Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/273861/Gau-632635.inp" -scrdir="/scratch/webmo-1704971/273861/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 632636. 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 11-Sep-2025 ****************************************** %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; --- HBr --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H Br 1 B1 Variables: B1 1.42442 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 35 0 0.000000 0.000000 1.424416 --------------------------------------------------------------------- Stoichiometry BrH Framework group C*V[C*(HBr)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 -1.384849 2 35 0 0.000000 0.000000 0.039567 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 250.3049303 250.3049303 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 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 **** 2 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 33 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 13 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. 59 basis functions, 108 primitive gaussians, 63 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 13.0026638160 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 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= 59 RedAO= T EigKep= 1.07D-02 NBF= 29 4 13 13 NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 29 4 13 13 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 (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=15736831. 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) = -2574.74900806 A.U. after 9 cycles NFock= 9 Conv=0.15D-08 -V/T= 2.0011 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -482.83021 -62.48486 -56.30450 -56.30074 -56.30074 Alpha occ. eigenvalues -- -8.70409 -6.53522 -6.52256 -6.52256 -2.64577 Alpha occ. eigenvalues -- -2.64167 -2.64167 -2.63170 -2.63170 -0.80146 Alpha occ. eigenvalues -- -0.45201 -0.31231 -0.31231 Alpha virt. eigenvalues -- -0.02910 0.02901 0.04081 0.05038 0.05038 Alpha virt. eigenvalues -- 0.27481 0.27481 0.28946 0.30956 0.30956 Alpha virt. eigenvalues -- 0.39494 0.40381 0.40381 0.49406 0.59379 Alpha virt. eigenvalues -- 1.42343 1.42343 1.50856 1.76832 1.76832 Alpha virt. eigenvalues -- 1.79016 1.79016 1.92298 1.96590 1.96590 Alpha virt. eigenvalues -- 2.20848 2.56014 6.14528 6.14528 6.16415 Alpha virt. eigenvalues -- 6.16415 6.27581 6.58771 7.52206 7.52206 Alpha virt. eigenvalues -- 7.53828 47.80337 289.73104 289.73104 289.77348 Alpha virt. eigenvalues -- 1020.56850 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.83021 -62.48486 -56.30450 -56.30074 -56.30074 1 1 H 1S 0.00000 0.00004 -0.00008 0.00000 0.00000 2 2S -0.00002 -0.00022 -0.00019 0.00000 0.00000 3 3S 0.00002 0.00034 0.00041 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00004 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00004 6 4PZ -0.00001 -0.00020 0.00002 0.00000 0.00000 7 2 Br 1S 0.38999 -0.12879 -0.00011 0.00000 0.00000 8 2S 0.67428 -0.37673 -0.00032 0.00000 0.00000 9 3S 0.00883 0.62882 0.00055 0.00000 0.00000 10 4S -0.00232 0.49844 0.00042 0.00000 0.00000 11 5S 0.00114 0.04757 0.00003 0.00000 0.00000 12 6S -0.00056 -0.00963 -0.00002 0.00000 0.00000 13 7S 0.00019 0.00272 0.00001 0.00000 0.00000 14 8S -0.00010 -0.00143 -0.00007 0.00000 0.00000 15 9S 0.00001 0.00020 -0.00015 0.00000 0.00000 16 9PX 0.00000 0.00000 0.00000 -0.00032 0.00000 17 9PY 0.00000 0.00000 0.00000 0.00000 -0.00032 18 9PZ 0.00000 0.00004 -0.00024 0.00000 0.00000 19 10PX 0.00000 0.00000 0.00000 0.12678 0.00000 20 10PY 0.00000 0.00000 0.00000 0.00000 0.12678 21 10PZ -0.00000 -0.00010 0.12677 0.00000 0.00000 22 11PX 0.00000 0.00000 0.00000 0.92384 0.00000 23 11PY 0.00000 0.00000 0.00000 0.00000 0.92384 24 11PZ -0.00000 -0.00078 0.92382 0.00000 0.00000 25 12PX 0.00000 0.00000 0.00000 0.03202 0.00000 26 12PY 0.00000 0.00000 0.00000 0.00000 0.03202 27 12PZ 0.00000 -0.00007 0.03210 0.00000 0.00000 28 13PX 0.00000 0.00000 0.00000 -0.01460 0.00000 29 13PY 0.00000 0.00000 0.00000 0.00000 -0.01460 30 13PZ -0.00001 0.00000 -0.01474 0.00000 0.00000 31 14PX 0.00000 0.00000 0.00000 0.00891 0.00000 32 14PY 0.00000 0.00000 0.00000 0.00000 0.00891 33 14PZ 0.00001 0.00010 0.00909 0.00000 0.00000 34 15PX 0.00000 0.00000 0.00000 -0.00296 0.00000 35 15PY 0.00000 0.00000 0.00000 0.00000 -0.00296 36 15PZ -0.00002 -0.00029 -0.00311 0.00000 0.00000 37 16PX 0.00000 0.00000 0.00000 0.00108 0.00000 38 16PY 0.00000 0.00000 0.00000 0.00000 0.00108 39 16PZ 0.00002 0.00021 0.00121 0.00000 0.00000 40 17D 0 0.00000 0.00008 -0.00006 0.00000 0.00000 41 17D+1 0.00000 0.00000 0.00000 -0.00006 0.00000 42 17D-1 0.00000 0.00000 0.00000 0.00000 -0.00006 43 17D+2 0.00000 -0.00000 -0.00000 0.00000 0.00000 44 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 18D 0 -0.00001 -0.00018 0.00004 0.00000 0.00000 46 18D+1 0.00000 0.00000 0.00000 0.00005 0.00000 47 18D-1 0.00000 0.00000 0.00000 0.00000 0.00005 48 18D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 49 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 19D 0 0.00001 0.00022 -0.00003 0.00000 0.00000 51 19D+1 0.00000 0.00000 0.00000 -0.00004 0.00000 52 19D-1 0.00000 0.00000 0.00000 0.00000 -0.00004 53 19D+2 0.00000 -0.00000 -0.00000 0.00000 0.00000 54 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 20D 0 -0.00000 -0.00001 0.00005 0.00000 0.00000 56 20D+1 0.00000 0.00000 0.00000 0.00002 0.00000 57 20D-1 0.00000 0.00000 0.00000 0.00000 0.00002 58 20D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 59 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -8.70409 -6.53522 -6.52256 -6.52256 -2.64577 1 1 H 1S 0.00004 -0.00022 0.00000 0.00000 0.00342 2 2S -0.00080 -0.00074 0.00000 0.00000 0.00529 3 3S 0.00210 0.00012 0.00000 0.00000 -0.01115 4 4PX 0.00000 0.00000 0.00008 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00008 0.00000 6 4PZ -0.00079 -0.00055 0.00000 0.00000 0.00801 7 2 Br 1S 0.05145 0.00026 0.00000 0.00000 -0.00015 8 2S 0.16470 0.00084 0.00000 0.00000 -0.00047 9 3S -0.42156 -0.00216 0.00000 0.00000 0.00112 10 4S -0.45510 -0.00245 0.00000 0.00000 0.00209 11 5S 0.65976 0.00419 0.00000 0.00000 -0.00468 12 6S 0.63223 0.00238 0.00000 0.00000 0.00057 13 7S 0.03393 -0.00029 0.00000 0.00000 0.00073 14 8S -0.01145 0.00053 0.00000 0.00000 0.00141 15 9S 0.00157 -0.00011 0.00000 0.00000 0.00519 16 9PX 0.00000 0.00000 -0.00009 0.00000 0.00000 17 9PY 0.00000 0.00000 0.00000 -0.00009 0.00000 18 9PZ 0.00025 -0.00006 0.00000 0.00000 -0.00112 19 10PX 0.00000 0.00000 -0.05242 0.00000 0.00000 20 10PY 0.00000 0.00000 0.00000 -0.05242 0.00000 21 10PZ 0.00023 -0.05238 0.00000 0.00000 -0.00015 22 11PX 0.00000 0.00000 -0.42324 0.00000 0.00000 23 11PY 0.00000 0.00000 0.00000 -0.42324 0.00000 24 11PZ 0.00188 -0.42292 0.00000 0.00000 -0.00121 25 12PX 0.00000 0.00000 0.87940 0.00000 0.00000 26 12PY 0.00000 0.00000 0.00000 0.87940 0.00000 27 12PZ -0.00368 0.87829 0.00000 0.00000 0.00261 28 13PX 0.00000 0.00000 0.24726 0.00000 0.00000 29 13PY 0.00000 0.00000 0.00000 0.24726 0.00000 30 13PZ -0.00205 0.24799 0.00000 0.00000 0.00270 31 14PX 0.00000 0.00000 0.03217 0.00000 0.00000 32 14PY 0.00000 0.00000 0.00000 0.03217 0.00000 33 14PZ 0.00084 0.03284 0.00000 0.00000 -0.00592 34 15PX 0.00000 0.00000 0.00085 0.00000 0.00000 35 15PY 0.00000 0.00000 0.00000 0.00085 0.00000 36 15PZ -0.00154 0.00036 0.00000 0.00000 0.00934 37 16PX 0.00000 0.00000 0.00023 0.00000 0.00000 38 16PY 0.00000 0.00000 0.00000 0.00023 0.00000 39 16PZ 0.00136 0.00014 0.00000 0.00000 -0.00831 40 17D 0 0.00108 -0.00165 0.00000 0.00000 0.80943 41 17D+1 0.00000 0.00000 -0.00154 0.00000 0.00000 42 17D-1 0.00000 0.00000 0.00000 -0.00154 0.00000 43 17D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 44 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 18D 0 0.00058 -0.00104 0.00000 0.00000 0.28314 46 18D+1 0.00000 0.00000 -0.00112 0.00000 0.00000 47 18D-1 0.00000 0.00000 0.00000 -0.00112 0.00000 48 18D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 49 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 19D 0 0.00046 0.00018 0.00000 0.00000 0.04231 51 19D+1 0.00000 0.00000 0.00025 0.00000 0.00000 52 19D-1 0.00000 0.00000 0.00000 0.00025 0.00000 53 19D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 54 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 20D 0 -0.00008 0.00029 0.00000 0.00000 0.01689 56 20D+1 0.00000 0.00000 -0.00003 0.00000 0.00000 57 20D-1 0.00000 0.00000 0.00000 -0.00003 0.00000 58 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000 59 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -2.64167 -2.64167 -2.63170 -2.63170 -0.80146 1 1 H 1S 0.00000 0.00000 0.00000 0.00000 0.08402 2 2S 0.00000 0.00000 -0.00000 0.00000 0.10922 3 3S 0.00000 0.00000 0.00000 0.00000 -0.00039 4 4PX 0.00000 -0.00071 0.00000 0.00000 0.00000 5 4PY -0.00071 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 -0.00000 0.00000 0.02260 7 2 Br 1S 0.00000 0.00000 0.00000 0.00000 -0.01581 8 2S 0.00000 0.00000 0.00000 0.00000 -0.05114 9 3S 0.00000 0.00000 0.00000 0.00000 0.13780 10 4S 0.00000 0.00000 -0.00000 0.00000 0.16978 11 5S 0.00000 0.00000 0.00000 0.00000 -0.33340 12 6S 0.00000 0.00000 -0.00000 0.00000 -0.41785 13 7S 0.00000 0.00000 0.00000 0.00000 0.78464 14 8S 0.00000 0.00000 -0.00000 0.00000 0.34749 15 9S 0.00000 0.00000 -0.00000 0.00000 0.00545 16 9PX 0.00000 -0.00003 0.00000 0.00000 0.00000 17 9PY -0.00003 0.00000 0.00000 0.00000 0.00000 18 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00210 19 10PX 0.00000 -0.00014 0.00000 0.00000 0.00000 20 10PY -0.00014 0.00000 0.00000 0.00000 0.00000 21 10PZ 0.00000 0.00000 0.00000 0.00000 -0.00184 22 11PX 0.00000 -0.00111 0.00000 0.00000 0.00000 23 11PY -0.00111 0.00000 0.00000 0.00000 0.00000 24 11PZ 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16PX 0.61507 38 16PY 0.61507 39 16PZ 0.27349 40 17D 0 1.54967 41 17D+1 1.54980 42 17D-1 1.54980 43 17D+2 1.55152 44 17D-2 1.55152 45 18D 0 0.40086 46 18D+1 0.39838 47 18D-1 0.39838 48 18D+2 0.39736 49 18D-2 0.39736 50 19D 0 0.05124 51 19D+1 0.04748 52 19D-1 0.04748 53 19D+2 0.04663 54 19D-2 0.04663 55 20D 0 0.01604 56 20D+1 0.00586 57 20D-1 0.00586 58 20D+2 0.00449 59 20D-2 0.00449 Condensed to atoms (all electrons): 1 2 1 H 0.572579 0.293974 2 Br 0.293974 34.839473 Mulliken charges: 1 1 H 0.133447 2 Br -0.133447 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 Br -0.000000 Electronic spatial extent (au): = 48.7075 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.9313 Tot= 0.9313 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.1473 YY= -20.1473 ZZ= -15.7438 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4678 YY= -1.4678 ZZ= 2.9356 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.5281 XYY= 0.0000 XXY= 0.0000 XXZ= 0.3364 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.3364 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26.1801 YYYY= -26.1801 ZZZZ= -21.7616 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.7267 XXZZ= -8.9076 YYZZ= -8.9076 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.300266381605D+01 E-N=-6.180579077033D+03 KE= 2.571943715201D+03 Symmetry A1 KE= 1.862341482922D+03 Symmetry A2 KE= 4.304447293773D+01 Symmetry B1 KE= 3.332788796704D+02 Symmetry B2 KE= 3.332788796704D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.830210 595.073842 2 O -62.484858 116.675293 3 O -56.304503 116.514383 4 O -56.300743 116.520347 5 O -56.300743 116.520347 6 O -8.704091 28.028967 7 O -6.535217 25.952823 8 O -6.522557 25.987438 9 O -6.522557 25.987438 10 O -2.645770 21.463771 11 O -2.641667 21.496196 12 O -2.641667 21.496196 13 O -2.631704 21.522238 14 O -2.631704 21.522236 15 O -0.801461 3.656610 16 O -0.452006 2.282814 17 O -0.312307 2.635458 18 O -0.312307 2.635458 19 V -0.029098 1.323103 20 V 0.029010 0.684111 21 V 0.040807 0.271299 22 V 0.050380 0.334141 23 V 0.050380 0.334141 24 V 0.274815 1.573510 25 V 0.274815 1.573510 26 V 0.289457 1.001319 27 V 0.309558 1.575967 28 V 0.309558 1.575967 29 V 0.394938 2.151143 30 V 0.403805 1.982673 31 V 0.403805 1.982673 32 V 0.494060 2.728838 33 V 0.593791 1.998386 34 V 1.423429 2.196038 35 V 1.423429 2.196038 36 V 1.508564 4.056532 37 V 1.768319 6.545204 38 V 1.768319 6.545204 39 V 1.790160 6.565284 40 V 1.790160 6.565279 41 V 1.922978 6.700478 42 V 1.965900 6.992195 43 V 1.965900 6.992195 44 V 2.208479 5.774099 45 V 2.560136 4.692265 46 V 6.145281 20.543390 47 V 6.145281 20.543390 48 V 6.164145 20.516286 49 V 6.164146 20.516283 50 V 6.275809 23.312724 51 V 6.587706 27.757276 52 V 7.522062 30.978173 53 V 7.522062 30.978173 54 V 7.538280 31.064951 55 V 47.803374 178.356873 56 V 289.731044 757.800233 57 V 289.731044 757.800233 58 V 289.773476 757.840003 59 V 1020.568501 2598.335752 Total kinetic energy from orbitals= 2.571943715201D+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: HBr Storage needed: 11003 in NPA, 16287 in NBO (********** available) GSVD: LWork= 127 too small for GESVD, short by 6230 words or 6230 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.79711 -0.18726 2 H 1 S Ryd( 3S) 0.00035 1.52197 3 H 1 S Ryd( 2S) 0.00003 0.99916 4 H 1 px Ryd( 2p) 0.00101 1.35980 5 H 1 py Ryd( 2p) 0.00101 1.35980 6 H 1 pz Ryd( 2p) 0.00377 1.96727 7 Br 2 S Cor( 1S) 2.00000 -481.64462 8 Br 2 S Cor( 2S) 2.00000 -61.02473 9 Br 2 S Cor( 3S) 1.99985 -11.10716 10 Br 2 S Val( 4S) 1.90347 -0.95661 11 Br 2 S Ryd( 5S) 0.00061 0.46901 12 Br 2 S Ryd( 6S) 0.00001 0.84386 13 Br 2 S Ryd( 7S) 0.00000 40.66330 14 Br 2 S Ryd( 8S) 0.00000 66.84653 15 Br 2 S Ryd( 9S) 0.00000 966.57735 16 Br 2 px Cor( 2p) 2.00000 -56.13843 17 Br 2 px Cor( 3p) 2.00000 -6.67674 18 Br 2 px Val( 4p) 1.99708 -0.31929 19 Br 2 px Ryd( 5p) 0.00035 0.51296 20 Br 2 px Ryd( 7p) 0.00000 1.97036 21 Br 2 px Ryd( 6p) 0.00000 1.13652 22 Br 2 px Ryd( 8p) 0.00000 6.90024 23 Br 2 px Ryd( 9p) 0.00000 289.14899 24 Br 2 py Cor( 2p) 2.00000 -56.13843 25 Br 2 py Cor( 3p) 2.00000 -6.67674 26 Br 2 py Val( 4p) 1.99708 -0.31929 27 Br 2 py Ryd( 5p) 0.00035 0.51296 28 Br 2 py Ryd( 7p) 0.00000 1.97036 29 Br 2 py Ryd( 6p) 0.00000 1.13652 30 Br 2 py Ryd( 8p) 0.00000 6.90024 31 Br 2 py Ryd( 9p) 0.00000 289.14899 32 Br 2 pz Cor( 2p) 2.00000 -56.14204 33 Br 2 pz Cor( 3p) 1.99992 -6.68662 34 Br 2 pz Val( 4p) 1.28774 -0.28338 35 Br 2 pz Ryd( 5p) 0.00226 0.50581 36 Br 2 pz Ryd( 7p) 0.00001 2.18416 37 Br 2 pz Ryd( 6p) 0.00001 1.12737 38 Br 2 pz Ryd( 8p) 0.00000 6.85453 39 Br 2 pz Ryd( 9p) 0.00000 289.13069 40 Br 2 dxy Cor( 3d) 2.00000 -2.63170 41 Br 2 dxy Ryd( 4d) 0.00000 0.44752 42 Br 2 dxy Ryd( 5d) 0.00000 1.65220 43 Br 2 dxy Ryd( 6d) 0.00000 6.16414 44 Br 2 dxz Cor( 3d) 2.00000 -2.64168 45 Br 2 dxz Ryd( 4d) 0.00147 0.47159 46 Br 2 dxz Ryd( 5d) 0.00010 1.63813 47 Br 2 dxz Ryd( 6d) 0.00000 6.14529 48 Br 2 dyz Cor( 3d) 2.00000 -2.64168 49 Br 2 dyz Ryd( 4d) 0.00147 0.47159 50 Br 2 dyz Ryd( 5d) 0.00010 1.63813 51 Br 2 dyz Ryd( 6d) 0.00000 6.14529 52 Br 2 dx2y2 Cor( 3d) 2.00000 -2.63170 53 Br 2 dx2y2 Ryd( 4d) 0.00000 0.44752 54 Br 2 dx2y2 Ryd( 5d) 0.00000 1.65220 55 Br 2 dx2y2 Ryd( 6d) 0.00000 6.16414 56 Br 2 dz2 Cor( 3d) 1.99947 -2.64464 57 Br 2 dz2 Ryd( 4d) 0.00527 0.74516 58 Br 2 dz2 Ryd( 5d) 0.00012 1.75650 59 Br 2 dz2 Ryd( 6d) 0.00000 6.28656 WARNING: Population inversion found on atom H 1 Population inversion found on atom Br 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.19673 0.00000 0.79711 0.00615 0.80327 Br 2 -0.19673 27.99923 7.18538 0.01212 35.19673 ======================================================================= * Total * -0.00000 27.99923 7.98249 0.01828 36.00000 Natural Population -------------------------------------------------------- Core 27.99923 ( 99.9973% of 28) Valence 7.98249 ( 99.7811% of 8) Natural Minimal Basis 35.98172 ( 99.9492% of 36) Natural Rydberg Basis 0.01828 ( 0.0508% of 36) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.80)2p( 0.01) Br 2 [core]4S( 1.90)4p( 5.28)4d( 0.01) 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 35.99703 0.00297 14 1 0 3 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 27.99923 ( 99.997% of 28) Valence Lewis 7.99780 ( 99.972% of 8) ================== ============================ Total Lewis 35.99703 ( 99.992% of 36) ----------------------------------------------------- Valence non-Lewis 0.00047 ( 0.001% of 36) Rydberg non-Lewis 0.00250 ( 0.007% of 36) ================== ============================ Total non-Lewis 0.00297 ( 0.008% of 36) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) H 1 -Br 2 ( 40.03%) 0.6327* H 1 s( 99.54%)p 0.00( 0.46%) -0.9977 0.0000 -0.0000 0.0000 0.0000 -0.0679 ( 59.97%) 0.7744*Br 2 s( 11.98%)p 7.31( 87.58%)d 0.04( 0.44%) 0.0000 0.0000 0.0000 -0.3454 -0.0217 -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 0.9349 0.0418 0.0008 0.0008 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 -0.0659 -0.0096 -0.0001 2. (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 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 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 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (1.99985) 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 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 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 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 6. (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 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 7. (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 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 8. (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 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 9. (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 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 10. (1.99992) 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 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 11. (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 0.0000 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 12. (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 0.0000 0.0000 0.0000 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 13. (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 0.0000 0.0000 0.0000 0.0000 0.0000 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 14. (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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 15. (1.99947) 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 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 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 16. (1.99980) LP ( 1)Br 2 s( 88.03%)p 0.14( 11.97%)d 0.00( 0.00%) -0.0000 0.0000 -0.0000 0.9382 -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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.3459 0.0086 -0.0017 -0.0021 -0.0005 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 -0.0046 0.0018 -0.0014 17. (1.99900) LP ( 2)Br 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.9995 -0.0132 0.0001 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 -0.0271 0.0069 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 18. (1.99900) LP ( 3)Br 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.9995 -0.0132 0.0001 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 -0.0271 0.0069 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (0.00101) RY*( 1) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 20. (0.00101) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 21. (0.00037) RY*( 3) H 1 s( 93.03%)p 0.07( 6.97%) 0.0180 0.9643 0.0108 0.0000 0.0000 -0.2639 22. (0.00005) RY*( 4) H 1 s( 38.28%)p 1.61( 61.72%) 23. (0.00002) RY*( 5) H 1 s( 69.14%)p 0.45( 30.86%) 24. (0.00003) RY*( 1)Br 2 s( 15.32%)p 1.02( 15.60%)d 4.51( 69.08%) 25. (0.00001) RY*( 2)Br 2 s( 88.25%)p 0.00( 0.24%)d 0.13( 11.51%) 26. (0.00000) RY*( 3)Br 2 s( 99.49%)p 0.00( 0.00%)d 0.01( 0.51%) 27. (0.00000) RY*( 4)Br 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 28. (0.00000) RY*( 5)Br 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 29. (0.00000) RY*( 6)Br 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 30. (0.00000) RY*( 7)Br 2 s( 0.00%)p 1.00(100.00%) 31. (0.00000) RY*( 8)Br 2 s( 0.00%)p 1.00(100.00%) 32. (0.00000) RY*( 9)Br 2 s( 0.00%)p 1.00(100.00%) 33. (0.00000) RY*(10)Br 2 s( 0.00%)p 1.00(100.00%) 34. (0.00000) RY*(11)Br 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 35. (0.00000) RY*(12)Br 2 s( 0.00%)p 1.00(100.00%) 36. (0.00000) RY*(13)Br 2 s( 0.00%)p 1.00(100.00%) 37. (0.00000) RY*(14)Br 2 s( 0.00%)p 1.00(100.00%) 38. (0.00000) RY*(15)Br 2 s( 0.00%)p 1.00(100.00%) 39. (0.00001) RY*(16)Br 2 s( 0.40%)p99.99( 97.02%)d 6.41( 2.58%) 40. (0.00000) RY*(17)Br 2 s( 1.18%)p74.09( 87.44%)d 9.64( 11.38%) 41. (0.00000) RY*(18)Br 2 s( 0.01%)p99.99( 99.80%)d15.28( 0.19%) 42. (0.00000) RY*(19)Br 2 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) 43. (0.00000) RY*(20)Br 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.01%) 44. (0.00000) RY*(21)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00000) RY*(22)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00000) RY*(23)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY*(24)Br 2 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 48. (0.00000) RY*(25)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00000) RY*(26)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 50. (0.00000) RY*(27)Br 2 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 51. (0.00000) RY*(28)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 52. (0.00000) RY*(29)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 53. (0.00000) RY*(30)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 54. (0.00000) RY*(31)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 55. (0.00000) RY*(32)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 56. (0.00000) RY*(33)Br 2 s( 95.04%)p 0.00( 0.04%)d 0.05( 4.92%) 57. (0.00000) RY*(34)Br 2 s( 0.26%)p 1.24( 0.32%)d99.99( 99.42%) 58. (0.00000) RY*(35)Br 2 s( 0.03%)p 1.42( 0.05%)d99.99( 99.92%) 59. (0.00047) BD*( 1) H 1 -Br 2 ( 59.97%) 0.7744* H 1 s( 99.54%)p 0.00( 0.46%) -0.9977 0.0000 -0.0000 0.0000 0.0000 -0.0679 ( 40.03%) -0.6327*Br 2 s( 11.98%)p 7.31( 87.58%)d 0.04( 0.44%) 0.0000 0.0000 0.0000 -0.3454 -0.0217 -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 0.9349 0.0418 0.0008 0.0008 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 -0.0659 -0.0096 -0.0001 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 ======================================================================================== 17. LP ( 2)Br 2 -- -- 90.0 0.0 -- -- -- -- 18. LP ( 3)Br 2 -- -- 90.0 90.0 -- -- -- -- 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 4. CR ( 3)Br 2 / 21. RY*( 3) H 1 1.23 12.53 0.111 15. CR ( 14)Br 2 / 59. BD*( 1) H 1 -Br 2 0.82 2.74 0.042 16. LP ( 1)Br 2 / 21. RY*( 3) H 1 0.69 2.32 0.036 17. LP ( 2)Br 2 / 19. RY*( 1) H 1 1.05 1.68 0.037 18. LP ( 3)Br 2 / 20. RY*( 2) H 1 1.05 1.68 0.037 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (HBr) 1. BD ( 1) H 1 -Br 2 2.00000 -0.60461 2. CR ( 1)Br 2 2.00000 -481.64462 3. CR ( 2)Br 2 2.00000 -61.02473 4. CR ( 3)Br 2 1.99985 -11.10726 21(v) 5. CR ( 4)Br 2 2.00000 -56.13843 6. CR ( 5)Br 2 2.00000 -6.67673 7. CR ( 6)Br 2 2.00000 -56.13843 8. CR ( 7)Br 2 2.00000 -6.67673 9. CR ( 8)Br 2 2.00000 -56.14204 10. CR ( 9)Br 2 1.99992 -6.68662 11. CR ( 10)Br 2 2.00000 -2.63170 12. CR ( 11)Br 2 2.00000 -2.64168 13. CR ( 12)Br 2 2.00000 -2.64168 14. CR ( 13)Br 2 2.00000 -2.63170 15. CR ( 14)Br 2 1.99947 -2.64464 59(g) 16. LP ( 1)Br 2 1.99980 -0.90115 21(v) 17. LP ( 2)Br 2 1.99900 -0.31958 19(v) 18. LP ( 3)Br 2 1.99900 -0.31958 20(v) 19. RY*( 1) H 1 0.00101 1.35980 20. RY*( 2) H 1 0.00101 1.35980 21. RY*( 3) H 1 0.00037 1.42089 22. RY*( 4) H 1 0.00005 2.07739 23. RY*( 5) H 1 0.00002 0.98863 24. RY*( 1)Br 2 0.00003 0.85027 25. RY*( 2)Br 2 0.00001 0.92236 26. RY*( 3)Br 2 0.00000 40.57599 27. RY*( 4)Br 2 0.00000 66.84156 28. RY*( 5)Br 2 0.00000 966.56869 29. RY*( 6)Br 2 0.00000 0.51307 30. RY*( 7)Br 2 0.00000 1.97036 31. RY*( 8)Br 2 0.00000 1.13652 32. RY*( 9)Br 2 0.00000 6.90024 33. RY*( 10)Br 2 0.00000 289.14899 34. RY*( 11)Br 2 0.00000 0.51307 35. RY*( 12)Br 2 0.00000 1.97036 36. RY*( 13)Br 2 0.00000 1.13652 37. RY*( 14)Br 2 0.00000 6.90024 38. RY*( 15)Br 2 0.00000 289.14899 39. RY*( 16)Br 2 0.00001 0.56318 40. RY*( 17)Br 2 0.00000 2.07162 41. RY*( 18)Br 2 0.00000 1.13361 42. RY*( 19)Br 2 0.00000 6.88176 43. RY*( 20)Br 2 0.00000 289.17992 44. RY*( 21)Br 2 0.00000 0.44752 45. RY*( 22)Br 2 0.00000 1.65220 46. RY*( 23)Br 2 0.00000 6.16414 47. RY*( 24)Br 2 0.00000 0.47186 48. RY*( 25)Br 2 0.00000 1.63804 49. RY*( 26)Br 2 0.00000 6.14529 50. RY*( 27)Br 2 0.00000 0.47186 51. RY*( 28)Br 2 0.00000 1.63804 52. RY*( 29)Br 2 0.00000 6.14529 53. RY*( 30)Br 2 0.00000 0.44752 54. RY*( 31)Br 2 0.00000 1.65220 55. RY*( 32)Br 2 0.00000 6.16414 56. RY*( 33)Br 2 0.00000 0.50722 57. RY*( 34)Br 2 0.00000 1.61466 58. RY*( 35)Br 2 0.00000 6.26544 59. BD*( 1) H 1 -Br 2 0.00047 0.09464 ------------------------------- Total Lewis 35.99703 ( 99.9917%) Valence non-Lewis 0.00047 ( 0.0013%) Rydberg non-Lewis 0.00250 ( 0.0069%) ------------------------------- Total unit 1 36.00000 (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)\Br1H1\ESSELMAN\11-Sep-202 5\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\HBr\\0,1\H\ Br,1,1.424416\\Version=ES64L-G16RevC.01\State=1-SG\HF=-2574.7490081\RM SD=1.506e-09\Dipole=0.,0.,-0.366412\Quadrupole=-1.0912911,-1.0912911,2 .1825823,0.,0.,0.\PG=C*V [C*(H1Br1)]\\@ The archive entry for this job was punched. THE FIRST MORNING OF CREATION WROTE WHAT THE LAST DAWN OF RECKONING SHALL READ. -- OMAR KHAYYAM Job cpu time: 0 days 0 hours 1 minutes 8.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.7 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 11 09:00:58 2025.