Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/103398/Gau-22999.inp" -scrdir="/scratch/webmo-13362/103398/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 23000. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 5-Apr-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; --- Br2 --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Br Br 1 B1 Variables: B1 2.32187 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 0.000000 2 35 0 0.000000 0.000000 2.321872 --------------------------------------------------------------------- Stoichiometry Br2 Framework group D*H[C*(Br.Br)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 1.160936 2 35 0 0.000000 0.000000 -1.160936 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 2.3757062 2.3757062 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 8 1.00 0.000000000000 0.5743000000D+06 0.2106827531D-03 0.8907000000D+05 0.1612717209D-02 0.2021000000D+05 0.8360109593D-02 0.5736000000D+04 0.3402755882D-01 0.1899000000D+04 0.1085150006D+00 0.6987000000D+03 0.2673969444D+00 0.2778000000D+03 0.4295672215D+00 0.1152000000D+03 0.2869931170D+00 S 2 1.00 0.000000000000 0.3597000000D+02 0.2777729144D+00 0.1550000000D+02 0.7470576360D+00 S 1 1.00 0.000000000000 0.4771000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2077000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.4211000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1610000000D+00 0.1000000000D+01 P 6 1.00 0.000000000000 0.4406000000D+04 0.1395526229D-02 0.1042000000D+04 0.1237482833D-01 0.3321000000D+03 0.6101752413D-01 0.1219000000D+03 0.2267755466D+00 0.4924000000D+02 0.4059758745D+00 0.2116000000D+02 0.4506923223D+00 P 3 1.00 0.000000000000 0.8836000000D+01 0.2920185849D+00 0.3829000000D+01 0.5302208617D+00 0.1643000000D+01 0.2752874045D+00 P 1 1.00 0.000000000000 0.4650000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1427000000D+00 0.1000000000D+01 D 5 1.00 0.000000000000 0.1084000000D+03 0.2158793714D-01 0.3071000000D+02 0.1341760360D+00 0.1066000000D+02 0.3678706466D+00 0.3851000000D+01 0.4918952062D+00 0.1317000000D+01 0.2683219787D+00 D 1 1.00 0.000000000000 0.3380000000D+00 0.1000000000D+01 **** 2 0 S 8 1.00 0.000000000000 0.5743000000D+06 0.2106827531D-03 0.8907000000D+05 0.1612717209D-02 0.2021000000D+05 0.8360109593D-02 0.5736000000D+04 0.3402755882D-01 0.1899000000D+04 0.1085150006D+00 0.6987000000D+03 0.2673969444D+00 0.2778000000D+03 0.4295672215D+00 0.1152000000D+03 0.2869931170D+00 S 2 1.00 0.000000000000 0.3597000000D+02 0.2777729144D+00 0.1550000000D+02 0.7470576360D+00 S 1 1.00 0.000000000000 0.4771000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2077000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.4211000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1610000000D+00 0.1000000000D+01 P 6 1.00 0.000000000000 0.4406000000D+04 0.1395526229D-02 0.1042000000D+04 0.1237482833D-01 0.3321000000D+03 0.6101752413D-01 0.1219000000D+03 0.2267755466D+00 0.4924000000D+02 0.4059758745D+00 0.2116000000D+02 0.4506923223D+00 P 3 1.00 0.000000000000 0.8836000000D+01 0.2920185849D+00 0.3829000000D+01 0.5302208617D+00 0.1643000000D+01 0.2752874045D+00 P 1 1.00 0.000000000000 0.4650000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1427000000D+00 0.1000000000D+01 D 5 1.00 0.000000000000 0.1084000000D+03 0.2158793714D-01 0.3071000000D+02 0.1341760360D+00 0.1066000000D+02 0.3678706466D+00 0.3851000000D+01 0.4918952062D+00 0.1317000000D+01 0.2683219787D+00 D 1 1.00 0.000000000000 0.3380000000D+00 0.1000000000D+01 **** There are 16 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 6 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 16 symmetry adapted cartesian basis functions of B1U symmetry. There are 6 symmetry adapted cartesian basis functions of B2U symmetry. There are 6 symmetry adapted cartesian basis functions of B3U symmetry. There are 16 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 6 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 16 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. 60 basis functions, 166 primitive gaussians, 60 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 279.1894129059 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+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= 60 RedAO= T EigKep= 1.05D-03 NBF= 16 2 6 6 2 16 6 6 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 2 16 6 6 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=2708930. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -5143.39911208 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0061 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (PIU) (PIU) (PIG) (PIG) (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -482.95098-482.95086 -61.91381 -61.91261 -56.43520 Alpha occ. eigenvalues -- -56.43502 -56.42993 -56.42993 -56.42979 -56.42979 Alpha occ. eigenvalues -- -8.62508 -8.62471 -6.58259 -6.58254 -6.56403 Alpha occ. eigenvalues -- -6.56403 -6.56403 -6.56403 -2.69814 -2.69647 Alpha occ. eigenvalues -- -2.69248 -2.69248 -2.69200 -2.69200 -2.67753 Alpha occ. eigenvalues -- -2.67753 -2.67749 -2.67749 -0.84399 -0.72887 Alpha occ. eigenvalues -- -0.42557 -0.35873 -0.35873 -0.28284 -0.28284 Alpha virt. eigenvalues -- -0.14045 0.20250 0.30107 0.32001 0.32001 Alpha virt. eigenvalues -- 0.32937 0.41484 0.41484 0.46982 0.46982 Alpha virt. eigenvalues -- 0.48172 0.48172 0.48549 0.48549 0.48599 Alpha virt. eigenvalues -- 0.66613 0.67680 0.67680 0.98124 1.45018 Alpha virt. eigenvalues -- 1.59827 8.52495 8.57944 71.85276 73.23431 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGU)--O (SGG)--O (SGU)--O Eigenvalues -- -482.95098-482.95086 -61.91381 -61.91261 -56.43520 1 1 Br 1S 0.70341 0.70337 -0.29812 -0.29829 -0.00007 2 2S 0.02258 0.02239 0.82443 0.82335 0.00204 3 3S -0.02983 -0.02921 -0.19471 -0.19105 -0.00451 4 4S -0.02996 -0.02934 -0.28075 -0.27855 -0.00314 5 5S -0.01661 -0.01734 -0.14433 -0.15218 0.00085 6 6S -0.01475 -0.01070 -0.12847 -0.09384 -0.01604 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PZ -0.00003 0.00000 -0.00083 -0.00077 0.69087 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PZ 0.00009 -0.00003 0.00070 -0.00031 0.04345 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PZ -0.00034 0.00006 -0.00291 0.00057 -0.01312 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 10PZ 0.00083 0.00000 0.00726 -0.00001 0.00849 19 11XX 0.02852 0.02783 0.25200 0.24851 0.00446 20 11YY 0.02852 0.02783 0.25200 0.24851 0.00446 21 11ZZ 0.02853 0.02783 0.25222 0.24858 0.00424 22 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 23 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 12XX 0.00759 0.00665 0.06595 0.05830 0.00445 26 12YY 0.00759 0.00665 0.06595 0.05830 0.00445 27 12ZZ 0.00768 0.00640 0.06667 0.05603 0.00476 28 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 Br 1S -0.70341 0.70337 0.29812 -0.29829 0.00007 32 2S -0.02258 0.02239 -0.82443 0.82335 -0.00204 33 3S 0.02983 -0.02921 0.19471 -0.19105 0.00451 34 4S 0.02996 -0.02934 0.28075 -0.27855 0.00314 35 5S 0.01661 -0.01734 0.14433 -0.15218 -0.00085 36 6S 0.01475 -0.01070 0.12847 -0.09384 0.01604 37 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 7PZ -0.00003 0.00000 -0.00083 0.00077 0.69087 40 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 8PZ 0.00009 0.00003 0.00070 0.00031 0.04345 43 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 9PZ -0.00034 -0.00006 -0.00291 -0.00057 -0.01312 46 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 10PZ 0.00083 0.00000 0.00726 0.00001 0.00849 49 11XX -0.02852 0.02783 -0.25200 0.24851 -0.00446 50 11YY -0.02852 0.02783 -0.25200 0.24851 -0.00446 51 11ZZ -0.02853 0.02783 -0.25222 0.24858 -0.00424 52 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 12XX -0.00759 0.00665 -0.06595 0.05830 -0.00445 56 12YY -0.00759 0.00665 -0.06595 0.05830 -0.00445 57 12ZZ -0.00768 0.00640 -0.06667 0.05603 -0.00476 58 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (SGG)--O (PIG)--O (PIG)--O (PIU)--O (PIU)--O Eigenvalues -- -56.43502 -56.42993 -56.42993 -56.42979 -56.42979 1 1 Br 1S -0.00042 0.00000 0.00000 0.00000 0.00000 2 2S 0.00067 0.00000 0.00000 0.00000 0.00000 3 3S 0.00094 0.00000 0.00000 0.00000 0.00000 4 4S 0.00050 0.00000 0.00000 0.00000 0.00000 5 5S 0.00161 0.00000 0.00000 0.00000 0.00000 6 6S 0.00033 0.00000 0.00000 0.00000 0.00000 7 7PX 0.00000 0.00000 0.69093 0.00000 0.69095 8 7PY 0.00000 0.69093 0.00000 0.69095 0.00000 9 7PZ 0.69089 0.00000 0.00000 0.00000 0.00000 10 8PX 0.00000 0.00000 0.04326 0.00000 0.04318 11 8PY 0.00000 0.04326 0.00000 0.04318 0.00000 12 8PZ 0.04340 0.00000 0.00000 0.00000 0.00000 13 9PX 0.00000 0.00000 -0.01286 0.00000 -0.01244 14 9PY 0.00000 -0.01286 0.00000 -0.01244 0.00000 15 9PZ -0.01367 0.00000 0.00000 0.00000 0.00000 16 10PX 0.00000 0.00000 0.00624 0.00000 0.00469 17 10PY 0.00000 0.00624 0.00000 0.00469 0.00000 18 10PZ 0.00597 0.00000 0.00000 0.00000 0.00000 19 11XX -0.00094 0.00000 0.00000 0.00000 0.00000 20 11YY -0.00094 0.00000 0.00000 0.00000 0.00000 21 11ZZ -0.00065 0.00000 0.00000 0.00000 0.00000 22 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 23 11XZ 0.00000 0.00000 0.00001 0.00000 -0.00003 24 11YZ 0.00000 0.00001 0.00000 -0.00003 0.00000 25 12XX 0.00046 0.00000 0.00000 0.00000 0.00000 26 12YY 0.00046 0.00000 0.00000 0.00000 0.00000 27 12ZZ -0.00109 0.00000 0.00000 0.00000 0.00000 28 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 12XZ 0.00000 0.00000 -0.00048 0.00000 0.00012 30 12YZ 0.00000 -0.00048 0.00000 0.00012 0.00000 31 2 Br 1S -0.00042 0.00000 0.00000 0.00000 0.00000 32 2S 0.00067 0.00000 0.00000 0.00000 0.00000 33 3S 0.00094 0.00000 0.00000 0.00000 0.00000 34 4S 0.00050 0.00000 0.00000 0.00000 0.00000 35 5S 0.00161 0.00000 0.00000 0.00000 0.00000 36 6S 0.00033 0.00000 0.00000 0.00000 0.00000 37 7PX 0.00000 0.00000 -0.69093 0.00000 0.69095 38 7PY 0.00000 -0.69093 0.00000 0.69095 0.00000 39 7PZ -0.69089 0.00000 0.00000 0.00000 0.00000 40 8PX 0.00000 0.00000 -0.04326 0.00000 0.04318 41 8PY 0.00000 -0.04326 0.00000 0.04318 0.00000 42 8PZ -0.04340 0.00000 0.00000 0.00000 0.00000 43 9PX 0.00000 0.00000 0.01286 0.00000 -0.01244 44 9PY 0.00000 0.01286 0.00000 -0.01244 0.00000 45 9PZ 0.01367 0.00000 0.00000 0.00000 0.00000 46 10PX 0.00000 0.00000 -0.00624 0.00000 0.00469 47 10PY 0.00000 -0.00624 0.00000 0.00469 0.00000 48 10PZ -0.00597 0.00000 0.00000 0.00000 0.00000 49 11XX -0.00094 0.00000 0.00000 0.00000 0.00000 50 11YY -0.00094 0.00000 0.00000 0.00000 0.00000 51 11ZZ -0.00065 0.00000 0.00000 0.00000 0.00000 52 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 11XZ 0.00000 0.00000 0.00001 0.00000 0.00003 54 11YZ 0.00000 0.00001 0.00000 0.00003 0.00000 55 12XX 0.00046 0.00000 0.00000 0.00000 0.00000 56 12YY 0.00046 0.00000 0.00000 0.00000 0.00000 57 12ZZ -0.00109 0.00000 0.00000 0.00000 0.00000 58 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 12XZ 0.00000 0.00000 -0.00048 0.00000 -0.00012 60 12YZ 0.00000 -0.00048 0.00000 -0.00012 0.00000 11 12 13 14 15 (SGU)--O (SGG)--O (SGG)--O (SGU)--O (PIG)--O Eigenvalues -- -8.62508 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47 48 49 50 46 10PX 0.54348 47 10PY 0.00000 0.54348 48 10PZ 0.00000 0.00000 0.15333 49 11XX 0.00000 0.00000 0.00000 2.68478 50 11YY 0.00000 0.00000 0.00000 -0.09668 2.68478 51 11ZZ 0.00000 0.00000 0.00000 -0.09615 -0.09615 52 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 12XX 0.00000 0.00000 0.00000 0.04655 0.01153 56 12YY 0.00000 0.00000 0.00000 0.01153 0.04655 57 12ZZ 0.00000 0.00000 0.00000 0.01177 0.01177 58 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 11ZZ 2.68647 52 11XY 0.00000 1.98321 53 11XZ 0.00000 0.00000 1.98291 54 11YZ 0.00000 0.00000 0.00000 1.98291 55 12XX 0.01074 0.00000 0.00000 0.00000 0.05554 56 12YY 0.01074 0.00000 0.00000 0.00000 0.01809 57 12ZZ 0.04608 0.00000 0.00000 0.00000 0.01862 58 12XY 0.00000 0.00797 0.00000 0.00000 0.00000 59 12XZ 0.00000 0.00000 0.00811 0.00000 0.00000 60 12YZ 0.00000 0.00000 0.00000 0.00811 0.00000 56 57 58 59 60 56 12YY 0.05554 57 12ZZ 0.01862 0.07333 58 12XY 0.00000 0.00000 0.00085 59 12XZ 0.00000 0.00000 0.00000 0.00451 60 12YZ 0.00000 0.00000 0.00000 0.00000 0.00451 Gross orbital populations: 1 1 1 Br 1S 2.00257 2 2S 2.18239 3 3S 0.74565 4 4S 1.67200 5 5S 1.22462 6 6S 0.77132 7 7PX 1.99753 8 7PY 1.99753 9 7PZ 1.99636 10 8PX 1.99448 11 8PY 1.99448 12 8PZ 1.98991 13 9PX 1.08112 14 9PY 1.08112 15 9PZ 0.61117 16 10PX 0.91282 17 10PY 0.91282 18 10PZ 0.40658 19 11XX 1.05539 20 11YY 1.05539 21 11ZZ 1.05580 22 11XY 1.99118 23 11XZ 1.99084 24 11YZ 1.99084 25 12XX 0.05469 26 12YY 0.05469 27 12ZZ 0.12148 28 12XY 0.00882 29 12XZ 0.02321 30 12YZ 0.02321 31 2 Br 1S 2.00257 32 2S 2.18239 33 3S 0.74565 34 4S 1.67200 35 5S 1.22462 36 6S 0.77132 37 7PX 1.99753 38 7PY 1.99753 39 7PZ 1.99636 40 8PX 1.99448 41 8PY 1.99448 42 8PZ 1.98991 43 9PX 1.08112 44 9PY 1.08112 45 9PZ 0.61117 46 10PX 0.91282 47 10PY 0.91282 48 10PZ 0.40658 49 11XX 1.05539 50 11YY 1.05539 51 11ZZ 1.05580 52 11XY 1.99118 53 11XZ 1.99084 54 11YZ 1.99084 55 12XX 0.05469 56 12YY 0.05469 57 12ZZ 0.12148 58 12XY 0.00882 59 12XZ 0.02321 60 12YZ 0.02321 Condensed to atoms (all electrons): 1 2 1 Br 34.851726 0.148274 2 Br 0.148274 34.851726 Mulliken charges: 1 1 Br 0.000000 2 Br 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br 0.000000 2 Br 0.000000 Electronic spatial extent (au): = 414.9646 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7413 YY= -36.7413 ZZ= -31.5051 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7454 YY= -1.7454 ZZ= 3.4908 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -41.1505 YYYY= -41.1505 ZZZZ= -282.7364 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.7168 XXZZ= -62.0399 YYZZ= -62.0399 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.791894129059D+02 E-N=-1.282432599757D+04 KE= 5.112180549658D+03 Symmetry AG KE= 1.846538442456D+03 Symmetry B1G KE= 4.281606665013D+01 Symmetry B2G KE= 3.348069538590D+02 Symmetry B3G KE= 3.348069538590D+02 Symmetry AU KE= 4.281536622905D+01 Symmetry B1U KE= 1.842354888385D+03 Symmetry B2U KE= 3.340209391105D+02 Symmetry B3U KE= 3.340209391105D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -482.950984 583.640516 2 (SGG)--O -482.950865 583.606952 3 (SGU)--O -61.913810 119.587109 4 (SGG)--O -61.912612 119.652880 5 (SGU)--O -56.435205 117.130458 6 (SGG)--O -56.435022 117.136216 7 (PIG)--O -56.429931 117.146798 8 (PIG)--O -56.429931 117.146798 9 (PIU)--O -56.429794 117.152179 10 (PIU)--O -56.429794 117.152179 11 (SGU)--O -8.625077 27.622782 12 (SGG)--O -8.624711 27.632103 13 (SGG)--O -6.582586 26.132618 14 (SGU)--O -6.582536 26.129651 15 (PIG)--O -6.564035 26.151645 16 (PIG)--O -6.564035 26.151645 17 (PIU)--O -6.564030 26.154148 18 (PIU)--O -6.564030 26.154148 19 (SGG)--O -2.698141 21.362349 20 (SGU)--O -2.696474 21.415078 21 (PIU)--O -2.692482 21.394494 22 (PIU)--O -2.692482 21.394494 23 (PIG)--O -2.691999 21.405196 24 (PIG)--O -2.691999 21.405196 25 (DLTG)--O -2.677529 21.408033 26 (DLTG)--O -2.677525 21.408028 27 (DLTU)--O -2.677493 21.407683 28 (DLTU)--O -2.677489 21.407678 29 (SGG)--O -0.843994 3.617726 30 (SGU)--O -0.728873 4.244174 31 (SGG)--O -0.425565 2.720349 32 (PIU)--O -0.358725 2.309648 33 (PIU)--O -0.358725 2.309648 34 (PIG)--O -0.282836 2.699838 35 (PIG)--O -0.282836 2.699838 36 (SGU)--V -0.140445 3.182073 37 (SGG)--V 0.202501 1.467957 38 (SGU)--V 0.301070 1.866527 39 (PIU)--V 0.320007 2.005396 40 (PIU)--V 0.320007 2.005396 41 (SGG)--V 0.329371 2.134782 42 (DLTG)--V 0.414842 2.021624 43 (DLTG)--V 0.414844 2.021630 44 (PIU)--V 0.469823 3.399685 45 (PIU)--V 0.469823 3.399685 46 (PIG)--V 0.481715 3.083087 47 (PIG)--V 0.481715 3.083087 48 (DLTU)--V 0.485489 2.153759 49 (DLTU)--V 0.485491 2.153764 50 (SGU)--V 0.485993 3.154772 51 (SGG)--V 0.666133 3.904461 52 (PIG)--V 0.676804 2.711812 53 (PIG)--V 0.676804 2.711812 54 (SGU)--V 0.981243 2.919976 55 (SGG)--V 1.450183 6.470099 56 (SGU)--V 1.598267 6.514162 57 (SGG)--V 8.524948 33.139566 58 (SGU)--V 8.579444 33.314171 59 (SGG)--V 71.852764 332.289237 60 (SGU)--V 73.234308 337.839991 Total kinetic energy from orbitals= 5.112180549658D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/103398/Gau-23000.EIn" output file "/scratch/webmo-13362/103398/Gau-23000.EOu" message file "/scratch/webmo-13362/103398/Gau-23000.EMs" fchk file "/scratch/webmo-13362/103398/Gau-23000.EFC" mat. el file "/scratch/webmo-13362/103398/Gau-23000.EUF" Writing Wrt12E file "/scratch/webmo-13362/103398/Gau-23000.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 1830 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: Br2 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 Br 1 s Cor( 1s) 2.00000 -469.70269 2 Br 1 s Cor( 2s) 2.00000 -56.64176 3 Br 1 s Cor( 3s) 1.99993 -27.12868 4 Br 1 s Val( 4s) 1.95401 -0.77176 5 Br 1 s Ryd( 5s) 0.00207 1.31695 6 Br 1 s Ryd( 6s) 0.00000 10.07651 7 Br 1 s Ryd( 7s) 0.00000 30.26031 8 Br 1 s Ryd( 8s) 0.00000 41.07861 9 Br 1 px Cor( 2p) 2.00000 -26.82570 10 Br 1 px Cor( 3p) 2.00000 -36.16805 11 Br 1 px Val( 4p) 1.99609 -0.31951 12 Br 1 px Ryd( 5p) 0.00039 0.49865 13 Br 1 py Cor( 2p) 2.00000 -26.82570 14 Br 1 py Cor( 3p) 2.00000 -36.16805 15 Br 1 py Val( 4p) 1.99609 -0.31951 16 Br 1 py Ryd( 5p) 0.00039 0.49865 17 Br 1 pz Cor( 2p) 2.00000 -26.84118 18 Br 1 pz Cor( 3p) 1.99999 -36.17615 19 Br 1 pz Val( 4p) 1.03372 -0.30259 20 Br 1 pz Ryd( 5p) 0.00225 0.64894 21 Br 1 dxy Cor( 3d) 2.00000 -2.67751 22 Br 1 dxy Ryd( 4d) 0.00000 0.45016 23 Br 1 dxz Cor( 3d) 2.00000 -2.69226 24 Br 1 dxz Ryd( 4d) 0.00352 0.47413 25 Br 1 dyz Cor( 3d) 2.00000 -2.69226 26 Br 1 dyz Ryd( 4d) 0.00352 0.47413 27 Br 1 dx2y2 Cor( 3d) 2.00000 -2.67751 28 Br 1 dx2y2 Ryd( 4d) 0.00000 0.45017 29 Br 1 dz2 Cor( 3d) 1.99999 -2.69733 30 Br 1 dz2 Ryd( 4d) 0.00804 0.71051 31 Br 2 s Cor( 1s) 2.00000 -469.70272 32 Br 2 s Cor( 2s) 2.00000 -56.64174 33 Br 2 s Cor( 3s) 1.99993 -27.12868 34 Br 2 s Val( 4s) 1.95401 -0.77176 35 Br 2 s Ryd( 5s) 0.00207 1.31695 36 Br 2 s Ryd( 6s) 0.00000 10.07651 37 Br 2 s Ryd( 7s) 0.00000 30.26050 38 Br 2 s Ryd( 8s) 0.00000 41.07841 39 Br 2 px Cor( 2p) 2.00000 -26.82570 40 Br 2 px Cor( 3p) 2.00000 -36.16805 41 Br 2 px Val( 4p) 1.99609 -0.31951 42 Br 2 px Ryd( 5p) 0.00039 0.49865 43 Br 2 py Cor( 2p) 2.00000 -26.82570 44 Br 2 py Cor( 3p) 2.00000 -36.16805 45 Br 2 py Val( 4p) 1.99609 -0.31951 46 Br 2 py Ryd( 5p) 0.00039 0.49865 47 Br 2 pz Cor( 2p) 2.00000 -26.84118 48 Br 2 pz Cor( 3p) 1.99999 -36.17615 49 Br 2 pz Val( 4p) 1.03372 -0.30259 50 Br 2 pz Ryd( 5p) 0.00225 0.64894 51 Br 2 dxy Cor( 3d) 2.00000 -2.67751 52 Br 2 dxy Ryd( 4d) 0.00000 0.45016 53 Br 2 dxz Cor( 3d) 2.00000 -2.69226 54 Br 2 dxz Ryd( 4d) 0.00352 0.47413 55 Br 2 dyz Cor( 3d) 2.00000 -2.69226 56 Br 2 dyz Ryd( 4d) 0.00352 0.47413 57 Br 2 dx2y2 Cor( 3d) 2.00000 -2.67751 58 Br 2 dx2y2 Ryd( 4d) 0.00000 0.45017 59 Br 2 dz2 Cor( 3d) 1.99999 -2.69733 60 Br 2 dz2 Ryd( 4d) 0.00804 0.71051 Population inversion found on atom Br 1 Population inversion found on atom Br 2 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- Br 1 0.00000 27.99989 6.97992 0.02019 35.00000 Br 2 0.00000 27.99989 6.97992 0.02019 35.00000 ==================================================================== * Total * 0.00000 55.99979 13.95984 0.04037 70.00000 Natural Population --------------------------------------------------------- Core 55.99979 ( 99.9996% of 56) Valence 13.95984 ( 99.7131% of 14) Natural Minimal Basis 69.95963 ( 99.9423% of 70) Natural Rydberg Basis 0.04037 ( 0.0577% of 70) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Br 1 [core]4s( 1.95)4p( 5.03)4d( 0.02) Br 2 [core]4s( 1.95)4p( 5.03)4d( 0.02) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 69.98791 0.01209 28 1 0 6 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 55.99979 (100.000% of 56) Valence Lewis 13.98812 ( 99.915% of 14) ================== ============================= Total Lewis 69.98791 ( 99.983% of 70) ----------------------------------------------------- Valence non-Lewis 0.00001 ( 0.000% of 70) Rydberg non-Lewis 0.01208 ( 0.017% of 70) ================== ============================= Total non-Lewis 0.01209 ( 0.017% of 70) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1)Br 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 2)Br 1 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 3. (1.99993) CR ( 3)Br 1 s(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 4)Br 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 5)Br 1 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 6. (2.00000) CR ( 6)Br 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 7)Br 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 8)Br 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99999) CR ( 9)Br 1 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 10. (2.00000) CR (10)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR (11)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR (12)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (2.00000) CR (13)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 14. (1.99999) CR (14)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 15. (2.00000) CR ( 1)Br 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (2.00000) CR ( 2)Br 2 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 17. (1.99993) CR ( 3)Br 2 s(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (2.00000) CR ( 4)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (2.00000) CR ( 5)Br 2 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 20. (2.00000) CR ( 6)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 7)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (2.00000) CR ( 8)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99999) CR ( 9)Br 2 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 24. (2.00000) CR (10)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (2.00000) CR (11)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (2.00000) CR (12)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (2.00000) CR (13)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 28. (1.99999) CR (14)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 29. (1.99994) LP ( 1)Br 1 s( 95.49%)p 0.05( 4.51%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.9772 -0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2124 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0070 30. (1.99706) LP ( 2)Br 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0115 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99706) LP ( 3)Br 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0115 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0188 0.0000 0.0000 0.0000 0.0000 32. (1.99994) LP ( 1)Br 2 s( 95.49%)p 0.05( 4.51%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.9772 -0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2124 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0070 33. (1.99706) LP ( 2)Br 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0115 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (1.99706) LP ( 3)Br 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0115 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0188 0.0000 0.0000 0.0000 0.0000 35. (2.00000) BD ( 1)Br 1-Br 2 ( 50.00%) 0.7071*Br 1 s( 4.63%)p20.40( 94.57%)d 0.17( 0.79%) 0.0000 0.0000 0.0000 0.2107 0.0441 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9714 0.0471 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0889 ( 50.00%) 0.7071*Br 2 s( 4.63%)p20.40( 94.57%)d 0.17( 0.79%) 0.0000 0.0000 0.0000 0.2107 0.0441 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9714 -0.0471 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0889 ---------------- non-Lewis ---------------------------------------------------- 36. (0.00001) BD*( 1)Br 1-Br 2 ( 50.00%) 0.7071*Br 1 s( 4.63%)p20.40( 94.57%)d 0.17( 0.79%) ( 50.00%) -0.7071*Br 2 s( 4.63%)p20.40( 94.57%)d 0.17( 0.79%) 37. (0.00294) RY ( 1)Br 1 s( 0.00%)p 1.00( 4.27%)d22.44( 95.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0160 -0.2059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9784 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (0.00294) RY ( 2)Br 1 s( 0.00%)p 1.00( 4.27%)d22.44( 95.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0160 -0.2059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9784 0.0000 0.0000 0.0000 0.0000 39. (0.00010) RY ( 3)Br 1 s( 75.19%)p 0.30( 22.39%)d 0.03( 2.42%) 40. (0.00004) RY ( 4)Br 1 s( 0.92%)p 3.95( 3.62%)d99.99( 95.46%) 41. (0.00001) RY ( 5)Br 1 s( 24.85%)p 2.97( 73.88%)d 0.05( 1.27%) 42. (0.00000) RY ( 6)Br 1 s( 0.00%)p 1.00( 95.77%)d 0.04( 4.23%) 43. (0.00000) RY ( 7)Br 1 s( 0.00%)p 1.00( 95.77%)d 0.04( 4.23%) 44. (0.00000) RY ( 8)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00000) RY ( 9)Br 1 s( 99.14%)p 0.01( 0.82%)d 0.00( 0.04%) 46. (0.00000) RY (10)Br 1 s( 99.81%)p 0.00( 0.19%)d 0.00( 0.00%) 47. (0.00000) RY (11)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY (12)Br 1 s( 99.98%)p 0.00( 0.01%)d 0.00( 0.00%) 49. (0.00294) RY ( 1)Br 2 s( 0.00%)p 1.00( 4.27%)d22.44( 95.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0160 0.2059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9784 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. (0.00294) RY ( 2)Br 2 s( 0.00%)p 1.00( 4.27%)d22.44( 95.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0160 0.2059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9784 0.0000 0.0000 0.0000 0.0000 51. (0.00010) RY ( 3)Br 2 s( 75.19%)p 0.30( 22.39%)d 0.03( 2.42%) 52. (0.00004) RY ( 4)Br 2 s( 0.92%)p 3.95( 3.62%)d99.99( 95.46%) 53. (0.00001) RY ( 5)Br 2 s( 24.85%)p 2.97( 73.88%)d 0.05( 1.27%) 54. (0.00000) RY ( 6)Br 2 s( 0.00%)p 1.00( 95.77%)d 0.04( 4.23%) 55. (0.00000) RY ( 7)Br 2 s( 0.00%)p 1.00( 95.77%)d 0.04( 4.23%) 56. (0.00000) RY ( 8)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 57. (0.00000) RY ( 9)Br 2 s( 99.14%)p 0.01( 0.82%)d 0.00( 0.04%) 58. (0.00000) RY (10)Br 2 s( 99.81%)p 0.00( 0.19%)d 0.00( 0.00%) 59. (0.00000) RY (11)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 60. (0.00000) RY (12)Br 2 s( 99.98%)p 0.00( 0.01%)d 0.00( 0.00%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 30. LP ( 2)Br 1 -- -- 91.5 180.0 -- -- -- -- 31. LP ( 3)Br 1 -- -- 91.5 90.0 -- -- -- -- 33. LP ( 2)Br 2 -- -- 88.5 180.0 -- -- -- -- 34. LP ( 3)Br 2 -- -- 88.5 90.0 -- -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 3. CR ( 3)Br 1 51. RY ( 3)Br 2 0.91 28.01 0.142 17. CR ( 3)Br 2 39. RY ( 3)Br 1 0.91 28.01 0.142 30. LP ( 2)Br 1 49. RY ( 1)Br 2 1.45 0.78 0.030 31. LP ( 3)Br 1 50. RY ( 2)Br 2 1.45 0.78 0.030 33. LP ( 2)Br 2 37. RY ( 1)Br 1 1.45 0.78 0.030 34. LP ( 3)Br 2 38. RY ( 2)Br 1 1.45 0.78 0.030 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (Br2) ------ Lewis -------------------------------------- 1. CR ( 1)Br 1 2.00000 -469.70269 2. CR ( 2)Br 1 2.00000 -56.64176 3. CR ( 3)Br 1 1.99993 -27.12868 51(v) 4. CR ( 4)Br 1 2.00000 -26.82570 5. CR ( 5)Br 1 2.00000 -36.16805 6. CR ( 6)Br 1 2.00000 -26.82570 7. CR ( 7)Br 1 2.00000 -36.16805 8. CR ( 8)Br 1 2.00000 -26.84118 9. CR ( 9)Br 1 1.99999 -36.17615 10. CR (10)Br 1 2.00000 -2.67751 11. CR (11)Br 1 2.00000 -2.69226 12. CR (12)Br 1 2.00000 -2.69226 13. CR (13)Br 1 2.00000 -2.67751 14. CR (14)Br 1 1.99999 -2.69733 15. CR ( 1)Br 2 2.00000 -469.70272 16. CR ( 2)Br 2 2.00000 -56.64174 17. CR ( 3)Br 2 1.99993 -27.12868 39(v) 18. CR ( 4)Br 2 2.00000 -26.82570 19. CR ( 5)Br 2 2.00000 -36.16805 20. CR ( 6)Br 2 2.00000 -26.82570 21. CR ( 7)Br 2 2.00000 -36.16805 22. CR ( 8)Br 2 2.00000 -26.84118 23. CR ( 9)Br 2 1.99999 -36.17615 24. CR (10)Br 2 2.00000 -2.67751 25. CR (11)Br 2 2.00000 -2.69226 26. CR (12)Br 2 2.00000 -2.69226 27. CR (13)Br 2 2.00000 -2.67751 28. CR (14)Br 2 1.99999 -2.69733 29. LP ( 1)Br 1 1.99994 -0.75503 30. LP ( 2)Br 1 1.99706 -0.31972 49(v) 31. LP ( 3)Br 1 1.99706 -0.31972 50(v) 32. LP ( 1)Br 2 1.99994 -0.75503 33. LP ( 2)Br 2 1.99706 -0.31972 37(v) 34. LP ( 3)Br 2 1.99706 -0.31972 38(v) 35. BD ( 1)Br 1-Br 2 2.00000 -0.51813 ------ non-Lewis ---------------------------------- 36. BD*( 1)Br 1-Br 2 0.00001 -0.10347 37. RY ( 1)Br 1 0.00294 0.46220 38. RY ( 2)Br 1 0.00294 0.46220 39. RY ( 3)Br 1 0.00010 0.88358 40. RY ( 4)Br 1 0.00004 0.84263 41. RY ( 5)Br 1 0.00001 0.52010 42. RY ( 6)Br 1 0.00000 0.51079 43. RY ( 7)Br 1 0.00000 0.51079 44. RY ( 8)Br 1 0.00000 0.45016 45. RY ( 9)Br 1 0.00000 3.60685 46. RY (10)Br 1 0.00000 19.13341 47. RY (11)Br 1 0.00000 0.45017 48. RY (12)Br 1 0.00000 59.09674 49. RY ( 1)Br 2 0.00294 0.46220 50. RY ( 2)Br 2 0.00294 0.46220 51. RY ( 3)Br 2 0.00010 0.88358 52. RY ( 4)Br 2 0.00004 0.84263 53. RY ( 5)Br 2 0.00001 0.52010 54. RY ( 6)Br 2 0.00000 0.51079 55. RY ( 7)Br 2 0.00000 0.51079 56. RY ( 8)Br 2 0.00000 0.45016 57. RY ( 9)Br 2 0.00000 3.60685 58. RY (10)Br 2 0.00000 19.13345 59. RY (11)Br 2 0.00000 0.45017 60. RY (12)Br 2 0.00000 59.09669 ------------------------------- Total Lewis 69.98791 ( 99.9827%) Valence non-Lewis 0.00001 ( 0.0000%) Rydberg non-Lewis 0.01208 ( 0.0173%) ------------------------------- Total unit 1 70.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 1 3 2 3 END BOND S 1 2 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 801564 words of 99977096 available 1 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 1 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.01209, f(w)=0.00000 converged after 0 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.01209 0.00107 0.00000 0.00000 0.00000 TOPO matrix for the leading resonance structure: Atom 1 2 ---- --- --- 1. Br 3 1 2. Br 1 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 100.00 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 ---- ------ ------ 1. Br t 3.0000 1.0000 c --- 1.0000 i --- 0.0000 2. Br t 1.0000 3.0000 c 1.0000 --- i 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. Br 1.0000 1.0000 0.0000 2. Br 1.0000 1.0000 0.0000 $NRTSTR STR ! Wgt =100.00% LONE 1 3 2 3 END BOND S 1 2 END END $END Maximum scratch memory used by NBO was 1024598 words Maximum scratch memory used by G09NBO was 26662 words Read Unf file /scratch/webmo-13362/103398/Gau-23000.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title Br2 NAtoms= 2 NBasis= 60 NBsUse= 60 ICharg= 0 Multip= 1 NE= 70 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 2 LenBuf= 4000 N= 2 0 0 0 0 Recovered energy= -5143.39911208 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-13\SP\RB3LYP\6-31G(d)\Br2\BESSELMAN\05-Apr-2017\0\\ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\Br 2\\0,1\Br\Br,1,2.321872\\Version=EM64L-G09RevD.01\State=1-SGG\HF=-5143 .3991121\RMSD=9.635e-09\Dipole=0.,0.,0.\Quadrupole=-1.2976525,-1.29765 25,2.595305,0.,0.,0.\PG=D*H [C*(Br1.Br1)]\\@ ADVERTISING-- HE WHO HAS SOMETHING TO SELL AND GOES AND WHISPERS IN A WELL, IS NOT SO APT TO GET THE DOLLARS AS HE WHO CLIMBS A TREE AND HOLLERS. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 16.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 5 20:57:44 2017.