Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/273849/Gau-629019.inp" -scrdir="/scratch/webmo-1704971/273849/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 629020. 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). 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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 11-Sep-2025 ****************************************** ---------------------------------------------------- #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; ------ Br(-1) ------ Symbolic Z-matrix: Charge = -1 Multiplicity = 1 Br Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry Br(1-) Framework group OH[O(Br)] Deg. of freedom 0 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- 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 0.4397000000D+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 **** There are 21 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 8 symmetry adapted cartesian basis functions of B2U symmetry. There are 8 symmetry adapted cartesian basis functions of B3U symmetry. There are 17 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 8 symmetry adapted basis functions of B2U symmetry. There are 8 symmetry adapted basis functions of B3U symmetry. 53 basis functions, 100 primitive gaussians, 57 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 53 RedAO= T EigKep= 1.10D-02 NBF= 17 4 4 4 0 8 8 8 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 17 4 4 4 0 8 8 8 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 (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) The electronic state of the initial guess is 1-A1G. Keep R1 ints in memory in symmetry-blocked form, NReq=1915889. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2574.23291646 A.U. after 10 cycles NFock= 10 Conv=0.29D-09 -V/T= 2.0011 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -482.52049 -62.17494 -55.99212 -55.99212 -55.99212 Alpha occ. eigenvalues -- -8.39345 -6.21620 -6.21620 -6.21620 -2.32782 Alpha occ. eigenvalues -- -2.32782 -2.32782 -2.32782 -2.32782 -0.46604 Alpha occ. eigenvalues -- -0.03071 -0.03071 -0.03071 Alpha virt. eigenvalues -- 0.18131 0.19949 0.19949 0.19949 0.57136 Alpha virt. eigenvalues -- 0.57136 0.57136 0.57136 0.57136 0.62896 Alpha virt. eigenvalues -- 0.62896 0.62896 0.76039 2.07502 2.07502 Alpha virt. eigenvalues -- 2.07502 2.07502 2.07502 2.23611 2.23611 Alpha virt. eigenvalues -- 2.23611 6.45954 6.45954 6.45954 6.45954 Alpha virt. eigenvalues -- 6.45954 6.69167 7.81752 7.81752 7.81752 Alpha virt. eigenvalues -- 48.02758 290.03730 290.03730 290.037301020.77145 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -482.52049 -62.17494 -55.99212 -55.99212 -55.99212 1 1 Br 1S 0.38999 -0.12879 0.00000 0.00000 0.00000 2 2S 0.67428 -0.37673 0.00000 0.00000 0.00000 3 3S 0.00883 0.62881 0.00000 0.00000 0.00000 4 4S -0.00231 0.49849 0.00000 0.00000 0.00000 5 5S 0.00114 0.04747 0.00000 0.00000 0.00000 6 6S -0.00055 -0.00950 0.00000 0.00000 0.00000 7 7S 0.00018 0.00259 0.00000 0.00000 0.00000 8 8S -0.00009 -0.00136 0.00000 0.00000 0.00000 9 9S 0.00002 0.00034 0.00000 0.00000 0.00000 10 9PX 0.00000 0.00000 0.00000 -0.00032 0.00000 11 9PY 0.00000 0.00000 -0.00032 0.00000 0.00000 12 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00032 13 10PX 0.00000 0.00000 0.00000 0.12677 0.00000 14 10PY 0.00000 0.00000 0.12677 0.00000 0.00000 15 10PZ 0.00000 0.00000 0.00000 0.00000 0.12677 16 11PX 0.00000 0.00000 0.00000 0.92383 0.00000 17 11PY 0.00000 0.00000 0.92383 0.00000 0.00000 18 11PZ 0.00000 0.00000 0.00000 0.00000 0.92383 19 12PX 0.00000 0.00000 0.00000 0.03204 0.00000 20 12PY 0.00000 0.00000 0.03204 0.00000 0.00000 21 12PZ 0.00000 0.00000 0.00000 0.00000 0.03204 22 13PX 0.00000 0.00000 0.00000 -0.01461 0.00000 23 13PY 0.00000 0.00000 -0.01461 0.00000 0.00000 24 13PZ 0.00000 0.00000 0.00000 0.00000 -0.01461 25 14PX 0.00000 0.00000 0.00000 0.00892 0.00000 26 14PY 0.00000 0.00000 0.00892 0.00000 0.00000 27 14PZ 0.00000 0.00000 0.00000 0.00000 0.00892 28 15PX 0.00000 0.00000 0.00000 -0.00296 0.00000 29 15PY 0.00000 0.00000 -0.00296 0.00000 0.00000 30 15PZ 0.00000 0.00000 0.00000 0.00000 -0.00296 31 16PX 0.00000 0.00000 0.00000 0.00109 0.00000 32 16PY 0.00000 0.00000 0.00109 0.00000 0.00000 33 16PZ 0.00000 0.00000 0.00000 0.00000 0.00109 34 17D 0 0.00000 -0.00000 0.00000 0.00000 0.00000 35 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 -0.00000 0.00000 0.00000 0.00000 0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 42 18D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 -0.00000 0.00000 0.00000 0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 -0.00000 0.00000 0.00000 0.00000 0.00000 50 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 20D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A1G)--O (T1U)--O (T1U)--O (T1U)--O (T2G)--O Eigenvalues -- -8.39345 -6.21620 -6.21620 -6.21620 -2.32782 1 1 Br 1S 0.05145 0.00000 0.00000 0.00000 0.00000 2 2S 0.16471 0.00000 0.00000 0.00000 0.00000 3 3S -0.42161 0.00000 0.00000 0.00000 0.00000 4 4S -0.45504 0.00000 0.00000 0.00000 0.00000 5 5S 0.65959 0.00000 0.00000 0.00000 0.00000 6 6S 0.63264 0.00000 0.00000 0.00000 0.00000 7 7S 0.03329 0.00000 0.00000 0.00000 0.00000 8 8S -0.01084 0.00000 0.00000 0.00000 0.00000 9 9S 0.00243 0.00000 0.00000 0.00000 0.00000 10 9PX 0.00000 0.00000 0.00000 -0.00009 0.00000 11 9PY 0.00000 0.00000 -0.00009 0.00000 0.00000 12 9PZ 0.00000 -0.00009 0.00000 0.00000 0.00000 13 10PX 0.00000 0.00000 0.00000 -0.05241 0.00000 14 10PY 0.00000 0.00000 -0.05241 0.00000 0.00000 15 10PZ 0.00000 -0.05241 0.00000 0.00000 0.00000 16 11PX 0.00000 0.00000 0.00000 -0.42316 0.00000 17 11PY 0.00000 0.00000 -0.42316 0.00000 0.00000 18 11PZ 0.00000 -0.42316 0.00000 0.00000 0.00000 19 12PX 0.00000 0.00000 0.00000 0.87909 0.00000 20 12PY 0.00000 0.00000 0.87909 0.00000 0.00000 21 12PZ 0.00000 0.87909 0.00000 0.00000 0.00000 22 13PX 0.00000 0.00000 0.00000 0.24755 0.00000 23 13PY 0.00000 0.00000 0.24755 0.00000 0.00000 24 13PZ 0.00000 0.24755 0.00000 0.00000 0.00000 25 14PX 0.00000 0.00000 0.00000 0.03218 0.00000 26 14PY 0.00000 0.00000 0.03218 0.00000 0.00000 27 14PZ 0.00000 0.03218 0.00000 0.00000 0.00000 28 15PX 0.00000 0.00000 0.00000 0.00093 0.00000 29 15PY 0.00000 0.00000 0.00093 0.00000 0.00000 30 15PZ 0.00000 0.00093 0.00000 0.00000 0.00000 31 16PX 0.00000 0.00000 0.00000 0.00023 0.00000 32 16PY 0.00000 0.00000 0.00023 0.00000 0.00000 33 16PZ 0.00000 0.00023 0.00000 0.00000 0.00000 34 17D 0 -0.00000 0.00000 0.00000 0.00000 0.00000 35 17D+1 0.00000 0.00000 0.00000 0.00000 0.81056 36 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.28060 41 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 42 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 -0.00000 0.00000 0.00000 0.00000 0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.04519 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 20D+1 0.00000 0.00000 0.00000 0.00000 0.01701 51 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (T2G)--O (T2G)--O (EG)--O (EG)--O (A1G)--O Eigenvalues -- -2.32782 -2.32782 -2.32782 -2.32782 -0.46604 1 1 Br 1S 0.00000 0.00000 -0.00000 -0.00000 -0.01647 2 2S 0.00000 0.00000 -0.00000 -0.00000 -0.05327 3 3S 0.00000 0.00000 -0.00000 0.00000 0.14342 4 4S 0.00000 0.00000 0.00000 0.00000 0.17749 5 5S 0.00000 0.00000 -0.00000 -0.00000 -0.34971 6 6S 0.00000 0.00000 0.00000 0.00000 -0.43218 7 7S 0.00000 0.00000 -0.00000 0.00000 0.79748 8 8S 0.00000 0.00000 0.00000 -0.00000 0.41883 9 9S 0.00000 0.00000 -0.00000 0.00000 0.02095 10 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 14PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 14PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 14PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 15PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 15PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 15PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 16PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 16PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 16PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 17D 0 0.00000 0.00000 0.80156 -0.12045 -0.00000 35 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.81056 0.00000 0.00000 0.00000 37 17D+2 0.00000 0.00000 0.12045 0.80156 0.00000 38 17D-2 0.81056 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 0.00000 0.27749 -0.04170 0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.28060 0.00000 0.00000 0.00000 42 18D+2 0.00000 0.00000 0.04170 0.27749 -0.00000 43 18D-2 0.28060 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.00000 0.04469 -0.00672 -0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.04519 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00672 0.04469 0.00000 48 19D-2 0.04519 0.00000 0.00000 0.00000 0.00000 49 20D 0 0.00000 0.00000 0.01682 -0.00253 0.00000 50 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 20D-1 0.00000 0.01701 0.00000 0.00000 0.00000 52 20D+2 0.00000 0.00000 0.00253 0.01682 -0.00000 53 20D-2 0.01701 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (T1U)--O (T1U)--O (T1U)--O (A1G)--V (T1U)--V Eigenvalues -- -0.03071 -0.03071 -0.03071 0.18131 0.19949 1 1 Br 1S 0.00000 0.00000 0.00000 0.00405 0.00000 2 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0.94076 31 16PX 0.67319 32 16PY 0.67319 33 16PZ 0.67319 34 17D 0 1.55046 35 17D+1 1.55046 36 17D-1 1.55046 37 17D+2 1.55046 38 17D-2 1.55046 39 18D 0 0.39807 40 18D+1 0.39807 41 18D-1 0.39807 42 18D+2 0.39807 43 18D-2 0.39807 44 19D 0 0.04684 45 19D+1 0.04684 46 19D-1 0.04684 47 19D+2 0.04684 48 19D-2 0.04684 49 20D 0 0.00463 50 20D+1 0.00463 51 20D-1 0.00463 52 20D+2 0.00463 53 20D-2 0.00463 Condensed to atoms (all electrons): 1 1 Br 36.000000 Mulliken charges: 1 1 Br -1.000000 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -1.000000 Electronic spatial extent (au): = 54.6175 Charge= -1.0000 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= -24.4875 YY= -24.4875 ZZ= -24.4875 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= -0.0000 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= -48.9263 YYYY= -48.9263 ZZZZ= -48.9263 XXXY= -0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -16.3088 XXZZ= -16.3088 YYZZ= -16.3088 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-6.164450522429D+03 KE= 2.571437825576D+03 Symmetry AG KE= 1.573326295890D+03 Symmetry B1G KE= 4.301343240816D+01 Symmetry B2G KE= 4.301343240816D+01 Symmetry B3G KE= 4.301343240816D+01 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 2.896904108205D+02 Symmetry B2U KE= 2.896904108205D+02 Symmetry B3U KE= 2.896904108205D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -482.520490 595.073952 2 (A1G)--O -62.174936 116.675312 3 (T1U)--O -55.992121 116.518724 4 (T1U)--O -55.992121 116.518724 5 (T1U)--O -55.992121 116.518724 6 (A1G)--O -8.393450 28.031360 7 (T1U)--O -6.216204 25.978213 8 (T1U)--O -6.216204 25.978213 9 (T1U)--O -6.216204 25.978213 10 (T2G)--O -2.327817 21.506716 11 (T2G)--O -2.327817 21.506716 12 (T2G)--O -2.327817 21.506716 13 (EG)--O -2.327817 21.506716 14 (EG)--O -2.327817 21.506716 15 (A1G)--O -0.466037 3.869092 16 (T1U)--O -0.030708 2.348268 17 (T1U)--O -0.030708 2.348268 18 (T1U)--O -0.030708 2.348268 19 (A1G)--V 0.181311 0.331683 20 (T1U)--V 0.199490 0.373879 21 (T1U)--V 0.199490 0.373879 22 (T1U)--V 0.199490 0.373879 23 (T2G)--V 0.571363 1.531831 24 (T2G)--V 0.571363 1.531831 25 (T2G)--V 0.571363 1.531831 26 (EG)--V 0.571363 1.531831 27 (EG)--V 0.571363 1.531831 28 (T1U)--V 0.628963 2.155267 29 (T1U)--V 0.628963 2.155267 30 (T1U)--V 0.628963 2.155267 31 (A1G)--V 0.760391 3.378678 32 (T2G)--V 2.075023 6.598453 33 (T2G)--V 2.075023 6.598453 34 (T2G)--V 2.075023 6.598453 35 (EG)--V 2.075023 6.598453 36 (EG)--V 2.075023 6.598453 37 (T1U)--V 2.236113 7.095242 38 (T1U)--V 2.236113 7.095242 39 (T1U)--V 2.236113 7.095242 40 (T2G)--V 6.459535 20.542771 41 (T2G)--V 6.459535 20.542771 42 (T2G)--V 6.459535 20.542771 43 (EG)--V 6.459535 20.542771 44 (EG)--V 6.459535 20.542771 45 (A1G)--V 6.691665 30.526114 46 (T1U)--V 7.817519 31.010050 47 (T1U)--V 7.817519 31.010050 48 (T1U)--V 7.817519 31.010050 49 (A1G)--V 48.027580 178.304241 50 (T1U)--V 290.037303 757.799156 51 (T1U)--V 290.037303 757.799156 52 (T1U)--V 290.037303 757.799156 53 (A1G)--V 1020.771451 2598.214694 Total kinetic energy from orbitals= 2.571437825576D+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: Br(-1) Storage needed: 8963 in NPA, 14577 in NBO ( 104857591 available) GSVD: LWork= 79 too small for GESVD, short by 5066 words or 5066 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Br 1 S Cor( 4S) 2.00000 -8.57000 2 Br 1 S Cor( 1S) 2.00000 -444.10256 3 Br 1 S Cor( 3S) 2.00000 -28.74179 4 Br 1 S Val( 2S) 2.00000 -72.14056 5 Br 1 S Ryd( 7S) 0.00000 24.16023 6 Br 1 S Ryd( 6S) 0.00000 13.08040 7 Br 1 S Ryd( 9S) 0.00000 849.36364 8 Br 1 S Ryd( 5S) 0.00000 8.66595 9 Br 1 S Ryd( 8S) 0.00000 181.16219 10 Br 1 px Cor( 3p) 2.00000 -8.78882 11 Br 1 px Cor( 4p) 2.00000 -6.03320 12 Br 1 px Val( 2p) 2.00000 -47.41701 13 Br 1 px Ryd( 7p) 0.00000 17.38709 14 Br 1 px Ryd( 9p) 0.00000 167.82215 15 Br 1 px Ryd( 8p) 0.00000 106.48822 16 Br 1 px Ryd( 5p) 0.00000 1.03384 17 Br 1 px Ryd( 6p) 0.00000 8.18809 18 Br 1 py Cor( 3p) 2.00000 -8.78882 19 Br 1 py Cor( 4p) 2.00000 -6.03320 20 Br 1 py Val( 2p) 2.00000 -47.41701 21 Br 1 py Ryd( 7p) 0.00000 17.38709 22 Br 1 py Ryd( 9p) 0.00000 167.82215 23 Br 1 py Ryd( 8p) 0.00000 106.48822 24 Br 1 py Ryd( 5p) 0.00000 1.03384 25 Br 1 py Ryd( 6p) 0.00000 8.18809 26 Br 1 pz Cor( 3p) 2.00000 -8.78882 27 Br 1 pz Cor( 4p) 2.00000 -6.03320 28 Br 1 pz Val( 2p) 2.00000 -47.41701 29 Br 1 pz Ryd( 7p) 0.00000 17.38709 30 Br 1 pz Ryd( 9p) 0.00000 167.82215 31 Br 1 pz Ryd( 8p) 0.00000 106.48822 32 Br 1 pz Ryd( 5p) 0.00000 1.03384 33 Br 1 pz Ryd( 6p) 0.00000 8.18809 34 Br 1 dxy Cor( 3d) 2.00000 -2.32782 35 Br 1 dxy Ryd( 6d) 0.00000 5.75433 36 Br 1 dxy Ryd( 4d) 0.00000 0.57260 37 Br 1 dxy Ryd( 5d) 0.00000 2.77899 38 Br 1 dxz Cor( 3d) 2.00000 -2.32782 39 Br 1 dxz Ryd( 6d) 0.00000 5.75433 40 Br 1 dxz Ryd( 4d) 0.00000 0.57260 41 Br 1 dxz Ryd( 5d) 0.00000 2.77899 42 Br 1 dyz Cor( 3d) 2.00000 -2.32782 43 Br 1 dyz Ryd( 6d) 0.00000 5.75433 44 Br 1 dyz Ryd( 4d) 0.00000 0.57260 45 Br 1 dyz Ryd( 5d) 0.00000 2.77899 46 Br 1 dx2y2 Cor( 3d) 2.00000 -2.32782 47 Br 1 dx2y2 Ryd( 6d) 0.00000 5.75433 48 Br 1 dx2y2 Ryd( 4d) 0.00000 0.57260 49 Br 1 dx2y2 Ryd( 5d) 0.00000 2.77899 50 Br 1 dz2 Cor( 3d) 2.00000 -2.32782 51 Br 1 dz2 Ryd( 6d) 0.00000 5.75433 52 Br 1 dz2 Ryd( 4d) 0.00000 0.57260 53 Br 1 dz2 Ryd( 5d) 0.00000 2.77899 WARNING: Population inversion found on atom Br 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Br 1 -1.00000 28.00000 8.00000 0.00000 36.00000 ======================================================================= * Total * -1.00000 28.00000 8.00000 0.00000 36.00000 Natural Population -------------------------------------------------------- Core 28.00000 (100.0000% of 28) Valence 8.00000 (100.0000% of 8) Natural Minimal Basis 36.00000 (100.0000% of 36) Natural Rydberg Basis 0.00000 ( 0.0000% of 36) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Br 1 [core] 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 36.00000 0.00000 14 0 0 4 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 28.00000 (100.000% of 28) Valence Lewis 8.00000 (100.000% of 8) ================== ============================ Total Lewis 36.00000 (100.000% of 36) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 36) Rydberg non-Lewis 0.00000 ( 0.000% of 36) ================== ============================ Total non-Lewis 0.00000 ( 0.000% of 36) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (2.00000) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 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 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 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 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 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 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 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 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 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 9. (2.00000) 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 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 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 0.0000 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 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 0.0000 0.0000 0.0000 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 14. (2.00000) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 15. (2.00000) LP ( 1)Br 1 s(100.00%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (2.00000) LP ( 2)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 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 17. (2.00000) LP ( 3)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 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 18. (2.00000) LP ( 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 19. (0.00000) RY*( 1)Br 1 s(100.00%) 20. (0.00000) RY*( 2)Br 1 s(100.00%) 21. (0.00000) RY*( 3)Br 1 s(100.00%) 22. (0.00000) RY*( 4)Br 1 s(100.00%) 23. (0.00000) RY*( 5)Br 1 s(100.00%) 24. (0.00000) RY*( 6)Br 1 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*( 7)Br 1 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*( 8)Br 1 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 9)Br 1 s( 0.00%)p 1.00(100.00%) 28. (0.00000) RY*(10)Br 1 s( 0.00%)p 1.00(100.00%) 29. (0.00000) RY*(11)Br 1 s( 0.00%)p 1.00(100.00%) 30. (0.00000) RY*(12)Br 1 s( 0.00%)p 1.00(100.00%) 31. (0.00000) RY*(13)Br 1 s( 0.00%)p 1.00(100.00%) 32. (0.00000) RY*(14)Br 1 s( 0.00%)p 1.00(100.00%) 33. (0.00000) RY*(15)Br 1 s( 0.00%)p 1.00(100.00%) 34. (0.00000) RY*(16)Br 1 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*(17)Br 1 s( 0.00%)p 1.00(100.00%) 36. (0.00000) RY*(18)Br 1 s( 0.00%)p 1.00(100.00%) 37. (0.00000) RY*(19)Br 1 s( 0.00%)p 1.00(100.00%) 38. (0.00000) RY*(20)Br 1 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*(21)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 40. (0.00000) RY*(22)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 41. (0.00000) RY*(23)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 42. (0.00000) RY*(24)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 43. (0.00000) RY*(25)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 44. (0.00000) RY*(26)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00000) RY*(27)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00000) RY*(28)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY*(29)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY*(30)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00000) RY*(31)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 50. (0.00000) RY*(32)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00000) RY*(33)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 52. (0.00000) RY*(34)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 53. (0.00000) RY*(35)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 ======================================================================================== 16. LP ( 2)Br 1 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 3)Br 1 -- -- 90.0 90.0 -- -- -- -- 18. LP ( 4)Br 1 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Br) 1. CR ( 1)Br 1 2.00000 -8.57000 2. CR ( 2)Br 1 2.00000 -444.10256 3. CR ( 3)Br 1 2.00000 -28.74179 4. CR ( 4)Br 1 2.00000 -8.78882 5. CR ( 5)Br 1 2.00000 -6.03320 6. CR ( 6)Br 1 2.00000 -8.78882 7. CR ( 7)Br 1 2.00000 -6.03320 8. CR ( 8)Br 1 2.00000 -8.78882 9. CR ( 9)Br 1 2.00000 -6.03320 10. CR ( 10)Br 1 2.00000 -2.32782 11. CR ( 11)Br 1 2.00000 -2.32782 12. CR ( 12)Br 1 2.00000 -2.32782 13. CR ( 13)Br 1 2.00000 -2.32782 14. CR ( 14)Br 1 2.00000 -2.32782 15. LP ( 1)Br 1 2.00000 -72.14056 16. LP ( 2)Br 1 2.00000 -47.41701 17. LP ( 3)Br 1 2.00000 -47.41701 18. LP ( 4)Br 1 2.00000 -47.41701 19. RY*( 1)Br 1 0.00000 24.16023 20. RY*( 2)Br 1 0.00000 13.08040 21. RY*( 3)Br 1 0.00000 849.36364 22. RY*( 4)Br 1 0.00000 8.66595 23. RY*( 5)Br 1 0.00000 181.16219 24. RY*( 6)Br 1 0.00000 17.38709 25. RY*( 7)Br 1 0.00000 167.82215 26. RY*( 8)Br 1 0.00000 106.48822 27. RY*( 9)Br 1 0.00000 1.03384 28. RY*( 10)Br 1 0.00000 8.18809 29. RY*( 11)Br 1 0.00000 17.38709 30. RY*( 12)Br 1 0.00000 167.82215 31. RY*( 13)Br 1 0.00000 106.48822 32. RY*( 14)Br 1 0.00000 1.03384 33. RY*( 15)Br 1 0.00000 8.18809 34. RY*( 16)Br 1 0.00000 17.38709 35. RY*( 17)Br 1 0.00000 167.82215 36. RY*( 18)Br 1 0.00000 106.48822 37. RY*( 19)Br 1 0.00000 1.03384 38. RY*( 20)Br 1 0.00000 8.18809 39. RY*( 21)Br 1 0.00000 5.75433 40. RY*( 22)Br 1 0.00000 0.57260 41. RY*( 23)Br 1 0.00000 2.77899 42. RY*( 24)Br 1 0.00000 5.75433 43. RY*( 25)Br 1 0.00000 0.57260 44. RY*( 26)Br 1 0.00000 2.77899 45. RY*( 27)Br 1 0.00000 5.75433 46. RY*( 28)Br 1 0.00000 0.57260 47. RY*( 29)Br 1 0.00000 2.77899 48. RY*( 30)Br 1 0.00000 5.75433 49. RY*( 31)Br 1 0.00000 0.57260 50. RY*( 32)Br 1 0.00000 2.77899 51. RY*( 33)Br 1 0.00000 5.75433 52. RY*( 34)Br 1 0.00000 0.57260 53. RY*( 35)Br 1 0.00000 2.77899 ------------------------------- Total Lewis 36.00000 (100.0000%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 36.00000 (100.0000%) Charge unit 1 -1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\Br1(1-)\ESSELMAN\11-Sep-2 025\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\Br(-1)\\- 1,1\Br\\Version=ES64L-G16RevC.01\State=1-A1G\HF=-2574.2329165\RMSD=2.9 25e-10\Dipole=0.,0.,0.\Quadrupole=0.,0.,0.,0.,0.,0.\PG=OH [O(Br1)]\\@ The archive entry for this job was punched. NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN. --DICKENS Job cpu time: 0 days 0 hours 0 minutes 2.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 11 07:11:38 2025.