 38.42%)p 1.60( 61.47%)d 0.00( 0.11%) 0.0000 0.6193 -0.0260 0.0019 -0.0000 -0.5210 0.0373 0.0048 -0.0011 -0.3365 0.0173 -0.0017 -0.0007 -0.4777 -0.0035 0.0069 -0.0024 0.0157 -0.0029 0.0239 0.0029 0.0064 0.0049 0.0139 -0.0008 0.0054 -0.0029 ( 48.95%) 0.6996* C 3 s( 39.82%)p 1.51( 60.01%)d 0.00( 0.17%) 0.0002 0.6301 -0.0346 0.0030 0.0002 0.6663 -0.0228 -0.0076 0.0016 0.0781 -0.0111 -0.0045 -0.0007 0.3854 -0.0269 -0.0054 0.0023 0.0172 -0.0024 0.0292 0.0014 0.0039 0.0036 0.0217 0.0001 0.0023 -0.0039 6. (1.94658) BD ( 2) C 2 - C 3 ( 50.29%) 0.7092* C 2 s( 0.94%)p99.99( 99.01%)d 0.05( 0.05%) -0.0003 0.0969 -0.0025 0.0011 0.0000 -0.5831 -0.0158 -0.0082 -0.0030 0.7763 0.0294 0.0080 0.0033 0.2146 0.0107 0.0039 0.0011 -0.0104 -0.0009 0.0075 -0.0005 -0.0119 -0.0018 0.0109 0.0035 -0.0074 -0.0002 ( 49.71%) 0.7050* C 3 s( 0.96%)p99.99( 98.98%)d 0.06( 0.06%) 0.0001 0.0979 -0.0020 0.0016 0.0002 -0.3927 -0.0193 -0.0051 -0.0014 0.8449 0.0266 0.0054 0.0034 0.3473 0.0048 0.0013 0.0015 0.0139 0.0017 0.0035 -0.0003 0.0135 0.0020 -0.0129 -0.0006 0.0051 0.0015 7. (1.97366) BD ( 1) C 2 - H 6 ( 60.32%) 0.7767* C 2 s( 28.04%)p 2.56( 71.89%)d 0.00( 0.07%) -0.0003 0.5285 0.0328 -0.0031 -0.0002 0.0488 0.0066 -0.0002 -0.0010 -0.2524 -0.0007 -0.0006 -0.0005 0.8077 0.0170 0.0008 -0.0005 -0.0039 -0.0002 -0.0035 0.0039 -0.0135 -0.0014 -0.0049 0.0002 0.0206 0.0053 ( 39.68%) 0.6299* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0021 0.0005 0.0004 0.0078 -0.0188 8. (1.98401) BD ( 1) C 3 - H 4 ( 59.37%) 0.7705* C 3 s( 29.64%)p 2.37( 70.27%)d 0.00( 0.09%) 0.0002 -0.5441 -0.0194 0.0030 -0.0002 0.0758 -0.0207 0.0042 -0.0008 -0.2315 -0.0112 0.0027 0.0002 0.8017 -0.0059 -0.0013 -0.0026 -0.0041 0.0053 0.0016 -0.0014 0.0171 -0.0003 0.0013 0.0023 -0.0220 -0.0050 ( 40.63%) 0.6374* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0025 -0.0002 0.0009 0.0069 -0.0189 9. (1.98357) BD ( 1) C 3 - H 5 ( 59.75%) 0.7730* C 3 s( 29.61%)p 2.37( 70.30%)d 0.00( 0.09%) 0.0003 -0.5440 -0.0118 -0.0001 0.0004 0.6265 -0.0044 0.0026 -0.0022 0.4742 0.0020 0.0007 -0.0013 -0.2922 -0.0136 0.0024 -0.0002 -0.0187 -0.0021 0.0165 0.0017 0.0139 -0.0007 -0.0035 -0.0006 0.0032 0.0044 ( 40.25%) 0.6344* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0006 -0.0002 -0.0129 -0.0109 0.0094 10. (1.99908) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0001 -0.0000 0.0000 0.0000 0.0002 -0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 11. (1.99914) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0002 -0.0000 -0.0000 -0.0000 0.0002 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99916) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0003 0.0000 0.0000 0.0000 -0.0002 -0.0000 -0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 13. (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 14. (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 15. (1.99987) CR ( 3)Br 7 s(100.00%)p 0.00( 0.00%) -0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0002 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 16. (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 17. (1.99994) 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 -0.0003 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 18. (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 19. (1.99997) 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 0.0001 -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 20. (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 21. (1.99999) 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 22. (1.99985) 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 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -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 23. 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(1.99993) 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 -0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -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 26. (1.99993) 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 27. (1.99811) LP ( 1)Br 7 s( 87.19%)p 0.15( 12.81%)d 0.00( 0.00%) -0.0000 -0.0000 -0.0001 0.9337 0.0071 0.0001 0.0001 0.0000 0.0000 0.0000 0.0001 0.1915 -0.0100 -0.0022 -0.0009 -0.0001 0.0000 0.0000 -0.0000 -0.3005 0.0032 0.0012 0.0004 0.0000 -0.0000 -0.0000 -0.0000 0.0314 0.0005 0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0021 0.0007 0.0003 0.0000 -0.0004 -0.0001 0.0000 -0.0000 0.0001 -0.0001 -0.0000 -0.0000 0.0001 -0.0003 -0.0002 0.0000 0.0013 0.0003 0.0002 28. (1.98558) LP ( 2)Br 7 s( 0.38%)p99.99( 99.61%)d 0.01( 0.01%) -0.0000 0.0000 -0.0000 0.0619 0.0013 0.0003 -0.0002 -0.0000 -0.0000 -0.0000 0.0000 0.3079 0.0029 0.0014 -0.0004 -0.0001 0.0000 0.0000 -0.0000 0.4743 0.0072 0.0007 0.0003 0.0000 0.0000 -0.0000 -0.0001 0.8223 0.0119 0.0020 0.0004 0.0001 -0.0000 0.0000 -0.0015 -0.0002 0.0000 0.0001 -0.0056 -0.0003 0.0002 -0.0001 0.0023 0.0009 -0.0001 0.0001 -0.0034 -0.0006 0.0001 0.0000 0.0012 -0.0006 -0.0001 29. (1.97655) LP ( 3)Br 7 s( 2.14%)p45.82( 97.86%)d 0.00( 0.01%) -0.0000 -0.0000 -0.0001 0.1461 0.0011 0.0006 -0.0004 -0.0000 -0.0000 0.0000 0.0001 0.4438 0.0032 0.0011 -0.0011 -0.0003 0.0000 0.0000 -0.0001 0.6774 0.0095 0.0008 0.0000 -0.0001 0.0000 -0.0000 0.0000 -0.5679 -0.0078 -0.0016 -0.0001 0.0000 -0.0000 0.0001 -0.0015 -0.0014 0.0001 -0.0001 0.0042 0.0004 -0.0002 0.0000 -0.0027 0.0001 0.0001 0.0001 -0.0064 -0.0005 0.0003 0.0000 -0.0013 0.0010 0.0001 30. (0.00544) RY*( 1) C 1 s( 9.91%)p 8.43( 83.47%)d 0.67( 6.63%) -0.0000 0.0026 0.2843 -0.1345 0.0113 -0.0036 -0.6362 -0.0825 0.0225 -0.0144 -0.1973 -0.0454 0.0289 0.0159 -0.6134 0.0037 -0.0635 -0.1223 -0.0053 -0.0726 -0.0321 0.0658 -0.0792 -0.1630 -0.0141 0.0378 0.0787 31. (0.00310) RY*( 2) C 1 s( 2.81%)p22.79( 64.04%)d11.80( 33.16%) -0.0000 0.0001 0.1234 -0.1134 -0.0002 -0.0326 -0.4154 -0.0859 0.0464 -0.0145 -0.1843 0.0776 0.0475 0.0114 0.6429 -0.0207 -0.0292 -0.2330 0.0168 0.3883 -0.0179 -0.1778 0.0559 -0.2981 0.0253 -0.0167 0.0364 32. (0.00165) RY*( 3) C 1 s( 6.32%)p 3.13( 19.82%)d11.68( 73.86%) -0.0000 0.0073 0.2484 0.0376 0.0070 0.0346 -0.0757 0.2160 -0.0679 -0.0177 0.3090 -0.1121 0.0013 0.0111 -0.1255 -0.0549 -0.1131 0.4508 -0.0854 0.6065 -0.1490 -0.2367 -0.1050 0.2039 -0.1310 0.0532 0.0970 33. (0.00151) RY*( 4) C 1 s( 5.27%)p 4.63( 24.39%)d13.36( 70.34%) -0.0000 0.0096 0.2122 0.0864 0.0089 0.0391 0.0270 0.3513 -0.0861 -0.0382 0.2772 0.0433 0.1194 -0.0157 0.0690 0.0090 0.1064 0.2768 0.0618 -0.1705 0.1429 0.2277 0.0189 -0.7016 -0.0529 0.1417 -0.0792 34. (0.00076) RY*( 5) C 1 s( 48.30%)p 1.03( 49.85%)d 0.04( 1.86%) -0.0000 -0.0088 0.6617 -0.2099 -0.0303 -0.0080 0.5082 -0.1332 0.0268 -0.0160 -0.4300 0.1293 0.1125 0.0064 -0.0123 -0.0573 -0.0606 0.0494 -0.0966 0.0222 -0.0234 -0.0103 -0.0458 -0.0260 0.0248 0.0473 -0.0026 35. (0.00048) RY*( 6) C 1 s( 8.81%)p 4.16( 36.63%)d 6.20( 54.56%) -0.0000 0.0004 0.2316 0.1794 -0.0473 0.0167 -0.3375 0.1556 0.2352 -0.0079 -0.1071 -0.0089 0.1192 0.0022 0.3443 -0.1459 -0.0834 0.3541 -0.0592 -0.5028 0.0587 -0.0149 -0.0377 0.3926 -0.0616 0.0123 0.0266 36. (0.00026) RY*( 7) C 1 s( 13.22%)p 2.08( 27.47%)d 4.49( 59.31%) -0.0000 0.0025 0.1665 0.3222 -0.0258 -0.0137 -0.0306 -0.3142 0.1701 -0.0206 0.0682 -0.1743 0.0656 -0.0159 0.0842 0.0918 0.3007 -0.0155 -0.0663 0.2392 -0.0757 0.6729 -0.0821 0.0892 -0.1299 -0.1987 0.0410 37. (0.00008) RY*( 8) C 1 s( 18.77%)p 2.62( 49.26%)d 1.70( 31.98%) 38. (0.00003) RY*( 9) C 1 s( 4.29%)p13.37( 57.37%)d 8.93( 38.33%) 39. (0.00004) RY*(10) C 1 s( 15.94%)p 2.32( 36.92%)d 2.96( 47.14%) 40. (0.00000) RY*(11) C 1 s( 1.82%)p52.19( 95.18%)d 1.64( 3.00%) 41. (0.00000) RY*(12) C 1 s( 0.13%)p99.99( 83.74%)d99.99( 16.14%) 42. (0.00001) RY*(13) C 1 s( 46.39%)p 0.86( 39.88%)d 0.30( 13.73%) 43. (0.00000) RY*(14) C 1 s( 0.71%)p17.02( 12.00%)d99.99( 87.29%) 44. (0.00000) RY*(15) C 1 s( 97.51%)p 0.02( 1.73%)d 0.01( 0.76%) 45. (0.00000) RY*(16) C 1 s( 0.75%)p 5.73( 4.28%)d99.99( 94.97%) 46. (0.00000) RY*(17) C 1 s( 5.83%)p15.74( 91.67%)d 0.43( 2.50%) 47. (0.00000) RY*(18) C 1 s( 0.38%)p 5.54( 2.11%)d99.99( 97.51%) 48. (0.00000) RY*(19) C 1 s( 8.90%)p 9.58( 85.29%)d 0.65( 5.81%) 49. (0.00000) RY*(20) C 1 s( 0.57%)p10.77( 6.09%)d99.99( 93.35%) 50. (0.00000) RY*(21) C 1 s( 2.57%)p 6.80( 17.45%)d31.17( 79.99%) 51. (0.00000) RY*(22) C 1 s( 0.67%)p18.30( 12.26%)d99.99( 87.07%) 52. (0.00521) RY*( 1) C 2 s( 4.41%)p19.03( 83.99%)d 2.63( 11.59%) -0.0000 0.0011 0.1942 0.0802 0.0022 0.0043 0.4277 0.0948 0.0316 0.0220 -0.2859 0.0873 -0.0216 -0.0235 0.7174 -0.2034 -0.0011 -0.0377 -0.0834 -0.0866 0.0808 -0.0335 -0.0776 -0.0813 -0.0721 -0.0238 0.2720 53. (0.00375) RY*( 2) C 2 s( 3.61%)p24.75( 89.34%)d 1.95( 7.05%) 0.0000 -0.0102 -0.1334 0.1339 0.0161 0.0190 0.8322 0.0998 -0.0872 0.0297 0.0952 0.0966 -0.0489 0.0223 -0.3822 0.0749 -0.0951 0.0169 0.1462 -0.0799 0.0811 0.0105 0.0598 -0.0800 -0.0098 -0.0040 -0.1604 54. (0.00265) RY*( 3) C 2 s( 29.42%)p 2.14( 62.99%)d 0.26( 7.58%) -0.0000 0.0128 0.5250 0.1353 0.0117 -0.0352 -0.1097 0.0975 0.1900 0.0095 -0.6251 0.1145 0.0447 -0.0155 -0.4027 0.0291 0.0437 0.0122 0.1086 -0.0948 0.1581 0.0678 -0.0051 -0.1539 -0.0395 -0.0085 0.0014 55. (0.00061) RY*( 4) C 2 s( 24.05%)p 2.29( 54.99%)d 0.87( 20.96%) -0.0000 0.0009 0.4851 0.0688 -0.0226 -0.0003 0.1604 -0.4403 0.1293 -0.0007 0.2777 -0.2943 0.0069 -0.0192 -0.0788 -0.3494 0.1452 0.0055 0.1040 -0.0420 -0.3956 -0.1016 -0.1508 -0.0374 0.0342 -0.0068 -0.0690 56. (0.00039) RY*( 5) C 2 s( 19.50%)p 1.95( 37.97%)d 2.18( 42.52%) 0.0000 0.0112 0.1595 0.4058 -0.0694 0.0147 -0.1017 0.0384 -0.2900 -0.0100 0.3201 0.3071 -0.0873 -0.0046 -0.0650 -0.0126 0.2732 -0.2125 0.0966 -0.0502 0.1802 0.2830 -0.2195 0.2203 -0.0889 -0.2875 0.2615 57. (0.00033) RY*( 6) C 2 s( 16.06%)p 2.24( 35.94%)d 2.99( 48.00%) -0.0000 -0.0037 0.3339 -0.2189 0.0344 0.0023 -0.0570 0.3218 -0.0898 0.0075 0.4184 0.2337 -0.0476 -0.0147 -0.0209 -0.1085 -0.0068 0.3932 -0.2727 -0.0790 0.1305 0.1088 -0.0106 -0.3758 0.0287 0.2712 -0.0168 58. (0.00016) RY*( 7) C 2 s( 47.90%)p 0.28( 13.17%)d 0.81( 38.93%) 0.0000 -0.0061 -0.3485 0.5976 -0.0205 -0.0148 -0.1330 0.0893 0.0945 -0.0077 -0.1083 0.0965 -0.0647 0.0203 -0.0119 -0.2452 0.1045 0.5098 -0.0455 -0.1463 -0.2379 -0.1616 -0.0863 -0.0898 -0.0584 0.0150 -0.0638 59. (0.00006) RY*( 8) C 2 s( 5.10%)p 5.10( 26.01%)d13.50( 68.88%) 60. (0.00007) RY*( 9) C 2 s( 8.43%)p 3.99( 33.65%)d 6.87( 57.92%) 61. (0.00000) RY*(10) C 2 s( 5.07%)p 5.81( 29.44%)d12.93( 65.49%) 62. (0.00000) RY*(11) C 2 s( 0.64%)p99.99( 92.81%)d10.23( 6.55%) 63. (0.00000) RY*(12) C 2 s( 16.64%)p 4.45( 74.00%)d 0.56( 9.35%) 64. (0.00000) RY*(13) C 2 s( 91.90%)p 0.01( 0.74%)d 0.08( 7.36%) 65. (0.00000) RY*(14) C 2 s( 2.16%)p 9.77( 21.07%)d35.61( 76.78%) 66. (0.00000) RY*(15) C 2 s( 2.20%)p37.15( 81.67%)d 7.34( 16.14%) 67. (0.00000) RY*(16) C 2 s( 0.92%)p96.41( 88.31%)d11.76( 10.77%) 68. (0.00000) RY*(17) C 2 s( 1.06%)p16.95( 17.99%)d76.27( 80.95%) 69. (0.00000) RY*(18) C 2 s( 4.83%)p 0.82( 3.95%)d18.91( 91.23%) 70. (0.00000) RY*(19) C 2 s( 6.44%)p 2.52( 16.21%)d12.02( 77.36%) 71. (0.00000) RY*(20) C 2 s( 1.75%)p 2.39( 4.19%)d53.64( 94.06%) 72. (0.00000) RY*(21) C 2 s( 3.16%)p 0.50( 1.57%)d30.13( 95.27%) 73. (0.00000) RY*(22) C 2 s( 4.69%)p 6.48( 30.38%)d13.84( 64.93%) 74. (0.00554) RY*( 1) C 3 s( 8.18%)p10.50( 85.85%)d 0.73( 5.97%) -0.0000 -0.0003 0.2853 -0.0155 0.0117 0.0098 0.5884 -0.0133 -0.0130 -0.0052 0.5208 -0.0269 0.0076 0.0246 -0.4794 0.0928 -0.0281 0.0137 -0.1255 0.0303 0.0475 0.0148 -0.0301 0.0222 -0.0612 -0.0272 0.1857 75. (0.00179) RY*( 2) C 3 s( 43.77%)p 1.15( 50.18%)d 0.14( 6.05%) -0.0000 0.0092 0.6381 0.1742 -0.0120 0.0340 0.2459 0.0628 -0.1966 0.0110 -0.1363 0.0598 -0.0572 0.0248 0.5685 -0.1041 -0.1932 0.0432 -0.0339 0.0846 -0.1316 0.0956 -0.1143 0.0120 -0.0451 -0.0633 0.0680 76. (0.00038) RY*( 3) C 3 s( 5.49%)p14.56( 80.00%)d 2.64( 14.51%) 0.0000 0.0004 0.0286 0.2320 0.0175 -0.0269 0.2961 0.2714 0.0893 0.0163 -0.6602 -0.0191 -0.0898 0.0013 -0.3992 0.1582 -0.0306 -0.0720 0.1454 0.2444 -0.0747 0.1041 0.0300 0.0373 -0.0430 0.1598 -0.1138 77. (0.00032) RY*( 4) C 3 s( 15.41%)p 2.82( 43.42%)d 2.67( 41.17%) 0.0000 -0.0014 0.0153 0.3904 0.0384 0.0000 -0.1564 0.3649 0.0911 0.0011 -0.0342 0.3339 0.0007 -0.0165 -0.1650 -0.2560 0.2501 0.3772 -0.2173 -0.1784 0.0573 0.0497 -0.0421 -0.0015 0.0119 -0.3785 0.1986 78. (0.00018) RY*( 5) C 3 s( 6.77%)p 8.38( 56.74%)d 5.39( 36.49%) 0.0000 -0.0096 0.1610 0.2028 -0.0240 -0.0231 -0.5624 -0.0920 -0.2062 -0.0197 0.1391 -0.0970 0.0284 -0.0215 -0.2508 0.2055 -0.2530 0.1092 -0.1329 0.4298 -0.1421 0.1561 -0.1566 0.2246 -0.1057 0.0716 0.1215 79. (0.00008) RY*( 6) C 3 s( 1.81%)p 5.11( 9.27%)d49.01( 88.91%) 80. (0.00005) RY*( 7) C 3 s( 2.30%)p26.89( 61.98%)d15.50( 35.72%) 81. (0.00001) RY*( 8) C 3 s( 2.21%)p41.44( 91.71%)d 2.75( 6.08%) 82. (0.00000) RY*( 9) C 3 s( 0.09%)p99.99( 99.09%)d 9.22( 0.82%) 83. (0.00000) RY*(10) C 3 s( 98.27%)p 0.01( 1.24%)d 0.00( 0.48%) 84. (0.00000) RY*(11) C 3 s( 1.27%)p56.82( 71.93%)d21.18( 26.81%) 85. (0.00000) RY*(12) C 3 s( 2.70%)p30.26( 81.63%)d 5.81( 15.68%) 86. (0.00000) RY*(13) C 3 s( 3.11%)p29.54( 91.77%)d 1.65( 5.12%) 87. (0.00000) RY*(14) C 3 s( 3.41%)p 1.28( 4.38%)d27.04( 92.21%) 88. (0.00000) RY*(15) C 3 s( 67.19%)p 0.31( 20.68%)d 0.18( 12.13%) 89. (0.00000) RY*(16) C 3 s( 0.96%)p 1.76( 1.69%)d99.99( 97.35%) 90. (0.00000) RY*(17) C 3 s( 2.59%)p 1.33( 3.44%)d36.26( 93.97%) 91. (0.00000) RY*(18) C 3 s( 1.70%)p 0.93( 1.58%)d56.73( 96.71%) 92. (0.00000) RY*(19) C 3 s( 0.34%)p16.66( 5.74%)d99.99( 93.92%) 93. (0.00000) RY*(20) C 3 s( 0.38%)p14.03( 5.39%)d99.99( 94.23%) 94. (0.00000) RY*(21) C 3 s( 7.63%)p 1.70( 12.98%)d10.41( 79.39%) 95. (0.00000) RY*(22) C 3 s( 24.37%)p 0.81( 19.76%)d 2.29( 55.87%) 96. (0.00149) RY*( 1) H 4 s( 98.15%)p 0.02( 1.85%) -0.0021 0.9907 0.0022 0.1257 0.0523 0.0017 97. (0.00021) RY*( 2) H 4 s( 0.11%)p99.99( 99.89%) -0.0001 -0.0205 0.0262 0.5059 -0.8204 -0.2644 98. (0.00011) RY*( 3) H 4 s( 78.82%)p 0.27( 21.18%) 0.0064 -0.0533 0.8862 0.2909 0.2801 -0.2207 99. (0.00005) RY*( 4) H 4 s( 18.70%)p 4.35( 81.30%) 100. (0.00004) RY*( 5) H 4 s( 4.27%)p22.41( 95.73%) 101. (0.00074) RY*( 1) H 5 s( 96.37%)p 0.04( 3.63%) -0.0023 0.9817 0.0038 0.1516 0.0591 0.0989 102. (0.00025) RY*( 2) H 5 s( 0.22%)p99.99( 99.78%) -0.0001 0.0038 0.0471 0.4869 -0.8209 -0.2946 103. (0.00013) RY*( 3) H 5 s( 78.52%)p 0.27( 21.48%) 0.0051 -0.0442 0.8850 0.0108 -0.1050 0.4513 104. (0.00006) RY*( 4) H 5 s( 21.61%)p 3.63( 78.39%) 105. (0.00002) RY*( 5) H 5 s( 3.31%)p29.21( 96.69%) 106. (0.00093) RY*( 1) H 6 s( 99.22%)p 0.01( 0.78%) -0.0020 0.9961 0.0007 -0.0591 -0.0625 -0.0211 107. (0.00019) RY*( 2) H 6 s( 1.11%)p88.95( 98.89%) -0.0009 0.0281 0.1016 -0.4903 0.8171 0.2843 108. (0.00012) RY*( 3) H 6 s( 91.01%)p 0.10( 8.99%) 0.0054 -0.0063 0.9540 0.0204 -0.1873 0.2332 109. (0.00008) RY*( 4) H 6 s( 0.99%)p99.99( 99.01%) 110. (0.00005) RY*( 5) H 6 s( 7.71%)p11.96( 92.29%) 111. (0.00150) RY*( 1)Br 7 s( 7.25%)p 6.66( 48.27%)d 6.13( 44.48%) -0.0000 0.0000 0.0000 0.0002 0.0559 0.2631 0.0123 0.0003 -0.0001 0.0000 0.0000 -0.0033 -0.3074 -0.1372 0.0071 -0.0041 0.0007 -0.0000 0.0000 0.0048 -0.4988 0.3449 0.0011 -0.0063 0.0000 0.0000 0.0000 0.0002 0.0288 0.0263 0.0022 0.0010 -0.0000 0.0000 -0.3309 -0.0462 0.0161 -0.0000 0.0322 -0.0183 -0.0011 -0.0000 0.0689 -0.0447 -0.0020 -0.0000 -0.5632 0.0188 0.0111 -0.0000 0.0581 -0.0616 0.0025 112. (0.00140) RY*( 2)Br 7 s( 3.71%)p11.01( 40.84%)d14.95( 55.46%) -0.0000 0.0000 -0.0000 -0.0053 -0.1105 0.1575 -0.0067 0.0004 0.0000 0.0000 -0.0000 0.0254 0.2687 0.0202 0.0032 -0.0035 0.0000 -0.0000 0.0000 -0.0144 -0.1076 0.0326 0.0046 0.0003 -0.0000 -0.0000 -0.0000 0.0021 -0.5259 0.2134 -0.0053 -0.0097 0.0004 -0.0000 -0.0672 -0.0731 -0.0004 -0.0000 -0.5273 -0.0447 0.0194 0.0000 0.4343 -0.0665 -0.0136 0.0000 0.0505 0.0225 0.0024 0.0000 -0.2475 0.0816 0.0058 113. (0.00127) RY*( 3)Br 7 s( 34.25%)p 1.14( 39.09%)d 0.78( 26.66%) -0.0000 0.0000 -0.0000 -0.0089 -0.0895 0.5783 -0.0013 0.0004 0.0001 0.0000 -0.0000 0.0395 0.5057 -0.2166 0.0048 -0.0080 0.0002 -0.0000 -0.0000 -0.0232 -0.1429 0.1067 0.0176 0.0025 -0.0002 -0.0000 -0.0000 -0.0004 0.2005 -0.1169 -0.0028 0.0051 -0.0002 -0.0000 -0.1434 -0.1029 0.0003 -0.0000 0.2233 0.0098 -0.0058 0.0000 -0.2057 0.0305 0.0067 0.0000 0.2926 0.0226 -0.0081 0.0000 -0.2336 -0.0367 0.0086 114. (0.00023) RY*( 4)Br 7 s( 17.44%)p 2.72( 47.42%)d 2.02( 35.15%) 0.0000 -0.0000 0.0000 0.0079 0.2248 0.3516 -0.0119 -0.0029 -0.0004 -0.0000 0.0000 -0.0371 -0.2216 -0.5809 -0.0421 -0.0400 -0.0002 0.0000 0.0000 0.0230 0.1734 -0.0881 -0.0300 -0.0027 0.0002 0.0000 0.0000 -0.0001 -0.1268 0.1659 0.0026 0.0048 0.0001 0.0000 0.3307 -0.0614 -0.0079 0.0000 -0.2800 0.0740 0.0080 -0.0000 -0.1755 0.1598 0.0081 -0.0000 0.0414 0.0189 -0.0017 -0.0000 0.2965 -0.0882 -0.0110 115. (0.00004) RY*( 5)Br 7 s( 12.67%)p 3.56( 45.07%)d 3.33( 42.25%) 116. (0.00003) RY*( 6)Br 7 s( 15.51%)p 1.35( 20.99%)d 4.09( 63.50%) 117. (0.00001) RY*( 7)Br 7 s( 29.73%)p 1.85( 55.07%)d 0.51( 15.20%) 118. (0.00001) RY*( 8)Br 7 s( 0.76%)p99.99( 96.49%)d 3.59( 2.74%) 119. (0.00000) RY*( 9)Br 7 s( 0.06%)p99.99( 99.62%)d 5.23( 0.32%) 120. (0.00000) RY*(10)Br 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 121. (0.00001) RY*(11)Br 7 s( 7.03%)p 4.49( 31.56%)d 8.74( 61.41%) 122. (0.00000) RY*(12)Br 7 s( 99.81%)p 0.00( 0.04%)d 0.00( 0.15%) 123. (0.00000) RY*(13)Br 7 s( 0.75%)p99.99( 97.04%)d 2.97( 2.22%) 124. (0.00000) RY*(14)Br 7 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) 125. (0.00000) RY*(15)Br 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 126. (0.00000) RY*(16)Br 7 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.01%) 127. (0.00000) RY*(17)Br 7 s( 1.24%)p77.35( 96.18%)d 2.07( 2.57%) 128. (0.00000) RY*(18)Br 7 s( 0.12%)p99.99( 99.34%)d 4.32( 0.54%) 129. (0.00000) RY*(19)Br 7 s( 0.03%)p99.99( 99.90%)d 2.56( 0.07%) 130. (0.00000) RY*(20)Br 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 131. (0.00000) RY*(21)Br 7 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 132. (0.00000) RY*(22)Br 7 s( 0.68%)p 3.33( 2.28%)d99.99( 97.04%) 133. (0.00000) RY*(23)Br 7 s( 0.01%)p 6.05( 0.09%)d99.99( 99.90%) 134. (0.00000) RY*(24)Br 7 s( 1.27%)p38.55( 49.05%)d39.05( 49.68%) 135. (0.00000) RY*(25)Br 7 s( 0.79%)p 2.13( 1.68%)d99.99( 97.53%) 136. (0.00000) RY*(26)Br 7 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 137. (0.00000) RY*(27)Br 7 s( 58.34%)p 0.52( 30.50%)d 0.19( 11.16%) 138. (0.00000) RY*(28)Br 7 s( 0.07%)p30.69( 2.11%)d99.99( 97.83%) 139. (0.00000) RY*(29)Br 7 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 140. (0.00001) RY*(30)Br 7 s( 5.82%)p 6.00( 34.94%)d10.17( 59.23%) 141. (0.00000) RY*(31)Br 7 s( 0.94%)p 2.90( 2.72%)d99.99( 96.34%) 142. (0.00000) RY*(32)Br 7 s( 0.00%)p 1.00( 0.03%)d99.99( 99.96%) 143. (0.00000) RY*(33)Br 7 s( 1.44%)p36.05( 51.95%)d32.34( 46.61%) 144. (0.00000) RY*(34)Br 7 s( 0.10%)p81.82( 8.16%)d99.99( 91.74%) 145. (0.00000) RY*(35)Br 7 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 146. (0.00178) RY*( 1) H 8 s( 97.02%)p 0.03( 2.98%) -0.0055 0.9850 -0.0019 0.0675 -0.1529 0.0429 147. (0.00021) RY*( 2) H 8 s( 44.70%)p 1.24( 55.30%) 0.0021 0.0463 0.6670 -0.7342 -0.0623 -0.1004 148. (0.00011) RY*( 3) H 8 s( 34.67%)p 1.88( 65.33%) 0.0061 -0.0666 0.5850 0.6122 -0.2904 -0.4407 149. (0.00007) RY*( 4) H 8 s( 9.71%)p 9.29( 90.29%) 150. (0.00005) RY*( 5) H 8 s( 13.92%)p 6.18( 86.08%) 151. (0.00158) RY*( 1) H 9 s( 95.95%)p 0.04( 4.05%) -0.0052 0.9795 -0.0001 0.0983 -0.1748 0.0159 152. (0.00017) RY*( 2) H 9 s( 64.84%)p 0.54( 35.16%) 0.0004 0.0297 0.8047 -0.4783 -0.0722 0.3430 153. (0.00011) RY*( 3) H 9 s( 19.99%)p 4.00( 80.01%) 0.0043 -0.1239 0.4296 0.8580 -0.1979 0.1575 154. (0.00006) RY*( 4) H 9 s( 15.78%)p 5.34( 84.22%) 155. (0.00005) RY*( 5) H 9 s( 3.46%)p27.86( 96.54%) 156. (0.02025) BD*( 1) C 1 - C 2 ( 49.03%) 0.7002* C 1 s( 33.68%)p 1.96( 66.17%)d 0.00( 0.15%) -0.0002 -0.5799 0.0189 -0.0145 -0.0003 0.5817 -0.0161 -0.0056 0.0031 0.4998 -0.0030 -0.0033 0.0035 -0.2703 0.0129 0.0004 -0.0002 -0.0266 -0.0053 0.0152 0.0024 0.0164 0.0001 -0.0018 -0.0026 0.0146 0.0000 ( 50.97%) -0.7139* C 2 s( 32.67%)p 2.06( 67.24%)d 0.00( 0.09%) -0.0000 -0.5715 0.0100 -0.0015 -0.0001 -0.6191 0.0227 0.0088 0.0049 -0.4670 0.0129 0.0065 0.0029 0.2646 0.0102 -0.0066 -0.0004 -0.0229 0.0012 0.0102 0.0038 0.0140 -0.0028 -0.0053 -0.0003 0.0029 0.0056 157. (0.04643) BD*( 1) C 1 -Br 7 ( 53.23%) 0.7296* C 1 s( 15.64%)p 5.37( 84.02%)d 0.02( 0.34%) 0.0000 0.3940 -0.0218 -0.0263 -0.0004 0.7876 0.0032 -0.0290 -0.0022 -0.4671 -0.0225 0.0104 0.0004 -0.0111 0.0113 0.0013 0.0012 -0.0419 0.0059 -0.0008 0.0011 -0.0052 0.0024 0.0197 -0.0030 -0.0333 0.0063 ( 46.77%) -0.6839*Br 7 s( 10.43%)p 8.56( 89.30%)d 0.03( 0.27%) 0.0000 0.0000 0.0002 0.3204 -0.0402 0.0019 -0.0000 -0.0000 -0.0000 -0.0000 -0.0002 -0.8163 0.0415 0.0052 -0.0004 -0.0003 0.0000 0.0000 0.0001 0.4733 -0.0259 -0.0032 0.0008 0.0002 -0.0000 0.0000 0.0000 0.0087 0.0008 0.0002 -0.0001 0.0000 -0.0000 -0.0001 -0.0394 -0.0001 -0.0009 0.0000 -0.0017 0.0006 0.0001 0.0000 0.0001 0.0004 0.0000 -0.0000 0.0234 0.0003 0.0003 -0.0000 -0.0252 -0.0011 -0.0006 158. (0.01612) BD*( 1) C 1 - H 8 ( 39.03%) 0.6247* C 1 s( 25.73%)p 2.88( 74.16%)d 0.00( 0.11%) -0.0001 0.5070 0.0164 0.0002 0.0001 -0.1043 -0.0094 0.0004 -0.0020 0.2692 -0.0098 0.0054 -0.0019 -0.8111 -0.0042 -0.0129 -0.0005 -0.0019 -0.0014 0.0090 0.0027 -0.0112 -0.0060 0.0037 -0.0034 0.0270 0.0080 ( 60.97%) -0.7809* H 8 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0041 0.0000 0.0011 -0.0040 0.0173 159. (0.01806) BD*( 1) C 1 - H 9 ( 38.81%) 0.6230* C 1 s( 25.11%)p 2.98( 74.76%)d 0.01( 0.13%) 0.0001 -0.5008 -0.0164 -0.0044 0.0002 -0.1581 0.0001 -0.0029 0.0011 -0.6747 0.0066 -0.0109 0.0008 -0.5167 -0.0104 -0.0085 -0.0021 -0.0070 -0.0017 -0.0066 -0.0013 -0.0309 -0.0055 0.0127 0.0059 -0.0058 0.0002 ( 61.19%) -0.7822* H 9 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0039 0.0001 0.0052 0.0119 0.0110 160. (0.00974) BD*( 1) C 2 - C 3 ( 48.95%) 0.6996* C 2 s( 38.42%)p 1.60( 61.47%)d 0.00( 0.11%) -0.0000 -0.6193 0.0260 -0.0019 0.0000 0.5210 -0.0373 -0.0048 0.0011 0.3365 -0.0173 0.0017 0.0007 0.4777 0.0035 -0.0069 0.0024 -0.0157 0.0029 -0.0239 -0.0029 -0.0064 -0.0049 -0.0139 0.0008 -0.0054 0.0029 ( 51.05%) -0.7145* C 3 s( 39.82%)p 1.51( 60.01%)d 0.00( 0.17%) -0.0002 -0.6301 0.0346 -0.0030 -0.0002 -0.6663 0.0228 0.0076 -0.0016 -0.0781 0.0111 0.0045 0.0007 -0.3854 0.0269 0.0054 -0.0023 -0.0172 0.0024 -0.0292 -0.0014 -0.0039 -0.0036 -0.0217 -0.0001 -0.0023 0.0039 161. (0.03651) BD*( 2) C 2 - C 3 ( 49.71%) 0.7050* C 2 s( 0.94%)p99.99( 99.01%)d 0.05( 0.05%) 0.0003 -0.0969 0.0025 -0.0011 -0.0000 0.5831 0.0158 0.0082 0.0030 -0.7763 -0.0294 -0.0080 -0.0033 -0.2146 -0.0107 -0.0039 -0.0011 0.0104 0.0009 -0.0075 0.0005 0.0119 0.0018 -0.0109 -0.0035 0.0074 0.0002 ( 50.29%) -0.7092* C 3 s( 0.96%)p99.99( 98.98%)d 0.06( 0.06%) -0.0001 -0.0979 0.0020 -0.0016 -0.0002 0.3927 0.0193 0.0051 0.0014 -0.8449 -0.0266 -0.0054 -0.0034 -0.3473 -0.0048 -0.0013 -0.0015 -0.0139 -0.0017 -0.0035 0.0003 -0.0135 -0.0020 0.0129 0.0006 -0.0051 -0.0015 162. (0.02080) BD*( 1) C 2 - H 6 ( 39.68%) 0.6299* C 2 s( 28.04%)p 2.56( 71.89%)d 0.00( 0.07%) 0.0003 -0.5285 -0.0328 0.0031 0.0002 -0.0488 -0.0066 0.0002 0.0010 0.2524 0.0007 0.0006 0.0005 -0.8077 -0.0170 -0.0008 0.0005 0.0039 0.0002 0.0035 -0.0039 0.0135 0.0014 0.0049 -0.0002 -0.0206 -0.0053 ( 60.32%) -0.7767* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0021 -0.0005 -0.0004 -0.0078 0.0188 163. (0.01081) BD*( 1) C 3 - H 4 ( 40.63%) 0.6374* C 3 s( 29.64%)p 2.37( 70.27%)d 0.00( 0.09%) -0.0002 0.5441 0.0194 -0.0030 0.0002 -0.0758 0.0207 -0.0042 0.0008 0.2315 0.0112 -0.0027 -0.0002 -0.8017 0.0059 0.0013 0.0026 0.0041 -0.0053 -0.0016 0.0014 -0.0171 0.0003 -0.0013 -0.0023 0.0220 0.0050 ( 59.37%) -0.7705* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0025 0.0002 -0.0009 -0.0069 0.0189 164. (0.00749) BD*( 1) C 3 - H 5 ( 40.25%) 0.6344* C 3 s( 29.61%)p 2.37( 70.30%)d 0.00( 0.09%) -0.0003 0.5440 0.0118 0.0001 -0.0004 -0.6265 0.0044 -0.0026 0.0022 -0.4742 -0.0020 -0.0007 0.0013 0.2922 0.0136 -0.0024 0.0002 0.0187 0.0021 -0.0165 -0.0017 -0.0139 0.0007 0.0035 0.0006 -0.0032 -0.0044 ( 59.75%) -0.7730* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0006 0.0002 0.0129 0.0109 -0.0094 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 70.9 218.1 71.1 221.4 3.2 110.1 37.3 1.2 2. BD ( 1) C 1 -Br 7 90.5 330.2 89.8 327.8 2.5 -- -- -- 5. BD ( 1) C 2 - C 3 124.5 199.2 129.5 213.8 12.7 61.0 5.5 12.8 6. BD ( 2) C 2 - C 3 124.5 199.2 77.3 126.8 83.2 70.0 115.4 83.7 28. LP ( 2)Br 7 -- -- 34.5 57.1 -- -- -- -- 29. LP ( 3)Br 7 -- -- 125.1 57.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 74. RY*( 1) C 3 1.34 1.61 0.042 1. BD ( 1) C 1 - C 2 / 75. RY*( 2) C 3 1.50 1.97 0.049 1. BD ( 1) C 1 - C 2 /160. BD*( 1) C 2 - C 3 2.52 1.31 0.051 1. BD ( 1) C 1 - C 2 /164. BD*( 1) C 3 - H 5 2.31 1.11 0.045 2. BD ( 1) C 1 -Br 7 / 54. RY*( 3) C 2 0.51 1.36 0.024 2. BD ( 1) C 1 -Br 7 /160. BD*( 1) C 2 - C 3 0.77 1.18 0.027 2. BD ( 1) C 1 -Br 7 /161. BD*( 2) C 2 - C 3 4.65 0.60 0.047 3. BD ( 1) C 1 - H 8 / 52. RY*( 1) C 2 1.14 1.47 0.037 3. BD ( 1) C 1 - H 8 /157. BD*( 1) C 1 -Br 7 0.98 0.58 0.021 3. BD ( 1) C 1 - H 8 /162. BD*( 1) C 2 - H 6 3.68 0.97 0.053 4. BD ( 1) C 1 - H 9 / 53. RY*( 2) C 2 1.14 1.56 0.038 4. BD ( 1) C 1 - H 9 /157. BD*( 1) C 1 -Br 7 1.00 0.57 0.022 4. BD ( 1) C 1 - H 9 /160. BD*( 1) C 2 - C 3 2.71 1.16 0.050 4. BD ( 1) C 1 - H 9 /161. BD*( 2) C 2 - C 3 2.01 0.58 0.031 5. BD ( 1) C 2 - C 3 / 30. RY*( 1) C 1 0.96 1.33 0.032 5. BD ( 1) C 2 - C 3 /156. BD*( 1) C 1 - C 2 2.24 1.18 0.046 5. BD ( 1) C 2 - C 3 /157. BD*( 1) C 1 -Br 7 0.51 0.79 0.018 5. BD ( 1) C 2 - C 3 /159. BD*( 1) C 1 - H 9 0.80 1.14 0.027 5. BD ( 1) C 2 - C 3 /162. BD*( 1) C 2 - H 6 1.27 1.18 0.035 5. BD ( 1) C 2 - C 3 /163. BD*( 1) C 3 - H 4 0.81 1.17 0.028 5. BD ( 1) C 2 - C 3 /164. BD*( 1) C 3 - H 5 0.98 1.18 0.030 6. BD ( 2) C 2 - C 3 / 33. RY*( 4) C 1 0.57 1.39 0.025 6. BD ( 2) C 2 - C 3 /157. BD*( 1) C 1 -Br 7 8.34 0.33 0.047 6. BD ( 2) C 2 - C 3 /159. BD*( 1) C 1 - H 9 2.14 0.68 0.034 7. BD ( 1) C 2 - H 6 / 30. RY*( 1) C 1 1.20 1.10 0.033 7. BD ( 1) C 2 - H 6 / 74. RY*( 1) C 3 2.16 1.45 0.050 7. BD ( 1) C 2 - H 6 / 75. RY*( 2) C 3 0.80 1.81 0.034 7. BD ( 1) C 2 - H 6 /158. BD*( 1) C 1 - H 8 2.47 0.91 0.042 7. BD ( 1) C 2 - H 6 /160. BD*( 1) C 2 - C 3 0.99 1.15 0.030 7. BD ( 1) C 2 - H 6 /163. BD*( 1) C 3 - H 4 4.71 0.94 0.060 7. BD ( 1) C 2 - H 6 /164. BD*( 1) C 3 - H 5 0.76 0.95 0.024 8. BD ( 1) C 3 - H 4 / 53. RY*( 2) C 2 2.51 1.55 0.056 8. BD ( 1) C 3 - H 4 / 54. RY*( 3) C 2 1.01 1.33 0.033 8. BD ( 1) C 3 - H 4 /160. BD*( 1) C 2 - C 3 1.02 1.16 0.031 8. BD ( 1) C 3 - H 4 /162. BD*( 1) C 2 - H 6 5.36 0.96 0.064 9. BD ( 1) C 3 - H 5 / 52. RY*( 1) C 2 1.90 1.46 0.047 9. BD ( 1) C 3 - H 5 / 54. RY*( 3) C 2 0.74 1.33 0.028 9. BD ( 1) C 3 - H 5 / 55. RY*( 4) C 2 0.66 1.95 0.032 9. BD ( 1) C 3 - H 5 /156. BD*( 1) C 1 - C 2 6.02 0.95 0.068 9. BD ( 1) C 3 - H 5 /160. BD*( 1) C 2 - C 3 1.16 1.16 0.033 9. BD ( 1) C 3 - H 5 /162. BD*( 1) C 2 - H 6 0.72 0.96 0.023 10. CR ( 1) C 1 / 53. RY*( 2) C 2 0.78 11.12 0.083 10. CR ( 1) C 1 /157. BD*( 1) C 1 -Br 7 2.28 10.14 0.137 10. CR ( 1) C 1 /160. BD*( 1) C 2 - C 3 0.63 10.73 0.074 11. CR ( 1) C 2 / 31. RY*( 2) C 1 0.96 10.72 0.091 11. CR ( 1) C 2 / 75. RY*( 2) C 3 1.05 11.33 0.097 11. CR ( 1) C 2 / 78. RY*( 5) C 3 0.60 11.28 0.073 11. CR ( 1) C 2 /160. BD*( 1) C 2 - C 3 0.60 10.67 0.071 12. CR ( 1) C 3 / 52. RY*( 1) C 2 0.63 10.96 0.074 12. CR ( 1) C 3 / 53. RY*( 2) C 2 0.99 11.05 0.093 12. CR ( 1) C 3 / 54. RY*( 3) C 2 1.71 10.84 0.121 12. CR ( 1) C 3 /156. BD*( 1) C 1 - C 2 1.06 10.46 0.095 12. CR ( 1) C 3 /160. BD*( 1) C 2 - C 3 0.50 10.66 0.066 15. CR ( 3)Br 7 / 34. RY*( 5) C 1 0.73 12.28 0.084 27. LP ( 1)Br 7 / 34. RY*( 5) C 1 0.92 1.80 0.036 28. LP ( 2)Br 7 /158. BD*( 1) C 1 - H 8 1.42 0.67 0.028 28. LP ( 2)Br 7 /159. BD*( 1) C 1 - H 9 2.31 0.67 0.035 29. LP ( 3)Br 7 / 31. RY*( 2) C 1 0.67 0.97 0.023 29. LP ( 3)Br 7 /156. BD*( 1) C 1 - C 2 2.31 0.72 0.037 29. LP ( 3)Br 7 /158. BD*( 1) C 1 - H 8 1.18 0.69 0.025 29. LP ( 3)Br 7 /161. BD*( 2) C 2 - C 3 1.26 0.35 0.019 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3H5Br) 1. BD ( 1) C 1 - C 2 1.98828 -0.68862 160(g),164(v),75(v),74(v) 2. BD ( 1) C 1 -Br 7 1.97604 -0.56263 161(v),160(v),54(v) 3. BD ( 1) C 1 - H 8 1.98703 -0.54482 162(v),52(v),157(g) 4. BD ( 1) C 1 - H 9 1.97997 -0.54281 160(v),161(v),53(v),157(g) 5. BD ( 1) C 2 - C 3 1.98941 -0.76093 156(g),162(g),164(g),30(v) 163(g),159(v),157(v) 6. BD ( 2) C 2 - C 3 1.94658 -0.30290 157(v),159(v),33(v) 7. BD ( 1) C 2 - H 6 1.97366 -0.52834 163(v),158(v),74(v),30(v) 160(g),75(v),164(v) 8. BD ( 1) C 3 - H 4 1.98401 -0.53662 162(v),53(v),160(g),54(v) 9. BD ( 1) C 3 - H 5 1.98357 -0.53462 156(v),52(v),160(g),54(v) 162(v),55(v) 10. CR ( 1) C 1 1.99908 -10.10960 157(g),53(v),160(v) 11. CR ( 1) C 2 1.99914 -10.05115 75(v),31(v),78(v),160(g) 12. CR ( 1) C 3 1.99916 -10.04109 54(v),156(v),53(v),52(v) 160(g),162(v) 13. CR ( 1)Br 7 2.00000 -481.60707 14. CR ( 2)Br 7 2.00000 -60.61711 15. CR ( 3)Br 7 1.99987 -11.40761 34(v) 16. CR ( 4)Br 7 2.00000 -56.06368 17. CR ( 5)Br 7 1.99994 -6.71461 18. CR ( 6)Br 7 2.00000 -56.06174 19. CR ( 7)Br 7 1.99997 -6.70943 20. CR ( 8)Br 7 2.00000 -56.06082 21. CR ( 9)Br 7 1.99999 -6.70696 22. CR ( 10)Br 7 1.99985 -2.61630 23. CR ( 11)Br 7 1.99996 -2.61398 24. CR ( 12)Br 7 1.99998 -2.60888 25. CR ( 13)Br 7 1.99993 -2.61638 26. CR ( 14)Br 7 1.99993 -2.60973 27. LP ( 1)Br 7 1.99811 -0.92641 34(v) 28. LP ( 2)Br 7 1.98558 -0.29253 159(v),158(v) 29. LP ( 3)Br 7 1.97655 -0.30474 156(v),161(r),158(v),31(v) 30. RY*( 1) C 1 0.00544 0.57222 31. RY*( 2) C 1 0.00310 0.66480 32. RY*( 3) C 1 0.00165 0.98241 33. RY*( 4) C 1 0.00151 1.08527 34. RY*( 5) C 1 0.00076 0.87406 35. RY*( 6) C 1 0.00048 1.41791 36. RY*( 7) C 1 0.00026 1.19727 37. RY*( 8) C 1 0.00008 0.78820 38. RY*( 9) C 1 0.00003 1.88407 39. RY*( 10) C 1 0.00004 0.97363 40. RY*( 11) C 1 0.00000 0.56410 41. RY*( 12) C 1 0.00000 2.71144 42. RY*( 13) C 1 0.00001 0.72441 43. RY*( 14) C 1 0.00000 3.31532 44. RY*( 15) C 1 0.00000 22.86574 45. RY*( 16) C 1 0.00000 3.24925 46. RY*( 17) C 1 0.00000 2.29206 47. RY*( 18) C 1 0.00000 3.34763 48. RY*( 19) C 1 0.00000 2.45829 49. RY*( 20) C 1 0.00000 3.11377 50. RY*( 21) C 1 0.00000 1.08864 51. RY*( 22) C 1 0.00000 3.14949 52. RY*( 1) C 2 0.00521 0.92363 53. RY*( 2) C 2 0.00375 1.01230 54. RY*( 3) C 2 0.00265 0.79735 55. RY*( 4) C 2 0.00061 1.41508 56. RY*( 5) C 2 0.00039 1.63596 57. RY*( 6) C 2 0.00033 1.17645 58. RY*( 7) C 2 0.00016 1.50172 59. RY*( 8) C 2 0.00006 2.07069 60. RY*( 9) C 2 0.00007 2.46978 61. RY*( 10) C 2 0.00000 2.05178 62. RY*( 11) C 2 0.00000 2.45779 63. RY*( 12) C 2 0.00000 2.57959 64. RY*( 13) C 2 0.00000 20.86798 65. RY*( 14) C 2 0.00000 2.79724 66. RY*( 15) C 2 0.00000 0.99543 67. RY*( 16) C 2 0.00000 2.63442 68. RY*( 17) C 2 0.00000 2.04416 69. RY*( 18) C 2 0.00000 2.66833 70. RY*( 19) C 2 0.00000 1.66438 71. RY*( 20) C 2 0.00000 2.80540 72. RY*( 21) C 2 0.00000 1.81401 73. RY*( 22) C 2 0.00000 2.02902 74. RY*( 1) C 3 0.00554 0.92519 75. RY*( 2) C 3 0.00179 1.28302 76. RY*( 3) C 3 0.00038 0.53538 77. RY*( 4) C 3 0.00032 1.05050 78. RY*( 5) C 3 0.00018 1.22806 79. RY*( 6) C 3 0.00008 1.16205 80. RY*( 7) C 3 0.00005 1.30621 81. RY*( 8) C 3 0.00001 0.54706 82. RY*( 9) C 3 0.00000 2.91100 83. RY*( 10) C 3 0.00000 22.39123 84. RY*( 11) C 3 0.00000 0.80542 85. RY*( 12) C 3 0.00000 2.26547 86. RY*( 13) C 3 0.00000 2.76205 87. RY*( 14) C 3 0.00000 3.24752 88. RY*( 15) C 3 0.00000 0.71992 89. RY*( 16) C 3 0.00000 3.02882 90. RY*( 17) C 3 0.00000 1.60608 91. RY*( 18) C 3 0.00000 2.73597 92. RY*( 19) C 3 0.00000 1.61285 93. RY*( 20) C 3 0.00000 2.68460 94. RY*( 21) C 3 0.00000 2.19466 95. RY*( 22) C 3 0.00000 2.01616 96. RY*( 1) H 4 0.00149 0.66408 97. RY*( 2) H 4 0.00021 1.81050 98. RY*( 3) H 4 0.00011 2.18989 99. RY*( 4) H 4 0.00005 2.29037 100. RY*( 5) H 4 0.00004 2.66795 101. RY*( 1) H 5 0.00074 0.74054 102. RY*( 2) H 5 0.00025 1.80431 103. RY*( 3) H 5 0.00013 2.16319 104. RY*( 4) H 5 0.00006 2.28287 105. RY*( 5) H 5 0.00002 2.64554 106. RY*( 1) H 6 0.00093 0.90427 107. RY*( 2) H 6 0.00019 1.88604 108. RY*( 3) H 6 0.00012 2.09036 109. RY*( 4) H 6 0.00008 2.37560 110. RY*( 5) H 6 0.00005 2.65897 111. RY*( 1)Br 7 0.00150 0.54907 112. RY*( 2)Br 7 0.00140 0.58899 113. RY*( 3)Br 7 0.00127 0.48816 114. RY*( 4)Br 7 0.00023 0.39690 115. RY*( 5)Br 7 0.00004 1.04724 116. RY*( 6)Br 7 0.00003 0.59643 117. RY*( 7)Br 7 0.00001 0.33169 118. RY*( 8)Br 7 0.00001 3.62462 119. RY*( 9)Br 7 0.00000 11.07271 120. RY*( 10)Br 7 0.00000 284.63663 121. RY*( 11)Br 7 0.00001 0.96440 122. RY*( 12)Br 7 0.00000 14.40070 123. RY*( 13)Br 7 0.00000 3.26682 124. RY*( 14)Br 7 0.00000 10.97931 125. RY*( 15)Br 7 0.00000 284.63383 126. RY*( 16)Br 7 0.00000 93.63562 127. RY*( 17)Br 7 0.00000 0.26399 128. RY*( 18)Br 7 0.00000 3.49650 129. RY*( 19)Br 7 0.00000 11.08542 130. RY*( 20)Br 7 0.00000 284.63658 131. RY*( 21)Br 7 0.00000 967.03307 132. RY*( 22)Br 7 0.00000 1.95221 133. RY*( 23)Br 7 0.00000 6.02787 134. RY*( 24)Br 7 0.00000 0.75588 135. RY*( 25)Br 7 0.00000 1.96591 136. RY*( 26)Br 7 0.00000 6.02962 137. RY*( 27)Br 7 0.00000 0.79140 138. RY*( 28)Br 7 0.00000 1.92905 139. RY*( 29)Br 7 0.00000 6.03674 140. RY*( 30)Br 7 0.00001 0.88248 141. RY*( 31)Br 7 0.00000 1.69958 142. RY*( 32)Br 7 0.00000 6.02243 143. RY*( 33)Br 7 0.00000 0.50751 144. RY*( 34)Br 7 0.00000 1.90739 145. RY*( 35)Br 7 0.00000 6.04138 146. RY*( 1) H 8 0.00178 0.67952 147. RY*( 2) H 8 0.00021 2.18235 148. RY*( 3) H 8 0.00011 2.05609 149. RY*( 4) H 8 0.00007 2.14355 150. RY*( 5) H 8 0.00005 2.49396 151. RY*( 1) H 9 0.00158 0.62925 152. RY*( 2) H 9 0.00017 2.18282 153. RY*( 3) H 9 0.00011 1.92546 154. RY*( 4) H 9 0.00006 2.14430 155. RY*( 5) H 9 0.00005 2.61809 156. BD*( 1) C 1 - C 2 0.02025 0.41812 157. BD*( 1) C 1 -Br 7 0.04643 0.03130 158. BD*( 1) C 1 - H 8 0.01612 0.38237 159. BD*( 1) C 1 - H 9 0.01806 0.37990 160. BD*( 1) C 2 - C 3 0.00974 0.62051 161. BD*( 2) C 2 - C 3 0.03651 0.04046 162. BD*( 1) C 2 - H 6 0.02080 0.42159 163. BD*( 1) C 3 - H 4 0.01081 0.41168 164. BD*( 1) C 3 - H 5 0.00749 0.41852 ------------------------------- Total Lewis 57.76561 ( 99.5959%) Valence non-Lewis 0.18620 ( 0.3210%) Rydberg non-Lewis 0.04819 ( 0.0831%) ------------------------------- Total unit 1 58.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C3H5Br1\ESSELMAN\04-Aug-2 026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C3H5Br al lyl bromide\\0,1\C\C,1,1.481221506\C,2,1.328801283,1,123.5059686\H,3,1 .084780996,2,121.6272077,1,1.55458723,0\H,3,1.082908401,2,121.4192676, 1,-178.342522,0\H,2,1.08571686,3,120.1500406,4,-179.2809886,0\Br,1,2.0 06935477,2,111.047038,3,-115.733822,0\H,1,1.085772519,2,112.9989692,3, 2.18029967,0\H,1,1.086687616,2,113.0598815,3,128.6434807,0\\Version=ES 64L-G16RevC.01\State=1-A\HF=-2691.4884899\RMSD=5.745e-09\Dipole=0.3502 894,-0.6775483,0.3899164\Quadrupole=0.5378029,-0.7471633,0.2093605,-0. 3083634,0.0243581,-0.0057537\PG=C01 [X(C3H5Br1)]\\@ The archive entry for this job was punched. SEE YOU NOW, YOUR BAIT OF FALSEHOOD TAKES THIS CARP OF TRUTH. AND THUS DO WE OF WISDOM AND OF REACH... BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1 Job cpu time: 0 days 0 hours 2 minutes 2.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 9.6 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Aug 4 09:49:07 2026.