Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 980. 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. 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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: EM64W-G09RevD.01 13-Apr-2013 02-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\cd1017\Desktop\year 2 comp\MiniPro\HBr2-\cd1017_y2_HBr 2_optfr.chk Default route: MaxDisk=10GB ------------------------------------------------------------ # opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ------------------------------------------------------------ 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; -------------------- cd1017_y2_HBr2_optfr -------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 H -1.41304 0.34161 0. Br -2.85304 0.34161 0. Br 0.02696 0.34161 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.44 estimate D2E/DX2 ! ! R2 R(1,3) 1.44 estimate D2E/DX2 ! ! A1 L(2,1,3,-2,-1) 180.0 estimate D2E/DX2 ! ! A2 L(2,1,3,-3,-2) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.413043 0.341615 0.000000 2 35 0 -2.853043 0.341615 0.000000 3 35 0 0.026957 0.341615 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 Br 1.440000 0.000000 3 Br 1.440000 2.880000 0.000000 Stoichiometry Br2H(1-) Framework group D*H[O(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 1 0 0.000000 0.000000 0.000000 2 35 0 0.000000 0.000000 1.440000 3 35 0 0.000000 0.000000 -1.440000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.5441315 1.5441315 Standard basis: 6-31G(d,p) (6D, 7F) There are 18 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 17 symmetry adapted cartesian basis functions of B1U symmetry. There are 7 symmetry adapted cartesian basis functions of B2U symmetry. There are 7 symmetry adapted cartesian basis functions of B3U symmetry. There are 18 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 17 symmetry adapted basis functions of B1U symmetry. There are 7 symmetry adapted basis functions of B2U symmetry. There are 7 symmetry adapted basis functions of B3U symmetry. 65 basis functions, 173 primitive gaussians, 65 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 250.8079478213 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 65 RedAO= T EigKep= 1.04D-03 NBF= 18 2 6 6 2 17 7 7 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 6 6 2 17 7 7 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) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (DLTU) (DLTG) (DLTU) (DLTG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) Virtual (SGG) (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) (PIG) (PIG) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (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=3341874. 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) = -5144.06268736 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0060 ********************************************************************** 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) (DLTU) (DLTG) (DLTU) (DLTG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) Virtual (SGG) (SGG) (SGU) (PIU) (PIU) (SGU) (DLTG) (DLTG) (PIG) (PIG) (SGG) (PIU) (PIU) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -482.64905-482.64880 -61.61444 -61.61195 -56.13280 Alpha occ. eigenvalues -- -56.13237 -56.13108 -56.13108 -56.13093 -56.13093 Alpha occ. eigenvalues -- -8.32777 -8.32699 -6.27643 -6.27642 -6.27129 Alpha occ. eigenvalues -- -6.27129 -6.27128 -6.27128 -2.39384 -2.39361 Alpha occ. eigenvalues -- -2.39161 -2.39161 -2.39159 -2.39159 -2.38762 Alpha occ. eigenvalues -- -2.38762 -2.38762 -2.38762 -0.58358 -0.49521 Alpha occ. eigenvalues -- -0.24526 -0.08628 -0.08628 -0.05143 -0.05143 Alpha occ. eigenvalues -- -0.03182 Alpha virt. eigenvalues -- 0.33315 0.42113 0.49396 0.58976 0.58976 Alpha virt. eigenvalues -- 0.66062 0.68757 0.68757 0.69181 0.69181 Alpha virt. eigenvalues -- 0.69782 0.69985 0.69985 0.70686 0.70686 Alpha virt. eigenvalues -- 0.81985 0.81985 1.09302 1.17287 1.34852 Alpha virt. eigenvalues -- 1.78677 1.82191 2.37991 2.37991 2.91439 Alpha virt. eigenvalues -- 8.76774 8.91369 71.37488 74.35073 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGU)--O (SGG)--O (SGU)--O Eigenvalues -- -482.64905-482.64880 -61.61444 -61.61195 -56.13280 1 1 H 1S 0.00000 -0.00047 0.00000 -0.00416 0.00000 2 2S 0.00000 -0.00025 0.00000 -0.00203 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 3PZ 0.00045 0.00000 0.00371 0.00000 -0.00504 6 2 Br 1S 0.70343 0.70335 -0.29801 -0.29838 -0.00005 7 2S 0.02269 0.02228 0.82497 0.82277 0.00004 8 3S -0.03015 -0.02887 -0.19638 -0.18920 -0.00002 9 4S -0.03045 -0.02888 -0.28317 -0.27660 0.00091 10 5S -0.01725 -0.01708 -0.14901 -0.15083 0.00470 11 6S -0.01355 -0.01063 -0.11741 -0.09397 -0.01197 12 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 7PZ 0.00000 -0.00001 -0.00005 -0.00006 0.69076 15 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 8PZ -0.00001 0.00003 -0.00005 0.00029 0.04385 18 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 9PZ -0.00005 -0.00013 -0.00048 -0.00114 -0.01492 21 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 10PZ 0.00066 -0.00019 0.00570 -0.00159 0.00822 24 11XX 0.02892 0.02741 0.25399 0.24657 -0.00027 25 11YY 0.02892 0.02741 0.25399 0.24657 -0.00027 26 11ZZ 0.02894 0.02741 0.25420 0.24656 -0.00021 27 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 28 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 12XX 0.00748 0.00653 0.06467 0.05758 0.00303 31 12YY 0.00748 0.00653 0.06467 0.05758 0.00303 32 12ZZ 0.00708 0.00670 0.06123 0.05907 0.00371 33 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3 Br 1S -0.70343 0.70335 0.29801 -0.29838 0.00005 37 2S -0.02269 0.02228 -0.82497 0.82277 -0.00004 38 3S 0.03015 -0.02887 0.19638 -0.18920 0.00002 39 4S 0.03045 -0.02888 0.28317 -0.27660 -0.00091 40 5S 0.01725 -0.01708 0.14901 -0.15083 -0.00470 41 6S 0.01355 -0.01063 0.11741 -0.09397 0.01197 42 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 7PZ 0.00000 0.00001 -0.00005 0.00006 0.69076 45 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 8PZ -0.00001 -0.00003 -0.00005 -0.00029 0.04385 48 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 9PZ -0.00005 0.00013 -0.00048 0.00114 -0.01492 51 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 10PZ 0.00066 0.00019 0.00570 0.00159 0.00822 54 11XX -0.02892 0.02741 -0.25399 0.24657 0.00027 55 11YY -0.02892 0.02741 -0.25399 0.24657 0.00027 56 11ZZ -0.02894 0.02741 -0.25420 0.24656 0.00021 57 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 58 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 12XX -0.00748 0.00653 -0.06467 0.05758 -0.00303 61 12YY -0.00748 0.00653 -0.06467 0.05758 -0.00303 62 12ZZ -0.00708 0.00670 -0.06123 0.05907 -0.00371 63 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 64 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 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 -- -56.13237 -56.13108 -56.13108 -56.13093 -56.13093 1 1 H 1S -0.00290 0.00000 0.00000 0.00000 0.00000 2 2S -0.01423 0.00000 0.00000 0.00000 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00050 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.00050 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 Br 1S 0.00008 0.00000 0.00000 0.00000 0.00000 7 2S 0.00049 0.00000 0.00000 0.00000 0.00000 8 3S -0.00176 0.00000 0.00000 0.00000 0.00000 9 4S -0.00084 0.00000 0.00000 0.00000 0.00000 10 5S -0.00431 0.00000 0.00000 0.00000 0.00000 11 6S 0.00794 0.00000 0.00000 0.00000 0.00000 12 7PX 0.00000 0.69092 0.00000 0.69095 0.00000 13 7PY 0.00000 0.00000 0.69092 0.00000 0.69095 14 7PZ 0.69083 0.00000 0.00000 0.00000 0.00000 15 8PX 0.00000 0.04327 0.00000 0.04319 0.00000 16 8PY 0.00000 0.00000 0.04327 0.00000 0.04319 17 8PZ 0.04359 0.00000 0.00000 0.00000 0.00000 18 9PX 0.00000 -0.01283 0.00000 -0.01235 0.00000 19 9PY 0.00000 0.00000 -0.01283 0.00000 -0.01235 20 9PZ -0.01355 0.00000 0.00000 0.00000 0.00000 21 10PX 0.00000 0.00581 0.00000 0.00470 0.00000 22 10PY 0.00000 0.00000 0.00581 0.00000 0.00470 23 10PZ -0.00035 0.00000 0.00000 0.00000 0.00000 24 11XX 0.00171 0.00000 0.00000 0.00000 0.00000 25 11YY 0.00171 0.00000 0.00000 0.00000 0.00000 26 11ZZ 0.00130 0.00000 0.00000 0.00000 0.00000 27 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 28 11XZ 0.00000 0.00005 0.00000 -0.00005 0.00000 29 11YZ 0.00000 0.00000 0.00005 0.00000 -0.00005 30 12XX -0.00058 0.00000 0.00000 0.00000 0.00000 31 12YY -0.00058 0.00000 0.00000 0.00000 0.00000 32 12ZZ 0.00362 0.00000 0.00000 0.00000 0.00000 33 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 12XZ 0.00000 -0.00034 0.00000 0.00034 0.00000 35 12YZ 0.00000 0.00000 -0.00034 0.00000 0.00034 36 3 Br 1S 0.00008 0.00000 0.00000 0.00000 0.00000 37 2S 0.00049 0.00000 0.00000 0.00000 0.00000 38 3S -0.00176 0.00000 0.00000 0.00000 0.00000 39 4S -0.00084 0.00000 0.00000 0.00000 0.00000 40 5S -0.00431 0.00000 0.00000 0.00000 0.00000 41 6S 0.00794 0.00000 0.00000 0.00000 0.00000 42 7PX 0.00000 -0.69092 0.00000 0.69095 0.00000 43 7PY 0.00000 0.00000 -0.69092 0.00000 0.69095 44 7PZ -0.69083 0.00000 0.00000 0.00000 0.00000 45 8PX 0.00000 -0.04327 0.00000 0.04319 0.00000 46 8PY 0.00000 0.00000 -0.04327 0.00000 0.04319 47 8PZ -0.04359 0.00000 0.00000 0.00000 0.00000 48 9PX 0.00000 0.01283 0.00000 -0.01235 0.00000 49 9PY 0.00000 0.00000 0.01283 0.00000 -0.01235 50 9PZ 0.01355 0.00000 0.00000 0.00000 0.00000 51 10PX 0.00000 -0.00581 0.00000 0.00470 0.00000 52 10PY 0.00000 0.00000 -0.00581 0.00000 0.00470 53 10PZ 0.00035 0.00000 0.00000 0.00000 0.00000 54 11XX 0.00171 0.00000 0.00000 0.00000 0.00000 55 11YY 0.00171 0.00000 0.00000 0.00000 0.00000 56 11ZZ 0.00130 0.00000 0.00000 0.00000 0.00000 57 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 58 11XZ 0.00000 0.00005 0.00000 0.00005 0.00000 59 11YZ 0.00000 0.00000 0.00005 0.00000 0.00005 60 12XX -0.00058 0.00000 0.00000 0.00000 0.00000 61 12YY -0.00058 0.00000 0.00000 0.00000 0.00000 62 12ZZ 0.00362 0.00000 0.00000 0.00000 0.00000 63 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 64 12XZ 0.00000 -0.00034 0.00000 -0.00034 0.00000 65 12YZ 0.00000 0.00000 -0.00034 0.00000 -0.00034 11 12 13 14 15 (SGU)--O (SGG)--O (SGG)--O (SGU)--O (PIG)--O Eigenvalues -- -8.32777 -8.32699 -6.27643 -6.27642 -6.27129 1 1 H 1S 0.00000 0.00624 0.00175 0.00000 0.00000 2 2S 0.00000 0.00078 0.01189 0.00000 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 3PZ -0.00455 0.00000 0.00000 0.00219 0.00000 6 2 Br 1S 0.11866 0.11881 0.00025 0.00026 0.00000 7 2S -0.66455 -0.66344 -0.00166 -0.00163 0.00000 8 3S 0.61143 0.60738 0.00215 0.00202 0.00000 9 4S 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0.00000 0.00000 0.00000 57 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 58 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 12XX -0.03647 0.00000 0.00000 0.00000 0.00000 61 12YY -0.03647 0.00000 0.00000 0.00000 0.00000 62 12ZZ -0.04492 0.00000 0.00000 0.00000 0.00000 63 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 64 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 8PY 2.46472 47 8PZ 0.00000 2.45354 48 9PX 0.00000 0.00000 0.65130 49 9PY -0.11738 0.00000 0.00000 0.65130 50 9PZ 0.00000 -0.11277 0.00000 0.00000 0.64890 51 10PX 0.00000 0.00000 0.42962 0.00000 0.00000 52 10PY -0.04360 0.00000 0.00000 0.42962 0.00000 53 10PZ 0.00000 -0.03603 0.00000 0.00000 0.36425 54 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 55 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 56 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 58 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 61 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 62 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 64 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 10PX 0.65082 52 10PY 0.00000 0.65082 53 10PZ 0.00000 0.00000 0.48742 54 11XX 0.00000 0.00000 0.00000 2.68194 55 11YY 0.00000 0.00000 0.00000 -0.09718 2.68194 56 11ZZ 0.00000 0.00000 0.00000 -0.09741 -0.09741 57 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 58 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 12XX 0.00000 0.00000 0.00000 0.04566 0.01104 61 12YY 0.00000 0.00000 0.00000 0.01104 0.04566 62 12ZZ 0.00000 0.00000 0.00000 0.01102 0.01102 63 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 64 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 11ZZ 2.67969 57 11XY 0.00000 1.98233 58 11XZ 0.00000 0.00000 1.98186 59 11YZ 0.00000 0.00000 0.00000 1.98186 60 12XX 0.01004 0.00000 0.00000 0.00000 0.05405 61 12YY 0.01004 0.00000 0.00000 0.00000 0.01755 62 12ZZ 0.04359 0.00000 0.00000 0.00000 0.01735 63 12XY 0.00000 0.00837 0.00000 0.00000 0.00000 64 12XZ 0.00000 0.00000 0.00855 0.00000 0.00000 65 12YZ 0.00000 0.00000 0.00000 0.00855 0.00000 61 62 63 64 65 61 12YY 0.05405 62 12ZZ 0.01735 0.06700 63 12XY 0.00000 0.00000 0.00093 64 12XZ 0.00000 0.00000 0.00000 0.00238 65 12YZ 0.00000 0.00000 0.00000 0.00000 0.00238 Gross orbital populations: 1 1 1 H 1S 0.50429 2 2S 0.13914 3 3PX 0.00674 4 3PY 0.00674 5 3PZ 0.02310 6 2 Br 1S 2.00257 7 2S 2.18233 8 3S 0.74175 9 4S 1.67478 10 5S 1.13031 11 6S 0.96350 12 7PX 1.99733 13 7PY 1.99733 14 7PZ 1.99682 15 8PX 1.99364 16 8PY 1.99364 17 8PZ 1.99297 18 9PX 0.96543 19 9PY 0.96543 20 9PZ 0.94272 21 10PX 1.03678 22 10PY 1.03678 23 10PZ 0.72568 24 11XX 1.05417 25 11YY 1.05417 26 11ZZ 1.05270 27 11XY 1.99070 28 11XZ 1.99039 29 11YZ 1.99039 30 12XX 0.03507 31 12YY 0.03507 32 12ZZ 0.08214 33 12XY 0.00930 34 12XZ 0.01306 35 12YZ 0.01306 36 3 Br 1S 2.00257 37 2S 2.18233 38 3S 0.74175 39 4S 1.67478 40 5S 1.13031 41 6S 0.96350 42 7PX 1.99733 43 7PY 1.99733 44 7PZ 1.99682 45 8PX 1.99364 46 8PY 1.99364 47 8PZ 1.99297 48 9PX 0.96543 49 9PY 0.96543 50 9PZ 0.94272 51 10PX 1.03678 52 10PY 1.03678 53 10PZ 0.72568 54 11XX 1.05417 55 11YY 1.05417 56 11ZZ 1.05270 57 11XY 1.99070 58 11XZ 1.99039 59 11YZ 1.99039 60 12XX 0.03507 61 12YY 0.03507 62 12ZZ 0.08214 63 12XY 0.00930 64 12XZ 0.01306 65 12YZ 0.01306 Condensed to atoms (all electrons): 1 2 3 1 H 0.356583 0.161709 0.161709 2 Br 0.161709 35.754041 -0.255751 3 Br 0.161709 -0.255751 35.754041 Mulliken charges: 1 1 H 0.319999 2 Br -0.659999 3 Br -0.659999 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 Br -0.340001 3 Br -0.659999 Electronic spatial extent (au): = 618.8431 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= -40.8348 YY= -40.8348 ZZ= -53.5009 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2220 YY= 4.2220 ZZ= -8.4441 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= -48.5493 YYYY= -48.5493 ZZZZ= -562.5643 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -16.1831 XXZZ= -101.0562 YYZZ= -101.0562 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.508079478213D+02 E-N=-1.278981419344D+04 KE= 5.113537958494D+03 Symmetry AG KE= 1.844875883257D+03 Symmetry B1G KE= 4.279878718819D+01 Symmetry B2G KE= 3.342089410170D+02 Symmetry B3G KE= 3.342089410170D+02 Symmetry AU KE= 4.279792661173D+01 Symmetry B1U KE= 1.847309348193D+03 Symmetry B2U KE= 3.336690656051D+02 Symmetry B3U KE= 3.336690656051D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -482.649049 583.660567 2 (SGG)--O -482.648796 583.586084 3 (SGU)--O -61.614436 119.544469 4 (SGG)--O -61.611952 119.689653 5 (SGU)--O -56.132802 117.103636 6 (SGG)--O -56.132369 117.121653 7 (PIG)--O -56.131076 117.145032 8 (PIG)--O -56.131076 117.145032 9 (PIU)--O -56.130928 117.150979 10 (PIU)--O -56.130928 117.150979 11 (SGU)--O -8.327768 27.608312 12 (SGG)--O -8.326994 27.631536 13 (SGG)--O -6.276425 26.125253 14 (SGU)--O -6.276420 26.122727 15 (PIG)--O -6.271292 26.145351 16 (PIG)--O -6.271292 26.145351 17 (PIU)--O -6.271280 26.148106 18 (PIU)--O -6.271280 26.148106 19 (SGG)--O -2.393842 21.366238 20 (SGU)--O -2.393607 21.381985 21 (PIU)--O -2.391612 21.395112 22 (PIU)--O -2.391612 21.395112 23 (PIG)--O -2.391595 21.391286 24 (PIG)--O -2.391595 21.391286 25 (DLTU)--O -2.387625 21.398963 26 (DLTG)--O -2.387623 21.399394 27 (DLTU)--O -2.387622 21.398961 28 (DLTG)--O -2.387621 21.399391 29 (SGG)--O -0.583578 3.113570 30 (SGU)--O -0.495207 4.018171 31 (SGG)--O -0.245262 2.404565 32 (PIU)--O -0.086280 2.140336 33 (PIU)--O -0.086280 2.140336 34 (PIG)--O -0.051432 2.422802 35 (PIG)--O -0.051432 2.422802 36 (SGU)--O -0.031822 2.815847 37 (SGG)--V 0.333153 1.348900 38 (SGG)--V 0.421129 1.693815 39 (SGU)--V 0.493961 1.763390 40 (PIU)--V 0.589763 2.258504 41 (PIU)--V 0.589763 2.258504 42 (SGU)--V 0.660622 2.685370 43 (DLTG)--V 0.687566 2.077204 44 (DLTG)--V 0.687566 2.077202 45 (PIG)--V 0.691813 2.785963 46 (PIG)--V 0.691813 2.785963 47 (SGG)--V 0.697819 3.828089 48 (PIU)--V 0.699851 3.335360 49 (PIU)--V 0.699851 3.335360 50 (DLTU)--V 0.706860 2.110486 51 (DLTU)--V 0.706860 2.110484 52 (PIG)--V 0.819854 3.010646 53 (PIG)--V 0.819854 3.010646 54 (SGU)--V 1.093024 3.139957 55 (SGG)--V 1.172867 2.041199 56 (SGG)--V 1.348521 4.152355 57 (SGU)--V 1.786768 6.554212 58 (SGG)--V 1.821911 6.121018 59 (PIU)--V 2.379915 3.167307 60 (PIU)--V 2.379915 3.167307 61 (SGU)--V 2.914390 4.564563 62 (SGG)--V 8.767736 33.007208 63 (SGU)--V 8.913687 33.463670 64 (SGG)--V 71.374877 329.382793 65 (SGU)--V 74.350732 341.092179 Total kinetic energy from orbitals= 5.113537958494D+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 Analyzing the SCF density Job title: cd1017_y2_HBr2_optfr Storage needed: 13199 in NPA, 17134 in NBO ( 805306305 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.87409 0.06093 2 H 1 S Ryd( 2S) 0.00752 0.96318 3 H 1 px Ryd( 2p) 0.00116 2.29195 4 H 1 py Ryd( 2p) 0.00116 2.29195 5 H 1 pz Ryd( 2p) 0.00131 2.98887 6 Br 2 S Cor( 1S) 2.00000 -476.42964 7 Br 2 S Cor( 2S) 1.99996 -67.42850 8 Br 2 S Cor( 3S) 1.99986 -8.30718 9 Br 2 S Val( 4S) 1.88988 -0.83480 10 Br 2 S Ryd( 5S) 0.00279 0.54901 11 Br 2 S Ryd( 6S) 0.00012 2.66632 12 Br 2 S Ryd( 8S) 0.00000 51.51410 13 Br 2 S Ryd( 7S) 0.00000 28.92557 14 Br 2 px Cor( 2p) 2.00000 -55.89363 15 Br 2 px Cor( 3p) 2.00000 -6.49406 16 Br 2 px Val( 4p) 1.99751 -0.08240 17 Br 2 px Ryd( 5p) 0.00029 0.72115 18 Br 2 py Cor( 2p) 2.00000 -55.89363 19 Br 2 py Cor( 3p) 2.00000 -6.49406 20 Br 2 py Val( 4p) 1.99751 -0.08240 21 Br 2 py Ryd( 5p) 0.00029 0.72115 22 Br 2 pz Cor( 2p) 1.99998 -55.89428 23 Br 2 pz Cor( 3p) 1.99982 -6.49697 24 Br 2 pz Val( 4p) 1.65828 -0.03732 25 Br 2 pz Ryd( 5p) 0.00319 0.96720 26 Br 2 dxy Cor( 3d) 2.00000 -2.38762 27 Br 2 dxy Ryd( 4d) 0.00000 0.69721 28 Br 2 dxz Cor( 3d) 2.00000 -2.39160 29 Br 2 dxz Ryd( 4d) 0.00163 0.72241 30 Br 2 dyz Cor( 3d) 2.00000 -2.39160 31 Br 2 dyz Ryd( 4d) 0.00163 0.72241 32 Br 2 dx2y2 Cor( 3d) 2.00000 -2.38762 33 Br 2 dx2y2 Ryd( 4d) 0.00000 0.69721 34 Br 2 dz2 Cor( 3d) 1.99969 -2.39296 35 Br 2 dz2 Ryd( 4d) 0.00498 1.19840 36 Br 3 S Cor( 1S) 2.00000 -476.42964 37 Br 3 S Cor( 2S) 1.99996 -67.42850 38 Br 3 S Cor( 3S) 1.99986 -8.30718 39 Br 3 S Val( 4S) 1.88988 -0.83480 40 Br 3 S Ryd( 5S) 0.00279 0.54901 41 Br 3 S Ryd( 6S) 0.00012 2.66632 42 Br 3 S Ryd( 8S) 0.00000 51.51410 43 Br 3 S Ryd( 7S) 0.00000 28.92557 44 Br 3 px Cor( 2p) 2.00000 -55.89363 45 Br 3 px Cor( 3p) 2.00000 -6.49406 46 Br 3 px Val( 4p) 1.99751 -0.08240 47 Br 3 px Ryd( 5p) 0.00029 0.72115 48 Br 3 py Cor( 2p) 2.00000 -55.89363 49 Br 3 py Cor( 3p) 2.00000 -6.49406 50 Br 3 py Val( 4p) 1.99751 -0.08240 51 Br 3 py Ryd( 5p) 0.00029 0.72115 52 Br 3 pz Cor( 2p) 1.99998 -55.89428 53 Br 3 pz Cor( 3p) 1.99982 -6.49697 54 Br 3 pz Val( 4p) 1.65828 -0.03732 55 Br 3 pz Ryd( 5p) 0.00319 0.96720 56 Br 3 dxy Cor( 3d) 2.00000 -2.38762 57 Br 3 dxy Ryd( 4d) 0.00000 0.69721 58 Br 3 dxz Cor( 3d) 2.00000 -2.39160 59 Br 3 dxz Ryd( 4d) 0.00163 0.72241 60 Br 3 dyz Cor( 3d) 2.00000 -2.39160 61 Br 3 dyz Ryd( 4d) 0.00163 0.72241 62 Br 3 dx2y2 Cor( 3d) 2.00000 -2.38762 63 Br 3 dx2y2 Ryd( 4d) 0.00000 0.69721 64 Br 3 dz2 Cor( 3d) 1.99969 -2.39296 65 Br 3 dz2 Ryd( 4d) 0.00498 1.19840 WARNING: Population inversion found on atom Br 2 Population inversion found on atom Br 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.11477 0.00000 0.87409 0.01114 0.88523 Br 2 -0.55739 27.99929 7.54317 0.01492 35.55739 Br 3 -0.55739 27.99929 7.54317 0.01492 35.55739 ======================================================================= * Total * -1.00000 55.99858 15.96043 0.04098 72.00000 Natural Population -------------------------------------------------------- Core 55.99858 ( 99.9975% of 56) Valence 15.96043 ( 99.7527% of 16) Natural Minimal Basis 71.95902 ( 99.9431% of 72) Natural Rydberg Basis 0.04098 ( 0.0569% of 72) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.87)2S( 0.01) Br 2 [core]4S( 1.89)4p( 5.65)4d( 0.01) Br 3 [core]4S( 1.89)4p( 5.65)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 71.53928 0.46072 28 1 0 7 1 1 0.50 2(2) 1.90 71.53928 0.46072 28 1 0 7 1 1 0.50 3(1) 1.80 71.53928 0.46072 28 1 0 7 1 1 0.50 4(2) 1.80 71.53928 0.46072 28 1 0 7 1 1 0.50 5(1) 1.70 71.53928 0.46072 28 1 0 7 1 1 0.50 6(2) 1.70 71.53928 0.46072 28 1 0 7 1 1 0.50 7(1) 1.60 71.53928 0.46072 28 1 0 7 1 1 0.50 8(2) 1.60 71.53928 0.46072 28 1 0 7 1 1 0.50 9(1) 1.50 71.10197 0.89803 28 0 0 8 0 1 0.50 10(2) 1.50 71.10197 0.89803 28 0 0 8 0 1 0.50 11(1) 1.90 71.53928 0.46072 28 1 0 7 1 1 0.50 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 55.99858 ( 99.997% of 56) Valence Lewis 15.54069 ( 97.129% of 16) ================== ============================ Total Lewis 71.53928 ( 99.360% of 72) ----------------------------------------------------- Valence non-Lewis 0.43588 ( 0.605% of 72) Rydberg non-Lewis 0.02485 ( 0.035% of 72) ================== ============================ Total non-Lewis 0.46072 ( 0.640% of 72) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99658) BD ( 1) H 1 -Br 3 ( 28.04%) 0.5295* H 1 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0003 0.0000 0.0000 -0.0265 ( 71.96%) 0.8483*Br 3 s( 24.28%)p 3.11( 75.47%)d 0.01( 0.25%) 0.0000 0.0000 0.0000 0.4912 -0.0391 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.8680 0.0349 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0504 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 3. (1.99996) CR ( 2)Br 2 s(100.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99986) CR ( 3)Br 2 s(100.00%) 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 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 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 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 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 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 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 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 9. (1.99998) 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 10. (1.99982) CR ( 9)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.0000 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 1.0000 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 1.0000 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 1.0000 0.0000 0.0000 0.0000 15. (1.99969) CR (14)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 16. (2.00000) CR ( 1)Br 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99996) CR ( 2)Br 3 s(100.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99986) CR ( 3)Br 3 s(100.00%) 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (2.00000) CR ( 4)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 20. (2.00000) CR ( 5)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 21. (2.00000) CR ( 6)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 22. (2.00000) CR ( 7)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 23. (1.99998) CR ( 8)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 24. (1.99982) CR ( 9)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (2.00000) CR (10)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 26. (2.00000) CR (11)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (2.00000) CR (12)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (2.00000) CR (13)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 29. (1.99969) CR (14)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 30. (1.99855) LP ( 1)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 0.9997 -0.0108 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99855) 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 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0108 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0201 0.0000 0.0000 0.0000 0.0000 32. (1.99533) LP ( 3)Br 2 s( 75.91%)p 0.32( 24.08%)d 0.00( 0.01%) 0.0000 -0.0001 0.0001 0.8711 0.0156 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.4907 0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0098 33. (1.55927) LP ( 4)Br 2 s( 24.23%)p 3.12( 75.61%)d 0.01( 0.17%) 0.0000 0.0000 0.0000 0.4909 -0.0355 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8691 -0.0262 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0408 34. (1.99855) LP ( 1)Br 3 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 0.9997 -0.0108 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99855) LP ( 2)Br 3 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 0.9997 -0.0108 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0201 0.0000 0.0000 0.0000 0.0000 36. (1.99533) LP ( 3)Br 3 s( 75.86%)p 0.32( 24.13%)d 0.00( 0.01%) 0.0000 -0.0001 0.0001 0.8708 0.0157 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.4912 -0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0099 37. (0.00752) RY*( 1) H 1 s(100.00%)p 0.00( 0.00%) -0.0003 1.0000 0.0000 0.0000 -0.0011 38. (0.00192) RY*( 2) H 1 s( 0.07%)p99.99( 99.93%) 0.0265 0.0011 0.0000 0.0000 0.9996 39. (0.00116) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 40. (0.00116) RY*( 4) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 41. (0.00458) RY*( 1)Br 2 s( 9.31%)p 4.66( 43.41%)d 5.08( 47.28%) 0.0000 0.0000 0.0000 0.0128 0.2651 0.1506 0.0003 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0552 0.6565 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6876 42. (0.00088) RY*( 2)Br 2 s( 0.00%)p 1.00( 6.45%)d14.49( 93.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0222 0.2531 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9672 0.0000 0.0000 0.0000 0.0000 43. (0.00088) RY*( 3)Br 2 s( 0.00%)p 1.00( 6.45%)d14.49( 93.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0222 0.2531 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9672 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. (0.00005) RY*( 4)Br 2 s( 19.14%)p 1.71( 32.79%)d 2.51( 48.07%) 45. (0.00000) RY*( 5)Br 2 s( 0.00%)p 1.00( 93.59%)d 0.07( 6.41%) 46. (0.00001) RY*( 6)Br 2 s( 74.56%)p 0.32( 23.76%)d 0.02( 1.68%) 47. (0.00000) RY*( 7)Br 2 s( 97.03%)p 0.00( 0.28%)d 0.03( 2.69%) 48. (0.00000) RY*( 8)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00000) RY*( 9)Br 2 s( 99.96%)p 0.00( 0.02%)d 0.00( 0.02%) 50. (0.00000) RY*(10)Br 2 s( 99.86%)p 0.00( 0.06%)d 0.00( 0.08%) 51. (0.00000) RY*(11)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 52. (0.00000) RY*(12)Br 2 s( 0.00%)p 1.00( 93.59%)d 0.07( 6.41%) 53. (0.00487) RY*( 1)Br 3 s( 9.32%)p 4.65( 43.37%)d 5.08( 47.31%) 0.0000 0.0000 0.0000 0.0196 0.2644 0.1513 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0671 -0.6551 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6879 54. (0.00088) RY*( 2)Br 3 s( 0.00%)p 1.00( 6.45%)d14.49( 93.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0222 -0.2531 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9672 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. (0.00088) RY*( 3)Br 3 s( 0.00%)p 1.00( 6.45%)d14.49( 93.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0222 -0.2531 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9672 0.0000 0.0000 0.0000 0.0000 56. (0.00005) RY*( 4)Br 3 s( 19.11%)p 1.73( 32.97%)d 2.51( 47.93%) 57. (0.00000) RY*( 5)Br 3 s( 0.00%)p 1.00( 93.59%)d 0.07( 6.41%) 58. (0.00000) RY*( 6)Br 3 s( 0.00%)p 1.00( 93.59%)d 0.07( 6.41%) 59. (0.00001) RY*( 7)Br 3 s( 74.67%)p 0.32( 23.56%)d 0.02( 1.78%) 60. (0.00000) RY*( 8)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 61. (0.00000) RY*( 9)Br 3 s( 96.96%)p 0.00( 0.43%)d 0.03( 2.61%) 62. (0.00000) RY*(10)Br 3 s( 99.96%)p 0.00( 0.02%)d 0.00( 0.03%) 63. (0.00000) RY*(11)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 64. (0.00000) RY*(12)Br 3 s( 99.86%)p 0.00( 0.06%)d 0.00( 0.08%) 65. (0.43588) BD*( 1) H 1 -Br 3 ( 71.96%) 0.8483* H 1 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0003 0.0000 0.0000 -0.0265 ( 28.04%) -0.5295*Br 3 s( 24.28%)p 3.11( 75.47%)d 0.01( 0.25%) 0.0000 0.0000 0.0000 0.4912 -0.0391 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.8680 0.0349 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0504 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 ======================================================================================== 30. LP ( 1)Br 2 -- -- 90.0 0.0 -- -- -- -- 31. LP ( 2)Br 2 -- -- 90.0 90.0 -- -- -- -- 33. LP ( 4)Br 2 -- -- 180.0 0.0 -- -- -- -- 34. LP ( 1)Br 3 -- -- 90.0 0.0 -- -- -- -- 35. LP ( 2)Br 3 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 kcal/mol) E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 -Br 3 / 37. RY*( 1) H 1 1.33 1.43 0.039 1. BD ( 1) H 1 -Br 3 / 65. BD*( 1) H 1 -Br 3 7.25 0.83 0.078 17. CR ( 2)Br 3 / 37. RY*( 1) H 1 1.85 68.39 0.318 18. CR ( 3)Br 3 / 37. RY*( 1) H 1 1.95 9.27 0.120 23. CR ( 8)Br 3 / 38. RY*( 2) H 1 0.52 58.88 0.156 29. CR ( 14)Br 3 / 65. BD*( 1) H 1 -Br 3 0.50 2.76 0.038 34. LP ( 1)Br 3 / 40. RY*( 4) H 1 0.64 2.37 0.035 35. LP ( 2)Br 3 / 39. RY*( 3) H 1 0.64 2.37 0.035 36. LP ( 3)Br 3 / 37. RY*( 1) H 1 4.44 1.66 0.077 36. LP ( 3)Br 3 / 65. BD*( 1) H 1 -Br 3 0.51 1.07 0.024 65. BD*( 1) H 1 -Br 3 / 37. RY*( 1) H 1 10.86 0.60 0.153 65. BD*( 1) H 1 -Br 3 / 38. RY*( 2) H 1 0.95 2.62 0.095 65. BD*( 1) H 1 -Br 3 / 53. RY*( 1)Br 3 30.89 0.50 0.236 65. BD*( 1) H 1 -Br 3 / 56. RY*( 4)Br 3 1.41 0.77 0.063 65. BD*( 1) H 1 -Br 3 / 59. RY*( 7)Br 3 0.61 0.29 0.025 from unit 1 to unit 2 1. BD ( 1) H 1 -Br 3 / 41. RY*( 1)Br 2 1.98 1.33 0.046 1. BD ( 1) H 1 -Br 3 / 44. RY*( 4)Br 2 0.08 1.60 0.010 1. BD ( 1) H 1 -Br 3 / 47. RY*( 7)Br 2 0.07 3.13 0.014 1. BD ( 1) H 1 -Br 3 / 49. RY*( 9)Br 2 0.17 52.05 0.083 1. BD ( 1) H 1 -Br 3 / 50. RY*( 10)Br 2 0.12 29.39 0.052 17. CR ( 2)Br 3 / 44. RY*( 4)Br 2 0.29 68.57 0.125 23. CR ( 8)Br 3 / 44. RY*( 4)Br 2 0.19 57.03 0.093 34. LP ( 1)Br 3 / 43. RY*( 3)Br 2 0.23 0.81 0.012 35. LP ( 2)Br 3 / 42. RY*( 2)Br 2 0.23 0.81 0.012 36. LP ( 3)Br 3 / 41. RY*( 1)Br 2 0.11 1.56 0.012 65. BD*( 1) H 1 -Br 3 / 41. RY*( 1)Br 2 21.88 0.50 0.199 65. BD*( 1) H 1 -Br 3 / 44. RY*( 4)Br 2 0.83 0.77 0.048 65. BD*( 1) H 1 -Br 3 / 46. RY*( 6)Br 2 0.65 0.28 0.026 65. BD*( 1) H 1 -Br 3 / 49. RY*( 9)Br 2 0.31 51.21 0.239 65. BD*( 1) H 1 -Br 3 / 50. RY*( 10)Br 2 0.22 28.55 0.150 from unit 2 to unit 1 2. CR ( 1)Br 2 / 37. RY*( 1) H 1 0.18 477.39 0.266 2. CR ( 1)Br 2 / 65. BD*( 1) H 1 -Br 3 0.61 476.80 0.546 3. CR ( 2)Br 2 / 37. RY*( 1) H 1 1.86 68.39 0.319 3. CR ( 2)Br 2 / 38. RY*( 2) H 1 0.41 70.42 0.151 3. CR ( 2)Br 2 / 56. RY*( 4)Br 3 0.29 68.57 0.125 3. CR ( 2)Br 2 / 65. BD*( 1) H 1 -Br 3 4.65 67.80 0.567 4. CR ( 3)Br 2 / 37. RY*( 1) H 1 1.95 9.27 0.120 4. CR ( 3)Br 2 / 65. BD*( 1) H 1 -Br 3 17.52 8.67 0.393 9. CR ( 8)Br 2 / 38. RY*( 2) H 1 0.56 58.88 0.163 9. CR ( 8)Br 2 / 56. RY*( 4)Br 3 0.19 57.03 0.093 9. CR ( 8)Br 2 / 65. BD*( 1) H 1 -Br 3 0.28 56.26 0.127 10. CR ( 9)Br 2 / 37. RY*( 1) H 1 0.50 7.46 0.055 10. CR ( 9)Br 2 / 65. BD*( 1) H 1 -Br 3 1.99 6.86 0.118 15. CR ( 14)Br 2 / 38. RY*( 2) H 1 0.06 5.38 0.016 15. CR ( 14)Br 2 / 65. BD*( 1) H 1 -Br 3 0.48 2.76 0.037 30. LP ( 1)Br 2 / 40. RY*( 4) H 1 0.64 2.37 0.035 30. LP ( 1)Br 2 / 54. RY*( 2)Br 3 0.23 0.81 0.012 31. LP ( 2)Br 2 / 39. RY*( 3) H 1 0.64 2.37 0.035 31. LP ( 2)Br 2 / 55. RY*( 3)Br 3 0.23 0.81 0.012 32. LP ( 3)Br 2 / 37. RY*( 1) H 1 4.43 1.66 0.077 32. LP ( 3)Br 2 / 38. RY*( 2) H 1 0.06 3.69 0.014 32. LP ( 3)Br 2 / 53. RY*( 1)Br 3 0.10 1.56 0.011 32. LP ( 3)Br 2 / 65. BD*( 1) H 1 -Br 3 23.98 1.07 0.161 33. LP ( 4)Br 2 / 37. RY*( 1) H 1 1.75 1.13 0.045 33. LP ( 4)Br 2 / 38. RY*( 2) H 1 1.68 3.15 0.074 33. LP ( 4)Br 2 / 53. RY*( 1)Br 3 4.01 1.03 0.065 33. LP ( 4)Br 2 / 56. RY*( 4)Br 3 0.18 1.30 0.015 33. LP ( 4)Br 2 / 59. RY*( 7)Br 3 0.17 0.82 0.012 33. LP ( 4)Br 2 / 62. RY*( 10)Br 3 0.05 51.69 0.051 33. LP ( 4)Br 2 / 65. BD*( 1) H 1 -Br 3 321.19 0.53 0.369 within unit 2 33. LP ( 4)Br 2 / 41. RY*( 1)Br 2 10.78 1.03 0.106 33. LP ( 4)Br 2 / 44. RY*( 4)Br 2 0.55 1.30 0.027 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (HBr) 1. BD ( 1) H 1 -Br 3 1.99658 -0.46606 65(g),41(r),37(g),49(r) 50(r),44(r),47(r) 16. CR ( 1)Br 3 2.00000 -476.42964 17. CR ( 2)Br 3 1.99996 -67.42880 37(v),44(r) 18. CR ( 3)Br 3 1.99986 -8.30747 37(v) 19. CR ( 4)Br 3 2.00000 -55.89362 20. CR ( 5)Br 3 2.00000 -6.49405 21. CR ( 6)Br 3 2.00000 -55.89362 22. CR ( 7)Br 3 2.00000 -6.49405 23. CR ( 8)Br 3 1.99998 -55.89428 38(v),44(r) 24. CR ( 9)Br 3 1.99982 -6.49688 37(v) 25. CR ( 10)Br 3 2.00000 -2.38762 26. CR ( 11)Br 3 2.00000 -2.39160 27. CR ( 12)Br 3 2.00000 -2.39160 28. CR ( 13)Br 3 2.00000 -2.38762 29. CR ( 14)Br 3 1.99969 -2.39296 65(g) 34. LP ( 1)Br 3 1.99855 -0.08258 40(v),43(r) 35. LP ( 2)Br 3 1.99855 -0.08258 39(v),42(r) 36. LP ( 3)Br 3 1.99533 -0.69852 37(v),65(g),41(r) 37. RY*( 1) H 1 0.00752 0.96309 38. RY*( 2) H 1 0.00192 2.98682 39. RY*( 3) H 1 0.00116 2.29195 40. RY*( 4) H 1 0.00116 2.29195 53. RY*( 1)Br 3 0.00487 0.86378 54. RY*( 2)Br 3 0.00088 0.72977 55. RY*( 3)Br 3 0.00088 0.72977 56. RY*( 4)Br 3 0.00005 1.13871 57. RY*( 5)Br 3 0.00000 0.71397 58. RY*( 6)Br 3 0.00000 0.71397 59. RY*( 7)Br 3 0.00001 0.65419 60. RY*( 8)Br 3 0.00000 0.69721 61. RY*( 9)Br 3 0.00000 2.65505 62. RY*( 10)Br 3 0.00000 51.52342 63. RY*( 11)Br 3 0.00000 0.69721 64. RY*( 12)Br 3 0.00000 28.97441 65. BD*( 1) H 1 -Br 3 0.43588 0.36709 53(g),41(r),37(g),56(g) 38(g),44(r),46(r),59(g) 49(r),50(r) ------------------------------- Total Lewis 35.98829 ( 98.7533%) Valence non-Lewis 0.43588 ( 1.1961%) Rydberg non-Lewis 0.01844 ( 0.0506%) ------------------------------- Total unit 1 36.44261 (100.0000%) Charge unit 1 -0.44261 Molecular unit 2 (Br) 2. CR ( 1)Br 2 2.00000 -476.42964 65(r),37(r) 3. CR ( 2)Br 2 1.99996 -67.42883 65(r),37(r),38(r),56(r) 4. CR ( 3)Br 2 1.99986 -8.30746 65(r),37(r) 5. CR ( 4)Br 2 2.00000 -55.89362 6. CR ( 5)Br 2 2.00000 -6.49405 7. CR ( 6)Br 2 2.00000 -55.89362 8. CR ( 7)Br 2 2.00000 -6.49405 9. CR ( 8)Br 2 1.99998 -55.89428 38(r),65(r),56(r) 10. CR ( 9)Br 2 1.99982 -6.49691 65(r),37(r) 11. CR ( 10)Br 2 2.00000 -2.38762 12. CR ( 11)Br 2 2.00000 -2.39160 13. CR ( 12)Br 2 2.00000 -2.39160 14. CR ( 13)Br 2 2.00000 -2.38762 15. CR ( 14)Br 2 1.99969 -2.39296 65(r),38(r) 30. LP ( 1)Br 2 1.99855 -0.08258 40(r),54(r) 31. LP ( 2)Br 2 1.99855 -0.08258 39(r),55(r) 32. LP ( 3)Br 2 1.99533 -0.69887 65(r),37(r),53(r),38(r) 33. LP ( 4)Br 2 1.55927 -0.16477 65(r),41(g),53(r),37(r) 38(r),44(g),56(r),59(r) 62(r) 41. RY*( 1)Br 2 0.00458 0.86511 42. RY*( 2)Br 2 0.00088 0.72977 43. RY*( 3)Br 2 0.00088 0.72977 44. RY*( 4)Br 2 0.00005 1.13793 45. RY*( 5)Br 2 0.00000 0.71397 46. RY*( 6)Br 2 0.00001 0.64394 47. RY*( 7)Br 2 0.00000 2.66533 48. RY*( 8)Br 2 0.00000 0.69721 49. RY*( 9)Br 2 0.00000 51.58092 50. RY*( 10)Br 2 0.00000 28.91943 51. RY*( 11)Br 2 0.00000 0.69721 52. RY*( 12)Br 2 0.00000 0.71397 ------------------------------- Total Lewis 35.55098 ( 99.9820%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00640 ( 0.0180%) ------------------------------- Total unit 2 35.55738 (100.0000%) Charge unit 2 -0.55738 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000000000 0.000000000 2 35 -0.126158368 0.000000000 0.000000000 3 35 0.126158368 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.126158368 RMS 0.059471625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.126158368 RMS 0.089207437 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 A2 R1 0.21398 R2 0.00000 0.21398 A1 0.00000 0.00000 0.00230 A2 0.00000 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.00230 0.21398 0.21398 RFO step: Lambda=-1.01046376D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.530 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.00857864 Iteration 2 RMS(Cart)= 0.00857864 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.43D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72121 0.12616 0.00000 0.21213 0.21213 2.93334 R2 2.72121 0.12616 0.00000 0.21213 0.21213 2.93334 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.126158 0.000450 NO RMS Force 0.089207 0.000300 NO Maximum Displacement 0.212132 0.001800 NO RMS Displacement 0.150000 0.001200 NO Predicted change in Energy=-4.389554D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.413043 0.341615 0.000000 2 35 0 -2.965299 0.341615 0.000000 3 35 0 0.139212 0.341615 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 Br 1.552255 0.000000 3 Br 1.552255 3.104511 0.000000 Stoichiometry Br2H(1-) Framework group D*H[O(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 1 0 0.000000 0.000000 0.000000 2 35 0 0.000000 0.000000 1.552255 3 35 0 0.000000 0.000000 -1.552255 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.3288712 1.3288712 Standard basis: 6-31G(d,p) (6D, 7F) There are 18 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 17 symmetry adapted cartesian basis functions of B1U symmetry. There are 7 symmetry adapted cartesian basis functions of B2U symmetry. There are 7 symmetry adapted cartesian basis functions of B3U symmetry. There are 18 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 17 symmetry adapted basis functions of B1U symmetry. There are 7 symmetry adapted basis functions of B2U symmetry. There are 7 symmetry adapted basis functions of B3U symmetry. 65 basis functions, 173 primitive gaussians, 65 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 232.6701109040 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 65 RedAO= T EigKep= 1.06D-03 NBF= 18 2 6 6 2 17 7 7 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 6 6 2 17 7 7 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cd1017\Desktop\year 2 comp\MiniPro\HBr2-\cd1017_y2_HBr2_optfr.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (DLTU) (DLTG) (DLTU) (DLTG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) Virtual (SGG) (SGG) (SGG) (SGG) (SGG) (DLTG) (SGG) (SGG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) 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. Keep R1 ints in memory in symmetry-blocked form, NReq=3341488. 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) = -5144.10025732 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000000000 0.000000000 2 35 -0.056709933 0.000000000 0.000000000 3 35 0.056709933 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.056709933 RMS 0.026733319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.056709933 RMS 0.040099978 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.76D-02 DEPred=-4.39D-02 R= 8.56D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 8.56D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.27068 R2 0.05670 0.27068 A1 0.00000 0.00000 0.00230 A2 0.00000 0.00000 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.597 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.98996. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.15707202 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.01565067 Iteration 3 RMS(Cart)= 0.01565067 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.36D-08 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93334 0.05671 0.42213 0.00000 0.42213 3.35547 R2 2.93334 0.05671 0.42213 0.00000 0.42213 3.35547 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.056710 0.000450 NO RMS Force 0.040100 0.000300 NO Maximum Displacement 0.422133 0.001800 NO RMS Displacement 0.298493 0.001200 NO Predicted change in Energy=-1.046023D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.413043 0.341615 0.000000 2 35 0 -3.188682 0.341615 0.000000 3 35 0 0.362595 0.341615 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 Br 1.775639 0.000000 3 Br 1.775639 3.551278 0.000000 Stoichiometry Br2H(1-) Framework group D*H[O(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 1 0 0.000000 0.000000 0.000000 2 35 0 0.000000 0.000000 1.775639 3 35 0 0.000000 0.000000 -1.775639 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.0155470 1.0155470 Standard basis: 6-31G(d,p) (6D, 7F) There are 18 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 17 symmetry adapted cartesian basis functions of B1U symmetry. There are 7 symmetry adapted cartesian basis functions of B2U symmetry. There are 7 symmetry adapted cartesian basis functions of B3U symmetry. There are 18 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 17 symmetry adapted basis functions of B1U symmetry. There are 7 symmetry adapted basis functions of B2U symmetry. There are 7 symmetry adapted basis functions of B3U symmetry. 65 basis functions, 173 primitive gaussians, 65 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 203.3991620346 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 65 RedAO= T EigKep= 1.07D-03 NBF= 18 2 6 6 2 17 7 7 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 6 6 2 17 7 7 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cd1017\Desktop\year 2 comp\MiniPro\HBr2-\cd1017_y2_HBr2_optfr.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (DLTU) (DLTU) (DLTG) (DLTG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) Virtual (SGG) (SGG) (SGG) (SGG) (SGG) (DLTG) (SGG) (SGG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) 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. Keep R1 ints in memory in symmetry-blocked form, NReq=3341101. 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) = -5144.11612765 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000000000 0.000000000 2 35 0.009036449 0.000000000 0.000000000 3 35 -0.009036449 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.009036449 RMS 0.004259823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009036449 RMS 0.006389734 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R2 A1 A2 R1 0.18486 R2 -0.02911 0.18486 A1 0.00000 0.00000 0.00230 A2 0.00000 0.00000 0.00000 0.00230 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.15575 0.21398 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.21038. Iteration 1 RMS(Cart)= 0.06279785 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 9.49D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35547 -0.00904 -0.08881 0.00000 -0.08881 3.26666 R2 3.35547 -0.00904 -0.08881 0.00000 -0.08881 3.26666 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.009036 0.000450 NO RMS Force 0.006390 0.000300 NO Maximum Displacement 0.088810 0.001800 NO RMS Displacement 0.062798 0.001200 NO Predicted change in Energy=-3.766410D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.413043 0.341615 0.000000 2 35 0 -3.141686 0.341615 0.000000 3 35 0 0.315599 0.341615 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 Br 1.728643 0.000000 3 Br 1.728643 3.457286 0.000000 Stoichiometry Br2H(1-) Framework group D*H[O(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 1 0 0.000000 0.000000 0.000000 2 35 0 0.000000 0.000000 1.728643 3 35 0 0.000000 0.000000 -1.728643 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.0715162 1.0715162 Standard basis: 6-31G(d,p) (6D, 7F) There are 18 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 17 symmetry adapted cartesian basis functions of B1U symmetry. There are 7 symmetry adapted cartesian basis functions of B2U symmetry. There are 7 symmetry adapted cartesian basis functions of B3U symmetry. There are 18 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 17 symmetry adapted basis functions of B1U symmetry. There are 7 symmetry adapted basis functions of B2U symmetry. There are 7 symmetry adapted basis functions of B3U symmetry. 65 basis functions, 173 primitive gaussians, 65 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 208.9289029826 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 65 RedAO= T EigKep= 1.07D-03 NBF= 18 2 6 6 2 17 7 7 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 6 6 2 17 7 7 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cd1017\Desktop\year 2 comp\MiniPro\HBr2-\cd1017_y2_HBr2_optfr.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (DLTU) (DLTU) (DLTG) (DLTG) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (SGG) (SGG) (DLTG) (SGG) (SGG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) 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. Keep R1 ints in memory in symmetry-blocked form, NReq=3341129. 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) = -5144.11695354 A.U. after 10 cycles NFock= 10 Conv=0.77D-09 -V/T= 2.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000000000 0.000000000 2 35 -0.000114222 0.000000000 0.000000000 3 35 0.000114222 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114222 RMS 0.000053845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000114222 RMS 0.000080767 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -8.26D-04 DEPred=-3.77D-04 R= 2.19D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 8.4853D-01 3.7679D-01 Trust test= 2.19D+00 RLast= 1.26D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.15851 R2 -0.05547 0.15851 A1 0.00000 0.00000 0.00230 A2 0.00000 0.00000 0.00000 0.00230 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.10304 0.21398 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01110. Iteration 1 RMS(Cart)= 0.00069690 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.20D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26666 0.00011 0.00099 0.00000 0.00099 3.26765 R2 3.26666 0.00011 0.00099 0.00000 0.00099 3.26765 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.000986 0.001800 YES RMS Displacement 0.000697 0.001200 YES Predicted change in Energy=-1.250632D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7286 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.7286 -DE/DX = 0.0001 ! ! A1 L(2,1,3,-2,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-3,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.413043 0.341615 0.000000 2 35 0 -3.141686 0.341615 0.000000 3 35 0 0.315599 0.341615 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 Br 1.728643 0.000000 3 Br 1.728643 3.457286 0.000000 Stoichiometry Br2H(1-) Framework group D*H[O(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 1 0 0.000000 0.000000 0.000000 2 35 0 0.000000 0.000000 1.728643 3 35 0 0.000000 0.000000 -1.728643 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.0715162 1.0715162 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (DLTU) (DLTU) (DLTG) (DLTG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) Virtual (SGG) (SGG) (SGU) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -482.66824-482.66820 -61.63166 -61.63124 -56.15129 Alpha occ. eigenvalues -- -56.15082 -56.14948 -56.14948 -56.14935 -56.14935 Alpha occ. eigenvalues -- -8.34342 -8.34328 -6.29286 -6.29283 -6.28704 Alpha occ. eigenvalues -- -6.28704 -6.28703 -6.28703 -2.40943 -2.40941 Alpha occ. eigenvalues -- -2.40770 -2.40770 -2.40769 -2.40769 -2.40309 Alpha occ. eigenvalues -- -2.40309 -2.40309 -2.40309 -0.53789 -0.51072 Alpha occ. eigenvalues -- -0.21436 -0.08139 -0.08139 -0.06825 -0.06825 Alpha occ. eigenvalues -- -0.06742 Alpha virt. eigenvalues -- 0.24031 0.43118 0.46991 0.62975 0.62975 Alpha virt. eigenvalues -- 0.64361 0.66282 0.67781 0.67781 0.68882 Alpha virt. eigenvalues -- 0.68883 0.69200 0.69202 0.69307 0.69307 Alpha virt. eigenvalues -- 0.75058 0.75058 0.93386 1.10043 1.27587 Alpha virt. eigenvalues -- 1.74486 1.77356 2.29171 2.29171 2.74590 Alpha virt. eigenvalues -- 8.80247 8.82354 72.23462 72.68584 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGU)--O (SGG)--O (SGU)--O Eigenvalues -- -482.66824-482.66820 -61.63166 -61.63124 -56.15129 1 1 H 1S 0.00000 -0.00051 0.00000 -0.00443 0.00000 2 2S 0.00000 0.00115 0.00000 0.01025 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 3PZ -0.00023 0.00000 -0.00204 0.00000 -0.00156 6 2 Br 1S 0.70339 0.70338 -0.29821 -0.29827 0.00001 7 2S 0.02247 0.02241 0.82384 0.82346 0.00079 8 3S -0.02948 -0.02927 -0.19272 -0.19146 -0.00204 9 4S -0.02958 -0.02935 -0.27940 -0.27857 -0.00115 10 5S -0.01697 -0.01706 -0.14832 -0.14961 0.00132 11 6S -0.01253 -0.01195 -0.10964 -0.10493 -0.00868 12 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 7PZ -0.00001 0.00000 -0.00026 -0.00025 0.69086 15 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 8PZ 0.00004 0.00001 0.00031 0.00007 0.04350 18 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 9PZ -0.00018 -0.00003 -0.00158 -0.00022 -0.01373 21 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 10PZ 0.00035 0.00026 0.00306 0.00234 0.00714 24 11XX 0.02811 0.02788 0.25006 0.24888 0.00188 25 11YY 0.02811 0.02788 0.25006 0.24888 0.00188 26 11ZZ 0.02812 0.02788 0.25019 0.24889 0.00193 27 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 28 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 12XX 0.00711 0.00685 0.06215 0.06000 0.00295 31 12YY 0.00711 0.00685 0.06215 0.06000 0.00295 32 12ZZ 0.00702 0.00680 0.06131 0.05955 0.00249 33 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3 Br 1S -0.70339 0.70338 0.29821 -0.29827 -0.00001 37 2S -0.02247 0.02241 -0.82384 0.82346 -0.00079 38 3S 0.02948 -0.02927 0.19272 -0.19146 0.00204 39 4S 0.02958 -0.02935 0.27940 -0.27857 0.00115 40 5S 0.01697 -0.01706 0.14832 -0.14961 -0.00132 41 6S 0.01253 -0.01195 0.10964 -0.10493 0.00868 42 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 7PZ -0.00001 0.00000 -0.00026 0.00025 0.69086 45 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 8PZ 0.00004 -0.00001 0.00031 -0.00007 0.04350 48 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 9PZ -0.00018 0.00003 -0.00158 0.00022 -0.01373 51 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 10PZ 0.00035 -0.00026 0.00306 -0.00234 0.00714 54 11XX -0.02811 0.02788 -0.25006 0.24888 -0.00188 55 11YY -0.02811 0.02788 -0.25006 0.24888 -0.00188 56 11ZZ -0.02812 0.02788 -0.25019 0.24889 -0.00193 57 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 58 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 12XX -0.00711 0.00685 -0.06215 0.06000 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28 11XZ 1.99065 29 11YZ 1.99065 30 12XX 0.03813 31 12YY 0.03813 32 12ZZ 0.07937 33 12XY 0.00915 34 12XZ 0.00993 35 12YZ 0.00993 36 3 Br 1S 2.00254 37 2S 2.18169 38 3S 0.74335 39 4S 1.67531 40 5S 1.13497 41 6S 0.93716 42 7PX 1.99735 43 7PY 1.99735 44 7PZ 1.99695 45 8PX 1.99376 46 8PY 1.99376 47 8PZ 1.99246 48 9PX 0.96898 49 9PY 0.96898 50 9PZ 0.86212 51 10PX 1.03812 52 10PY 1.03812 53 10PZ 0.76372 54 11XX 1.05396 55 11YY 1.05396 56 11ZZ 1.05302 57 11XY 1.99085 58 11XZ 1.99065 59 11YZ 1.99065 60 12XX 0.03813 61 12YY 0.03813 62 12ZZ 0.07937 63 12XY 0.00915 64 12XZ 0.00993 65 12YZ 0.00993 Condensed to atoms (all electrons): 1 2 3 1 H 0.471096 0.160007 0.160007 2 Br 0.160007 35.536975 -0.092537 3 Br 0.160007 -0.092537 35.536975 Mulliken charges: 1 1 H 0.208890 2 Br -0.604445 3 Br -0.604445 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 Br -0.395555 3 Br -0.604445 Electronic spatial extent (au): = 850.5353 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= -41.2346 YY= -41.2346 ZZ= -56.8224 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1960 YY= 5.1960 ZZ= -10.3919 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= -49.2083 YYYY= -49.2083 ZZZZ= -784.2754 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -16.4028 XXZZ= -137.4914 YYZZ= -137.4914 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.089289029826D+02 E-N=-1.270469316978D+04 KE= 5.112935283402D+03 Symmetry AG KE= 1.844621613386D+03 Symmetry B1G KE= 4.280396890268D+01 Symmetry B2G KE= 3.341063040764D+02 Symmetry B3G KE= 3.341063040764D+02 Symmetry AU KE= 4.280389397135D+01 Symmetry B1U KE= 1.846844879807D+03 Symmetry B2U KE= 3.338241595913D+02 Symmetry B3U KE= 3.338241595913D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -482.668242 583.620365 2 (SGG)--O -482.668200 583.608972 3 (SGU)--O -61.631656 119.623960 4 (SGG)--O -61.631238 119.646293 5 (SGU)--O -56.151292 117.128617 6 (SGG)--O -56.150823 117.147012 7 (PIG)--O -56.149478 117.147137 8 (PIG)--O -56.149478 117.147137 9 (PIU)--O -56.149349 117.152255 10 (PIU)--O -56.149349 117.152255 11 (SGU)--O -8.343421 27.626748 12 (SGG)--O -8.343280 27.630582 13 (SGU)--O -6.292865 26.134227 14 (SGG)--O -6.292833 26.142498 15 (PIG)--O -6.287036 26.148727 16 (PIG)--O -6.287036 26.148727 17 (PIU)--O -6.287026 26.151136 18 (PIU)--O -6.287026 26.151136 19 (SGG)--O -2.409426 21.382929 20 (SGU)--O -2.409413 21.393301 21 (PIG)--O -2.407699 21.398144 22 (PIG)--O -2.407699 21.398144 23 (PIU)--O -2.407693 21.398407 24 (PIU)--O -2.407693 21.398407 25 (DLTU)--O -2.403090 21.401949 26 (DLTU)--O -2.403089 21.401947 27 (DLTG)--O -2.403089 21.401987 28 (DLTG)--O -2.403089 21.401984 29 (SGG)--O -0.537887 3.492863 30 (SGU)--O -0.510723 3.918923 31 (SGG)--O -0.214360 1.857671 32 (PIU)--O -0.081386 2.210283 33 (PIU)--O -0.081386 2.210283 34 (PIG)--O -0.068246 2.359144 35 (PIG)--O -0.068246 2.359144 36 (SGU)--O -0.067419 2.574349 37 (SGG)--V 0.240314 2.076935 38 (SGG)--V 0.431176 1.368409 39 (SGU)--V 0.469912 1.749755 40 (PIU)--V 0.629747 2.469274 41 (PIU)--V 0.629747 2.469274 42 (SGU)--V 0.643614 2.360683 43 (SGG)--V 0.662817 3.602194 44 (PIG)--V 0.677810 2.385808 45 (PIG)--V 0.677810 2.385808 46 (DLTG)--V 0.688816 2.088506 47 (DLTG)--V 0.688835 2.088509 48 (DLTU)--V 0.691999 2.093375 49 (DLTU)--V 0.692018 2.093378 50 (PIU)--V 0.693074 3.136072 51 (PIU)--V 0.693074 3.136072 52 (PIG)--V 0.750584 3.304161 53 (PIG)--V 0.750584 3.304161 54 (SGU)--V 0.933865 3.509018 55 (SGG)--V 1.100429 2.790223 56 (SGG)--V 1.275871 2.238232 57 (SGU)--V 1.744859 6.388246 58 (SGG)--V 1.773560 6.488381 59 (PIU)--V 2.291710 2.938804 60 (PIU)--V 2.291710 2.938804 61 (SGU)--V 2.745899 3.812367 62 (SGG)--V 8.802467 33.142533 63 (SGU)--V 8.823542 33.212596 64 (SGG)--V 72.234619 332.795933 65 (SGU)--V 72.685843 334.576343 Total kinetic energy from orbitals= 5.112935283402D+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 Analyzing the SCF density Job title: cd1017_y2_HBr2_optfr Storage needed: 13199 in NPA, 17134 in NBO ( 805306305 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.83206 0.01405 2 H 1 S Ryd( 2S) 0.00330 1.03079 3 H 1 px Ryd( 2p) 0.00032 2.24541 4 H 1 py Ryd( 2p) 0.00032 2.24541 5 H 1 pz Ryd( 2p) 0.00164 2.64457 6 Br 2 S Cor( 1S) 2.00000 -476.56135 7 Br 2 S Cor( 3S) 1.99997 -27.09522 8 Br 2 S Cor( 2S) 1.99997 -48.68716 9 Br 2 S Val( 4S) 1.93678 -0.77108 10 Br 2 S Ryd( 5S) 0.00061 0.68663 11 Br 2 S Ryd( 6S) 0.00003 2.42801 12 Br 2 S Ryd( 8S) 0.00000 56.03007 13 Br 2 S Ryd( 7S) 0.00000 24.40232 14 Br 2 px Cor( 2p) 2.00000 -55.84384 15 Br 2 px Cor( 3p) 2.00000 -6.58496 16 Br 2 px Val( 4p) 1.99935 -0.08214 17 Br 2 px Ryd( 5p) 0.00016 0.70779 18 Br 2 py Cor( 2p) 2.00000 -55.84384 19 Br 2 py Cor( 3p) 2.00000 -6.58496 20 Br 2 py Val( 4p) 1.99935 -0.08214 21 Br 2 py Ryd( 5p) 0.00016 0.70779 22 Br 2 pz Cor( 2p) 1.99999 -55.84544 23 Br 2 pz Cor( 3p) 1.99992 -6.58935 24 Br 2 pz Val( 4p) 1.63878 -0.06198 25 Br 2 pz Ryd( 5p) 0.00122 0.83084 26 Br 2 dxy Cor( 3d) 2.00000 -2.40309 27 Br 2 dxy Ryd( 4d) 0.00000 0.69043 28 Br 2 dxz Cor( 3d) 2.00000 -2.40770 29 Br 2 dxz Ryd( 4d) 0.00033 0.69066 30 Br 2 dyz Cor( 3d) 2.00000 -2.40770 31 Br 2 dyz Ryd( 4d) 0.00033 0.69066 32 Br 2 dx2y2 Cor( 3d) 2.00000 -2.40309 33 Br 2 dx2y2 Ryd( 4d) 0.00000 0.69041 34 Br 2 dz2 Cor( 3d) 1.99988 -2.40918 35 Br 2 dz2 Ryd( 4d) 0.00435 0.92103 36 Br 3 S Cor( 1S) 2.00000 -476.56135 37 Br 3 S Cor( 3S) 1.99997 -27.09522 38 Br 3 S Cor( 2S) 1.99997 -48.68716 39 Br 3 S Val( 4S) 1.93678 -0.77108 40 Br 3 S Ryd( 5S) 0.00061 0.68663 41 Br 3 S Ryd( 6S) 0.00003 2.42801 42 Br 3 S Ryd( 8S) 0.00000 56.03007 43 Br 3 S Ryd( 7S) 0.00000 24.40232 44 Br 3 px Cor( 2p) 2.00000 -55.84384 45 Br 3 px Cor( 3p) 2.00000 -6.58496 46 Br 3 px Val( 4p) 1.99935 -0.08214 47 Br 3 px Ryd( 5p) 0.00016 0.70779 48 Br 3 py Cor( 2p) 2.00000 -55.84384 49 Br 3 py Cor( 3p) 2.00000 -6.58496 50 Br 3 py Val( 4p) 1.99935 -0.08214 51 Br 3 py Ryd( 5p) 0.00016 0.70779 52 Br 3 pz Cor( 2p) 1.99999 -55.84544 53 Br 3 pz Cor( 3p) 1.99992 -6.58935 54 Br 3 pz Val( 4p) 1.63878 -0.06198 55 Br 3 pz Ryd( 5p) 0.00122 0.83084 56 Br 3 dxy Cor( 3d) 2.00000 -2.40309 57 Br 3 dxy Ryd( 4d) 0.00000 0.69043 58 Br 3 dxz Cor( 3d) 2.00000 -2.40770 59 Br 3 dxz Ryd( 4d) 0.00033 0.69066 60 Br 3 dyz Cor( 3d) 2.00000 -2.40770 61 Br 3 dyz Ryd( 4d) 0.00033 0.69066 62 Br 3 dx2y2 Cor( 3d) 2.00000 -2.40309 63 Br 3 dx2y2 Ryd( 4d) 0.00000 0.69041 64 Br 3 dz2 Cor( 3d) 1.99988 -2.40918 65 Br 3 dz2 Ryd( 4d) 0.00435 0.92103 WARNING: Population inversion found on atom Br 2 Population inversion found on atom Br 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.16235 0.00000 0.83206 0.00559 0.83765 Br 2 -0.58117 27.99974 7.57426 0.00717 35.58117 Br 3 -0.58117 27.99974 7.57426 0.00717 35.58117 ======================================================================= * Total * -1.00000 55.99947 15.98059 0.01994 72.00000 Natural Population -------------------------------------------------------- Core 55.99947 ( 99.9991% of 56) Valence 15.98059 ( 99.8787% of 16) Natural Minimal Basis 71.98006 ( 99.9723% of 72) Natural Rydberg Basis 0.01994 ( 0.0277% of 72) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.83) Br 2 [core]4S( 1.94)4p( 5.64) Br 3 [core]4S( 1.94)4p( 5.64) 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 71.57455 0.42545 28 1 0 7 1 1 0.49 2(2) 1.90 71.57455 0.42545 28 1 0 7 1 1 0.49 3(1) 1.80 71.57455 0.42545 28 1 0 7 1 1 0.49 4(2) 1.80 71.57455 0.42545 28 1 0 7 1 1 0.49 5(1) 1.70 71.57455 0.42545 28 1 0 7 1 1 0.49 6(2) 1.70 71.57455 0.42545 28 1 0 7 1 1 0.49 7(1) 1.60 71.57455 0.42545 28 1 0 7 1 1 0.49 8(2) 1.60 71.57455 0.42545 28 1 0 7 1 1 0.49 9(1) 1.50 71.15781 0.84219 28 0 0 8 0 1 0.49 10(2) 1.50 71.15781 0.84219 28 0 0 8 0 1 0.49 11(1) 1.90 71.57455 0.42545 28 1 0 7 1 1 0.49 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 55.99947 ( 99.999% of 56) Valence Lewis 15.57507 ( 97.344% of 16) ================== ============================ Total Lewis 71.57455 ( 99.409% of 72) ----------------------------------------------------- Valence non-Lewis 0.41427 ( 0.575% of 72) Rydberg non-Lewis 0.01118 ( 0.016% of 72) ================== ============================ Total non-Lewis 0.42545 ( 0.591% of 72) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99845) BD ( 1) H 1 -Br 2 ( 26.31%) 0.5130* H 1 s( 99.89%)p 0.00( 0.11%) -0.9994 -0.0001 0.0000 0.0000 -0.0336 ( 73.69%) 0.8584*Br 2 s( 14.69%)p 5.79( 85.04%)d 0.02( 0.27%) 0.0000 0.0000 0.0000 -0.3828 0.0185 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9219 0.0228 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0516 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 3. (1.99997) 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 4. (1.99997) 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 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 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 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 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 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 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 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 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 9. (1.99999) 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 10. (1.99992) CR ( 9)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 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 1.0000 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 1.0000 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 1.0000 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 1.0000 0.0000 0.0000 0.0000 15. (1.99988) 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 16. (2.00000) CR ( 1)Br 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99997) CR ( 2)Br 3 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99997) CR ( 3)Br 3 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 19. (2.00000) CR ( 4)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 20. (2.00000) CR ( 5)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 21. (2.00000) CR ( 6)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 22. (2.00000) CR ( 7)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 23. (1.99999) CR ( 8)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 24. (1.99992) CR ( 9)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (2.00000) CR (10)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 26. (2.00000) CR (11)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (2.00000) CR (12)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (2.00000) CR (13)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 29. (1.99988) CR (14)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 30. (1.99963) LP ( 1)Br 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99963) LP ( 2)Br 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0095 0.0000 0.0000 0.0000 0.0000 32. (1.99819) LP ( 3)Br 2 s( 85.32%)p 0.17( 14.68%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.9237 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.3831 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0043 33. (1.99963) LP ( 1)Br 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (1.99963) LP ( 2)Br 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0095 0.0000 0.0000 0.0000 0.0000 35. (1.99819) LP ( 3)Br 3 s( 85.33%)p 0.17( 14.67%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.9237 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.3829 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0043 36. (1.58172) LP ( 4)Br 3 s( 14.69%)p 5.80( 85.11%)d 0.01( 0.20%) 0.0000 0.0000 0.0000 0.3828 -0.0183 -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 0.9224 0.0175 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0450 37. (0.00330) RY*( 1) H 1 s(100.00%)p 0.00( 0.00%) -0.0003 1.0000 0.0000 0.0000 0.0042 38. (0.00258) RY*( 2) H 1 s( 0.11%)p99.99( 99.89%) 0.0336 0.0042 0.0000 0.0000 -0.9994 39. (0.00032) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 40. (0.00032) RY*( 4) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 41. (0.00194) RY*( 1)Br 2 s( 1.44%)p26.89( 38.76%)d41.48( 59.80%) 0.0000 0.0000 0.0000 -0.0160 -0.0231 0.1167 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0526 -0.6203 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7733 42. (0.00021) RY*( 2)Br 2 s( 0.00%)p 1.00( 30.54%)d 2.27( 69.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0118 0.5525 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8334 0.0000 0.0000 0.0000 0.0000 43. (0.00021) RY*( 3)Br 2 s( 0.00%)p 1.00( 30.54%)d 2.27( 69.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0118 0.5525 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8334 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. (0.00002) RY*( 4)Br 2 s( 16.04%)p 3.17( 50.92%)d 2.06( 33.03%) 45. (0.00000) RY*( 5)Br 2 s( 0.00%)p 1.00( 69.47%)d 0.44( 30.53%) 46. (0.00000) RY*( 6)Br 2 s( 0.00%)p 1.00( 69.47%)d 0.44( 30.53%) 47. (0.00000) RY*( 7)Br 2 s( 84.01%)p 0.12( 10.35%)d 0.07( 5.64%) 48. (0.00000) RY*( 8)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00000) RY*( 9)Br 2 s( 98.50%)p 0.00( 0.24%)d 0.01( 1.26%) 50. (0.00000) RY*(10)Br 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 51. (0.00000) RY*(11)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 52. (0.00000) RY*(12)Br 2 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.00%) 53. (0.00183) RY*( 1)Br 3 s( 1.42%)p27.24( 38.72%)d42.10( 59.85%) 0.0000 0.0000 0.0000 -0.0128 -0.0235 0.1162 0.0001 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0447 0.6207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7737 54. (0.00021) RY*( 2)Br 3 s( 0.00%)p 1.00( 30.54%)d 2.27( 69.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0118 -0.5525 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8334 0.0000 0.0000 0.0000 0.0000 55. (0.00021) RY*( 3)Br 3 s( 0.00%)p 1.00( 30.54%)d 2.27( 69.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0118 -0.5525 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8334 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. (0.00002) RY*( 4)Br 3 s( 16.03%)p 3.18( 50.90%)d 2.06( 33.07%) 57. (0.00000) RY*( 5)Br 3 s( 0.00%)p 1.00( 69.47%)d 0.44( 30.53%) 58. (0.00000) RY*( 6)Br 3 s( 84.20%)p 0.12( 10.50%)d 0.06( 5.30%) 59. (0.00000) RY*( 7)Br 3 s( 98.33%)p 0.00( 0.09%)d 0.02( 1.58%) 60. (0.00000) RY*( 8)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 61. (0.00000) RY*( 9)Br 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 62. (0.00000) RY*(10)Br 3 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.00%) 63. (0.00000) RY*(11)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 64. (0.00000) RY*(12)Br 3 s( 0.00%)p 1.00( 69.47%)d 0.44( 30.53%) 65. (0.41427) BD*( 1) H 1 -Br 2 ( 73.69%) 0.8584* H 1 s( 99.89%)p 0.00( 0.11%) -0.9994 -0.0001 0.0000 0.0000 -0.0336 ( 26.31%) -0.5130*Br 2 s( 14.69%)p 5.79( 85.04%)d 0.02( 0.27%) 0.0000 0.0000 0.0000 -0.3828 0.0185 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9219 0.0228 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0516 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 ======================================================================================== 30. LP ( 1)Br 2 -- -- 90.0 0.0 -- -- -- -- 31. LP ( 2)Br 2 -- -- 90.0 90.0 -- -- -- -- 33. LP ( 1)Br 3 -- -- 90.0 0.0 -- -- -- -- 34. LP ( 2)Br 3 -- -- 90.0 90.0 -- -- -- -- 36. LP ( 4)Br 3 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 kcal/mol) E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 -Br 2 / 65. BD*( 1) H 1 -Br 2 3.77 0.49 0.043 3. CR ( 2)Br 2 / 37. RY*( 1) H 1 0.66 28.13 0.122 4. CR ( 3)Br 2 / 37. RY*( 1) H 1 1.71 49.72 0.261 32. LP ( 3)Br 2 / 37. RY*( 1) H 1 2.23 1.72 0.055 65. BD*( 1) H 1 -Br 2 / 37. RY*( 1) H 1 1.93 0.85 0.079 65. BD*( 1) H 1 -Br 2 / 38. RY*( 2) H 1 1.15 2.46 0.104 65. BD*( 1) H 1 -Br 2 / 41. RY*( 1)Br 2 6.63 0.54 0.117 from unit 1 to unit 2 1. BD ( 1) H 1 -Br 2 / 53. RY*( 1)Br 3 0.79 1.04 0.025 3. CR ( 2)Br 2 / 56. RY*( 4)Br 3 0.08 28.21 0.043 30. LP ( 1)Br 2 / 55. RY*( 3)Br 3 0.06 0.79 0.006 31. LP ( 2)Br 2 / 54. RY*( 2)Br 3 0.06 0.79 0.006 65. BD*( 1) H 1 -Br 2 / 53. RY*( 1)Br 3 3.47 0.54 0.085 from unit 2 to unit 1 16. CR ( 1)Br 3 / 37. RY*( 1) H 1 0.13 477.59 0.220 16. CR ( 1)Br 3 / 65. BD*( 1) H 1 -Br 2 0.30 476.75 0.377 17. CR ( 2)Br 3 / 37. RY*( 1) H 1 0.65 28.13 0.121 17. CR ( 2)Br 3 / 38. RY*( 2) H 1 0.23 29.74 0.073 17. CR ( 2)Br 3 / 44. RY*( 4)Br 2 0.08 28.21 0.043 17. CR ( 2)Br 3 / 65. BD*( 1) H 1 -Br 2 0.10 27.28 0.051 18. CR ( 3)Br 3 / 37. RY*( 1) H 1 1.70 49.72 0.260 18. CR ( 3)Br 3 / 38. RY*( 2) H 1 0.08 51.33 0.057 18. CR ( 3)Br 3 / 65. BD*( 1) H 1 -Br 2 4.61 48.87 0.476 23. CR ( 8)Br 3 / 38. RY*( 2) H 1 0.09 58.49 0.064 24. CR ( 9)Br 3 / 37. RY*( 1) H 1 0.23 7.62 0.038 24. CR ( 9)Br 3 / 65. BD*( 1) H 1 -Br 2 1.31 6.77 0.094 29. CR ( 14)Br 3 / 65. BD*( 1) H 1 -Br 2 0.17 2.59 0.021 33. LP ( 1)Br 3 / 40. RY*( 4) H 1 0.20 2.33 0.019 33. LP ( 1)Br 3 / 43. RY*( 3)Br 2 0.06 0.79 0.006 34. LP ( 2)Br 3 / 39. RY*( 3) H 1 0.20 2.33 0.019 34. LP ( 2)Br 3 / 42. RY*( 2)Br 2 0.06 0.79 0.006 35. LP ( 3)Br 3 / 37. RY*( 1) H 1 2.23 1.72 0.055 35. LP ( 3)Br 3 / 65. BD*( 1) H 1 -Br 2 15.25 0.87 0.116 36. LP ( 4)Br 3 / 37. RY*( 1) H 1 0.52 1.17 0.025 36. LP ( 4)Br 3 / 38. RY*( 2) H 1 1.72 2.78 0.069 36. LP ( 4)Br 3 / 41. RY*( 1)Br 2 0.53 0.87 0.021 36. LP ( 4)Br 3 / 65. BD*( 1) H 1 -Br 2 179.90 0.33 0.216 within unit 2 36. LP ( 4)Br 3 / 53. RY*( 1)Br 3 3.12 0.87 0.052 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (HBr) 1. BD ( 1) H 1 -Br 2 1.99845 -0.30749 65(g),53(r) 2. CR ( 1)Br 2 2.00000 -476.56135 3. CR ( 2)Br 2 1.99997 -27.09522 37(v),56(r) 4. CR ( 3)Br 2 1.99997 -48.68741 37(v) 5. CR ( 4)Br 2 2.00000 -55.84384 6. CR ( 5)Br 2 2.00000 -6.58496 7. CR ( 6)Br 2 2.00000 -55.84384 8. CR ( 7)Br 2 2.00000 -6.58496 9. CR ( 8)Br 2 1.99999 -55.84544 10. CR ( 9)Br 2 1.99992 -6.58933 11. CR ( 10)Br 2 2.00000 -2.40309 12. CR ( 11)Br 2 2.00000 -2.40770 13. CR ( 12)Br 2 2.00000 -2.40770 14. CR ( 13)Br 2 2.00000 -2.40309 15. CR ( 14)Br 2 1.99988 -2.40918 30. LP ( 1)Br 2 1.99963 -0.08221 55(r) 31. LP ( 2)Br 2 1.99963 -0.08221 54(r) 32. LP ( 3)Br 2 1.99819 -0.68902 37(v) 37. RY*( 1) H 1 0.00330 1.03078 38. RY*( 2) H 1 0.00258 2.64159 39. RY*( 3) H 1 0.00032 2.24541 40. RY*( 4) H 1 0.00032 2.24541 41. RY*( 1)Br 2 0.00194 0.72702 42. RY*( 2)Br 2 0.00021 0.70303 43. RY*( 3)Br 2 0.00021 0.70303 44. RY*( 4)Br 2 0.00002 1.11683 45. RY*( 5)Br 2 0.00000 0.69548 46. RY*( 6)Br 2 0.00000 0.69548 47. RY*( 7)Br 2 0.00000 0.61522 48. RY*( 8)Br 2 0.00000 0.69043 49. RY*( 9)Br 2 0.00000 2.39037 50. RY*( 10)Br 2 0.00000 56.03564 51. RY*( 11)Br 2 0.00000 0.69041 52. RY*( 12)Br 2 0.00000 24.41001 65. BD*( 1) H 1 -Br 2 0.41427 0.18452 41(g),53(r),37(g),38(g) ------------------------------- Total Lewis 35.99564 ( 98.8380%) Valence non-Lewis 0.41427 ( 1.1375%) Rydberg non-Lewis 0.00891 ( 0.0245%) ------------------------------- Total unit 1 36.41882 (100.0000%) Charge unit 1 -0.41882 Molecular unit 2 (Br) 16. CR ( 1)Br 3 2.00000 -476.56135 65(r),37(r) 17. CR ( 2)Br 3 1.99997 -27.09522 37(r),38(r),65(r),44(r) 18. CR ( 3)Br 3 1.99997 -48.68741 65(r),37(r),38(r) 19. CR ( 4)Br 3 2.00000 -55.84384 20. CR ( 5)Br 3 2.00000 -6.58496 21. CR ( 6)Br 3 2.00000 -55.84384 22. CR ( 7)Br 3 2.00000 -6.58496 23. CR ( 8)Br 3 1.99999 -55.84544 38(r) 24. CR ( 9)Br 3 1.99992 -6.58934 65(r),37(r) 25. CR ( 10)Br 3 2.00000 -2.40309 26. CR ( 11)Br 3 2.00000 -2.40770 27. CR ( 12)Br 3 2.00000 -2.40770 28. CR ( 13)Br 3 2.00000 -2.40309 29. CR ( 14)Br 3 1.99988 -2.40918 65(r) 33. LP ( 1)Br 3 1.99963 -0.08221 40(r),43(r) 34. LP ( 2)Br 3 1.99963 -0.08221 39(r),42(r) 35. LP ( 3)Br 3 1.99819 -0.68911 65(r),37(r) 36. LP ( 4)Br 3 1.58172 -0.14087 65(r),53(g),38(r),41(r) 37(r) 53. RY*( 1)Br 3 0.00183 0.72780 54. RY*( 2)Br 3 0.00021 0.70303 55. RY*( 3)Br 3 0.00021 0.70303 56. RY*( 4)Br 3 0.00002 1.11668 57. RY*( 5)Br 3 0.00000 0.69548 58. RY*( 6)Br 3 0.00000 0.60366 59. RY*( 7)Br 3 0.00000 2.40219 60. RY*( 8)Br 3 0.00000 0.69043 61. RY*( 9)Br 3 0.00000 56.03574 62. RY*( 10)Br 3 0.00000 24.40998 63. RY*( 11)Br 3 0.00000 0.69041 64. RY*( 12)Br 3 0.00000 0.69548 ------------------------------- Total Lewis 35.57891 ( 99.9936%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00227 ( 0.0064%) ------------------------------- Total unit 2 35.58117 (100.0000%) Charge unit 2 -0.58117 1|1| IMPERIAL COLLEGE-SKCH-135-040|FOpt|RB3LYP|6-31G(d,p)|Br2H1(1-)|CD 1017|02-May-2019|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=co nnectivity||cd1017_y2_HBr2_optfr||-1,1|H,-1.41304346,0.3416149,0.|Br,- 3.1416862648,0.3416149,0.|Br,0.3155993448,0.3416149,0.||Version=EM64W- G09RevD.01|State=1-SGG|HF=-5144.1169535|RMSD=7.735e-010|RMSF=5.384e-00 5|Dipole=0.,0.,0.|Quadrupole=-7.726127,3.8630635,3.8630635,0.,0.,0.|PG =D*H [O(H1),C*(Br1.Br1)]||@ WHEN ALL ELSE FAILS, TRY THE BOSS'S SUGGESTION. Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 02 18:52:36 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cd1017\Desktop\year 2 comp\MiniPro\HBr2-\cd1017_y2_HBr2_optfr.chk" -------------------- cd1017_y2_HBr2_optfr -------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. H,0,-1.41304346,0.3416149,0. Br,0,-3.1416862648,0.3416149,0. Br,0,0.3155993448,0.3416149,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7286 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.7286 calculate D2E/DX2 analytically ! ! A1 L(2,1,3,-2,-1) 180.0 calculate D2E/DX2 analytically ! ! A2 L(2,1,3,-3,-2) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.413043 0.341615 0.000000 2 35 0 -3.141686 0.341615 0.000000 3 35 0 0.315599 0.341615 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 Br 1.728643 0.000000 3 Br 1.728643 3.457286 0.000000 Stoichiometry Br2H(1-) Framework group D*H[O(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 1 0 0.000000 0.000000 0.000000 2 35 0 0.000000 0.000000 1.728643 3 35 0 0.000000 0.000000 -1.728643 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.0715162 1.0715162 Standard basis: 6-31G(d,p) (6D, 7F) There are 18 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 17 symmetry adapted cartesian basis functions of B1U symmetry. There are 7 symmetry adapted cartesian basis functions of B2U symmetry. There are 7 symmetry adapted cartesian basis functions of B3U symmetry. There are 18 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 17 symmetry adapted basis functions of B1U symmetry. There are 7 symmetry adapted basis functions of B2U symmetry. There are 7 symmetry adapted basis functions of B3U symmetry. 65 basis functions, 173 primitive gaussians, 65 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 208.9289029826 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 65 RedAO= T EigKep= 1.07D-03 NBF= 18 2 6 6 2 17 7 7 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 6 6 2 17 7 7 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cd1017\Desktop\year 2 comp\MiniPro\HBr2-\cd1017_y2_HBr2_optfr.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (DLTU) (DLTU) (DLTG) (DLTG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) Virtual (SGG) (SGG) (SGU) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=3341129. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -5144.11695354 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0061 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 65 NBasis= 65 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 65 NOA= 36 NOB= 36 NVA= 29 NVB= 29 **** Warning!!: The largest alpha MO coefficient is 0.13888172D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=3323378. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.16D-14 1.11D-08 XBig12= 7.18D+01 8.03D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.16D-14 1.11D-08 XBig12= 6.05D+00 9.59D-01. 9 vectors produced by pass 2 Test12= 1.16D-14 1.11D-08 XBig12= 2.58D-02 6.41D-02. 9 vectors produced by pass 3 Test12= 1.16D-14 1.11D-08 XBig12= 1.65D-04 3.87D-03. 9 vectors produced by pass 4 Test12= 1.16D-14 1.11D-08 XBig12= 3.77D-07 2.38D-04. 7 vectors produced by pass 5 Test12= 1.16D-14 1.11D-08 XBig12= 1.58D-10 5.19D-06. 2 vectors produced by pass 6 Test12= 1.16D-14 1.11D-08 XBig12= 8.66D-13 2.17D-07. 1 vectors produced by pass 7 Test12= 1.16D-14 1.11D-08 XBig12= 2.82D-15 2.69D-08. InvSVY: IOpt=1 It= 1 EMax= 6.72D-16 Solved reduced A of dimension 55 with 9 vectors. Isotropic polarizability for W= 0.000000 40.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (DLTU) (DLTU) (DLTG) (DLTG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) Virtual (SGG) (SGG) (SGU) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -482.66824-482.66820 -61.63166 -61.63124 -56.15129 Alpha occ. eigenvalues -- -56.15082 -56.14948 -56.14948 -56.14935 -56.14935 Alpha occ. eigenvalues -- -8.34342 -8.34328 -6.29286 -6.29283 -6.28704 Alpha occ. eigenvalues -- -6.28704 -6.28703 -6.28703 -2.40943 -2.40941 Alpha occ. eigenvalues -- -2.40770 -2.40770 -2.40769 -2.40769 -2.40309 Alpha occ. eigenvalues -- -2.40309 -2.40309 -2.40309 -0.53789 -0.51072 Alpha occ. eigenvalues -- -0.21436 -0.08139 -0.08139 -0.06825 -0.06825 Alpha occ. eigenvalues -- -0.06742 Alpha virt. eigenvalues -- 0.24031 0.43118 0.46991 0.62975 0.62975 Alpha virt. eigenvalues -- 0.64361 0.66282 0.67781 0.67781 0.68882 Alpha virt. eigenvalues -- 0.68883 0.69200 0.69202 0.69307 0.69307 Alpha virt. eigenvalues -- 0.75058 0.75058 0.93386 1.10043 1.27587 Alpha virt. eigenvalues -- 1.74486 1.77356 2.29171 2.29171 2.74590 Alpha virt. eigenvalues -- 8.80247 8.82354 72.23462 72.68584 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGU)--O (SGG)--O (SGU)--O Eigenvalues -- -482.66824-482.66820 -61.63166 -61.63124 -56.15129 1 1 H 1S 0.00000 -0.00051 0.00000 -0.00443 0.00000 2 2S 0.00000 0.00115 0.00000 0.01025 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 3PZ -0.00023 0.00000 -0.00204 0.00000 -0.00156 6 2 Br 1S 0.70339 0.70338 -0.29821 -0.29827 0.00001 7 2S 0.02247 0.02241 0.82384 0.82346 0.00079 8 3S -0.02948 -0.02927 -0.19272 -0.19146 -0.00204 9 4S -0.02958 -0.02935 -0.27940 -0.27857 -0.00115 10 5S -0.01697 -0.01706 -0.14832 -0.14961 0.00132 11 6S -0.01253 -0.01195 -0.10964 -0.10493 -0.00868 12 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 7PZ -0.00001 0.00000 -0.00026 -0.00025 0.69086 15 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 8PZ 0.00004 0.00001 0.00031 0.00007 0.04350 18 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 9PZ -0.00018 -0.00003 -0.00158 -0.00022 -0.01373 21 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 10PZ 0.00035 0.00026 0.00306 0.00234 0.00714 24 11XX 0.02811 0.02788 0.25006 0.24888 0.00188 25 11YY 0.02811 0.02788 0.25006 0.24888 0.00188 26 11ZZ 0.02812 0.02788 0.25019 0.24889 0.00193 27 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 28 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 12XX 0.00711 0.00685 0.06215 0.06000 0.00295 31 12YY 0.00711 0.00685 0.06215 0.06000 0.00295 32 12ZZ 0.00702 0.00680 0.06131 0.05955 0.00249 33 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3 Br 1S -0.70339 0.70338 0.29821 -0.29827 -0.00001 37 2S -0.02247 0.02241 -0.82384 0.82346 -0.00079 38 3S 0.02948 -0.02927 0.19272 -0.19146 0.00204 39 4S 0.02958 -0.02935 0.27940 -0.27857 0.00115 40 5S 0.01697 -0.01706 0.14832 -0.14961 -0.00132 41 6S 0.01253 -0.01195 0.10964 -0.10493 0.00868 42 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 7PZ -0.00001 0.00000 -0.00026 0.00025 0.69086 45 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 8PZ 0.00004 -0.00001 0.00031 -0.00007 0.04350 48 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 9PZ -0.00018 0.00003 -0.00158 0.00022 -0.01373 51 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 10PZ 0.00035 -0.00026 0.00306 -0.00234 0.00714 54 11XX -0.02811 0.02788 -0.25006 0.24888 -0.00188 55 11YY -0.02811 0.02788 -0.25006 0.24888 -0.00188 56 11ZZ -0.02812 0.02788 -0.25019 0.24889 -0.00193 57 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 58 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 12XX -0.00711 0.00685 -0.06215 0.06000 -0.00295 61 12YY -0.00711 0.00685 -0.06215 0.06000 -0.00295 62 12ZZ -0.00702 0.00680 -0.06131 0.05955 -0.00249 63 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 64 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 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 -- -56.15082 -56.14948 -56.14948 -56.14935 -56.14935 1 1 H 1S -0.00057 0.00000 0.00000 0.00000 0.00000 2 2S 0.00614 0.00000 0.00000 0.00000 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00000 -0.00023 4 3PY 0.00000 0.00000 0.00000 -0.00023 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 Br 1S -0.00007 0.00000 0.00000 0.00000 0.00000 7 2S 0.00045 0.00000 0.00000 0.00000 0.00000 8 3S -0.00066 0.00000 0.00000 0.00000 0.00000 9 4S -0.00058 0.00000 0.00000 0.00000 0.00000 10 5S 0.00110 0.00000 0.00000 0.00000 0.00000 11 6S -0.00496 0.00000 0.00000 0.00000 0.00000 12 7PX 0.00000 0.69093 0.00000 0.00000 0.69095 13 7PY 0.00000 0.00000 0.69093 0.69095 0.00000 14 7PZ 0.69093 0.00000 0.00000 0.00000 0.00000 15 8PX 0.00000 0.04325 0.00000 0.00000 0.04318 16 8PY 0.00000 0.00000 0.04325 0.04318 0.00000 17 8PZ 0.04324 0.00000 0.00000 0.00000 0.00000 18 9PX 0.00000 -0.01270 0.00000 0.00000 -0.01237 19 9PY 0.00000 0.00000 -0.01270 -0.01237 0.00000 20 9PZ -0.01270 0.00000 0.00000 0.00000 0.00000 21 10PX 0.00000 0.00546 0.00000 0.00000 0.00491 22 10PY 0.00000 0.00000 0.00546 0.00491 0.00000 23 10PZ 0.00711 0.00000 0.00000 0.00000 0.00000 24 11XX 0.00066 0.00000 0.00000 0.00000 0.00000 25 11YY 0.00066 0.00000 0.00000 0.00000 0.00000 26 11ZZ 0.00074 0.00000 0.00000 0.00000 0.00000 27 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 28 11XZ 0.00000 0.00001 0.00000 0.00000 -0.00003 29 11YZ 0.00000 0.00000 0.00001 -0.00003 0.00000 30 12XX 0.00124 0.00000 0.00000 0.00000 0.00000 31 12YY 0.00124 0.00000 0.00000 0.00000 0.00000 32 12ZZ 0.00024 0.00000 0.00000 0.00000 0.00000 33 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 12XZ 0.00000 -0.00012 0.00000 0.00000 0.00009 35 12YZ 0.00000 0.00000 -0.00012 0.00009 0.00000 36 3 Br 1S -0.00007 0.00000 0.00000 0.00000 0.00000 37 2S 0.00045 0.00000 0.00000 0.00000 0.00000 38 3S -0.00066 0.00000 0.00000 0.00000 0.00000 39 4S -0.00058 0.00000 0.00000 0.00000 0.00000 40 5S 0.00110 0.00000 0.00000 0.00000 0.00000 41 6S -0.00496 0.00000 0.00000 0.00000 0.00000 42 7PX 0.00000 -0.69093 0.00000 0.00000 0.69095 43 7PY 0.00000 0.00000 -0.69093 0.69095 0.00000 44 7PZ -0.69093 0.00000 0.00000 0.00000 0.00000 45 8PX 0.00000 -0.04325 0.00000 0.00000 0.04318 46 8PY 0.00000 0.00000 -0.04325 0.04318 0.00000 47 8PZ -0.04324 0.00000 0.00000 0.00000 0.00000 48 9PX 0.00000 0.01270 0.00000 0.00000 -0.01237 49 9PY 0.00000 0.00000 0.01270 -0.01237 0.00000 50 9PZ 0.01270 0.00000 0.00000 0.00000 0.00000 51 10PX 0.00000 -0.00546 0.00000 0.00000 0.00491 52 10PY 0.00000 0.00000 -0.00546 0.00491 0.00000 53 10PZ -0.00711 0.00000 0.00000 0.00000 0.00000 54 11XX 0.00066 0.00000 0.00000 0.00000 0.00000 55 11YY 0.00066 0.00000 0.00000 0.00000 0.00000 56 11ZZ 0.00074 0.00000 0.00000 0.00000 0.00000 57 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 58 11XZ 0.00000 0.00001 0.00000 0.00000 0.00003 59 11YZ 0.00000 0.00000 0.00001 0.00003 0.00000 60 12XX 0.00124 0.00000 0.00000 0.00000 0.00000 61 12YY 0.00124 0.00000 0.00000 0.00000 0.00000 62 12ZZ 0.00024 0.00000 0.00000 0.00000 0.00000 63 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 64 12XZ 0.00000 -0.00012 0.00000 0.00000 -0.00009 65 12YZ 0.00000 0.00000 -0.00012 -0.00009 0.00000 11 12 13 14 15 (SGU)--O (SGG)--O (SGU)--O (SGG)--O (PIG)--O Eigenvalues -- -8.34342 -8.34328 -6.29286 -6.29283 -6.28704 1 1 H 1S 0.00000 0.00628 0.00000 0.00050 0.00000 2 2S 0.00000 -0.01612 0.00000 -0.00427 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 3PZ 0.00305 0.00000 0.00107 0.00000 0.00000 6 2 Br 1S 0.11875 0.11877 0.00025 0.00026 0.00000 7 2S -0.66410 -0.66388 -0.00169 -0.00160 0.00000 8 3S 0.60971 0.60883 0.00223 0.00181 0.00000 9 4S 0.88048 0.88062 0.00171 0.00189 0.00000 10 5S 0.21494 0.21722 -0.00119 -0.00047 0.00000 11 6S 0.16121 0.15565 0.00612 0.00351 0.00000 12 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PY 0.00000 0.00000 0.00000 0.00000 -0.30527 14 7PZ 0.00078 0.00068 -0.30518 -0.30523 0.00000 15 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 8PY 0.00000 0.00000 0.00000 0.00000 0.74922 17 8PZ -0.00202 -0.00169 0.74891 0.74908 0.00000 18 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 9PY 0.00000 0.00000 0.00000 0.00000 0.01878 20 9PZ 0.00218 0.00023 0.01986 0.01913 0.00000 21 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 10PY 0.00000 0.00000 0.00000 0.00000 -0.00453 23 10PZ -0.00447 -0.00384 -0.00586 -0.00567 0.00000 24 11XX -0.30863 -0.30807 -0.00080 -0.00054 0.00000 25 11YY -0.30863 -0.30807 -0.00080 -0.00054 0.00000 26 11ZZ -0.30799 -0.30730 -0.00188 -0.00161 0.00000 27 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 28 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11YZ 0.00000 0.00000 0.00000 0.00000 -0.00064 30 12XX -0.09026 -0.08759 -0.00200 -0.00091 0.00000 31 12YY -0.09026 -0.08759 -0.00200 -0.00091 0.00000 32 12ZZ -0.08903 -0.08659 -0.00173 -0.00039 0.00000 33 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 12YZ 0.00000 0.00000 0.00000 0.00000 0.00008 36 3 Br 1S -0.11875 0.11877 -0.00025 0.00026 0.00000 37 2S 0.66410 -0.66388 0.00169 -0.00160 0.00000 38 3S -0.60971 0.60883 -0.00223 0.00181 0.00000 39 4S -0.88048 0.88062 -0.00171 0.00189 0.00000 40 5S -0.21494 0.21722 0.00119 -0.00047 0.00000 41 6S -0.16121 0.15565 -0.00612 0.00351 0.00000 42 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 7PY 0.00000 0.00000 0.00000 0.00000 0.30527 44 7PZ 0.00078 -0.00068 -0.30518 0.30523 0.00000 45 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 8PY 0.00000 0.00000 0.00000 0.00000 -0.74922 47 8PZ -0.00202 0.00169 0.74891 -0.74908 0.00000 48 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 9PY 0.00000 0.00000 0.00000 0.00000 -0.01878 50 9PZ 0.00218 -0.00023 0.01986 -0.01913 0.00000 51 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 10PY 0.00000 0.00000 0.00000 0.00000 0.00453 53 10PZ -0.00447 0.00384 -0.00586 0.00567 0.00000 54 11XX 0.30863 -0.30807 0.00080 -0.00054 0.00000 55 11YY 0.30863 -0.30807 0.00080 -0.00054 0.00000 56 11ZZ 0.30799 -0.30730 0.00188 -0.00161 0.00000 57 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 58 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 11YZ 0.00000 0.00000 0.00000 0.00000 -0.00064 60 12XX 0.09026 -0.08759 0.00200 -0.00091 0.00000 61 12YY 0.09026 -0.08759 0.00200 -0.00091 0.00000 62 12ZZ 0.08903 -0.08659 0.00173 -0.00039 0.00000 63 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 64 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 12YZ 0.00000 0.00000 0.00000 0.00000 0.00008 16 17 18 19 20 (PIG)--O (PIU)--O (PIU)--O (SGG)--O (SGU)--O Eigenvalues -- -6.28704 -6.28703 -6.28703 -2.40943 -2.40941 1 1 H 1S 0.00000 0.00000 0.00000 0.00146 0.00000 2 2S 0.00000 0.00000 0.00000 -0.01269 0.00000 3 3PX 0.00000 0.00011 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00011 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00115 6 2 Br 1S 0.00000 0.00000 0.00000 -0.00017 -0.00018 7 2S 0.00000 0.00000 0.00000 0.00107 0.00103 8 3S 0.00000 0.00000 0.00000 -0.00121 -0.00103 9 4S 0.00000 0.00000 0.00000 -0.00177 -0.00191 10 5S 0.00000 0.00000 0.00000 -0.00345 -0.00027 11 6S 0.00000 0.00000 0.00000 0.01194 0.00415 12 7PX -0.30527 -0.30528 0.00000 0.00000 0.00000 13 7PY 0.00000 0.00000 -0.30528 0.00000 0.00000 14 7PZ 0.00000 0.00000 0.00000 -0.00035 -0.00032 15 8PX 0.74922 0.74927 0.00000 0.00000 0.00000 16 8PY 0.00000 0.00000 0.74927 0.00000 0.00000 17 8PZ 0.00000 0.00000 0.00000 0.00091 0.00083 18 9PX 0.01878 0.01854 0.00000 0.00000 0.00000 19 9PY 0.00000 0.00000 0.01854 0.00000 0.00000 20 9PZ 0.00000 0.00000 0.00000 0.00019 0.00017 21 10PX -0.00453 -0.00411 0.00000 0.00000 0.00000 22 10PY 0.00000 0.00000 -0.00411 0.00000 0.00000 23 10PZ 0.00000 0.00000 0.00000 -0.00529 -0.00116 24 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0.00000 0.00000 0.00000 0.00000 0.00000 61 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 62 12ZZ 0.00000 0.00000 0.00000 0.00000 -0.00002 63 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 64 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 12YY 0.05242 32 12ZZ 0.01731 0.06221 33 12XY 0.00000 0.00000 0.00091 34 12XZ 0.00000 0.00000 0.00000 0.00125 35 12YZ 0.00000 0.00000 0.00000 0.00000 0.00125 36 3 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 2S 0.00000 0.00000 0.00000 0.00000 0.00000 38 3S 0.00000 0.00000 0.00000 0.00000 0.00000 39 4S 0.00000 0.00000 0.00000 0.00000 0.00000 40 5S 0.00000 -0.00004 0.00000 0.00000 0.00000 41 6S 0.00004 -0.00029 0.00000 0.00000 0.00000 42 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 9PX 0.00000 0.00000 0.00000 0.00001 0.00000 49 9PY 0.00000 0.00000 0.00000 0.00000 0.00001 50 9PZ -0.00001 -0.00004 0.00000 0.00000 0.00000 51 10PX 0.00000 0.00000 0.00000 0.00024 0.00000 52 10PY 0.00000 0.00000 0.00000 0.00000 0.00024 53 10PZ -0.00076 -0.00141 0.00000 0.00000 0.00000 54 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 55 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 56 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 58 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 12XX 0.00000 -0.00002 0.00000 0.00000 0.00000 61 12YY 0.00000 -0.00002 0.00000 0.00000 0.00000 62 12ZZ -0.00002 0.00002 0.00000 0.00000 0.00000 63 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 64 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3 Br 1S 2.39691 37 2S -0.50280 4.71882 38 3S 0.07087 -1.84003 1.95604 39 4S 0.06043 -1.77548 2.58935 4.44408 40 5S 0.00428 -0.11033 0.07722 0.07838 0.91743 41 6S 0.00145 -0.03696 0.02131 0.00531 0.60137 42 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 11XX -0.00952 0.57466 -0.70249 -1.20059 -0.11173 55 11YY -0.00952 0.57466 -0.70249 -1.20059 -0.11173 56 11ZZ -0.00952 0.57435 -0.70167 -1.19903 -0.11954 57 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 58 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 12XX 0.00000 0.00145 -0.00799 -0.04133 -0.03270 61 12YY 0.00000 0.00145 -0.00799 -0.04133 -0.03270 62 12ZZ 0.00000 0.00147 -0.00821 -0.04275 -0.02225 63 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 64 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 6S 0.62289 42 7PX 0.00000 2.30486 43 7PY 0.00000 0.00000 2.30486 44 7PZ 0.00000 0.00000 0.00000 2.30141 45 8PX 0.00000 -0.31026 0.00000 0.00000 2.46578 46 8PY 0.00000 0.00000 -0.31026 0.00000 0.00000 47 8PZ 0.00000 0.00000 0.00000 -0.30656 0.00000 48 9PX 0.00000 0.00181 0.00000 0.00000 -0.11818 49 9PY 0.00000 0.00000 0.00181 0.00000 0.00000 50 9PZ 0.00000 0.00000 0.00000 0.00129 0.00000 51 10PX 0.00000 0.00094 0.00000 0.00000 -0.04358 52 10PY 0.00000 0.00000 0.00094 0.00000 0.00000 53 10PZ 0.00000 0.00000 0.00000 0.00079 0.00000 54 11XX -0.04908 0.00000 0.00000 0.00000 0.00000 55 11YY -0.04908 0.00000 0.00000 0.00000 0.00000 56 11ZZ -0.03714 0.00000 0.00000 0.00000 0.00000 57 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 58 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 12XX -0.03435 0.00000 0.00000 0.00000 0.00000 61 12YY -0.03435 0.00000 0.00000 0.00000 0.00000 62 12ZZ -0.03545 0.00000 0.00000 0.00000 0.00000 63 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 64 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 8PY 2.46578 47 8PZ 0.00000 2.43544 48 9PX 0.00000 0.00000 0.65489 49 9PY -0.11818 0.00000 0.00000 0.65489 50 9PZ 0.00000 -0.09995 0.00000 0.00000 0.57982 51 10PX 0.00000 0.00000 0.43031 0.00000 0.00000 52 10PY -0.04358 0.00000 0.00000 0.43031 0.00000 53 10PZ 0.00000 -0.03361 0.00000 0.00000 0.32819 54 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 55 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 56 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 58 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 61 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 62 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 64 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 10PX 0.64940 52 10PY 0.00000 0.64940 53 10PZ 0.00000 0.00000 0.43561 54 11XX 0.00000 0.00000 0.00000 2.68000 55 11YY 0.00000 0.00000 0.00000 -0.09798 2.68000 56 11ZZ 0.00000 0.00000 0.00000 -0.09807 -0.09807 57 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 58 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 12XX 0.00000 0.00000 0.00000 0.04519 0.01094 61 12YY 0.00000 0.00000 0.00000 0.01094 0.04519 62 12ZZ 0.00000 0.00000 0.00000 0.01101 0.01101 63 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 64 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 11ZZ 2.67791 57 11XY 0.00000 1.98262 58 11XZ 0.00000 0.00000 1.98226 59 11YZ 0.00000 0.00000 0.00000 1.98226 60 12XX 0.01028 0.00000 0.00000 0.00000 0.05242 61 12YY 0.01028 0.00000 0.00000 0.00000 0.01702 62 12ZZ 0.04467 0.00000 0.00000 0.00000 0.01731 63 12XY 0.00000 0.00824 0.00000 0.00000 0.00000 64 12XZ 0.00000 0.00000 0.00840 0.00000 0.00000 65 12YZ 0.00000 0.00000 0.00000 0.00840 0.00000 61 62 63 64 65 61 12YY 0.05242 62 12ZZ 0.01731 0.06221 63 12XY 0.00000 0.00000 0.00091 64 12XZ 0.00000 0.00000 0.00000 0.00125 65 12YZ 0.00000 0.00000 0.00000 0.00000 0.00125 Gross orbital populations: 1 1 1 H 1S 0.39015 2 2S 0.37845 3 3PX 0.00243 4 3PY 0.00243 5 3PZ 0.01765 6 2 Br 1S 2.00254 7 2S 2.18169 8 3S 0.74335 9 4S 1.67531 10 5S 1.13497 11 6S 0.93716 12 7PX 1.99735 13 7PY 1.99735 14 7PZ 1.99695 15 8PX 1.99376 16 8PY 1.99376 17 8PZ 1.99246 18 9PX 0.96898 19 9PY 0.96898 20 9PZ 0.86212 21 10PX 1.03812 22 10PY 1.03812 23 10PZ 0.76372 24 11XX 1.05396 25 11YY 1.05396 26 11ZZ 1.05302 27 11XY 1.99085 28 11XZ 1.99065 29 11YZ 1.99065 30 12XX 0.03813 31 12YY 0.03813 32 12ZZ 0.07937 33 12XY 0.00915 34 12XZ 0.00993 35 12YZ 0.00993 36 3 Br 1S 2.00254 37 2S 2.18169 38 3S 0.74335 39 4S 1.67531 40 5S 1.13497 41 6S 0.93716 42 7PX 1.99735 43 7PY 1.99735 44 7PZ 1.99695 45 8PX 1.99376 46 8PY 1.99376 47 8PZ 1.99246 48 9PX 0.96898 49 9PY 0.96898 50 9PZ 0.86212 51 10PX 1.03812 52 10PY 1.03812 53 10PZ 0.76372 54 11XX 1.05396 55 11YY 1.05396 56 11ZZ 1.05302 57 11XY 1.99085 58 11XZ 1.99065 59 11YZ 1.99065 60 12XX 0.03813 61 12YY 0.03813 62 12ZZ 0.07937 63 12XY 0.00915 64 12XZ 0.00993 65 12YZ 0.00993 Condensed to atoms (all electrons): 1 2 3 1 H 0.471096 0.160007 0.160007 2 Br 0.160007 35.536975 -0.092537 3 Br 0.160007 -0.092537 35.536975 Mulliken charges: 1 1 H 0.208890 2 Br -0.604445 3 Br -0.604445 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 Br -0.395555 3 Br -0.604445 APT charges: 1 1 H 0.835906 2 Br -0.917953 3 Br -0.917953 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 2 Br -0.082047 3 Br -0.917953 Electronic spatial extent (au): = 850.5353 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= -41.2346 YY= -41.2346 ZZ= -56.8224 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1960 YY= 5.1960 ZZ= -10.3919 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= -49.2083 YYYY= -49.2083 ZZZZ= -784.2754 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -16.4028 XXZZ= -137.4914 YYZZ= -137.4914 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.089289029826D+02 E-N=-1.270469316978D+04 KE= 5.112935283402D+03 Symmetry AG KE= 1.844621613385D+03 Symmetry B1G KE= 4.280396890268D+01 Symmetry B2G KE= 3.341063040764D+02 Symmetry B3G KE= 3.341063040764D+02 Symmetry AU KE= 4.280389397135D+01 Symmetry B1U KE= 1.846844879807D+03 Symmetry B2U KE= 3.338241595913D+02 Symmetry B3U KE= 3.338241595913D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -482.668242 583.620365 2 (SGG)--O -482.668200 583.608972 3 (SGU)--O -61.631656 119.623960 4 (SGG)--O -61.631238 119.646293 5 (SGU)--O -56.151292 117.128617 6 (SGG)--O -56.150823 117.147012 7 (PIG)--O -56.149478 117.147137 8 (PIG)--O -56.149478 117.147137 9 (PIU)--O -56.149349 117.152255 10 (PIU)--O -56.149349 117.152255 11 (SGU)--O -8.343421 27.626748 12 (SGG)--O -8.343280 27.630582 13 (SGU)--O -6.292865 26.134227 14 (SGG)--O -6.292833 26.142498 15 (PIG)--O -6.287036 26.148727 16 (PIG)--O -6.287036 26.148727 17 (PIU)--O -6.287026 26.151136 18 (PIU)--O -6.287026 26.151136 19 (SGG)--O -2.409426 21.382929 20 (SGU)--O -2.409413 21.393301 21 (PIG)--O -2.407699 21.398144 22 (PIG)--O -2.407699 21.398144 23 (PIU)--O -2.407693 21.398407 24 (PIU)--O -2.407693 21.398407 25 (DLTU)--O -2.403090 21.401949 26 (DLTU)--O -2.403089 21.401947 27 (DLTG)--O -2.403089 21.401987 28 (DLTG)--O -2.403089 21.401984 29 (SGG)--O -0.537887 3.492863 30 (SGU)--O -0.510723 3.918923 31 (SGG)--O -0.214360 1.857671 32 (PIU)--O -0.081386 2.210283 33 (PIU)--O -0.081386 2.210283 34 (PIG)--O -0.068246 2.359144 35 (PIG)--O -0.068246 2.359144 36 (SGU)--O -0.067419 2.574349 37 (SGG)--V 0.240314 2.076935 38 (SGG)--V 0.431176 1.368409 39 (SGU)--V 0.469912 1.749755 40 (PIU)--V 0.629747 2.469274 41 (PIU)--V 0.629747 2.469274 42 (SGU)--V 0.643614 2.360683 43 (SGG)--V 0.662817 3.602194 44 (PIG)--V 0.677810 2.385808 45 (PIG)--V 0.677810 2.385808 46 (DLTG)--V 0.688816 2.088506 47 (DLTG)--V 0.688835 2.088509 48 (DLTU)--V 0.691999 2.093375 49 (DLTU)--V 0.692018 2.093378 50 (PIU)--V 0.693074 3.136072 51 (PIU)--V 0.693074 3.136072 52 (PIG)--V 0.750584 3.304161 53 (PIG)--V 0.750584 3.304161 54 (SGU)--V 0.933865 3.509018 55 (SGG)--V 1.100429 2.790223 56 (SGG)--V 1.275871 2.238232 57 (SGU)--V 1.744859 6.388246 58 (SGG)--V 1.773560 6.488381 59 (PIU)--V 2.291710 2.938804 60 (PIU)--V 2.291710 2.938804 61 (SGU)--V 2.745899 3.812367 62 (SGG)--V 8.802467 33.142533 63 (SGU)--V 8.823542 33.212596 64 (SGG)--V 72.234619 332.795933 65 (SGU)--V 72.685843 334.576343 Total kinetic energy from orbitals= 5.112935283402D+03 Exact polarizability: 26.559 0.000 26.559 0.000 0.000 69.226 Approx polarizability: 40.234 0.000 40.234 0.000 0.000 101.097 ******************************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 Analyzing the SCF density Job title: cd1017_y2_HBr2_optfr Storage needed: 13199 in NPA, 17134 in NBO ( 805306305 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.83206 0.01405 2 H 1 S Ryd( 2S) 0.00330 1.03079 3 H 1 px Ryd( 2p) 0.00032 2.24541 4 H 1 py Ryd( 2p) 0.00032 2.24541 5 H 1 pz Ryd( 2p) 0.00164 2.64457 6 Br 2 S Cor( 1S) 2.00000 -476.56135 7 Br 2 S Cor( 3S) 1.99997 -27.09522 8 Br 2 S Cor( 2S) 1.99997 -48.68716 9 Br 2 S Val( 4S) 1.93678 -0.77108 10 Br 2 S Ryd( 5S) 0.00061 0.68663 11 Br 2 S Ryd( 6S) 0.00003 2.42801 12 Br 2 S Ryd( 8S) 0.00000 56.03007 13 Br 2 S Ryd( 7S) 0.00000 24.40232 14 Br 2 px Cor( 2p) 2.00000 -55.84384 15 Br 2 px Cor( 3p) 2.00000 -6.58496 16 Br 2 px Val( 4p) 1.99935 -0.08214 17 Br 2 px Ryd( 5p) 0.00016 0.70779 18 Br 2 py Cor( 2p) 2.00000 -55.84384 19 Br 2 py Cor( 3p) 2.00000 -6.58496 20 Br 2 py Val( 4p) 1.99935 -0.08214 21 Br 2 py Ryd( 5p) 0.00016 0.70779 22 Br 2 pz Cor( 2p) 1.99999 -55.84544 23 Br 2 pz Cor( 3p) 1.99992 -6.58935 24 Br 2 pz Val( 4p) 1.63878 -0.06198 25 Br 2 pz Ryd( 5p) 0.00122 0.83084 26 Br 2 dxy Cor( 3d) 2.00000 -2.40309 27 Br 2 dxy Ryd( 4d) 0.00000 0.69043 28 Br 2 dxz Cor( 3d) 2.00000 -2.40770 29 Br 2 dxz Ryd( 4d) 0.00033 0.69066 30 Br 2 dyz Cor( 3d) 2.00000 -2.40770 31 Br 2 dyz Ryd( 4d) 0.00033 0.69066 32 Br 2 dx2y2 Cor( 3d) 2.00000 -2.40309 33 Br 2 dx2y2 Ryd( 4d) 0.00000 0.69041 34 Br 2 dz2 Cor( 3d) 1.99988 -2.40918 35 Br 2 dz2 Ryd( 4d) 0.00435 0.92103 36 Br 3 S Cor( 1S) 2.00000 -476.56135 37 Br 3 S Cor( 3S) 1.99997 -27.09522 38 Br 3 S Cor( 2S) 1.99997 -48.68716 39 Br 3 S Val( 4S) 1.93678 -0.77108 40 Br 3 S Ryd( 5S) 0.00061 0.68663 41 Br 3 S Ryd( 6S) 0.00003 2.42801 42 Br 3 S Ryd( 8S) 0.00000 56.03007 43 Br 3 S Ryd( 7S) 0.00000 24.40232 44 Br 3 px Cor( 2p) 2.00000 -55.84384 45 Br 3 px Cor( 3p) 2.00000 -6.58496 46 Br 3 px Val( 4p) 1.99935 -0.08214 47 Br 3 px Ryd( 5p) 0.00016 0.70779 48 Br 3 py Cor( 2p) 2.00000 -55.84384 49 Br 3 py Cor( 3p) 2.00000 -6.58496 50 Br 3 py Val( 4p) 1.99935 -0.08214 51 Br 3 py Ryd( 5p) 0.00016 0.70779 52 Br 3 pz Cor( 2p) 1.99999 -55.84544 53 Br 3 pz Cor( 3p) 1.99992 -6.58935 54 Br 3 pz Val( 4p) 1.63878 -0.06198 55 Br 3 pz Ryd( 5p) 0.00122 0.83084 56 Br 3 dxy Cor( 3d) 2.00000 -2.40309 57 Br 3 dxy Ryd( 4d) 0.00000 0.69043 58 Br 3 dxz Cor( 3d) 2.00000 -2.40770 59 Br 3 dxz Ryd( 4d) 0.00033 0.69066 60 Br 3 dyz Cor( 3d) 2.00000 -2.40770 61 Br 3 dyz Ryd( 4d) 0.00033 0.69066 62 Br 3 dx2y2 Cor( 3d) 2.00000 -2.40309 63 Br 3 dx2y2 Ryd( 4d) 0.00000 0.69041 64 Br 3 dz2 Cor( 3d) 1.99988 -2.40918 65 Br 3 dz2 Ryd( 4d) 0.00435 0.92103 WARNING: Population inversion found on atom Br 2 Population inversion found on atom Br 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.16235 0.00000 0.83206 0.00559 0.83765 Br 2 -0.58117 27.99974 7.57426 0.00717 35.58117 Br 3 -0.58117 27.99974 7.57426 0.00717 35.58117 ======================================================================= * Total * -1.00000 55.99947 15.98059 0.01994 72.00000 Natural Population -------------------------------------------------------- Core 55.99947 ( 99.9991% of 56) Valence 15.98059 ( 99.8787% of 16) Natural Minimal Basis 71.98006 ( 99.9723% of 72) Natural Rydberg Basis 0.01994 ( 0.0277% of 72) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.83) Br 2 [core]4S( 1.94)4p( 5.64) Br 3 [core]4S( 1.94)4p( 5.64) 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 71.57455 0.42545 28 1 0 7 1 1 0.49 2(2) 1.90 71.57455 0.42545 28 1 0 7 1 1 0.49 3(1) 1.80 71.57455 0.42545 28 1 0 7 1 1 0.49 4(2) 1.80 71.57455 0.42545 28 1 0 7 1 1 0.49 5(1) 1.70 71.57455 0.42545 28 1 0 7 1 1 0.49 6(2) 1.70 71.57455 0.42545 28 1 0 7 1 1 0.49 7(1) 1.60 71.57455 0.42545 28 1 0 7 1 1 0.49 8(2) 1.60 71.57455 0.42545 28 1 0 7 1 1 0.49 9(1) 1.50 71.15781 0.84219 28 0 0 8 0 1 0.49 10(2) 1.50 71.15781 0.84219 28 0 0 8 0 1 0.49 11(1) 1.90 71.57455 0.42545 28 1 0 7 1 1 0.49 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 55.99947 ( 99.999% of 56) Valence Lewis 15.57507 ( 97.344% of 16) ================== ============================ Total Lewis 71.57455 ( 99.409% of 72) ----------------------------------------------------- Valence non-Lewis 0.41427 ( 0.575% of 72) Rydberg non-Lewis 0.01118 ( 0.016% of 72) ================== ============================ Total non-Lewis 0.42545 ( 0.591% of 72) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99845) BD ( 1) H 1 -Br 2 ( 26.31%) 0.5130* H 1 s( 99.89%)p 0.00( 0.11%) -0.9994 -0.0001 0.0000 0.0000 -0.0336 ( 73.69%) 0.8584*Br 2 s( 14.69%)p 5.79( 85.04%)d 0.02( 0.27%) 0.0000 0.0000 0.0000 -0.3828 0.0185 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9219 0.0228 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0516 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 3. (1.99997) 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 4. (1.99997) 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 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 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 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 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 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 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 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 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 9. (1.99999) 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 10. (1.99992) CR ( 9)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 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 1.0000 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 1.0000 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 1.0000 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 1.0000 0.0000 0.0000 0.0000 15. (1.99988) 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 16. (2.00000) CR ( 1)Br 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99997) CR ( 2)Br 3 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99997) CR ( 3)Br 3 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 19. (2.00000) CR ( 4)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 20. (2.00000) CR ( 5)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 21. (2.00000) CR ( 6)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 22. (2.00000) CR ( 7)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 23. (1.99999) CR ( 8)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 24. (1.99992) CR ( 9)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (2.00000) CR (10)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 26. (2.00000) CR (11)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (2.00000) CR (12)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (2.00000) CR (13)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 29. (1.99988) CR (14)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 30. (1.99963) LP ( 1)Br 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99963) LP ( 2)Br 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0095 0.0000 0.0000 0.0000 0.0000 32. (1.99819) LP ( 3)Br 2 s( 85.32%)p 0.17( 14.68%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.9237 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.3831 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0043 33. (1.99963) LP ( 1)Br 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (1.99963) LP ( 2)Br 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0095 0.0000 0.0000 0.0000 0.0000 35. (1.99819) LP ( 3)Br 3 s( 85.33%)p 0.17( 14.67%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.9237 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.3829 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0043 36. (1.58172) LP ( 4)Br 3 s( 14.69%)p 5.80( 85.11%)d 0.01( 0.20%) 0.0000 0.0000 0.0000 0.3828 -0.0183 -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 0.9224 0.0175 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0450 37. (0.00330) RY*( 1) H 1 s(100.00%)p 0.00( 0.00%) -0.0003 1.0000 0.0000 0.0000 0.0042 38. (0.00258) RY*( 2) H 1 s( 0.11%)p99.99( 99.89%) 0.0336 0.0042 0.0000 0.0000 -0.9994 39. (0.00032) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 40. (0.00032) RY*( 4) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 41. (0.00194) RY*( 1)Br 2 s( 1.44%)p26.89( 38.76%)d41.48( 59.80%) 0.0000 0.0000 0.0000 -0.0160 -0.0231 0.1167 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0526 -0.6203 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7733 42. (0.00021) RY*( 2)Br 2 s( 0.00%)p 1.00( 30.54%)d 2.27( 69.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0118 0.5525 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8334 0.0000 0.0000 0.0000 0.0000 43. (0.00021) RY*( 3)Br 2 s( 0.00%)p 1.00( 30.54%)d 2.27( 69.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0118 0.5525 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8334 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. (0.00002) RY*( 4)Br 2 s( 16.04%)p 3.17( 50.92%)d 2.06( 33.03%) 45. (0.00000) RY*( 5)Br 2 s( 0.00%)p 1.00( 69.47%)d 0.44( 30.53%) 46. (0.00000) RY*( 6)Br 2 s( 0.00%)p 1.00( 69.47%)d 0.44( 30.53%) 47. (0.00000) RY*( 7)Br 2 s( 84.01%)p 0.12( 10.35%)d 0.07( 5.64%) 48. (0.00000) RY*( 8)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00000) RY*( 9)Br 2 s( 98.50%)p 0.00( 0.24%)d 0.01( 1.26%) 50. (0.00000) RY*(10)Br 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 51. (0.00000) RY*(11)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 52. (0.00000) RY*(12)Br 2 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.00%) 53. (0.00183) RY*( 1)Br 3 s( 1.42%)p27.24( 38.72%)d42.10( 59.85%) 0.0000 0.0000 0.0000 -0.0128 -0.0235 0.1162 0.0001 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0447 0.6207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7737 54. (0.00021) RY*( 2)Br 3 s( 0.00%)p 1.00( 30.54%)d 2.27( 69.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0118 -0.5525 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8334 0.0000 0.0000 0.0000 0.0000 55. (0.00021) RY*( 3)Br 3 s( 0.00%)p 1.00( 30.54%)d 2.27( 69.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0118 -0.5525 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8334 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. (0.00002) RY*( 4)Br 3 s( 16.03%)p 3.18( 50.90%)d 2.06( 33.07%) 57. (0.00000) RY*( 5)Br 3 s( 0.00%)p 1.00( 69.47%)d 0.44( 30.53%) 58. (0.00000) RY*( 6)Br 3 s( 84.20%)p 0.12( 10.50%)d 0.06( 5.30%) 59. (0.00000) RY*( 7)Br 3 s( 98.33%)p 0.00( 0.09%)d 0.02( 1.58%) 60. (0.00000) RY*( 8)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 61. (0.00000) RY*( 9)Br 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 62. (0.00000) RY*(10)Br 3 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.00%) 63. (0.00000) RY*(11)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 64. (0.00000) RY*(12)Br 3 s( 0.00%)p 1.00( 69.47%)d 0.44( 30.53%) 65. (0.41427) BD*( 1) H 1 -Br 2 ( 73.69%) 0.8584* H 1 s( 99.89%)p 0.00( 0.11%) -0.9994 -0.0001 0.0000 0.0000 -0.0336 ( 26.31%) -0.5130*Br 2 s( 14.69%)p 5.79( 85.04%)d 0.02( 0.27%) 0.0000 0.0000 0.0000 -0.3828 0.0185 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9219 0.0228 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0516 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 ======================================================================================== 30. LP ( 1)Br 2 -- -- 90.0 0.0 -- -- -- -- 31. LP ( 2)Br 2 -- -- 90.0 90.0 -- -- -- -- 33. LP ( 1)Br 3 -- -- 90.0 0.0 -- -- -- -- 34. LP ( 2)Br 3 -- -- 90.0 90.0 -- -- -- -- 36. LP ( 4)Br 3 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 kcal/mol) E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 -Br 2 / 65. BD*( 1) H 1 -Br 2 3.77 0.49 0.043 3. CR ( 2)Br 2 / 37. RY*( 1) H 1 0.66 28.13 0.122 4. CR ( 3)Br 2 / 37. RY*( 1) H 1 1.71 49.72 0.261 32. LP ( 3)Br 2 / 37. RY*( 1) H 1 2.23 1.72 0.055 65. BD*( 1) H 1 -Br 2 / 37. RY*( 1) H 1 1.93 0.85 0.079 65. BD*( 1) H 1 -Br 2 / 38. RY*( 2) H 1 1.15 2.46 0.104 65. BD*( 1) H 1 -Br 2 / 41. RY*( 1)Br 2 6.63 0.54 0.117 from unit 1 to unit 2 1. BD ( 1) H 1 -Br 2 / 53. RY*( 1)Br 3 0.79 1.04 0.025 3. CR ( 2)Br 2 / 56. RY*( 4)Br 3 0.08 28.21 0.043 30. LP ( 1)Br 2 / 55. RY*( 3)Br 3 0.06 0.79 0.006 31. LP ( 2)Br 2 / 54. RY*( 2)Br 3 0.06 0.79 0.006 65. BD*( 1) H 1 -Br 2 / 53. RY*( 1)Br 3 3.47 0.54 0.085 from unit 2 to unit 1 16. CR ( 1)Br 3 / 37. RY*( 1) H 1 0.13 477.59 0.220 16. CR ( 1)Br 3 / 65. BD*( 1) H 1 -Br 2 0.30 476.75 0.377 17. CR ( 2)Br 3 / 37. RY*( 1) H 1 0.65 28.13 0.121 17. CR ( 2)Br 3 / 38. RY*( 2) H 1 0.23 29.74 0.073 17. CR ( 2)Br 3 / 44. RY*( 4)Br 2 0.08 28.21 0.043 17. CR ( 2)Br 3 / 65. BD*( 1) H 1 -Br 2 0.10 27.28 0.051 18. CR ( 3)Br 3 / 37. RY*( 1) H 1 1.70 49.72 0.260 18. CR ( 3)Br 3 / 38. RY*( 2) H 1 0.08 51.33 0.057 18. CR ( 3)Br 3 / 65. BD*( 1) H 1 -Br 2 4.61 48.87 0.476 23. CR ( 8)Br 3 / 38. RY*( 2) H 1 0.09 58.49 0.064 24. CR ( 9)Br 3 / 37. RY*( 1) H 1 0.23 7.62 0.038 24. CR ( 9)Br 3 / 65. BD*( 1) H 1 -Br 2 1.31 6.77 0.094 29. CR ( 14)Br 3 / 65. BD*( 1) H 1 -Br 2 0.17 2.59 0.021 33. LP ( 1)Br 3 / 40. RY*( 4) H 1 0.20 2.33 0.019 33. LP ( 1)Br 3 / 43. RY*( 3)Br 2 0.06 0.79 0.006 34. LP ( 2)Br 3 / 39. RY*( 3) H 1 0.20 2.33 0.019 34. LP ( 2)Br 3 / 42. RY*( 2)Br 2 0.06 0.79 0.006 35. LP ( 3)Br 3 / 37. RY*( 1) H 1 2.23 1.72 0.055 35. LP ( 3)Br 3 / 65. BD*( 1) H 1 -Br 2 15.25 0.87 0.116 36. LP ( 4)Br 3 / 37. RY*( 1) H 1 0.52 1.17 0.025 36. LP ( 4)Br 3 / 38. RY*( 2) H 1 1.72 2.78 0.069 36. LP ( 4)Br 3 / 41. RY*( 1)Br 2 0.53 0.87 0.021 36. LP ( 4)Br 3 / 65. BD*( 1) H 1 -Br 2 179.90 0.33 0.216 within unit 2 36. LP ( 4)Br 3 / 53. RY*( 1)Br 3 3.12 0.87 0.052 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (HBr) 1. BD ( 1) H 1 -Br 2 1.99845 -0.30749 65(g),53(r) 2. CR ( 1)Br 2 2.00000 -476.56135 3. CR ( 2)Br 2 1.99997 -27.09522 37(v),56(r) 4. CR ( 3)Br 2 1.99997 -48.68741 37(v) 5. CR ( 4)Br 2 2.00000 -55.84384 6. CR ( 5)Br 2 2.00000 -6.58496 7. CR ( 6)Br 2 2.00000 -55.84384 8. CR ( 7)Br 2 2.00000 -6.58496 9. CR ( 8)Br 2 1.99999 -55.84544 10. CR ( 9)Br 2 1.99992 -6.58933 11. CR ( 10)Br 2 2.00000 -2.40309 12. CR ( 11)Br 2 2.00000 -2.40770 13. CR ( 12)Br 2 2.00000 -2.40770 14. CR ( 13)Br 2 2.00000 -2.40309 15. CR ( 14)Br 2 1.99988 -2.40918 30. LP ( 1)Br 2 1.99963 -0.08221 55(r) 31. LP ( 2)Br 2 1.99963 -0.08221 54(r) 32. LP ( 3)Br 2 1.99819 -0.68902 37(v) 37. RY*( 1) H 1 0.00330 1.03078 38. RY*( 2) H 1 0.00258 2.64159 39. RY*( 3) H 1 0.00032 2.24541 40. RY*( 4) H 1 0.00032 2.24541 41. RY*( 1)Br 2 0.00194 0.72702 42. RY*( 2)Br 2 0.00021 0.70303 43. RY*( 3)Br 2 0.00021 0.70303 44. RY*( 4)Br 2 0.00002 1.11683 45. RY*( 5)Br 2 0.00000 0.69548 46. RY*( 6)Br 2 0.00000 0.69548 47. RY*( 7)Br 2 0.00000 0.61522 48. RY*( 8)Br 2 0.00000 0.69043 49. RY*( 9)Br 2 0.00000 2.39037 50. RY*( 10)Br 2 0.00000 56.03564 51. RY*( 11)Br 2 0.00000 0.69041 52. RY*( 12)Br 2 0.00000 24.41001 65. BD*( 1) H 1 -Br 2 0.41427 0.18452 41(g),53(r),37(g),38(g) ------------------------------- Total Lewis 35.99564 ( 98.8380%) Valence non-Lewis 0.41427 ( 1.1375%) Rydberg non-Lewis 0.00891 ( 0.0245%) ------------------------------- Total unit 1 36.41882 (100.0000%) Charge unit 1 -0.41882 Molecular unit 2 (Br) 16. CR ( 1)Br 3 2.00000 -476.56135 65(r),37(r) 17. CR ( 2)Br 3 1.99997 -27.09522 37(r),38(r),65(r),44(r) 18. CR ( 3)Br 3 1.99997 -48.68741 65(r),37(r),38(r) 19. CR ( 4)Br 3 2.00000 -55.84384 20. CR ( 5)Br 3 2.00000 -6.58496 21. CR ( 6)Br 3 2.00000 -55.84384 22. CR ( 7)Br 3 2.00000 -6.58496 23. CR ( 8)Br 3 1.99999 -55.84544 38(r) 24. CR ( 9)Br 3 1.99992 -6.58934 65(r),37(r) 25. CR ( 10)Br 3 2.00000 -2.40309 26. CR ( 11)Br 3 2.00000 -2.40770 27. CR ( 12)Br 3 2.00000 -2.40770 28. CR ( 13)Br 3 2.00000 -2.40309 29. CR ( 14)Br 3 1.99988 -2.40918 65(r) 33. LP ( 1)Br 3 1.99963 -0.08221 40(r),43(r) 34. LP ( 2)Br 3 1.99963 -0.08221 39(r),42(r) 35. LP ( 3)Br 3 1.99819 -0.68911 65(r),37(r) 36. LP ( 4)Br 3 1.58172 -0.14087 65(r),53(g),38(r),41(r) 37(r) 53. RY*( 1)Br 3 0.00183 0.72780 54. RY*( 2)Br 3 0.00021 0.70303 55. RY*( 3)Br 3 0.00021 0.70303 56. RY*( 4)Br 3 0.00002 1.11668 57. RY*( 5)Br 3 0.00000 0.69548 58. RY*( 6)Br 3 0.00000 0.60366 59. RY*( 7)Br 3 0.00000 2.40219 60. RY*( 8)Br 3 0.00000 0.69043 61. RY*( 9)Br 3 0.00000 56.03574 62. RY*( 10)Br 3 0.00000 24.40998 63. RY*( 11)Br 3 0.00000 0.69041 64. RY*( 12)Br 3 0.00000 0.69548 ------------------------------- Total Lewis 35.57891 ( 99.9936%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00227 ( 0.0064%) ------------------------------- Total unit 2 35.58117 (100.0000%) Charge unit 2 -0.58117 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.8549 -3.8549 0.0190 0.0190 0.0208 197.3375 Low frequencies --- 682.8576 682.8576 999.7517 Diagonal vibrational polarizability: 0.6156024 0.6156024 140.7605417 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 SGG PIU PIU Frequencies -- 197.3375 682.8576 682.8576 Red. masses -- 78.9183 1.0142 1.0142 Frc consts -- 1.8107 0.2786 0.2786 IR Inten -- 0.0000 10.6666 10.6666 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.75 -0.66 0.00 0.66 0.75 0.00 2 35 0.00 0.00 0.71 0.00 0.00 0.00 0.00 0.00 0.00 3 35 0.00 0.00 -0.71 0.00 0.00 0.00 0.00 0.00 0.00 4 SGU Frequencies -- 999.7517 Red. masses -- 1.0142 Frc consts -- 0.5972 IR Inten -- 5227.9586 Atom AN X Y Z 1 1 0.00 0.00 1.00 2 35 0.00 0.00 -0.01 3 35 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 35 and mass 78.91834 Atom 3 has atomic number 35 and mass 78.91834 Molecular mass: 158.84450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.000001684.287321684.28732 X 0.00000 0.70711 0.70711 Y 0.00000 0.70711 -0.70711 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperature (Kelvin) 0.05142 Rotational constant (GHZ): 1.071516 Zero-point vibrational energy 15329.0 (Joules/Mol) 3.66371 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 283.92 982.48 982.48 1438.42 (Kelvin) Zero-point correction= 0.005838 (Hartree/Particle) Thermal correction to Energy= 0.009040 Thermal correction to Enthalpy= 0.009984 Thermal correction to Gibbs Free Energy= -0.019394 Sum of electronic and zero-point Energies= -5144.111115 Sum of electronic and thermal Energies= -5144.107913 Sum of electronic and thermal Enthalpies= -5144.106969 Sum of electronic and thermal Free Energies= -5144.136348 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.673 8.914 61.832 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.097 Rotational 0.592 1.987 17.829 Vibrational 4.192 3.946 2.906 Vibration 1 0.637 1.844 2.158 Q Log10(Q) Ln(Q) Total Bot 0.833036D+09 8.920664 20.540587 Total V=0 0.403813D+12 11.606181 26.724218 Vib (Bot) 0.365188D-02 -2.437484 -5.612514 Vib (Bot) 1 0.101145D+01 0.004945 0.011385 Vib (V=0) 0.177024D+01 0.248033 0.571118 Vib (V=0) 1 0.162829D+01 0.211731 0.487529 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.786889D+08 7.895913 18.181013 Rotational 0.289890D+04 3.462234 7.972088 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000000000 0.000000000 2 35 -0.000114220 0.000000000 0.000000000 3 35 0.000114220 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114220 RMS 0.000053844 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000114220 RMS 0.000080766 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 A1 A2 R1 0.06762 R2 0.04868 0.06762 A1 0.00000 0.00000 0.04733 A2 0.00000 0.00000 0.00000 0.04733 ITU= 0 Eigenvalues --- 0.01894 0.04733 0.04733 0.11630 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00069445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.71D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26666 0.00011 0.00000 0.00098 0.00098 3.26764 R2 3.26666 0.00011 0.00000 0.00098 0.00098 3.26764 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.000982 0.001800 YES RMS Displacement 0.000694 0.001200 YES Predicted change in Energy=-1.121750D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7286 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.7286 -DE/DX = 0.0001 ! ! A1 L(2,1,3,-2,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-3,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-040|Freq|RB3LYP|6-31G(d,p)|Br2H1(1-)|CD 1017|02-May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB 3LYP/6-31G(d,p) Freq||cd1017_y2_HBr2_optfr||-1,1|H,-1.41304346,0.34161 49,0.|Br,-3.1416862648,0.3416149,0.|Br,0.3155993448,0.3416149,0.||Vers ion=EM64W-G09RevD.01|State=1-SGG|HF=-5144.1169535|RMSD=0.000e+000|RMSF =5.384e-005|ZeroPoint=0.0058385|Thermal=0.0090402|Dipole=0.,0.,0.|Dipo leDeriv=2.3110546,0.,0.,0.,0.0983316,0.,0.,0.,0.0983316,-1.6555273,0., 0.,0.,-0.5491658,0.,0.,0.,-0.5491658,-1.6555273,0.,0.,0.,-0.5491658,0. ,0.,0.,-0.5491658|Polar=69.2260196,0.,26.5591261,0.,0.,26.5591261|PG=D *H [O(H1),C*(Br1.Br1)]|NImag=0||0.03787884,0.,0.01767147,0.,0.,0.01767 147,-0.01893942,0.,0.,0.06762088,0.,-0.00883573,0.,0.,0.00439568,0.,0. ,-0.00883573,0.,0.,0.00439568,-0.01893942,0.,0.,-0.04868146,0.,0.,0.06 762088,0.,-0.00883573,0.,0.,0.00444006,0.,0.,0.00439568,0.,0.,-0.00883 573,0.,0.,0.00444006,0.,0.,0.00439568||0.,0.,0.,0.00011422,0.,0.,-0.00 011422,0.,0.|||@ ASKING DUMB QUESTIONS IS EASIER THAN CORECTING DUMB MISTAKES. Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 02 18:53:05 2019.