Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/392036/Gau-2622325.inp" -scrdir="/scratch/webmo-1704971/392036/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2622326. 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 7-Jul-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; ------------------ C2H5Br bromoethane ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 Br 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 Variables: B1 1.51191 B2 1.98959 B3 1.08633 B4 1.08633 B5 1.09525 B6 1.09052 B7 1.09052 A1 111.72361 A2 112.79442 A3 112.79442 A4 109.07231 A5 111.44446 A6 111.44446 D1 117.54396 D2 -117.54396 D3 180. D4 -60.64255 D5 60.64255 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 1.511915 3 35 0 1.848288 0.000000 2.248320 4 1 0 -0.463119 0.887979 1.932788 5 1 0 -0.463119 -0.887979 1.932788 6 1 0 -1.035124 0.000000 -0.357884 7 1 0 0.497625 0.884678 -0.398695 8 1 0 0.497625 -0.884678 -0.398695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511915 0.000000 3 Br 2.910517 1.989588 0.000000 4 H 2.176845 1.086333 2.496130 0.000000 5 H 2.176845 1.086333 2.496130 1.775958 0.000000 6 H 1.095246 2.137201 3.886690 2.522474 2.522474 7 H 1.090524 2.163496 3.100586 2.521677 3.082394 8 H 1.090524 2.163496 3.100586 3.082394 2.521677 6 7 8 6 H 0.000000 7 H 1.770210 0.000000 8 H 1.770210 1.769356 0.000000 Stoichiometry C2H5Br Framework group CS[SG(C2HBr),X(H4)] Deg. of freedom 11 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 -0.572805 -2.049580 0.000000 2 6 0 0.598394 -1.093453 0.000000 3 35 0 0.000000 0.804015 0.000000 4 1 0 1.217296 -1.186048 0.887979 5 1 0 1.217296 -1.186048 -0.887979 6 1 0 -0.195431 -3.077759 0.000000 7 1 0 -1.196348 -1.916229 0.884678 8 1 0 -1.196348 -1.916229 -0.884678 --------------------------------------------------------------------- Rotational constants (GHZ): 30.2579472 3.6930284 3.4329244 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 0.4397000000D+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 **** 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 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 **** 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 **** There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 92 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 137 basis functions, 224 primitive gaussians, 145 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 162.4707703266 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+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= 137 RedAO= T EigKep= 1.67D-04 NBF= 92 45 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 92 45 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. 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") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=67394854. 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. EnCoef did 100 forward-backward iterations SCF Done: E(RB3LYP) = -2653.39933261 A.U. after 11 cycles NFock= 11 Conv=0.70D-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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.80326 -62.45771 -56.27745 -56.27362 -56.27359 Alpha occ. eigenvalues -- -10.23289 -10.18144 -8.67642 -6.50729 -6.49500 Alpha occ. eigenvalues -- -6.49491 -2.61754 -2.61406 -2.61398 -2.60422 Alpha occ. eigenvalues -- -2.60421 -0.82072 -0.73607 -0.62593 -0.48089 Alpha occ. eigenvalues -- -0.44943 -0.41342 -0.38242 -0.35676 -0.28010 Alpha occ. eigenvalues -- -0.27899 Alpha virt. eigenvalues -- -0.02374 0.00221 0.02420 0.03636 0.03912 Alpha virt. eigenvalues -- 0.06686 0.07155 0.07338 0.07673 0.08150 Alpha virt. eigenvalues -- 0.10632 0.11864 0.13094 0.14840 0.16124 Alpha virt. eigenvalues -- 0.17023 0.21893 0.23086 0.27649 0.32464 Alpha virt. eigenvalues -- 0.33645 0.34320 0.36041 0.38256 0.39586 Alpha virt. eigenvalues -- 0.41264 0.42623 0.43647 0.44638 0.49757 Alpha virt. eigenvalues -- 0.50771 0.51801 0.54199 0.57898 0.58035 Alpha virt. eigenvalues -- 0.59629 0.65919 0.69848 0.74391 0.76762 Alpha virt. eigenvalues -- 0.78776 0.85755 0.88945 0.90548 1.02148 Alpha virt. eigenvalues -- 1.03405 1.11731 1.16305 1.19943 1.23676 Alpha virt. eigenvalues -- 1.27333 1.44252 1.61307 1.68877 1.70005 Alpha virt. eigenvalues -- 1.76139 1.80515 1.83845 1.84888 1.88212 Alpha virt. eigenvalues -- 1.93535 1.95144 1.95582 2.02331 2.10857 Alpha virt. eigenvalues -- 2.12828 2.13673 2.15808 2.25302 2.25836 Alpha virt. eigenvalues -- 2.31239 2.35180 2.39773 2.41496 2.61115 Alpha virt. eigenvalues -- 2.65228 2.72655 2.74312 2.78270 2.99058 Alpha virt. eigenvalues -- 3.14001 3.19198 3.22485 3.23222 3.27658 Alpha virt. eigenvalues -- 3.34890 3.38040 3.43191 3.47506 3.52375 Alpha virt. eigenvalues -- 3.78515 4.17179 4.19726 4.21271 4.42446 Alpha virt. eigenvalues -- 6.20464 6.21996 6.26319 6.29291 6.33490 Alpha virt. eigenvalues -- 6.75079 7.56976 7.57838 7.71653 23.83723 Alpha virt. eigenvalues -- 23.96640 47.96774 289.77917 289.78802 289.96114 Alpha virt. eigenvalues -- 1020.76735 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.80326 -62.45771 -56.27745 -56.27362 -56.27359 1 1 C 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00001 -0.00000 0.00000 3 2PX -0.00000 -0.00001 -0.00001 0.00000 0.00000 4 2PY 0.00000 0.00003 -0.00003 -0.00002 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00000 -0.00002 -0.00009 -0.00001 0.00000 7 3PX 0.00000 0.00007 0.00003 0.00002 0.00000 8 3PY -0.00001 -0.00016 0.00011 0.00007 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 10 4S 0.00001 0.00009 0.00039 0.00010 0.00000 11 4PX -0.00001 -0.00013 0.00008 -0.00013 0.00000 12 4PY 0.00001 0.00008 0.00030 0.00017 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 14 5S -0.00019 -0.00269 0.00072 -0.00061 0.00000 15 5PX -0.00004 -0.00059 0.00016 -0.00006 0.00000 16 5PY -0.00003 -0.00042 -0.00002 -0.00004 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00014 18 6D 0 0.00000 0.00002 -0.00001 -0.00001 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 20 6D-1 0.00000 0.00000 0.00000 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-0.00000 0.00002 136 4PY 0.00000 0.00000 -0.00000 -0.00000 -0.00000 137 4PZ -0.00000 -0.00000 0.00000 0.00000 0.00002 111 112 113 114 115 111 4PX 0.00080 112 4PY -0.00000 0.00024 113 4PZ 0.00000 0.00000 0.00113 114 5 H 1S 0.00000 0.00000 0.00004 0.08371 115 2S 0.00000 0.00000 0.00033 0.08361 0.16881 116 3S 0.00000 0.00000 -0.00013 0.01367 0.04310 117 4PX -0.00000 -0.00000 0.00000 0.00000 0.00000 118 4PY -0.00000 0.00000 0.00000 0.00000 0.00000 119 4PZ 0.00000 0.00000 0.00007 0.00000 0.00000 120 6 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 121 2S -0.00001 -0.00001 -0.00000 -0.00001 -0.00021 122 3S -0.00002 -0.00004 -0.00001 -0.00019 -0.00070 123 4PX 0.00000 0.00000 -0.00000 -0.00000 -0.00000 124 4PY 0.00000 0.00000 -0.00000 -0.00000 -0.00001 125 4PZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 126 7 H 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000 127 2S -0.00002 -0.00000 -0.00000 0.00000 0.00008 128 3S -0.00011 -0.00000 -0.00000 0.00030 0.00164 129 4PX 0.00000 0.00000 -0.00000 -0.00000 -0.00000 130 4PY 0.00000 0.00000 -0.00000 -0.00000 -0.00000 131 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 8 H 1S -0.00000 -0.00000 0.00000 -0.00000 -0.00002 133 2S -0.00000 -0.00000 0.00000 -0.00001 -0.00023 134 3S 0.00002 -0.00000 0.00002 -0.00044 -0.00204 135 4PX 0.00000 0.00000 -0.00000 -0.00000 -0.00002 136 4PY 0.00000 0.00000 -0.00000 -0.00000 -0.00000 137 4PZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 116 117 118 119 120 116 3S 0.02805 117 4PX 0.00000 0.00080 118 4PY 0.00000 -0.00000 0.00024 119 4PZ 0.00000 0.00000 0.00000 0.00113 120 6 H 1S -0.00026 -0.00000 -0.00000 -0.00000 0.08244 121 2S -0.00132 -0.00001 -0.00001 -0.00000 0.08255 122 3S -0.00125 -0.00002 -0.00004 -0.00001 0.01560 123 4PX -0.00002 0.00000 0.00000 -0.00000 0.00000 124 4PY -0.00006 0.00000 0.00000 -0.00000 0.00000 125 4PZ -0.00002 -0.00000 -0.00000 -0.00000 0.00000 126 7 H 1S 0.00028 -0.00000 -0.00000 0.00000 -0.00001 127 2S 0.00155 -0.00000 -0.00000 0.00000 -0.00060 128 3S 0.00337 0.00002 -0.00000 0.00002 -0.00182 129 4PX 0.00002 0.00000 0.00000 -0.00000 0.00001 130 4PY -0.00000 0.00000 0.00000 -0.00000 0.00005 131 4PZ 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 132 8 H 1S -0.00028 -0.00000 -0.00000 -0.00000 -0.00001 133 2S -0.00122 -0.00002 -0.00000 -0.00000 -0.00060 134 3S -0.00302 -0.00011 -0.00000 -0.00000 -0.00182 135 4PX -0.00008 0.00000 0.00000 -0.00000 0.00001 136 4PY -0.00000 0.00000 0.00000 -0.00000 0.00005 137 4PZ -0.00000 0.00000 0.00000 0.00000 -0.00001 121 122 123 124 125 121 2S 0.16729 122 3S 0.04920 0.03016 123 4PX 0.00000 0.00000 0.00032 124 4PY 0.00000 0.00000 -0.00000 0.00136 125 4PZ 0.00000 0.00000 0.00000 0.00000 0.00030 126 7 H 1S -0.00063 -0.00212 0.00002 -0.00001 0.00003 127 2S -0.00460 -0.00804 0.00018 -0.00012 0.00033 128 3S -0.00697 -0.00515 0.00002 -0.00018 0.00014 129 4PX 0.00006 -0.00005 0.00000 0.00001 0.00001 130 4PY 0.00046 0.00019 0.00001 0.00002 0.00000 131 4PZ -0.00013 -0.00016 0.00001 -0.00000 0.00000 132 8 H 1S -0.00063 -0.00212 0.00002 -0.00001 0.00003 133 2S -0.00460 -0.00804 0.00018 -0.00012 0.00033 134 3S -0.00697 -0.00515 0.00002 -0.00018 0.00014 135 4PX 0.00006 -0.00005 0.00000 0.00001 0.00001 136 4PY 0.00046 0.00019 0.00001 0.00002 0.00000 137 4PZ -0.00013 -0.00016 0.00001 -0.00000 0.00000 126 127 128 129 130 126 7 H 1S 0.08311 127 2S 0.08239 0.16452 128 3S 0.01374 0.04212 0.02426 129 4PX 0.00000 0.00000 0.00000 0.00073 130 4PY 0.00000 0.00000 0.00000 -0.00000 0.00029 131 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 8 H 1S -0.00001 -0.00059 -0.00203 0.00000 0.00000 133 2S -0.00059 -0.00416 -0.00739 0.00000 0.00000 134 3S -0.00203 -0.00739 -0.00658 0.00000 0.00000 135 4PX 0.00000 0.00000 0.00000 -0.00000 0.00000 136 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4PZ 0.00005 0.00042 -0.00001 0.00000 0.00000 131 132 133 134 135 131 4PZ 0.00103 132 8 H 1S 0.00005 0.08311 133 2S 0.00042 0.08239 0.16452 134 3S -0.00001 0.01374 0.04212 0.02426 135 4PX 0.00000 0.00000 0.00000 0.00000 0.00073 136 4PY 0.00000 0.00000 0.00000 0.00000 -0.00000 137 4PZ 0.00007 0.00000 0.00000 0.00000 0.00000 136 137 136 4PY 0.00029 137 4PZ 0.00000 0.00103 Gross orbital populations: 1 1 1 C 1S 1.10314 2 2S 0.88554 3 2PX 0.21644 4 2PY 0.21602 5 2PZ 0.22789 6 3S 0.74615 7 3PX 0.49552 8 3PY 0.48979 9 3PZ 0.49837 10 4S 0.45737 11 4PX 0.27265 12 4PY 0.26990 13 4PZ 0.32136 14 5S 0.09605 15 5PX -0.00635 16 5PY 0.00799 17 5PZ 0.01528 18 6D 0 0.00273 19 6D+1 0.00399 20 6D-1 0.00038 21 6D+2 0.00218 22 6D-2 0.00319 23 7D 0 0.00341 24 7D+1 0.01862 25 7D-1 0.00271 26 7D+2 0.01059 27 7D-2 0.00967 28 2 C 1S 1.10346 29 2S 0.88541 30 2PX 0.22267 31 2PY 0.15874 32 2PZ 0.23974 33 3S 0.76446 34 3PX 0.51004 35 3PY 0.41367 36 3PZ 0.51925 37 4S 0.48365 38 4PX 0.28791 39 4PY 0.26118 40 4PZ 0.29005 41 5S -0.00927 42 5PX -0.02355 43 5PY -0.01455 44 5PZ 0.00726 45 6D 0 0.00248 46 6D+1 0.00461 47 6D-1 0.00074 48 6D+2 0.00220 49 6D-2 0.00281 50 7D 0 0.01072 51 7D+1 0.02032 52 7D-1 0.01768 53 7D+2 0.03519 54 7D-2 0.02112 55 3 Br 1S 0.74784 56 2S 1.21095 57 3S 1.18969 58 4S 0.79309 59 5S 1.01255 60 6S 1.01186 61 7S 1.31401 62 8S 0.66335 63 9S 0.00972 64 9PX 0.02277 65 9PY 0.01497 66 9PZ 0.02541 67 10PX 0.15845 68 10PY 0.15803 69 10PZ 0.15850 70 11PX 1.83192 71 11PY 1.83211 72 11PZ 1.83190 73 12PX 1.61040 74 12PY 1.59425 75 12PZ 1.61242 76 13PX 0.35691 77 13PY 0.37126 78 13PZ 0.35501 79 14PX 0.32353 80 14PY 0.25405 81 14PZ 0.33269 82 15PX 1.02107 83 15PY 0.74719 84 15PZ 1.05431 85 16PX 0.56650 86 16PY 0.25509 87 16PZ 0.60229 88 17D 0 1.55085 89 17D+1 1.55125 90 17D-1 1.54993 91 17D+2 1.54993 92 17D-2 1.54981 93 18D 0 0.39867 94 18D+1 0.39765 95 18D-1 0.39947 96 18D+2 0.39996 97 18D-2 0.39998 98 19D 0 0.04678 99 19D+1 0.04664 100 19D-1 0.04650 101 19D+2 0.04781 102 19D-2 0.04689 103 20D 0 0.00827 104 20D+1 0.00694 105 20D-1 0.01326 106 20D+2 0.01370 107 20D-2 0.01404 108 4 H 1S 0.28139 109 2S 0.49599 110 3S 0.05405 111 4PX 0.00921 112 4PY 0.00403 113 4PZ 0.01245 114 5 H 1S 0.28139 115 2S 0.49599 116 3S 0.05405 117 4PX 0.00921 118 4PY 0.00403 119 4PZ 0.01245 120 6 H 1S 0.27740 121 2S 0.49329 122 3S 0.08235 123 4PX 0.00507 124 4PY 0.01396 125 4PZ 0.00500 126 7 H 1S 0.27945 127 2S 0.49255 128 3S 0.07200 129 4PX 0.00850 130 4PY 0.00478 131 4PZ 0.01156 132 8 H 1S 0.27945 133 2S 0.49255 134 3S 0.07200 135 4PX 0.00850 136 4PY 0.00478 137 4PZ 0.01156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.033946 0.255649 -0.064423 -0.042177 -0.042177 0.389865 2 C 0.255649 4.973640 0.253001 0.423962 0.423962 -0.032840 3 Br -0.064423 0.253001 34.975750 -0.043029 -0.043029 0.009844 4 H -0.042177 0.423962 -0.043029 0.563496 -0.040810 -0.004154 5 H -0.042177 0.423962 -0.043029 -0.040810 0.563496 -0.004154 6 H 0.389865 -0.032840 0.009844 -0.004154 -0.004154 0.576577 7 H 0.419945 -0.039682 -0.002846 -0.007495 0.007324 -0.029033 8 H 0.419945 -0.039682 -0.002846 0.007324 -0.007495 -0.029033 7 8 1 C 0.419945 0.419945 2 C -0.039682 -0.039682 3 Br -0.002846 -0.002846 4 H -0.007495 0.007324 5 H 0.007324 -0.007495 6 H -0.029033 -0.029033 7 H 0.550434 -0.029803 8 H -0.029803 0.550434 Mulliken charges: 1 1 C -0.370573 2 C -0.218009 3 Br -0.082422 4 H 0.142883 5 H 0.142883 6 H 0.122927 7 H 0.131155 8 H 0.131155 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014664 2 C 0.067758 3 Br -0.082422 Electronic spatial extent (au): = 384.0722 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4709 Y= -2.2478 Z= 0.0000 Tot= 2.2966 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.2815 YY= -30.2166 ZZ= -32.5748 XY= -1.0374 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5905 YY= 1.4744 ZZ= -0.8838 XY= -1.0374 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2274 YYY= 23.0023 ZZZ= 0.0000 XYY= -0.4789 XXY= 6.2533 XXZ= 0.0000 XZZ= 0.6881 YZZ= 6.1264 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -87.4977 YYYY= -349.9002 ZZZZ= -52.9095 XXXY= -15.3094 XXXZ= 0.0000 YYYX= -18.9956 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -75.7364 XXZZ= -20.9154 YYZZ= -70.6022 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -4.9858 N-N= 1.624707703266D+02 E-N=-6.661896358699D+03 KE= 2.650182236996D+03 Symmetry A' KE= 2.269785718909D+03 Symmetry A" KE= 3.803965180872D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.803264 595.073803 2 O -62.457710 116.676036 3 O -56.277445 116.513110 4 O -56.273615 116.520357 5 O -56.273589 116.520479 6 O -10.232890 15.960597 7 O -10.181437 15.955215 8 O -8.676417 28.029159 9 O -6.507290 25.955650 10 O -6.494998 25.987158 11 O -6.494911 25.987355 12 O -2.617544 21.475828 13 O -2.614061 21.492619 14 O -2.613981 21.493723 15 O -2.604220 21.518947 16 O -2.604211 21.519909 17 O -0.820721 2.184275 18 O -0.736067 2.698872 19 O -0.625931 1.682999 20 O -0.480889 0.972510 21 O -0.449434 1.242134 22 O -0.413420 1.335360 23 O -0.382423 1.112366 24 O -0.356757 1.968655 25 O -0.280104 2.622087 26 O -0.278987 2.591917 27 V -0.023738 1.639015 28 V 0.002208 0.580519 29 V 0.024203 0.347576 30 V 0.036362 0.300231 31 V 0.039118 0.458411 32 V 0.066862 0.293881 33 V 0.071546 0.277336 34 V 0.073377 0.486140 35 V 0.076734 0.449457 36 V 0.081501 0.308491 37 V 0.106323 0.441937 38 V 0.118635 0.443396 39 V 0.130943 0.390988 40 V 0.148402 0.712706 41 V 0.161239 0.754443 42 V 0.170234 0.808454 43 V 0.218931 1.189116 44 V 0.230858 0.861468 45 V 0.276490 0.974362 46 V 0.324642 1.520147 47 V 0.336449 1.324200 48 V 0.343204 1.333182 49 V 0.360415 1.558820 50 V 0.382564 1.673102 51 V 0.395861 1.184821 52 V 0.412641 1.620545 53 V 0.426227 1.807971 54 V 0.436469 1.386096 55 V 0.446379 1.573433 56 V 0.497568 1.585601 57 V 0.507714 1.222450 58 V 0.518005 2.000843 59 V 0.541994 1.760663 60 V 0.578977 1.690665 61 V 0.580353 1.724789 62 V 0.596286 1.663760 63 V 0.659194 1.950919 64 V 0.698480 1.879822 65 V 0.743906 2.116314 66 V 0.767616 1.916866 67 V 0.787759 1.612386 68 V 0.857545 2.529563 69 V 0.889445 1.467939 70 V 0.905482 1.899300 71 V 1.021477 2.051593 72 V 1.034047 1.584021 73 V 1.117313 1.961840 74 V 1.163052 1.883405 75 V 1.199432 2.365325 76 V 1.236760 2.270285 77 V 1.273330 2.481696 78 V 1.442522 2.107773 79 V 1.613066 2.503448 80 V 1.688766 3.003696 81 V 1.700047 2.430329 82 V 1.761390 2.989680 83 V 1.805147 5.044601 84 V 1.838451 6.339924 85 V 1.848883 6.296045 86 V 1.882124 3.527458 87 V 1.935347 5.868466 88 V 1.951436 5.599543 89 V 1.955821 6.337406 90 V 2.023309 5.982664 91 V 2.108574 4.630117 92 V 2.128278 4.359940 93 V 2.136734 4.005615 94 V 2.158075 6.005155 95 V 2.253017 4.214851 96 V 2.258357 3.982929 97 V 2.312392 4.090905 98 V 2.351800 4.092107 99 V 2.397729 3.179960 100 V 2.414958 3.884204 101 V 2.611145 3.968620 102 V 2.652280 4.000935 103 V 2.726552 4.158762 104 V 2.743125 4.292633 105 V 2.782702 5.196300 106 V 2.990575 6.277650 107 V 3.140013 6.207810 108 V 3.191981 5.794350 109 V 3.224849 5.896152 110 V 3.232223 6.047401 111 V 3.276584 5.263261 112 V 3.348904 5.034097 113 V 3.380399 5.295536 114 V 3.431915 5.134716 115 V 3.475060 5.293858 116 V 3.523754 6.179861 117 V 3.785149 5.601273 118 V 4.171791 6.203117 119 V 4.197257 6.235594 120 V 4.212715 6.270367 121 V 4.424456 7.036004 122 V 6.204639 20.518515 123 V 6.219962 20.532134 124 V 6.263192 20.536368 125 V 6.292908 20.554708 126 V 6.334904 21.876082 127 V 6.750795 29.197283 128 V 7.569761 30.994623 129 V 7.578382 31.000112 130 V 7.716528 31.188479 131 V 23.837228 60.309033 132 V 23.966398 60.383262 133 V 47.967741 178.444369 134 V 289.779168 757.817357 135 V 289.788021 757.824619 136 V 289.961142 757.970940 137 V 1020.767349 2598.530451 Total kinetic energy from orbitals= 2.650182236996D+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: C2H5Br bromoethane Storage needed: 57179 in NPA, 75604 in NBO (********** available) GSVD: LWork= 5977 too small for GESVD, short by 18905 words or 18905 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99934 -10.03741 2 C 1 S Val( 2S) 1.09153 -0.27457 3 C 1 S Ryd( 3S) 0.00216 0.61363 4 C 1 S Ryd( 4S) 0.00030 0.68013 5 C 1 S Ryd( 5S) 0.00000 23.34929 6 C 1 px Val( 2p) 1.13042 -0.11209 7 C 1 px Ryd( 4p) 0.00138 0.44377 8 C 1 px Ryd( 3p) 0.00032 0.30286 9 C 1 px Ryd( 5p) 0.00009 3.06677 10 C 1 py Val( 2p) 1.14092 -0.11391 11 C 1 py Ryd( 4p) 0.00261 0.46277 12 C 1 py Ryd( 3p) 0.00020 0.29505 13 C 1 py Ryd( 5p) 0.00010 3.08484 14 C 1 pz Val( 2p) 1.21923 -0.10935 15 C 1 pz Ryd( 4p) 0.00172 0.45370 16 C 1 pz Ryd( 3p) 0.00025 0.28884 17 C 1 pz Ryd( 5p) 0.00000 3.12172 18 C 1 dxy Ryd( 3d) 0.00142 1.87338 19 C 1 dxy Ryd( 4d) 0.00002 2.92179 20 C 1 dxz Ryd( 3d) 0.00157 1.85235 21 C 1 dxz Ryd( 4d) 0.00005 2.92698 22 C 1 dyz Ryd( 3d) 0.00022 1.54287 23 C 1 dyz Ryd( 4d) 0.00012 2.65477 24 C 1 dx2y2 Ryd( 3d) 0.00065 1.68365 25 C 1 dx2y2 Ryd( 4d) 0.00007 2.76371 26 C 1 dz2 Ryd( 3d) 0.00148 1.79591 27 C 1 dz2 Ryd( 4d) 0.00002 2.86540 28 C 2 S Cor( 1S) 1.99918 -10.10923 29 C 2 S Val( 2S) 1.12184 -0.34286 30 C 2 S Ryd( 3S) 0.00257 0.39966 31 C 2 S Ryd( 4S) 0.00103 0.83699 32 C 2 S Ryd( 5S) 0.00000 23.47978 33 C 2 px Val( 2p) 1.11272 -0.13478 34 C 2 px Ryd( 4p) 0.00154 0.54591 35 C 2 px Ryd( 3p) 0.00018 0.49518 36 C 2 px Ryd( 5p) 0.00008 2.84786 37 C 2 py Val( 2p) 0.92751 -0.17669 38 C 2 py Ryd( 4p) 0.00223 0.64365 39 C 2 py Ryd( 3p) 0.00123 0.48575 40 C 2 py Ryd( 5p) 0.00007 2.61603 41 C 2 pz Val( 2p) 1.21918 -0.12396 42 C 2 pz Ryd( 4p) 0.00157 0.57127 43 C 2 pz Ryd( 3p) 0.00042 0.54336 44 C 2 pz Ryd( 5p) 0.00009 2.78825 45 C 2 dxy Ryd( 3d) 0.00239 1.30276 46 C 2 dxy Ryd( 4d) 0.00008 3.33550 47 C 2 dxz Ryd( 3d) 0.00211 1.29397 48 C 2 dxz Ryd( 4d) 0.00014 3.45269 49 C 2 dyz Ryd( 3d) 0.00126 0.98836 50 C 2 dyz Ryd( 4d) 0.00008 3.10760 51 C 2 dx2y2 Ryd( 3d) 0.00175 1.12311 52 C 2 dx2y2 Ryd( 4d) 0.00015 3.26967 53 C 2 dz2 Ryd( 3d) 0.00258 1.20816 54 C 2 dz2 Ryd( 4d) 0.00009 3.33356 55 Br 3 S Cor( 1S) 2.00000 -481.56682 56 Br 3 S Cor( 2S) 2.00000 -60.63671 57 Br 3 S Cor( 3S) 1.99986 -11.40960 58 Br 3 S Val( 4S) 1.89643 -0.99528 59 Br 3 S Ryd( 6S) 0.00207 0.88612 60 Br 3 S Ryd( 5S) 0.00053 0.30966 61 Br 3 S Ryd( 7S) 0.00000 14.90436 62 Br 3 S Ryd( 8S) 0.00000 95.96133 63 Br 3 S Ryd( 9S) 0.00000 964.23745 64 Br 3 px Cor( 2p) 2.00000 -56.06940 65 Br 3 px Cor( 3p) 1.99998 -6.69419 66 Br 3 px Val( 4p) 1.90165 -0.28319 67 Br 3 px Ryd( 6p) 0.00125 0.40090 68 Br 3 px Ryd( 5p) 0.00018 0.30256 69 Br 3 px Ryd( 7p) 0.00001 3.45686 70 Br 3 px Ryd( 8p) 0.00000 11.13094 71 Br 3 px Ryd( 9p) 0.00000 284.64208 72 Br 3 py Cor( 2p) 2.00000 -56.07237 73 Br 3 py Cor( 3p) 1.99993 -6.70206 74 Br 3 py Val( 4p) 1.24506 -0.24534 75 Br 3 py Ryd( 6p) 0.00309 0.40129 76 Br 3 py Ryd( 5p) 0.00031 0.27978 77 Br 3 py Ryd( 7p) 0.00001 3.80459 78 Br 3 py Ryd( 8p) 0.00000 11.01874 79 Br 3 py Ryd( 9p) 0.00000 284.64737 80 Br 3 pz Cor( 2p) 2.00000 -56.06902 81 Br 3 pz Cor( 3p) 1.99999 -6.69317 82 Br 3 pz Val( 4p) 1.98315 -0.28855 83 Br 3 pz Ryd( 6p) 0.00103 0.38201 84 Br 3 pz Ryd( 5p) 0.00012 0.30124 85 Br 3 pz Ryd( 7p) 0.00000 3.38802 86 Br 3 pz Ryd( 8p) 0.00000 11.14952 87 Br 3 pz Ryd( 9p) 0.00000 284.64184 88 Br 3 dxy Cor( 3d) 1.99990 -2.61390 89 Br 3 dxy Ryd( 4d) 0.00126 0.90884 90 Br 3 dxy Ryd( 5d) 0.00002 2.03328 91 Br 3 dxy Ryd( 6d) 0.00000 6.02631 92 Br 3 dxz Cor( 3d) 1.99999 -2.60512 93 Br 3 dxz Ryd( 4d) 0.00033 0.67865 94 Br 3 dxz Ryd( 5d) 0.00006 1.75636 95 Br 3 dxz Ryd( 6d) 0.00000 6.01915 96 Br 3 dyz Cor( 3d) 1.99996 -2.61295 97 Br 3 dyz Ryd( 4d) 0.00073 0.81091 98 Br 3 dyz Ryd( 5d) 0.00001 1.96330 99 Br 3 dyz Ryd( 6d) 0.00000 6.00423 100 Br 3 dx2y2 Cor( 3d) 1.99986 -2.61386 101 Br 3 dx2y2 Ryd( 4d) 0.00189 0.95108 102 Br 3 dx2y2 Ryd( 5d) 0.00001 2.03235 103 Br 3 dx2y2 Ryd( 6d) 0.00000 6.03553 104 Br 3 dz2 Cor( 3d) 1.99992 -2.60736 105 Br 3 dz2 Ryd( 4d) 0.00076 0.79211 106 Br 3 dz2 Ryd( 5d) 0.00002 1.88819 107 Br 3 dz2 Ryd( 6d) 0.00000 6.03090 108 H 4 S Val( 1S) 0.79278 0.01649 109 H 4 S Ryd( 2S) 0.00153 0.51705 110 H 4 S Ryd( 3S) 0.00014 2.24742 111 H 4 px Ryd( 2p) 0.00016 2.26862 112 H 4 py Ryd( 2p) 0.00016 1.93970 113 H 4 pz Ryd( 2p) 0.00025 2.49612 114 H 5 S Val( 1S) 0.79278 0.01649 115 H 5 S Ryd( 2S) 0.00153 0.51705 116 H 5 S Ryd( 3S) 0.00014 2.24742 117 H 5 px Ryd( 2p) 0.00016 2.26862 118 H 5 py Ryd( 2p) 0.00016 1.93970 119 H 5 pz Ryd( 2p) 0.00025 2.49612 120 H 6 S Val( 1S) 0.79001 0.01374 121 H 6 S Ryd( 2S) 0.00080 0.73445 122 H 6 S Ryd( 3S) 0.00009 1.98822 123 H 6 px Ryd( 2p) 0.00010 2.07074 124 H 6 py Ryd( 2p) 0.00025 2.70326 125 H 6 pz Ryd( 2p) 0.00010 1.90403 126 H 7 S Val( 1S) 0.78894 0.02529 127 H 7 S Ryd( 2S) 0.00099 0.69227 128 H 7 S Ryd( 3S) 0.00011 2.05769 129 H 7 px Ryd( 2p) 0.00017 2.25830 130 H 7 py Ryd( 2p) 0.00011 1.98238 131 H 7 pz Ryd( 2p) 0.00019 2.49588 132 H 8 S Val( 1S) 0.78894 0.02529 133 H 8 S Ryd( 2S) 0.00099 0.69227 134 H 8 S Ryd( 3S) 0.00011 2.05769 135 H 8 px Ryd( 2p) 0.00017 2.25830 136 H 8 py Ryd( 2p) 0.00011 1.98238 137 H 8 pz Ryd( 2p) 0.00019 2.49588 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom Br 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.59617 1.99934 4.58210 0.01474 6.59617 C 2 -0.40205 1.99918 4.38125 0.02162 6.40205 Br 3 -0.03939 27.99939 7.02629 0.01371 35.03939 H 4 0.20498 0.00000 0.79278 0.00224 0.79502 H 5 0.20498 0.00000 0.79278 0.00224 0.79502 H 6 0.20866 0.00000 0.79001 0.00133 0.79134 H 7 0.20950 0.00000 0.78894 0.00156 0.79050 H 8 0.20950 0.00000 0.78894 0.00156 0.79050 ======================================================================= * Total * -0.00000 31.99791 19.94308 0.05901 52.00000 Natural Population -------------------------------------------------------- Core 31.99791 ( 99.9935% of 32) Valence 19.94308 ( 99.7154% of 20) Natural Minimal Basis 51.94099 ( 99.8865% of 52) Natural Rydberg Basis 0.05901 ( 0.1135% of 52) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.09)2p( 3.49)3d( 0.01)4p( 0.01) C 2 [core]2S( 1.12)2p( 3.26)3d( 0.01)4p( 0.01) Br 3 [core]4S( 1.90)4p( 5.13)6p( 0.01) H 4 1S( 0.79) H 5 1S( 0.79) H 6 1S( 0.79) H 7 1S( 0.79) H 8 1S( 0.79) 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 51.87113 0.12887 16 7 0 3 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 31.99791 ( 99.993% of 32) Valence Lewis 19.87322 ( 99.366% of 20) ================== ============================ Total Lewis 51.87113 ( 99.752% of 52) ----------------------------------------------------- Valence non-Lewis 0.10084 ( 0.194% of 52) Rydberg non-Lewis 0.02803 ( 0.054% of 52) ================== ============================ Total non-Lewis 0.12887 ( 0.248% of 52) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99691) BD ( 1) C 1 - C 2 ( 48.97%) 0.6998* C 1 s( 29.45%)p 2.39( 70.43%)d 0.00( 0.12%) 0.0001 0.5416 -0.0327 0.0069 0.0002 0.6379 -0.0223 -0.0103 -0.0012 0.5444 -0.0173 -0.0092 -0.0010 -0.0000 -0.0000 -0.0000 -0.0000 0.0284 -0.0012 0.0000 0.0000 -0.0000 0.0000 0.0072 -0.0022 -0.0180 0.0014 ( 51.03%) 0.7144* C 2 s( 32.93%)p 2.03( 66.95%)d 0.00( 0.12%) 0.0001 0.5732 -0.0206 -0.0190 0.0001 -0.6571 0.0083 -0.0046 -0.0044 -0.4869 0.0197 -0.0075 -0.0024 0.0000 -0.0000 0.0000 0.0000 0.0251 0.0055 -0.0000 0.0000 0.0000 -0.0000 0.0104 -0.0005 -0.0215 0.0007 2. (1.97263) BD ( 1) C 1 - H 6 ( 60.24%) 0.7762* C 1 s( 23.11%)p 3.32( 76.77%)d 0.00( 0.11%) 0.0002 -0.4807 -0.0075 0.0028 0.0002 -0.2968 -0.0165 0.0013 0.0003 0.8242 0.0024 0.0054 0.0005 0.0000 0.0000 0.0000 0.0000 0.0216 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0172 0.0024 0.0188 -0.0019 ( 39.76%) 0.6305* H 6 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0011 -0.0002 0.0029 -0.0153 0.0000 3. (1.98848) BD ( 1) C 1 - H 7 ( 60.57%) 0.7783* C 1 s( 23.78%)p 3.20( 76.11%)d 0.00( 0.10%) -0.0000 -0.4876 -0.0109 0.0015 0.0000 0.5009 -0.0059 0.0018 0.0005 -0.1037 -0.0118 -0.0001 0.0000 -0.7065 -0.0134 -0.0015 -0.0004 0.0028 0.0021 0.0249 0.0010 -0.0088 0.0019 -0.0061 -0.0013 -0.0172 -0.0005 ( 39.43%) 0.6279* H 7 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0014 0.0000 -0.0097 0.0012 0.0117 4. (1.98848) BD ( 1) C 1 - H 8 ( 60.57%) 0.7783* C 1 s( 23.78%)p 3.20( 76.11%)d 0.00( 0.10%) -0.0000 -0.4876 -0.0109 0.0015 0.0000 0.5009 -0.0059 0.0018 0.0005 -0.1037 -0.0118 -0.0001 0.0000 0.7065 0.0134 0.0015 0.0004 0.0028 0.0021 -0.0249 -0.0010 0.0088 -0.0019 -0.0061 -0.0013 -0.0172 -0.0005 ( 39.43%) 0.6279* H 8 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0014 0.0000 -0.0097 0.0012 -0.0117 5. (1.98807) BD ( 1) C 2 -Br 3 ( 46.71%) 0.6834* C 2 s( 16.53%)p 5.03( 83.13%)d 0.02( 0.35%) 0.0001 0.4049 -0.0283 0.0224 -0.0006 -0.2877 -0.0223 -0.0018 0.0001 0.8642 0.0102 0.0316 -0.0025 -0.0000 0.0000 -0.0000 -0.0000 -0.0278 0.0033 0.0000 -0.0000 -0.0000 0.0000 -0.0375 0.0054 -0.0345 0.0072 ( 53.29%) 0.7300*Br 3 s( 11.14%)p 7.95( 88.57%)d 0.03( 0.29%) 0.0000 0.0000 0.0001 0.3311 -0.0422 0.0033 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.2938 -0.0164 -0.0022 0.0011 0.0002 -0.0000 -0.0000 -0.0001 -0.8925 0.0497 0.0058 -0.0003 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0266 0.0002 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0384 -0.0004 -0.0006 0.0000 -0.0260 -0.0007 -0.0006 6. (1.98808) BD ( 1) C 2 - H 4 ( 60.65%) 0.7788* C 2 s( 25.38%)p 2.93( 74.49%)d 0.01( 0.13%) -0.0000 0.5034 0.0198 0.0010 0.0002 0.4904 -0.0061 -0.0074 -0.0018 -0.0713 -0.0022 0.0010 -0.0011 0.7064 0.0043 -0.0129 0.0012 -0.0025 -0.0013 0.0281 0.0061 -0.0027 -0.0018 0.0046 0.0047 0.0204 0.0033 ( 39.35%) 0.6273* H 4 s( 99.97%)p 0.00( 0.03%) 0.9998 -0.0040 -0.0001 -0.0095 -0.0015 -0.0147 7. (1.98808) BD ( 1) C 2 - H 5 ( 60.65%) 0.7788* C 2 s( 25.38%)p 2.93( 74.49%)d 0.01( 0.13%) -0.0000 0.5034 0.0198 0.0010 0.0002 0.4904 -0.0061 -0.0074 -0.0018 -0.0713 -0.0022 0.0010 -0.0011 -0.7064 -0.0043 0.0129 -0.0012 -0.0025 -0.0013 -0.0281 -0.0061 0.0027 0.0018 0.0046 0.0047 0.0204 0.0033 ( 39.35%) 0.6273* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 -0.0040 -0.0001 -0.0095 -0.0015 0.0147 8. (1.99934) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 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 9. (1.99918) CR ( 1) C 2 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 -0.0001 -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 10. (2.00000) CR ( 1)Br 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 2)Br 3 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 12. (1.99986) CR ( 3)Br 3 s(100.00%)p 0.00( 0.00%) -0.0000 -0.0000 1.0000 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 0.0002 -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 13. (2.00000) CR ( 4)Br 3 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 14. (1.99998) CR ( 5)Br 3 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 0.0001 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 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (2.00000) CR ( 6)Br 3 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 16. (1.99993) CR ( 7)Br 3 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 -0.0001 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 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 17. (2.00000) CR ( 8)Br 3 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 18. (1.99999) CR ( 9)Br 3 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 19. (1.99990) CR (10)Br 3 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 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 20. (1.99999) CR (11)Br 3 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 0.0001 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 21. (1.99996) CR (12)Br 3 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 -0.0001 -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 22. (1.99986) CR (13)Br 3 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 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 23. (1.99992) CR (14)Br 3 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 24. (1.99815) LP ( 1)Br 3 s( 88.27%)p 0.13( 11.73%)d 0.00( 0.00%) -0.0000 -0.0000 -0.0001 0.9395 0.0079 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.1901 0.0018 0.0008 0.0003 0.0000 -0.0000 0.0000 0.0001 0.2847 -0.0117 -0.0025 -0.0012 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0021 0.0004 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0018 0.0007 0.0003 0.0000 0.0014 0.0004 0.0002 25. (1.98378) LP ( 2)Br 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0001 0.9998 0.0156 0.0024 0.0007 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0000 0.0019 0.0001 0.0001 -0.0078 -0.0002 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.98056) LP ( 3)Br 3 s( 0.75%)p99.99( 99.25%)d 0.01( 0.01%) -0.0000 0.0000 -0.0001 0.0864 0.0001 -0.0011 -0.0003 -0.0000 -0.0000 0.0000 -0.0001 0.9363 0.0141 0.0014 -0.0002 -0.0001 0.0000 -0.0000 0.0001 0.3401 0.0020 0.0025 -0.0011 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0061 -0.0009 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0059 0.0001 -0.0003 0.0000 -0.0008 0.0010 0.0000 27. (0.00343) RY*( 1) C 1 s( 25.48%)p 2.80( 71.47%)d 0.12( 3.05%) -0.0000 0.0037 0.4719 0.1790 0.0077 0.0314 -0.2422 0.2234 -0.0279 0.0045 0.7656 0.1340 0.0128 0.0000 0.0000 0.0000 0.0000 0.0337 -0.0232 -0.0000 -0.0000 0.0000 -0.0000 0.1184 0.1116 0.0305 0.0383 28. (0.00182) RY*( 2) C 1 s( 0.00%)p 1.00( 87.04%)d 0.15( 12.96%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0253 0.8603 -0.3589 0.0271 -0.0000 -0.0000 -0.2174 -0.1492 0.0958 -0.2256 0.0000 0.0000 0.0000 0.0000 29. (0.00044) RY*( 3) C 1 s( 9.27%)p 9.51( 88.08%)d 0.29( 2.65%) -0.0000 -0.0014 0.1647 0.2521 -0.0444 0.0165 0.7125 0.1008 -0.4150 0.0210 0.0601 -0.1202 -0.4148 0.0000 0.0000 0.0000 0.0000 0.0177 -0.0307 -0.0000 -0.0000 0.0000 -0.0000 -0.1128 0.0371 0.0628 -0.0848 30. (0.00027) RY*( 4) C 1 s( 10.77%)p 3.01( 32.40%)d 5.28( 56.83%) 0.0000 -0.0033 -0.0183 0.3272 -0.0172 -0.0257 -0.3484 -0.2039 0.0358 0.0055 0.0304 -0.2665 -0.2951 -0.0000 -0.0000 -0.0000 -0.0000 -0.0552 -0.0283 0.0000 0.0000 -0.0000 0.0000 -0.6392 0.1293 -0.3654 0.0759 31. (0.00020) RY*( 5) C 1 s( 34.84%)p 1.36( 47.39%)d 0.51( 17.78%) 0.0000 0.0036 -0.0914 0.5831 -0.0047 -0.0173 -0.2787 0.4277 -0.1386 -0.0279 -0.3854 0.2077 -0.0358 -0.0000 -0.0000 -0.0000 -0.0000 0.3627 -0.0978 0.0000 0.0000 -0.0000 0.0000 0.1688 0.0543 0.0529 -0.0493 32. (0.00009) RY*( 6) C 1 s( 0.00%)p 1.00( 20.96%)d 3.77( 79.04%) 33. (0.00000) RY*( 7) C 1 s( 99.80%)p 0.00( 0.17%)d 0.00( 0.04%) 34. (0.00000) RY*( 8) C 1 s( 0.20%)p99.99( 87.59%)d59.99( 12.20%) 35. (0.00000) RY*( 9) C 1 s( 9.77%)p 8.29( 81.07%)d 0.94( 9.15%) 36. (0.00000) RY*(10) C 1 s( 66.33%)p 0.41( 27.29%)d 0.10( 6.37%) 37. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00( 69.11%)d 0.45( 30.89%) 38. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 39. (0.00000) RY*(13) C 1 s( 5.29%)p 1.38( 7.30%)d16.52( 87.41%) 40. (0.00000) RY*(14) C 1 s( 0.65%)p 0.65( 0.42%)d99.99( 98.93%) 41. (0.00000) RY*(15) C 1 s( 23.03%)p 2.61( 60.14%)d 0.73( 16.83%) 42. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 5.92%)d15.88( 94.08%) 43. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 12.14%)d 7.24( 87.86%) 44. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 5.13%)d18.51( 94.87%) 45. (0.00000) RY*(19) C 1 s( 12.10%)p 7.26( 87.83%)d 0.01( 0.07%) 46. (0.00000) RY*(20) C 1 s( 1.31%)p 1.17( 1.53%)d74.16( 97.16%) 47. (0.00000) RY*(21) C 1 s( 0.98%)p 6.48( 6.34%)d94.68( 92.68%) 48. (0.00000) RY*(22) C 1 s( 0.05%)p27.45( 1.41%)d99.99( 98.54%) 49. (0.00347) RY*( 1) C 2 s( 7.28%)p 8.26( 60.10%)d 4.48( 32.63%) -0.0000 0.0042 0.2510 0.0987 -0.0021 -0.0334 -0.4409 0.0121 0.0650 -0.0253 -0.6024 0.1902 0.0372 0.0000 0.0000 -0.0000 -0.0000 -0.5296 0.0799 0.0000 0.0000 -0.0000 -0.0000 0.1869 -0.0018 0.0651 0.0159 50. (0.00242) RY*( 2) C 2 s( 0.00%)p 1.00( 52.76%)d 0.90( 47.24%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0038 0.7251 0.0425 0.0053 0.0000 -0.0000 -0.1359 0.0391 0.6689 -0.0705 -0.0000 0.0000 0.0000 0.0000 51. (0.00129) RY*( 3) C 2 s( 2.84%)p24.73( 70.26%)d 9.46( 26.90%) 0.0000 -0.0182 -0.1013 0.1326 -0.0157 0.0233 -0.4657 -0.0454 -0.0898 -0.0537 0.5558 0.3880 0.1132 -0.0000 -0.0000 0.0000 -0.0000 -0.2631 0.0589 -0.0000 -0.0000 0.0000 0.0000 -0.3179 -0.1994 -0.2355 0.0032 52. (0.00092) RY*( 4) C 2 s( 0.00%)p 1.00( 38.90%)d 1.57( 61.10%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0316 -0.5207 0.1556 -0.3043 -0.0000 0.0000 -0.5505 -0.2459 0.4337 -0.2436 -0.0000 0.0000 0.0000 0.0000 53. (0.00073) RY*( 5) C 2 s( 44.84%)p 0.63( 28.36%)d 0.60( 26.80%) -0.0000 -0.0001 0.6030 0.2912 0.0023 -0.0351 0.0367 -0.0909 0.0856 0.0244 0.4931 -0.0998 -0.1079 0.0000 0.0000 -0.0000 -0.0000 -0.1127 -0.0526 0.0000 0.0000 -0.0000 -0.0000 0.4278 0.0410 0.2553 -0.0520 54. (0.00040) RY*( 6) C 2 s( 39.64%)p 0.53( 21.10%)d 0.99( 39.26%) -0.0000 -0.0008 0.5421 -0.3094 -0.0828 -0.0177 -0.3447 -0.0181 0.2124 0.0146 -0.0635 -0.0244 0.2040 0.0000 0.0000 -0.0000 -0.0000 0.4625 0.0372 0.0000 0.0000 -0.0000 -0.0000 -0.3848 0.0697 0.0566 -0.1453 55. (0.00011) RY*( 7) C 2 s( 41.47%)p 0.99( 41.20%)d 0.42( 17.33%) 0.0000 -0.0018 -0.1788 0.6170 0.0455 -0.0059 -0.4379 -0.1034 -0.2071 -0.0081 -0.1292 -0.3449 -0.1759 -0.0000 -0.0000 0.0000 -0.0000 0.3361 -0.1484 -0.0000 -0.0000 0.0000 0.0000 -0.1124 0.0110 0.1597 0.0062 56. (0.00004) RY*( 8) C 2 s( 16.78%)p 2.03( 34.03%)d 2.93( 49.19%) 57. (0.00000) RY*( 9) C 2 s( 9.58%)p 8.89( 85.22%)d 0.54( 5.20%) 58. (0.00001) RY*(10) C 2 s( 3.38%)p27.83( 94.11%)d 0.74( 2.51%) 59. (0.00000) RY*(11) C 2 s( 0.00%)p 1.00( 96.35%)d 0.04( 3.65%) 60. (0.00000) RY*(12) C 2 s( 0.00%)p 1.00( 82.75%)d 0.21( 17.25%) 61. (0.00000) RY*(13) C 2 s( 14.43%)p 5.89( 85.05%)d 0.04( 0.51%) 62. (0.00000) RY*(14) C 2 s( 1.22%)p 1.08( 1.32%)d79.75( 97.46%) 63. (0.00000) RY*(15) C 2 s( 0.00%)p 1.00( 25.34%)d 2.95( 74.66%) 64. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 2.70%)d36.07( 97.30%) 65. (0.00000) RY*(17) C 2 s( 99.56%)p 0.00( 0.15%)d 0.00( 0.28%) 66. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 1.38%)d71.45( 98.62%) 67. (0.00001) RY*(19) C 2 s( 15.01%)p 4.50( 67.49%)d 1.17( 17.50%) 68. (0.00000) RY*(20) C 2 s( 2.25%)p 2.44( 5.48%)d40.99( 92.27%) 69. (0.00000) RY*(21) C 2 s( 0.44%)p 8.74( 3.82%)d99.99( 95.75%) 70. (0.00000) RY*(22) C 2 s( 1.05%)p 2.95( 3.10%)d91.24( 95.85%) 71. (0.00175) RY*( 1)Br 3 s( 16.78%)p 2.96( 49.73%)d 2.00( 33.49%) -0.0000 0.0000 0.0000 -0.0001 0.1221 0.3910 0.0049 -0.0002 -0.0001 -0.0000 -0.0000 0.0055 -0.5603 0.2909 0.0174 -0.0043 0.0002 0.0000 -0.0000 -0.0026 -0.1225 -0.2882 0.0145 -0.0067 0.0006 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.4696 -0.0707 0.0139 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.3146 -0.0296 -0.0018 -0.0000 0.0523 -0.0814 0.0036 72. (0.00153) RY*( 2)Br 3 s( 0.00%)p 1.00( 41.79%)d 1.39( 58.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0041 0.5953 -0.2518 0.0059 0.0114 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.4222 0.1333 0.0135 0.0000 0.6171 0.0674 -0.0205 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 73. (0.00081) RY*( 3)Br 3 s( 30.72%)p 1.48( 45.58%)d 0.77( 23.70%) 0.0000 0.0000 -0.0000 -0.0097 -0.0715 0.5495 -0.0060 0.0014 0.0001 0.0000 0.0000 -0.0160 0.1366 0.0253 0.0028 0.0020 -0.0004 -0.0000 -0.0000 0.0480 0.5902 -0.2923 -0.0032 -0.0126 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0738 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.3883 -0.0857 0.0053 -0.0000 -0.2657 -0.0236 0.0057 74. (0.00016) RY*( 4)Br 3 s( 24.24%)p 1.46( 35.38%)d 1.67( 40.37%) -0.0000 -0.0000 0.0000 0.0123 0.3615 0.3338 -0.0127 -0.0048 -0.0003 -0.0000 -0.0000 0.0221 0.1477 -0.2879 -0.0399 -0.0076 0.0005 0.0000 0.0000 -0.0574 -0.2943 -0.3957 -0.0009 -0.0212 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.5429 -0.0709 -0.0213 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2474 -0.0680 -0.0029 0.0000 0.1918 -0.0296 -0.0006 75. (0.00013) RY*( 5)Br 3 s( 0.00%)p 1.00( 8.65%)d10.56( 91.35%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0056 -0.0228 -0.2924 -0.0117 -0.0178 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6545 -0.4648 -0.0187 -0.0000 0.4738 -0.2090 -0.0226 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. (0.00004) RY*( 6)Br 3 s( 13.13%)p 2.53( 33.23%)d 4.08( 53.64%) 77. (0.00001) RY*( 7)Br 3 s( 23.35%)p 1.62( 37.93%)d 1.66( 38.72%) 78. (0.00000) RY*( 8)Br 3 s( 0.62%)p99.99( 93.43%)d 9.62( 5.95%) 79. (0.00000) RY*( 9)Br 3 s( 0.12%)p99.99( 99.71%)d 1.43( 0.17%) 80. (0.00000) RY*(10)Br 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 81. (0.00000) RY*(11)Br 3 s( 98.10%)p 0.01( 1.02%)d 0.01( 0.88%) 82. (0.00000) RY*(12)Br 3 s( 21.65%)p 2.52( 54.64%)d 1.10( 23.71%) 83. (0.00001) RY*(13)Br 3 s( 1.74%)p53.95( 93.76%)d 2.59( 4.50%) 84. (0.00000) RY*(14)Br 3 s( 0.23%)p99.99( 98.93%)d 3.60( 0.84%) 85. (0.00000) RY*(15)Br 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 86. (0.00000) RY*(16)Br 3 s( 99.85%)p 0.00( 0.09%)d 0.00( 0.06%) 87. (0.00000) RY*(17)Br 3 s( 0.00%)p 1.00( 92.34%)d 0.08( 7.66%) 88. (0.00000) RY*(18)Br 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 89. (0.00000) RY*(19)Br 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 90. (0.00000) RY*(20)Br 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 91. (0.00000) RY*(21)Br 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 92. (0.00000) RY*(22)Br 3 s( 1.39%)p 1.74( 2.41%)d69.35( 96.20%) 93. (0.00000) RY*(23)Br 3 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 94. (0.00000) RY*(24)Br 3 s( 0.00%)p 1.00( 55.80%)d 0.79( 44.20%) 95. (0.00000) RY*(25)Br 3 s( 0.00%)p 1.00( 1.39%)d70.74( 98.61%) 96. (0.00000) RY*(26)Br 3 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 97. (0.00000) RY*(27)Br 3 s( 59.79%)p 0.26( 15.40%)d 0.41( 24.81%) 98. (0.00000) RY*(28)Br 3 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 99. (0.00000) RY*(29)Br 3 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 100. (0.00000) RY*(30)Br 3 s( 5.21%)p 9.85( 51.26%)d 8.36( 43.53%) 101. (0.00000) RY*(31)Br 3 s( 1.28%)p 4.42( 5.68%)d72.41( 93.04%) 102. (0.00000) RY*(32)Br 3 s( 0.01%)p 1.00( 0.05%)d99.99( 99.94%) 103. (0.00000) RY*(33)Br 3 s( 0.51%)p99.99( 81.21%)d35.70( 18.28%) 104. (0.00000) RY*(34)Br 3 s( 1.12%)p 0.85( 0.95%)d87.56( 97.93%) 105. (0.00000) RY*(35)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00( 99.99%) 106. (0.00161) RY*( 1) H 4 s( 95.56%)p 0.05( 4.44%) 0.0054 0.9776 -0.0007 0.1584 -0.1379 0.0167 107. (0.00019) RY*( 2) H 4 s( 52.81%)p 0.89( 47.19%) 0.0004 -0.0279 0.7262 -0.3198 -0.5334 0.2918 108. (0.00011) RY*( 3) H 4 s( 26.78%)p 2.73( 73.22%) 0.0040 0.1251 0.5021 -0.0699 0.8289 0.2008 109. (0.00006) RY*( 4) H 4 s( 19.23%)p 4.20( 80.77%) 110. (0.00004) RY*( 5) H 4 s( 5.65%)p16.69( 94.35%) 111. (0.00161) RY*( 1) H 5 s( 95.56%)p 0.05( 4.44%) 0.0054 0.9776 -0.0007 0.1584 -0.1379 -0.0167 112. (0.00019) RY*( 2) H 5 s( 52.81%)p 0.89( 47.19%) 0.0004 -0.0279 0.7262 -0.3198 -0.5334 -0.2918 113. (0.00011) RY*( 3) H 5 s( 26.78%)p 2.73( 73.22%) 0.0040 0.1251 0.5021 -0.0699 0.8289 -0.2008 114. (0.00006) RY*( 4) H 5 s( 19.23%)p 4.20( 80.77%) 115. (0.00004) RY*( 5) H 5 s( 5.65%)p16.69( 94.35%) 116. (0.00083) RY*( 1) H 6 s( 96.48%)p 0.04( 3.52%) -0.0039 0.9822 0.0007 0.0120 0.1872 0.0000 117. (0.00014) RY*( 2) H 6 s( 47.92%)p 1.09( 52.08%) 0.0009 -0.0226 0.6919 0.7183 0.0699 0.0000 118. (0.00010) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 119. (0.00005) RY*( 4) H 6 s( 46.42%)p 1.15( 53.58%) 120. (0.00002) RY*( 5) H 6 s( 9.20%)p 9.87( 90.80%) 121. (0.00101) RY*( 1) H 7 s( 98.11%)p 0.02( 1.89%) -0.0029 0.9905 0.0045 0.1072 0.0723 -0.0462 122. (0.00016) RY*( 2) H 7 s( 49.70%)p 1.01( 50.30%) 0.0011 -0.0617 0.7023 0.4139 0.4315 0.3814 123. (0.00010) RY*( 3) H 7 s( 0.10%)p99.99( 99.90%) -0.0020 0.0202 0.0248 0.4956 -0.8034 0.3286 124. (0.00006) RY*( 4) H 7 s( 39.18%)p 1.55( 60.82%) 125. (0.00005) RY*( 5) H 7 s( 12.93%)p 6.74( 87.07%) 126. (0.00101) RY*( 1) H 8 s( 98.11%)p 0.02( 1.89%) -0.0029 0.9905 0.0045 0.1072 0.0723 0.0462 127. (0.00016) RY*( 2) H 8 s( 49.70%)p 1.01( 50.30%) 0.0011 -0.0617 0.7023 0.4139 0.4315 -0.3814 128. (0.00010) RY*( 3) H 8 s( 0.10%)p99.99( 99.90%) -0.0020 0.0202 0.0248 0.4956 -0.8034 -0.3286 129. (0.00006) RY*( 4) H 8 s( 39.18%)p 1.55( 60.82%) 130. (0.00005) RY*( 5) H 8 s( 12.93%)p 6.74( 87.07%) 131. (0.00946) BD*( 1) C 1 - C 2 ( 51.03%) 0.7144* C 1 s( 29.45%)p 2.39( 70.43%)d 0.00( 0.12%) 0.0001 0.5416 -0.0327 0.0069 0.0002 0.6379 -0.0223 -0.0103 -0.0012 0.5444 -0.0173 -0.0092 -0.0010 -0.0000 -0.0000 -0.0000 -0.0000 0.0284 -0.0012 0.0000 0.0000 -0.0000 0.0000 0.0072 -0.0022 -0.0180 0.0014 ( 48.97%) -0.6998* C 2 s( 32.93%)p 2.03( 66.95%)d 0.00( 0.12%) 0.0001 0.5732 -0.0206 -0.0190 0.0001 -0.6571 0.0083 -0.0046 -0.0044 -0.4869 0.0197 -0.0075 -0.0024 0.0000 -0.0000 0.0000 0.0000 0.0251 0.0055 -0.0000 0.0000 0.0000 -0.0000 0.0104 -0.0005 -0.0215 0.0007 132. (0.00987) BD*( 1) C 1 - H 6 ( 39.76%) 0.6305* C 1 s( 23.11%)p 3.32( 76.77%)d 0.00( 0.11%) -0.0002 0.4807 0.0075 -0.0028 -0.0002 0.2968 0.0165 -0.0013 -0.0003 -0.8242 -0.0024 -0.0054 -0.0005 -0.0000 -0.0000 -0.0000 -0.0000 -0.0216 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0172 -0.0024 -0.0188 0.0019 ( 60.24%) -0.7762* H 6 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0011 0.0002 -0.0029 0.0153 -0.0000 133. (0.00844) BD*( 1) C 1 - H 7 ( 39.43%) 0.6279* C 1 s( 23.78%)p 3.20( 76.11%)d 0.00( 0.10%) 0.0000 0.4876 0.0109 -0.0015 -0.0000 -0.5009 0.0059 -0.0018 -0.0005 0.1037 0.0118 0.0001 -0.0000 0.7065 0.0134 0.0015 0.0004 -0.0028 -0.0021 -0.0249 -0.0010 0.0088 -0.0019 0.0061 0.0013 0.0172 0.0005 ( 60.57%) -0.7783* H 7 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0014 -0.0000 0.0097 -0.0012 -0.0117 134. (0.00844) BD*( 1) C 1 - H 8 ( 39.43%) 0.6279* C 1 s( 23.78%)p 3.20( 76.11%)d 0.00( 0.10%) 0.0000 0.4876 0.0109 -0.0015 -0.0000 -0.5009 0.0059 -0.0018 -0.0005 0.1037 0.0118 0.0001 -0.0000 -0.7065 -0.0134 -0.0015 -0.0004 -0.0028 -0.0021 0.0249 0.0010 -0.0088 0.0019 0.0061 0.0013 0.0172 0.0005 ( 60.57%) -0.7783* H 8 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0014 -0.0000 0.0097 -0.0012 0.0117 135. (0.02901) BD*( 1) C 2 -Br 3 ( 53.29%) 0.7300* C 2 s( 16.53%)p 5.03( 83.13%)d 0.02( 0.35%) 0.0001 0.4049 -0.0283 0.0224 -0.0006 -0.2877 -0.0223 -0.0018 0.0001 0.8642 0.0102 0.0316 -0.0025 -0.0000 0.0000 -0.0000 -0.0000 -0.0278 0.0033 0.0000 -0.0000 -0.0000 0.0000 -0.0375 0.0054 -0.0345 0.0072 ( 46.71%) -0.6834*Br 3 s( 11.14%)p 7.95( 88.57%)d 0.03( 0.29%) 0.0000 0.0000 0.0001 0.3311 -0.0422 0.0033 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.2938 -0.0164 -0.0022 0.0011 0.0002 -0.0000 -0.0000 -0.0001 -0.8925 0.0497 0.0058 -0.0003 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0266 0.0002 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0384 -0.0004 -0.0006 0.0000 -0.0260 -0.0007 -0.0006 136. (0.01781) BD*( 1) C 2 - H 4 ( 39.35%) 0.6273* C 2 s( 25.38%)p 2.93( 74.49%)d 0.01( 0.13%) 0.0000 -0.5034 -0.0198 -0.0010 -0.0002 -0.4904 0.0061 0.0074 0.0018 0.0713 0.0022 -0.0010 0.0011 -0.7064 -0.0043 0.0129 -0.0012 0.0025 0.0013 -0.0281 -0.0061 0.0027 0.0018 -0.0046 -0.0047 -0.0204 -0.0033 ( 60.65%) -0.7788* H 4 s( 99.97%)p 0.00( 0.03%) -0.9998 0.0040 0.0001 0.0095 0.0015 0.0147 137. (0.01781) BD*( 1) C 2 - H 5 ( 39.35%) 0.6273* C 2 s( 25.38%)p 2.93( 74.49%)d 0.01( 0.13%) 0.0000 -0.5034 -0.0198 -0.0010 -0.0002 -0.4904 0.0061 0.0074 0.0018 0.0713 0.0022 -0.0010 0.0011 0.7064 0.0043 -0.0129 0.0012 0.0025 0.0013 0.0281 0.0061 -0.0027 -0.0018 -0.0046 -0.0047 -0.0204 -0.0033 ( 60.65%) -0.7788* H 5 s( 99.97%)p 0.00( 0.03%) -0.9998 0.0040 0.0001 0.0095 0.0015 -0.0147 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 90.0 39.2 90.0 40.5 1.3 90.0 215.9 3.3 5. BD ( 1) C 2 -Br 3 90.0 107.5 90.0 109.0 1.5 -- -- -- 25. LP ( 2)Br 3 -- -- 0.0 0.0 -- -- -- -- 26. LP ( 3)Br 3 -- -- 90.0 19.8 -- -- -- -- 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 2. BD ( 1) C 1 - H 6 /135. BD*( 1) C 2 -Br 3 6.43 0.56 0.053 3. BD ( 1) C 1 - H 7 /137. BD*( 1) C 2 - H 5 2.90 0.90 0.046 4. BD ( 1) C 1 - H 8 /136. BD*( 1) C 2 - H 4 2.90 0.90 0.046 5. BD ( 1) C 2 -Br 3 / 27. RY*( 1) C 1 0.92 1.14 0.029 5. BD ( 1) C 2 -Br 3 /132. BD*( 1) C 1 - H 6 2.40 0.95 0.043 6. BD ( 1) C 2 - H 4 / 28. RY*( 2) C 1 0.68 1.34 0.027 6. BD ( 1) C 2 - H 4 /134. BD*( 1) C 1 - H 8 2.60 0.93 0.044 6. BD ( 1) C 2 - H 4 /135. BD*( 1) C 2 -Br 3 1.03 0.58 0.022 7. BD ( 1) C 2 - H 5 / 28. RY*( 2) C 1 0.68 1.34 0.027 7. BD ( 1) C 2 - H 5 /133. BD*( 1) C 1 - H 7 2.60 0.93 0.044 7. BD ( 1) C 2 - H 5 /135. BD*( 1) C 2 -Br 3 1.03 0.58 0.022 8. CR ( 1) C 1 / 49. RY*( 1) C 2 1.24 10.68 0.103 8. CR ( 1) C 1 / 55. RY*( 7) C 2 0.69 10.84 0.077 9. CR ( 1) C 2 / 29. RY*( 3) C 1 0.62 11.71 0.076 9. CR ( 1) C 2 / 31. RY*( 5) C 1 0.70 10.94 0.078 9. CR ( 1) C 2 /135. BD*( 1) C 2 -Br 3 2.32 10.15 0.138 12. CR ( 3)Br 3 / 53. RY*( 5) C 2 0.73 12.25 0.085 24. LP ( 1)Br 3 / 53. RY*( 5) C 2 0.73 1.78 0.032 25. LP ( 2)Br 3 / 50. RY*( 2) C 2 0.76 0.96 0.024 25. LP ( 2)Br 3 /136. BD*( 1) C 2 - H 4 2.15 0.67 0.034 25. LP ( 2)Br 3 /137. BD*( 1) C 2 - H 5 2.15 0.67 0.034 26. LP ( 3)Br 3 / 49. RY*( 1) C 2 0.72 0.94 0.023 26. LP ( 3)Br 3 /131. BD*( 1) C 1 - C 2 2.64 0.67 0.037 26. LP ( 3)Br 3 /132. BD*( 1) C 1 - H 6 0.90 0.67 0.022 26. LP ( 3)Br 3 /136. BD*( 1) C 2 - H 4 0.64 0.68 0.019 26. LP ( 3)Br 3 /137. BD*( 1) C 2 - H 5 0.64 0.68 0.019 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H5Br) 1. BD ( 1) C 1 - C 2 1.99691 -0.66345 2. BD ( 1) C 1 - H 6 1.97263 -0.51401 135(v) 3. BD ( 1) C 1 - H 7 1.98848 -0.51443 137(v) 4. BD ( 1) C 1 - H 8 1.98848 -0.51443 136(v) 5. BD ( 1) C 2 -Br 3 1.98807 -0.57454 132(v),27(v) 6. BD ( 1) C 2 - H 4 1.98808 -0.53968 134(v),135(g),28(v) 7. BD ( 1) C 2 - H 5 1.98808 -0.53968 133(v),135(g),28(v) 8. CR ( 1) C 1 1.99934 -10.03744 49(v),55(v) 9. CR ( 1) C 2 1.99918 -10.10908 135(g),31(v),29(v) 10. CR ( 1)Br 3 2.00000 -481.56682 11. CR ( 2)Br 3 2.00000 -60.63671 12. CR ( 3)Br 3 1.99986 -11.40980 53(v) 13. CR ( 4)Br 3 2.00000 -56.06940 14. CR ( 5)Br 3 1.99998 -6.69421 15. CR ( 6)Br 3 2.00000 -56.07237 16. CR ( 7)Br 3 1.99993 -6.70201 17. CR ( 8)Br 3 2.00000 -56.06902 18. CR ( 9)Br 3 1.99999 -6.69319 19. CR ( 10)Br 3 1.99990 -2.61390 20. CR ( 11)Br 3 1.99999 -2.60512 21. CR ( 12)Br 3 1.99996 -2.61295 22. CR ( 13)Br 3 1.99986 -2.61386 23. CR ( 14)Br 3 1.99992 -2.60736 24. LP ( 1)Br 3 1.99815 -0.94075 53(v) 25. LP ( 2)Br 3 1.98378 -0.28865 136(v),137(v),50(v) 26. LP ( 3)Br 3 1.98056 -0.29356 131(v),132(r),49(v),136(v) 137(v) 27. RY*( 1) C 1 0.00343 0.56170 28. RY*( 2) C 1 0.00182 0.79822 29. RY*( 3) C 1 0.00044 1.59743 30. RY*( 4) C 1 0.00027 1.09554 31. RY*( 5) C 1 0.00020 0.83132 32. RY*( 6) C 1 0.00009 1.25452 33. RY*( 7) C 1 0.00000 23.22542 34. RY*( 8) C 1 0.00000 0.47846 35. RY*( 9) C 1 0.00000 2.70492 36. RY*( 10) C 1 0.00000 0.78749 37. RY*( 11) C 1 0.00000 0.75010 38. RY*( 12) C 1 0.00000 3.13230 39. RY*( 13) C 1 0.00000 1.72211 40. RY*( 14) C 1 0.00000 2.99039 41. RY*( 15) C 1 0.00000 0.49708 42. RY*( 16) C 1 0.00000 1.84458 43. RY*( 17) C 1 0.00000 1.86322 44. RY*( 18) C 1 0.00000 3.19681 45. RY*( 19) C 1 0.00000 2.13674 46. RY*( 20) C 1 0.00000 2.87187 47. RY*( 21) C 1 0.00000 1.76503 48. RY*( 22) C 1 0.00000 2.92163 49. RY*( 1) C 2 0.00347 0.64728 50. RY*( 2) C 2 0.00242 0.67179 51. RY*( 3) C 2 0.00129 1.04298 52. RY*( 4) C 2 0.00092 1.32246 53. RY*( 5) C 2 0.00073 0.84053 54. RY*( 6) C 2 0.00040 1.30224 55. RY*( 7) C 2 0.00011 0.79983 56. RY*( 8) C 2 0.00004 1.01884 57. RY*( 9) C 2 0.00000 2.40277 58. RY*( 10) C 2 0.00001 0.58508 59. RY*( 11) C 2 0.00000 0.59714 60. RY*( 12) C 2 0.00000 2.62797 61. RY*( 13) C 2 0.00000 2.31124 62. RY*( 14) C 2 0.00000 3.34091 63. RY*( 15) C 2 0.00000 1.34028 64. RY*( 16) C 2 0.00000 2.95470 65. RY*( 17) C 2 0.00000 23.20403 66. RY*( 18) C 2 0.00000 3.22668 67. RY*( 19) C 2 0.00001 0.81656 68. RY*( 20) C 2 0.00000 3.07351 69. RY*( 21) C 2 0.00000 1.32587 70. RY*( 22) C 2 0.00000 3.20070 71. RY*( 1)Br 3 0.00175 0.50654 72. RY*( 2)Br 3 0.00153 0.60617 73. RY*( 3)Br 3 0.00081 0.51100 74. RY*( 4)Br 3 0.00016 0.45134 75. RY*( 5)Br 3 0.00013 0.44081 76. RY*( 6)Br 3 0.00004 1.12633 77. RY*( 7)Br 3 0.00001 1.36058 78. RY*( 8)Br 3 0.00000 3.25388 79. RY*( 9)Br 3 0.00000 11.10388 80. RY*( 10)Br 3 0.00000 284.64137 81. RY*( 11)Br 3 0.00000 14.49762 82. RY*( 12)Br 3 0.00000 0.41080 83. RY*( 13)Br 3 0.00001 3.56720 84. RY*( 14)Br 3 0.00000 10.83748 85. RY*( 15)Br 3 0.00000 284.54528 86. RY*( 16)Br 3 0.00000 96.16696 87. RY*( 17)Br 3 0.00000 0.26167 88. RY*( 18)Br 3 0.00000 3.39116 89. RY*( 19)Br 3 0.00000 11.14837 90. RY*( 20)Br 3 0.00000 284.64260 91. RY*( 21)Br 3 0.00000 964.23764 92. RY*( 22)Br 3 0.00000 1.99189 93. RY*( 23)Br 3 0.00000 6.03273 94. RY*( 24)Br 3 0.00000 0.68775 95. RY*( 25)Br 3 0.00000 1.88919 96. RY*( 26)Br 3 0.00000 6.03881 97. RY*( 27)Br 3 0.00000 1.01241 98. RY*( 28)Br 3 0.00000 1.97425 99. RY*( 29)Br 3 0.00000 6.01460 100. RY*( 30)Br 3 0.00000 0.55872 101. RY*( 31)Br 3 0.00000 1.86427 102. RY*( 32)Br 3 0.00000 6.00039 103. RY*( 33)Br 3 0.00000 0.37522 104. RY*( 34)Br 3 0.00000 1.98174 105. RY*( 35)Br 3 0.00000 6.03541 106. RY*( 1) H 4 0.00161 0.61341 107. RY*( 2) H 4 0.00019 2.14654 108. RY*( 3) H 4 0.00011 1.94176 109. RY*( 4) H 4 0.00006 2.19777 110. RY*( 5) H 4 0.00004 2.56652 111. RY*( 1) H 5 0.00161 0.61341 112. RY*( 2) H 5 0.00019 2.14654 113. RY*( 3) H 5 0.00011 1.94176 114. RY*( 4) H 5 0.00006 2.19777 115. RY*( 5) H 5 0.00004 2.56652 116. RY*( 1) H 6 0.00083 0.84092 117. RY*( 2) H 6 0.00014 2.01413 118. RY*( 3) H 6 0.00010 1.90403 119. RY*( 4) H 6 0.00005 2.16080 120. RY*( 5) H 6 0.00002 2.47908 121. RY*( 1) H 7 0.00101 0.74641 122. RY*( 2) H 7 0.00016 1.97780 123. RY*( 3) H 7 0.00010 1.93704 124. RY*( 4) H 7 0.00006 2.34679 125. RY*( 5) H 7 0.00005 2.47673 126. RY*( 1) H 8 0.00101 0.74641 127. RY*( 2) H 8 0.00016 1.97780 128. RY*( 3) H 8 0.00010 1.93704 129. RY*( 4) H 8 0.00006 2.34679 130. RY*( 5) H 8 0.00005 2.47673 131. BD*( 1) C 1 - C 2 0.00946 0.37213 132. BD*( 1) C 1 - H 6 0.00987 0.37607 133. BD*( 1) C 1 - H 7 0.00844 0.38797 134. BD*( 1) C 1 - H 8 0.00844 0.38797 135. BD*( 1) C 2 -Br 3 0.02901 0.04256 136. BD*( 1) C 2 - H 4 0.01781 0.38457 137. BD*( 1) C 2 - H 5 0.01781 0.38457 ------------------------------- Total Lewis 51.87113 ( 99.7522%) Valence non-Lewis 0.10084 ( 0.1939%) Rydberg non-Lewis 0.02803 ( 0.0539%) ------------------------------- Total unit 1 52.00000 (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)\C2H5Br1\ESSELMAN\07-Jul-2 026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C2H5Br br omoethane\\0,1\C\C,1,1.51191466\Br,2,1.989587945,1,111.7236067\H,2,1.0 86333385,1,112.7944154,3,117.5439553,0\H,2,1.086333385,1,112.7944154,3 ,-117.5439553,0\H,1,1.095245722,2,109.0723065,3,180.,0\H,1,1.090524427 ,2,111.4444574,3,-60.64254957,0\H,1,1.090524427,2,111.4444574,3,60.642 54957,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-2653.3993326\RMSD=6.9 50e-09\Dipole=-0.8022381,0.,-0.4157547\Quadrupole=1.2378725,-0.6571174 ,-0.5807551,0.,0.5976914,0.\PG=CS [SG(C2H1Br1),X(H4)]\\@ The archive entry for this job was punched. STEINBACH'S GUIDELINES FOR SYSTEMS PROGRAMMING: NEVER TEST FOR AN ERROR CONDITION YOU DON'T KNOW HOW TO HANDLE. Job cpu time: 0 days 0 hours 1 minutes 34.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jul 7 09:05:19 2026.