Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10047099/Gau-9979.inp" -scrdir="/home/scan-user-1/run/10047099/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 9980. 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. 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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: ES64L-G09RevD.01 24-Apr-2013 10-May-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1673399.cx1/rwf ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=grid=ul trafine ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=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=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(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=-5,75=-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=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1,40=1/1,7; 99/9=1/99; ----------------- JR_BBr3_OptFreq_1 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B -0.53738 -0.09346 0. Br -1.54738 1.65591 0. Br 1.48262 -0.09346 0. Br -1.54738 -1.84283 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.02 estimate D2E/DX2 ! ! R2 R(1,3) 2.02 estimate D2E/DX2 ! ! R3 R(1,4) 2.02 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 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 5 0 -0.537383 -0.093458 0.000000 2 35 0 -1.547383 1.655913 0.000000 3 35 0 1.482617 -0.093458 0.000000 4 35 0 -1.547383 -1.842829 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 2.020000 0.000000 3 Br 2.020000 3.498743 0.000000 4 Br 2.020000 3.498743 3.498743 0.000000 Stoichiometry BBr3 Framework group D3H[O(B),3C2(Br)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 35 0 0.000000 2.020000 0.000000 3 35 0 1.749371 -1.010000 0.000000 4 35 0 -1.749371 -1.010000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0462736 1.0462736 0.5231368 Standard basis: 6-31G(d,p) (6D, 7F) There are 46 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 31 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 31 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 105 basis functions, 277 primitive gaussians, 105 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 693.3694325730 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 105 RedAO= T EigKep= 7.39D-04 NBF= 46 11 31 17 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 46 11 31 17 ExpMin= 1.27D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (A2') (A2") (E") (E") (E') (E') (E') (E') (A1') (A1') (E') (E') (A1') (A2') (E") (E") (A2") (E') (E') (E') (E') (A1') (E') (E') (A2") (A2') (E") (E") (E') (E') (A1") (A1') (E") (E") (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A1') (E') (E') (E') (E') (E") (E") (A1') (A2") (E") (E") (E') (E') (A2') (A1") (A1') (A2") (E') (E') (E") (E") (E') (E') (A2') (A1') (A2") (A1') (E') (E') (E') (E') (E") (E") (A1') (E') (E') (E') (E') (A1') (A1') (A1') (E') (E') (A1') (E') (E') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=19635524. 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) = -7740.06228584 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0062 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (A2") (E") (E") (A2') (E') (E') (E') (E') (A1') (A1') (E') (E') (A1') (E") (E") (A2") (A2') (E') (E') (E') (E') (A1') (A2") (E") (E") (E') (E') (A2') (A1") (E") (E") (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A1') (E') (E') (E') (E') (A2") (E") (E") (A1') (A1') (E") (E") (E') (E') (A2') (A1") (A2") (E') (E') (E") (E") (E') (E') (A2') (A1') (A2") (A1') (E') (E') (E') (E') (E") (E") (A1') (E') (E') (E') (E') (A1') (A1') (A1') (E') (E') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -482.93485-482.93485-482.93477 -61.89750 -61.89750 Alpha occ. eigenvalues -- -61.89676 -56.41731 -56.41731 -56.41698 -56.41462 Alpha occ. eigenvalues -- -56.41462 -56.41462 -56.41419 -56.41396 -56.41396 Alpha occ. eigenvalues -- -8.60851 -8.60851 -8.60828 -6.93130 -6.56007 Alpha occ. eigenvalues -- -6.56007 -6.56005 -6.55166 -6.55166 -6.55166 Alpha occ. eigenvalues -- -6.54947 -6.54946 -6.54946 -2.67626 -2.67626 Alpha occ. eigenvalues -- -2.67625 -2.67427 -2.67426 -2.67426 -2.67253 Alpha occ. eigenvalues -- -2.67253 -2.67252 -2.66581 -2.66581 -2.66581 Alpha occ. eigenvalues -- -2.66571 -2.66571 -2.66571 -0.81235 -0.78012 Alpha occ. eigenvalues -- -0.78012 -0.50326 -0.40873 -0.40873 -0.35887 Alpha occ. eigenvalues -- -0.31764 -0.31764 -0.31370 -0.31370 -0.29396 Alpha virt. eigenvalues -- -0.09137 -0.04373 0.04444 0.04444 0.19989 Alpha virt. eigenvalues -- 0.25581 0.25581 0.34112 0.34112 0.39570 Alpha virt. eigenvalues -- 0.40160 0.40160 0.40887 0.42611 0.44005 Alpha virt. eigenvalues -- 0.44005 0.44034 0.44034 0.44055 0.46078 Alpha virt. eigenvalues -- 0.46217 0.46831 0.46831 0.51963 0.51963 Alpha virt. eigenvalues -- 0.55583 0.55583 0.64891 0.67505 0.70534 Alpha virt. eigenvalues -- 0.76300 0.81489 0.81489 0.93727 0.93727 Alpha virt. eigenvalues -- 1.34101 1.34101 1.51912 1.55845 1.55845 Alpha virt. eigenvalues -- 1.62245 1.62245 1.63765 3.29377 8.57439 Alpha virt. eigenvalues -- 8.60903 8.60903 72.45924 73.37718 73.37718 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.604622 0.349104 0.349104 0.349104 2 Br 0.349104 34.858214 -0.045647 -0.045647 3 Br 0.349104 -0.045647 34.858214 -0.045647 4 Br 0.349104 -0.045647 -0.045647 34.858214 Mulliken charges: 1 1 B 0.348068 2 Br -0.116023 3 Br -0.116023 4 Br -0.116023 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.348068 2 Br -0.116023 3 Br -0.116023 4 Br -0.116023 Electronic spatial extent (au): = 1662.2117 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.1226 YY= -59.1226 ZZ= -59.5919 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1564 YY= 0.1564 ZZ= -0.3128 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 7.6355 ZZZ= 0.0000 XYY= 0.0000 XXY= -7.6355 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -688.0387 YYYY= -688.0387 ZZZZ= -67.4588 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -229.3462 XXZZ= -132.7760 YYZZ= -132.7760 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.933694325730D+02 E-N=-1.984347144937D+04 KE= 7.692356131264D+03 Symmetry A1 KE= 4.047051718591D+03 Symmetry A2 KE= 4.199828741021D+02 Symmetry B1 KE= 2.514897055836D+03 Symmetry B2 KE= 7.104244827345D+02 ******************************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: JR_BBr3_OptFreq_1 Storage needed: 33759 in NPA, 44461 in NBO ( 917503888 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99986 -6.90105 2 B 1 S Val( 2S) 0.94576 -0.33534 3 B 1 S Ryd( 3S) 0.00293 0.53997 4 B 1 S Ryd( 4S) 0.00001 3.27867 5 B 1 px Val( 2p) 0.69675 -0.17105 6 B 1 px Ryd( 3p) 0.01691 0.45497 7 B 1 py Val( 2p) 0.69675 -0.17105 8 B 1 py Ryd( 3p) 0.01691 0.45497 9 B 1 pz Val( 2p) 0.47446 -0.14541 10 B 1 pz Ryd( 3p) 0.00171 0.41086 11 B 1 dxy Ryd( 3d) 0.00318 1.48682 12 B 1 dxz Ryd( 3d) 0.00138 1.27050 13 B 1 dyz Ryd( 3d) 0.00138 1.27050 14 B 1 dx2y2 Ryd( 3d) 0.00318 1.48682 15 B 1 dz2 Ryd( 3d) 0.00120 1.46723 16 Br 2 S Cor( 1S) 2.00000 -476.77910 17 Br 2 S Cor( 2S) 1.99995 -64.00159 18 Br 2 S Cor( 3S) 1.99966 -12.14979 19 Br 2 S Val( 4S) 1.85730 -1.16387 20 Br 2 S Ryd( 5S) 0.00134 0.40493 21 Br 2 S Ryd( 6S) 0.00010 1.73423 22 Br 2 S Ryd( 8S) 0.00000 52.33457 23 Br 2 S Ryd( 7S) 0.00000 28.13071 24 Br 2 px Cor( 2p) 2.00000 -56.40770 25 Br 2 px Cor( 3p) 1.99998 -6.54821 26 Br 2 px Val( 4p) 1.94116 -0.31138 27 Br 2 px Ryd( 5p) 0.00054 0.53977 28 Br 2 py Cor( 2p) 1.99999 -56.41043 29 Br 2 py Cor( 3p) 1.99972 -6.55616 30 Br 2 py Val( 4p) 1.40016 -0.29918 31 Br 2 py Ryd( 5p) 0.00161 0.88231 32 Br 2 pz Cor( 2p) 2.00000 -56.40830 33 Br 2 pz Cor( 3p) 1.99997 -6.55042 34 Br 2 pz Val( 4p) 1.83816 -0.31310 35 Br 2 pz Ryd( 5p) 0.00046 0.50780 36 Br 2 dxy Cor( 3d) 1.99994 -2.67243 37 Br 2 dxy Ryd( 4d) 0.00088 0.76689 38 Br 2 dxz Cor( 3d) 2.00000 -2.66581 39 Br 2 dxz Ryd( 4d) 0.00006 0.45308 40 Br 2 dyz Cor( 3d) 1.99994 -2.67418 41 Br 2 dyz Ryd( 4d) 0.00177 0.52605 42 Br 2 dx2y2 Cor( 3d) 1.99990 -2.67249 43 Br 2 dx2y2 Ryd( 4d) 0.00264 1.04991 44 Br 2 dz2 Cor( 3d) 1.99997 -2.66920 45 Br 2 dz2 Ryd( 4d) 0.00068 0.70521 46 Br 3 S Cor( 1S) 2.00000 -476.77910 47 Br 3 S Cor( 2S) 1.99995 -64.00159 48 Br 3 S Cor( 3S) 1.99966 -12.14979 49 Br 3 S Val( 4S) 1.85730 -1.16387 50 Br 3 S Ryd( 5S) 0.00134 0.40493 51 Br 3 S Ryd( 6S) 0.00010 1.73423 52 Br 3 S Ryd( 8S) 0.00000 52.33458 53 Br 3 S Ryd( 7S) 0.00000 28.13071 54 Br 3 px Cor( 2p) 1.99999 -56.40974 55 Br 3 px Cor( 3p) 1.99978 -6.55417 56 Br 3 px Val( 4p) 1.53541 -0.30223 57 Br 3 px Ryd( 5p) 0.00135 0.79667 58 Br 3 py Cor( 2p) 2.00000 -56.40838 59 Br 3 py Cor( 3p) 1.99992 -6.55020 60 Br 3 py Val( 4p) 1.80591 -0.30833 61 Br 3 py Ryd( 5p) 0.00081 0.62541 62 Br 3 pz Cor( 2p) 2.00000 -56.40830 63 Br 3 pz Cor( 3p) 1.99997 -6.55042 64 Br 3 pz Val( 4p) 1.83816 -0.31310 65 Br 3 pz Ryd( 5p) 0.00046 0.50780 66 Br 3 dxy Cor( 3d) 1.99991 -2.67248 67 Br 3 dxy Ryd( 4d) 0.00220 0.97915 68 Br 3 dxz Cor( 3d) 1.99995 -2.67208 69 Br 3 dxz Ryd( 4d) 0.00134 0.50781 70 Br 3 dyz Cor( 3d) 1.99998 -2.66790 71 Br 3 dyz Ryd( 4d) 0.00049 0.47133 72 Br 3 dx2y2 Cor( 3d) 1.99993 -2.67244 73 Br 3 dx2y2 Ryd( 4d) 0.00132 0.83764 74 Br 3 dz2 Cor( 3d) 1.99997 -2.66920 75 Br 3 dz2 Ryd( 4d) 0.00068 0.70521 76 Br 4 S Cor( 1S) 2.00000 -476.77910 77 Br 4 S Cor( 2S) 1.99995 -64.00159 78 Br 4 S Cor( 3S) 1.99966 -12.14979 79 Br 4 S Val( 4S) 1.85730 -1.16387 80 Br 4 S Ryd( 5S) 0.00134 0.40493 81 Br 4 S Ryd( 6S) 0.00010 1.73423 82 Br 4 S Ryd( 8S) 0.00000 52.33458 83 Br 4 S Ryd( 7S) 0.00000 28.13071 84 Br 4 px Cor( 2p) 1.99999 -56.40974 85 Br 4 px Cor( 3p) 1.99978 -6.55417 86 Br 4 px Val( 4p) 1.53541 -0.30223 87 Br 4 px Ryd( 5p) 0.00135 0.79667 88 Br 4 py Cor( 2p) 2.00000 -56.40838 89 Br 4 py Cor( 3p) 1.99992 -6.55020 90 Br 4 py Val( 4p) 1.80591 -0.30833 91 Br 4 py Ryd( 5p) 0.00081 0.62541 92 Br 4 pz Cor( 2p) 2.00000 -56.40830 93 Br 4 pz Cor( 3p) 1.99997 -6.55042 94 Br 4 pz Val( 4p) 1.83816 -0.31310 95 Br 4 pz Ryd( 5p) 0.00046 0.50780 96 Br 4 dxy Cor( 3d) 1.99991 -2.67248 97 Br 4 dxy Ryd( 4d) 0.00220 0.97915 98 Br 4 dxz Cor( 3d) 1.99995 -2.67208 99 Br 4 dxz Ryd( 4d) 0.00134 0.50781 100 Br 4 dyz Cor( 3d) 1.99998 -2.66790 101 Br 4 dyz Ryd( 4d) 0.00049 0.47133 102 Br 4 dx2y2 Cor( 3d) 1.99993 -2.67244 103 Br 4 dx2y2 Ryd( 4d) 0.00132 0.83764 104 Br 4 dz2 Cor( 3d) 1.99997 -2.66920 105 Br 4 dz2 Ryd( 4d) 0.00068 0.70521 WARNING: Population inversion found on atom Br 2 Population inversion found on atom Br 3 Population inversion found on atom Br 4 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.13763 1.99986 2.81371 0.04879 4.86237 Br 2 -0.04588 27.99902 7.03677 0.01009 35.04588 Br 3 -0.04588 27.99902 7.03677 0.01009 35.04588 Br 4 -0.04588 27.99902 7.03677 0.01009 35.04588 ======================================================================= * Total * 0.00000 85.99692 23.92403 0.07905 110.00000 Natural Population -------------------------------------------------------- Core 85.99692 ( 99.9964% of 86) Valence 23.92403 ( 99.6835% of 24) Natural Minimal Basis 109.92095 ( 99.9281% of 110) Natural Rydberg Basis 0.07905 ( 0.0719% of 110) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.95)2p( 1.87)3p( 0.04)3d( 0.01) Br 2 [core]4S( 1.86)4p( 5.18)4d( 0.01) Br 3 [core]4S( 1.86)4p( 5.18)4d( 0.01) Br 4 [core]4S( 1.86)4p( 5.18)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) 1.90 109.42420 0.57580 43 4 0 8 2 1 0.21 2(2) 1.90 109.42420 0.57580 43 4 0 8 2 1 0.21 3(1) 1.80 109.26468 0.73532 43 3 0 9 0 1 0.21 4(2) 1.80 109.26468 0.73532 43 3 0 9 0 1 0.21 5(1) 1.70 109.26468 0.73532 43 3 0 9 0 1 0.21 6(2) 1.70 109.26468 0.73532 43 3 0 9 0 1 0.21 7(1) 1.60 109.26468 0.73532 43 3 0 9 0 1 0.21 8(2) 1.60 109.26468 0.73532 43 3 0 9 0 1 0.21 9(1) 1.50 109.26468 0.73532 43 3 0 9 0 1 0.21 10(2) 1.50 109.26468 0.73532 43 3 0 9 0 1 0.21 11(1) 1.90 109.42420 0.57580 43 4 0 8 2 1 0.21 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 85.99690 ( 99.996% of 86) Valence Lewis 23.42730 ( 97.614% of 24) ================== ============================ Total Lewis 109.42420 ( 99.477% of 110) ----------------------------------------------------- Valence non-Lewis 0.52158 ( 0.474% of 110) Rydberg non-Lewis 0.05422 ( 0.049% of 110) ================== ============================ Total non-Lewis 0.57580 ( 0.523% of 110) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99954) BD ( 1) B 1 -Br 2 ( 9.47%) 0.3077* B 1 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9961 -0.0587 0.0000 0.0000 0.0664 0.0000 0.0000 ( 90.53%) 0.9515*Br 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0310 0.0000 0.0000 0.0000 0.0000 2. (1.98897) BD ( 2) B 1 -Br 2 ( 37.05%) 0.6087* B 1 s( 33.29%)p 2.00( 66.48%)d 0.01( 0.22%) 0.0000 -0.5770 -0.0023 0.0000 0.0000 0.0000 -0.8143 -0.0418 0.0000 0.0000 0.0000 0.0000 0.0000 0.0427 0.0203 ( 62.95%) 0.7934*Br 2 s( 18.05%)p 4.53( 81.71%)d 0.01( 0.24%) 0.0000 0.0000 0.0000 -0.4239 0.0286 -0.0025 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9034 0.0323 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0432 0.0000 0.0226 3. (1.98897) BD ( 1) B 1 -Br 3 ( 37.05%) 0.6087* B 1 s( 33.29%)p 2.00( 66.48%)d 0.01( 0.22%) 0.0000 0.5770 0.0023 0.0000 0.7052 0.0362 -0.4072 -0.0209 0.0000 0.0000 -0.0370 0.0000 0.0000 0.0214 -0.0203 ( 62.95%) 0.7934*Br 3 s( 18.05%)p 4.53( 81.71%)d 0.01( 0.24%) 0.0000 0.0000 0.0000 0.4239 -0.0286 0.0025 -0.0002 0.0000 0.0000 0.0000 -0.7823 -0.0280 0.0000 0.0000 0.4517 0.0162 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0374 0.0000 0.0000 0.0000 0.0000 0.0000 0.0216 0.0000 -0.0226 4. (1.98897) BD ( 1) B 1 -Br 4 ( 37.05%) 0.6087* B 1 s( 33.29%)p 2.00( 66.48%)d 0.01( 0.22%) 0.0000 0.5770 0.0023 0.0000 -0.7052 -0.0362 -0.4072 -0.0209 0.0000 0.0000 0.0370 0.0000 0.0000 0.0214 -0.0203 ( 62.95%) 0.7934*Br 4 s( 18.05%)p 4.53( 81.71%)d 0.01( 0.24%) 0.0000 0.0000 0.0000 0.4239 -0.0286 0.0025 -0.0002 0.0000 0.0000 0.0000 0.7823 0.0280 0.0000 0.0000 0.4517 0.0162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0374 0.0000 0.0000 0.0000 0.0000 0.0000 0.0216 0.0000 -0.0226 5. (1.99986) CR ( 1) B 1 s(100.00%) 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 6. (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 7. (1.99995) 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 8. (1.99966) CR ( 3)Br 2 s(100.00%)p 0.00( 0.00%) 0.0000 0.0000 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (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 10. (1.99998) 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 0.0001 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 11. (1.99999) 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 12. (1.99972) CR ( 7)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0004 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 0.0000 0.0000 0.0000 0.0000 13. (2.00000) CR ( 8)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99997) CR ( 9)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99994) 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 -0.0004 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 16. (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 17. (1.99994) 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 18. (1.99990) CR (13)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 1.0000 0.0000 0.0000 0.0000 19. (1.99997) 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 20. (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 21. (1.99995) 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 22. (1.99966) CR ( 3)Br 3 s(100.00%)p 0.00( 0.00%) 0.0000 0.0000 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 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 23. (1.99999) 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 24. (1.99978) CR ( 5)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (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 26. (1.99991) CR ( 7)Br 3 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 0.0001 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 27. (2.00000) CR ( 8)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 28. (1.99997) CR ( 9)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 29. (1.99991) CR (10)Br 3 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 -0.0001 0.0000 0.0000 0.0000 -0.0002 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 30. (1.99995) 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 31. (1.99998) 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 32. (1.99993) 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 -0.0002 0.0000 0.0000 0.0000 -0.0003 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 33. (1.99997) 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 34. (2.00000) CR ( 1)Br 4 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 35. (1.99995) CR ( 2)Br 4 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 36. (1.99966) CR ( 3)Br 4 s(100.00%)p 0.00( 0.00%) 0.0000 0.0000 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 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 37. (1.99999) CR ( 4)Br 4 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 38. (1.99978) CR ( 5)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (2.00000) CR ( 6)Br 4 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 40. (1.99991) CR ( 7)Br 4 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 -0.0001 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 41. (2.00000) CR ( 8)Br 4 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 42. (1.99997) CR ( 9)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. (1.99991) CR (10)Br 4 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 -0.0001 0.0000 0.0000 0.0000 0.0002 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 44. (1.99995) CR (11)Br 4 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 45. (1.99998) CR (12)Br 4 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 46. (1.99993) CR (13)Br 4 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 0.0002 0.0000 0.0000 0.0000 -0.0003 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 47. (1.99997) CR (14)Br 4 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 48. (1.98502) LP ( 1)Br 2 s( 82.00%)p 0.22( 18.00%)d 0.00( 0.00%) 0.0000 -0.0001 -0.0005 0.9055 0.0078 -0.0010 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.4242 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0039 0.0001 0.0035 49. (1.94191) LP ( 2)Br 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9998 -0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 -0.0170 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. (1.98502) LP ( 1)Br 3 s( 82.00%)p 0.22( 18.00%)d 0.00( 0.00%) 0.0000 -0.0001 -0.0005 0.9055 0.0078 -0.0010 0.0001 0.0000 0.0000 0.0004 0.3673 0.0046 0.0000 -0.0002 -0.2121 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0001 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0020 0.0001 0.0035 51. (1.94191) LP ( 2)Br 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.4999 -0.0050 0.0000 -0.0001 0.8659 -0.0086 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0085 0.0000 0.0000 0.0000 0.0000 0.0004 -0.0148 0.0000 0.0000 52. (1.84002) LP ( 3)Br 3 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0105 0.0000 0.0000 0.0000 -0.0260 0.0000 0.0150 0.0000 0.0000 0.0000 0.0000 53. (1.98502) LP ( 1)Br 4 s( 82.00%)p 0.22( 18.00%)d 0.00( 0.00%) 0.0000 -0.0001 -0.0005 0.9055 0.0078 -0.0010 0.0001 0.0000 0.0000 -0.0004 -0.3673 -0.0046 0.0000 -0.0002 -0.2121 -0.0026 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0020 0.0001 0.0035 54. (1.94191) LP ( 2)Br 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.4999 0.0050 0.0000 -0.0001 0.8659 -0.0086 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0085 0.0000 0.0000 0.0000 0.0000 0.0004 -0.0148 0.0000 0.0000 55. (1.84002) LP ( 3)Br 4 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0105 0.0000 0.0000 0.0000 0.0260 0.0000 0.0150 0.0000 0.0000 0.0000 0.0000 56. (0.01827) RY*( 1) B 1 s( 0.00%)p 1.00( 94.06%)d 0.06( 5.94%) 0.0000 0.0000 0.0000 0.0000 -0.0625 0.9678 0.0000 0.0000 0.0000 0.0000 -0.2437 0.0000 0.0000 0.0000 0.0000 57. (0.01827) RY*( 2) B 1 s( 0.00%)p 1.00( 94.06%)d 0.06( 5.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0625 0.9678 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2437 0.0000 58. (0.00347) RY*( 3) B 1 s( 0.00%)p 1.00( 0.44%)d99.99( 99.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0663 0.0040 0.0000 0.0000 0.9978 0.0000 0.0000 59. (0.00294) RY*( 4) B 1 s( 99.87%)p 0.00( 0.00%)d 0.00( 0.13%) 0.0000 -0.0026 0.9993 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0365 60. (0.00151) RY*( 5) B 1 s( 0.00%)p 1.00( 6.21%)d15.10( 93.79%) 0.0000 0.0000 0.0000 0.0000 0.0382 0.2463 0.0000 0.0000 0.0000 0.0000 0.9684 0.0000 0.0000 0.0000 0.0000 61. (0.00151) RY*( 6) B 1 s( 0.00%)p 1.00( 6.21%)d15.10( 93.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0382 0.2463 0.0000 0.0000 0.0000 0.0000 0.0000 0.9684 0.0000 62. (0.00138) RY*( 7) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 63. (0.00006) RY*( 8) B 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 64. (0.00002) RY*( 9) B 1 s( 19.69%)p 0.00( 0.00%)d 4.08( 80.31%) 65. (0.00000) RY*(10) B 1 s( 80.57%)p 0.00( 0.00%)d 0.24( 19.43%) 66. (0.00089) RY*( 1)Br 2 s( 44.74%)p 1.06( 47.63%)d 0.17( 7.64%) 0.0000 0.0000 0.0000 0.0076 0.6262 0.2337 -0.0221 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0357 0.6892 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1962 0.0000 0.1946 67. (0.00059) RY*( 2)Br 2 s( 0.00%)p 1.00( 53.58%)d 0.87( 46.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0043 0.7320 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6813 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. (0.00038) RY*( 3)Br 2 s( 0.00%)p 1.00( 69.74%)d 0.43( 30.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0096 0.8350 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5501 0.0000 0.0000 0.0000 0.0000 69. (0.00022) RY*( 4)Br 2 s( 12.86%)p 0.49( 6.37%)d 6.28( 80.77%) 0.0000 0.0000 0.0000 -0.0169 -0.0227 0.3479 0.0815 -0.0117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0506 -0.2472 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8461 0.0000 -0.3031 70. (0.00008) RY*( 5)Br 2 s( 0.00%)p 1.00( 46.45%)d 1.15( 53.55%) 71. (0.00006) RY*( 6)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 72. (0.00003) RY*( 7)Br 2 s( 17.35%)p 1.95( 33.91%)d 2.81( 48.74%) 73. (0.00000) RY*( 8)Br 2 s( 99.96%)p 0.00( 0.00%)d 0.00( 0.04%) 74. (0.00001) RY*( 9)Br 2 s( 38.79%)p 0.27( 10.65%)d 1.30( 50.55%) 75. (0.00000) RY*(10)Br 2 s( 0.00%)p 1.00( 30.36%)d 2.29( 69.64%) 76. (0.00001) RY*(11)Br 2 s( 87.92%)p 0.02( 1.64%)d 0.12( 10.44%) 77. (0.00000) RY*(12)Br 2 s( 98.33%)p 0.00( 0.10%)d 0.02( 1.57%) 78. (0.00089) RY*( 1)Br 3 s( 44.74%)p 1.06( 47.63%)d 0.17( 7.64%) 0.0000 0.0000 0.0000 0.0076 0.6262 0.2337 -0.0221 0.0021 0.0000 0.0000 -0.0309 0.5969 0.0000 0.0000 0.0179 -0.3446 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1699 0.0000 0.0000 0.0000 0.0000 0.0000 0.0981 0.0000 0.1946 79. (0.00059) RY*( 2)Br 3 s( 0.00%)p 1.00( 53.58%)d 0.87( 46.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0022 0.3660 0.0000 0.0000 -0.0038 0.6339 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3406 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5900 0.0000 0.0000 80. (0.00037) RY*( 3)Br 3 s( 0.00%)p 1.00( 69.73%)d 0.43( 30.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0078 0.8350 0.0000 0.0000 0.0000 -0.4765 0.0000 0.2751 0.0000 0.0000 0.0000 0.0000 81. (0.00022) RY*( 4)Br 3 s( 12.86%)p 0.49( 6.37%)d 6.28( 80.77%) 0.0000 0.0000 0.0000 -0.0169 -0.0227 0.3479 0.0815 -0.0117 0.0000 0.0000 0.0439 -0.2140 0.0000 0.0000 -0.0253 0.1236 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7327 0.0000 0.0000 0.0000 0.0000 0.0000 0.4231 0.0000 -0.3031 82. (0.00008) RY*( 5)Br 3 s( 0.00%)p 1.00( 46.45%)d 1.15( 53.55%) 83. (0.00006) RY*( 6)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 84. (0.00003) RY*( 7)Br 3 s( 17.35%)p 1.95( 33.91%)d 2.81( 48.74%) 85. (0.00000) RY*( 8)Br 3 s( 98.32%)p 0.00( 0.10%)d 0.02( 1.58%) 86. (0.00000) RY*( 9)Br 3 s( 0.00%)p 1.00( 30.36%)d 2.29( 69.64%) 87. (0.00000) RY*(10)Br 3 s( 99.96%)p 0.00( 0.00%)d 0.00( 0.04%) 88. (0.00001) RY*(11)Br 3 s( 85.32%)p 0.01( 0.72%)d 0.16( 13.96%) 89. (0.00001) RY*(12)Br 3 s( 41.40%)p 0.28( 11.57%)d 1.14( 47.03%) 90. (0.00089) RY*( 1)Br 4 s( 44.74%)p 1.06( 47.63%)d 0.17( 7.64%) 0.0000 0.0000 0.0000 0.0076 0.6262 0.2337 -0.0221 0.0021 0.0000 0.0000 0.0309 -0.5969 0.0000 0.0000 0.0179 -0.3446 0.0000 0.0000 0.0000 0.0000 0.0000 0.1699 0.0000 0.0000 0.0000 0.0000 0.0000 0.0981 0.0000 0.1946 91. (0.00059) RY*( 2)Br 4 s( 0.00%)p 1.00( 53.58%)d 0.87( 46.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0022 -0.3660 0.0000 0.0000 -0.0038 0.6339 0.0000 0.0000 0.0000 0.0000 0.0000 0.3406 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5900 0.0000 0.0000 92. (0.00037) RY*( 3)Br 4 s( 0.00%)p 1.00( 69.73%)d 0.43( 30.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0078 0.8350 0.0000 0.0000 0.0000 0.4765 0.0000 0.2751 0.0000 0.0000 0.0000 0.0000 93. (0.00022) RY*( 4)Br 4 s( 12.86%)p 0.49( 6.37%)d 6.28( 80.77%) 0.0000 0.0000 0.0000 -0.0169 -0.0227 0.3479 0.0815 -0.0117 0.0000 0.0000 -0.0439 0.2140 0.0000 0.0000 -0.0253 0.1236 0.0000 0.0000 0.0000 0.0000 0.0000 0.7327 0.0000 0.0000 0.0000 0.0000 0.0000 0.4231 0.0000 -0.3031 94. (0.00008) RY*( 5)Br 4 s( 0.00%)p 1.00( 46.45%)d 1.15( 53.55%) 95. (0.00006) RY*( 6)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 96. (0.00003) RY*( 7)Br 4 s( 17.35%)p 1.95( 33.91%)d 2.81( 48.74%) 97. (0.00000) RY*( 8)Br 4 s( 98.32%)p 0.00( 0.10%)d 0.02( 1.58%) 98. (0.00000) RY*( 9)Br 4 s( 0.00%)p 1.00( 30.36%)d 2.29( 69.64%) 99. (0.00000) RY*(10)Br 4 s( 99.96%)p 0.00( 0.00%)d 0.00( 0.04%) 100. (0.00001) RY*(11)Br 4 s( 85.32%)p 0.01( 0.72%)d 0.16( 13.96%) 101. (0.00001) RY*(12)Br 4 s( 41.40%)p 0.28( 11.57%)d 1.14( 47.03%) 102. (0.31448) BD*( 1) B 1 -Br 2 ( 90.53%) 0.9515* B 1 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9961 -0.0587 0.0000 0.0000 0.0664 0.0000 0.0000 ( 9.47%) -0.3077*Br 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0310 0.0000 0.0000 0.0000 0.0000 103. (0.06903) BD*( 2) B 1 -Br 2 ( 62.95%) 0.7934* B 1 s( 33.29%)p 2.00( 66.48%)d 0.01( 0.22%) 0.0000 -0.5770 -0.0023 0.0000 0.0000 0.0000 -0.8143 -0.0418 0.0000 0.0000 0.0000 0.0000 0.0000 0.0427 0.0203 ( 37.05%) -0.6087*Br 2 s( 18.05%)p 4.53( 81.71%)d 0.01( 0.24%) 0.0000 0.0000 0.0000 -0.4239 0.0286 -0.0025 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9034 0.0323 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0432 0.0000 0.0226 104. (0.06903) BD*( 1) B 1 -Br 3 ( 62.95%) 0.7934* B 1 s( 33.29%)p 2.00( 66.48%)d 0.01( 0.22%) 0.0000 0.5770 0.0023 0.0000 0.7052 0.0362 -0.4072 -0.0209 0.0000 0.0000 -0.0370 0.0000 0.0000 0.0214 -0.0203 ( 37.05%) -0.6087*Br 3 s( 18.05%)p 4.53( 81.71%)d 0.01( 0.24%) 0.0000 0.0000 0.0000 0.4239 -0.0286 0.0025 -0.0002 0.0000 0.0000 0.0000 -0.7823 -0.0280 0.0000 0.0000 0.4517 0.0162 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0374 0.0000 0.0000 0.0000 0.0000 0.0000 0.0216 0.0000 -0.0226 105. (0.06903) BD*( 1) B 1 -Br 4 ( 62.95%) 0.7934* B 1 s( 33.29%)p 2.00( 66.48%)d 0.01( 0.22%) 0.0000 0.5770 0.0023 0.0000 -0.7052 -0.0362 -0.4072 -0.0209 0.0000 0.0000 0.0370 0.0000 0.0000 0.0214 -0.0203 ( 37.05%) -0.6087*Br 4 s( 18.05%)p 4.53( 81.71%)d 0.01( 0.24%) 0.0000 0.0000 0.0000 0.4239 -0.0286 0.0025 -0.0002 0.0000 0.0000 0.0000 0.7823 0.0280 0.0000 0.0000 0.4517 0.0162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0374 0.0000 0.0000 0.0000 0.0000 0.0000 0.0216 0.0000 -0.0226 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) B 1 -Br 2 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 49. LP ( 2)Br 2 -- -- 90.0 0.0 -- -- -- -- 51. LP ( 2)Br 3 -- -- 90.0 60.0 -- -- -- -- 52. LP ( 3)Br 3 -- -- 0.0 0.0 -- -- -- -- 54. LP ( 2)Br 4 -- -- 90.0 120.0 -- -- -- -- 55. LP ( 3)Br 4 -- -- 0.0 0.0 -- -- -- -- 102. BD*( 1) B 1 -Br 2 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 2. BD ( 2) B 1 -Br 2 / 57. RY*( 2) B 1 1.71 1.16 0.040 2. BD ( 2) B 1 -Br 2 /104. BD*( 1) B 1 -Br 3 0.51 0.74 0.018 2. BD ( 2) B 1 -Br 2 /105. BD*( 1) B 1 -Br 4 0.51 0.74 0.018 3. BD ( 1) B 1 -Br 3 / 56. RY*( 1) B 1 1.28 1.16 0.035 3. BD ( 1) B 1 -Br 3 /103. BD*( 2) B 1 -Br 2 0.51 0.74 0.018 3. BD ( 1) B 1 -Br 3 /105. BD*( 1) B 1 -Br 4 0.51 0.74 0.018 4. BD ( 1) B 1 -Br 4 / 56. RY*( 1) B 1 1.28 1.16 0.035 4. BD ( 1) B 1 -Br 4 /103. BD*( 2) B 1 -Br 2 0.51 0.74 0.018 4. BD ( 1) B 1 -Br 4 /104. BD*( 1) B 1 -Br 3 0.51 0.74 0.018 7. CR ( 2)Br 2 / 57. RY*( 2) B 1 3.31 64.48 0.414 7. CR ( 2)Br 2 / 59. RY*( 4) B 1 0.82 64.53 0.206 8. CR ( 3)Br 2 / 57. RY*( 2) B 1 7.66 12.63 0.279 8. CR ( 3)Br 2 / 59. RY*( 4) B 1 0.67 12.68 0.082 8. CR ( 3)Br 2 /104. BD*( 1) B 1 -Br 3 0.59 12.21 0.077 8. CR ( 3)Br 2 /105. BD*( 1) B 1 -Br 4 0.59 12.21 0.077 12. CR ( 7)Br 2 / 57. RY*( 2) B 1 0.69 7.04 0.063 21. CR ( 2)Br 3 / 56. RY*( 1) B 1 2.48 64.48 0.359 21. CR ( 2)Br 3 / 57. RY*( 2) B 1 0.83 64.48 0.207 21. CR ( 2)Br 3 / 59. RY*( 4) B 1 0.82 64.53 0.206 22. CR ( 3)Br 3 / 56. RY*( 1) B 1 5.74 12.63 0.241 22. CR ( 3)Br 3 / 57. RY*( 2) B 1 1.91 12.63 0.139 22. CR ( 3)Br 3 / 59. RY*( 4) B 1 0.67 12.68 0.082 22. CR ( 3)Br 3 /103. BD*( 2) B 1 -Br 2 0.59 12.21 0.077 22. CR ( 3)Br 3 /105. BD*( 1) B 1 -Br 4 0.59 12.21 0.077 35. CR ( 2)Br 4 / 56. RY*( 1) B 1 2.48 64.48 0.359 35. CR ( 2)Br 4 / 57. RY*( 2) B 1 0.83 64.48 0.207 35. CR ( 2)Br 4 / 59. RY*( 4) B 1 0.82 64.53 0.206 36. CR ( 3)Br 4 / 56. RY*( 1) B 1 5.74 12.63 0.241 36. CR ( 3)Br 4 / 57. RY*( 2) B 1 1.91 12.63 0.139 36. CR ( 3)Br 4 / 59. RY*( 4) B 1 0.67 12.68 0.082 36. CR ( 3)Br 4 /103. BD*( 2) B 1 -Br 2 0.59 12.21 0.077 36. CR ( 3)Br 4 /104. BD*( 1) B 1 -Br 3 0.59 12.21 0.077 48. LP ( 1)Br 2 / 57. RY*( 2) B 1 11.58 1.53 0.119 48. LP ( 1)Br 2 / 59. RY*( 4) B 1 1.34 1.58 0.041 48. LP ( 1)Br 2 /104. BD*( 1) B 1 -Br 3 1.02 1.11 0.030 48. LP ( 1)Br 2 /105. BD*( 1) B 1 -Br 4 1.02 1.11 0.030 49. LP ( 2)Br 2 / 56. RY*( 1) B 1 1.57 0.79 0.032 49. LP ( 2)Br 2 /104. BD*( 1) B 1 -Br 3 6.95 0.37 0.045 49. LP ( 2)Br 2 /105. BD*( 1) B 1 -Br 4 6.95 0.37 0.045 50. LP ( 1)Br 3 / 56. RY*( 1) B 1 8.68 1.53 0.103 50. LP ( 1)Br 3 / 57. RY*( 2) B 1 2.89 1.53 0.059 50. LP ( 1)Br 3 / 59. RY*( 4) B 1 1.34 1.58 0.041 50. LP ( 1)Br 3 /103. BD*( 2) B 1 -Br 2 1.02 1.11 0.030 50. LP ( 1)Br 3 /105. BD*( 1) B 1 -Br 4 1.02 1.11 0.030 51. LP ( 2)Br 3 / 57. RY*( 2) B 1 1.18 0.79 0.028 51. LP ( 2)Br 3 /103. BD*( 2) B 1 -Br 2 6.95 0.37 0.045 51. LP ( 2)Br 3 /105. BD*( 1) B 1 -Br 4 6.95 0.37 0.045 52. LP ( 3)Br 3 / 62. RY*( 7) B 1 0.65 1.58 0.030 52. LP ( 3)Br 3 /102. BD*( 1) B 1 -Br 2 26.43 0.20 0.068 53. LP ( 1)Br 4 / 56. RY*( 1) B 1 8.68 1.53 0.103 53. LP ( 1)Br 4 / 57. RY*( 2) B 1 2.89 1.53 0.059 53. LP ( 1)Br 4 / 59. RY*( 4) B 1 1.34 1.58 0.041 53. LP ( 1)Br 4 /103. BD*( 2) B 1 -Br 2 1.02 1.11 0.030 53. LP ( 1)Br 4 /104. BD*( 1) B 1 -Br 3 1.02 1.11 0.030 54. LP ( 2)Br 4 / 57. RY*( 2) B 1 1.18 0.79 0.028 54. LP ( 2)Br 4 /103. BD*( 2) B 1 -Br 2 6.95 0.37 0.045 54. LP ( 2)Br 4 /104. BD*( 1) B 1 -Br 3 6.95 0.37 0.045 55. LP ( 3)Br 4 / 62. RY*( 7) B 1 0.65 1.58 0.030 55. LP ( 3)Br 4 /102. BD*( 1) B 1 -Br 2 26.43 0.20 0.068 102. BD*( 1) B 1 -Br 2 / 58. RY*( 3) B 1 1.40 1.38 0.098 102. BD*( 1) B 1 -Br 2 / 68. RY*( 3)Br 2 0.85 0.58 0.050 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (BBr3) 1. BD ( 1) B 1 -Br 2 1.99954 -0.33888 2. BD ( 2) B 1 -Br 2 1.98897 -0.68140 57(g),104(g),105(g) 3. BD ( 1) B 1 -Br 3 1.98897 -0.68140 56(g),103(g),105(g) 4. BD ( 1) B 1 -Br 4 1.98897 -0.68140 56(g),103(g),104(g) 5. CR ( 1) B 1 1.99986 -6.90100 6. CR ( 1)Br 2 2.00000 -476.77910 7. CR ( 2)Br 2 1.99995 -64.00188 57(v),59(v) 8. CR ( 3)Br 2 1.99966 -12.15186 57(v),59(v),104(v),105(v) 9. CR ( 4)Br 2 2.00000 -56.40769 10. CR ( 5)Br 2 1.99998 -6.54826 11. CR ( 6)Br 2 1.99999 -56.41042 12. CR ( 7)Br 2 1.99972 -6.55606 57(v) 13. CR ( 8)Br 2 2.00000 -56.40830 14. CR ( 9)Br 2 1.99997 -6.55042 15. CR ( 10)Br 2 1.99994 -2.67243 16. CR ( 11)Br 2 2.00000 -2.66581 17. CR ( 12)Br 2 1.99994 -2.67418 18. CR ( 13)Br 2 1.99990 -2.67249 19. CR ( 14)Br 2 1.99997 -2.66920 20. CR ( 1)Br 3 2.00000 -476.77910 21. CR ( 2)Br 3 1.99995 -64.00188 56(v),57(v),59(v) 22. CR ( 3)Br 3 1.99966 -12.15186 56(v),57(v),59(v),103(v) 105(v) 23. CR ( 4)Br 3 1.99999 -56.40974 24. CR ( 5)Br 3 1.99978 -6.55411 25. CR ( 6)Br 3 2.00000 -56.40838 26. CR ( 7)Br 3 1.99991 -6.55021 27. CR ( 8)Br 3 2.00000 -56.40830 28. CR ( 9)Br 3 1.99997 -6.55042 29. CR ( 10)Br 3 1.99991 -2.67248 30. CR ( 11)Br 3 1.99995 -2.67208 31. CR ( 12)Br 3 1.99998 -2.66790 32. CR ( 13)Br 3 1.99993 -2.67244 33. CR ( 14)Br 3 1.99997 -2.66920 34. CR ( 1)Br 4 2.00000 -476.77910 35. CR ( 2)Br 4 1.99995 -64.00188 56(v),57(v),59(v) 36. CR ( 3)Br 4 1.99966 -12.15186 56(v),57(v),59(v),103(v) 104(v) 37. CR ( 4)Br 4 1.99999 -56.40974 38. CR ( 5)Br 4 1.99978 -6.55411 39. CR ( 6)Br 4 2.00000 -56.40838 40. CR ( 7)Br 4 1.99991 -6.55021 41. CR ( 8)Br 4 2.00000 -56.40830 42. CR ( 9)Br 4 1.99997 -6.55042 43. CR ( 10)Br 4 1.99991 -2.67248 44. CR ( 11)Br 4 1.99995 -2.67208 45. CR ( 12)Br 4 1.99998 -2.66790 46. CR ( 13)Br 4 1.99993 -2.67244 47. CR ( 14)Br 4 1.99997 -2.66920 48. LP ( 1)Br 2 1.98502 -1.05148 57(v),59(v),104(v),105(v) 49. LP ( 2)Br 2 1.94191 -0.31130 104(v),105(v),56(v) 50. LP ( 1)Br 3 1.98502 -1.05148 56(v),57(v),59(v),103(v) 105(v) 51. LP ( 2)Br 3 1.94191 -0.31130 103(v),105(v),57(v) 52. LP ( 3)Br 3 1.84002 -0.31303 102(v),62(v) 53. LP ( 1)Br 4 1.98502 -1.05148 56(v),57(v),59(v),103(v) 104(v) 54. LP ( 2)Br 4 1.94191 -0.31130 103(v),104(v),57(v) 55. LP ( 3)Br 4 1.84002 -0.31303 102(v),62(v) 56. RY*( 1) B 1 0.01827 0.48026 57. RY*( 2) B 1 0.01827 0.48026 58. RY*( 3) B 1 0.00347 1.26426 59. RY*( 4) B 1 0.00294 0.53188 60. RY*( 5) B 1 0.00151 1.45351 61. RY*( 6) B 1 0.00151 1.45351 62. RY*( 7) B 1 0.00138 1.27050 63. RY*( 8) B 1 0.00006 0.40981 64. RY*( 9) B 1 0.00002 1.79883 65. RY*( 10) B 1 0.00000 2.95381 66. RY*( 1)Br 2 0.00089 0.82370 67. RY*( 2)Br 2 0.00059 0.53383 68. RY*( 3)Br 2 0.00038 0.47143 69. RY*( 4)Br 2 0.00022 0.97419 70. RY*( 5)Br 2 0.00008 0.77279 71. RY*( 6)Br 2 0.00006 0.45308 72. RY*( 7)Br 2 0.00003 0.73152 73. RY*( 8)Br 2 0.00000 28.05012 74. RY*( 9)Br 2 0.00001 0.56928 75. RY*( 10)Br 2 0.00000 0.56230 76. RY*( 11)Br 2 0.00001 1.52341 77. RY*( 12)Br 2 0.00000 52.56303 78. RY*( 1)Br 3 0.00089 0.82370 79. RY*( 2)Br 3 0.00059 0.53383 80. RY*( 3)Br 3 0.00037 0.47149 81. RY*( 4)Br 3 0.00022 0.97419 82. RY*( 5)Br 3 0.00008 0.77279 83. RY*( 6)Br 3 0.00006 0.45308 84. RY*( 7)Br 3 0.00003 0.73152 85. RY*( 8)Br 3 0.00000 52.55910 86. RY*( 9)Br 3 0.00000 0.56230 87. RY*( 10)Br 3 0.00000 28.05192 88. RY*( 11)Br 3 0.00001 1.60471 89. RY*( 12)Br 3 0.00001 0.49012 90. RY*( 1)Br 4 0.00089 0.82370 91. RY*( 2)Br 4 0.00059 0.53383 92. RY*( 3)Br 4 0.00037 0.47149 93. RY*( 4)Br 4 0.00022 0.97419 94. RY*( 5)Br 4 0.00008 0.77279 95. RY*( 6)Br 4 0.00006 0.45308 96. RY*( 7)Br 4 0.00003 0.73152 97. RY*( 8)Br 4 0.00000 52.55910 98. RY*( 9)Br 4 0.00000 0.56230 99. RY*( 10)Br 4 0.00000 28.05192 100. RY*( 11)Br 4 0.00001 1.60471 101. RY*( 12)Br 4 0.00001 0.49012 102. BD*( 1) B 1 -Br 2 0.31448 -0.11223 58(g),68(g) 103. BD*( 2) B 1 -Br 2 0.06903 0.05868 104. BD*( 1) B 1 -Br 3 0.06903 0.05868 105. BD*( 1) B 1 -Br 4 0.06903 0.05868 ------------------------------- Total Lewis 109.42420 ( 99.4765%) Valence non-Lewis 0.52158 ( 0.4742%) Rydberg non-Lewis 0.05422 ( 0.0493%) ------------------------------- Total unit 1 110.00000 (100.0000%) Charge unit 1 0.00000 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 5 0.000000000 0.000000000 0.000000000 2 35 0.019660432 -0.034052866 0.000000000 3 35 -0.039320863 0.000000000 0.000000000 4 35 0.019660432 0.034052866 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.039320863 RMS 0.019660432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039320863 RMS 0.025741547 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 R3 A1 A2 R1 0.13451 R2 0.00000 0.13451 R3 0.00000 0.00000 0.13451 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.13451 0.13451 0.13451 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-2.84610802D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.718 Iteration 1 RMS(Cart)= 0.11338934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.09D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.81725 -0.03932 0.00000 -0.17321 -0.17321 3.64404 R2 3.81725 -0.03932 0.00000 -0.17321 -0.17321 3.64404 R3 3.81725 -0.03932 0.00000 -0.17321 -0.17321 3.64404 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.039321 0.000450 NO RMS Force 0.025742 0.000300 NO Maximum Displacement 0.173205 0.001800 NO RMS Displacement 0.113389 0.001200 NO Predicted change in Energy=-1.437868D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.537383 -0.093458 0.000000 2 35 0 -1.501555 1.576537 0.000000 3 35 0 1.390961 -0.093458 0.000000 4 35 0 -1.501555 -1.763453 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.928344 0.000000 3 Br 1.928344 3.339989 0.000000 4 Br 1.928344 3.339989 3.339989 0.000000 Stoichiometry BBr3 Framework group D3H[O(B),3C2(Br)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 35 0 0.000000 1.928344 0.000000 3 35 0 1.669995 -0.964172 0.000000 4 35 0 -1.669995 -0.964172 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1480983 1.1480983 0.5740492 Standard basis: 6-31G(d,p) (6D, 7F) There are 46 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 31 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 31 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 105 basis functions, 277 primitive gaussians, 105 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 726.3260006415 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 105 RedAO= T EigKep= 7.32D-04 NBF= 46 11 31 17 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 46 11 31 17 Initial guess from the checkpoint file: "chk.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 (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (A2") (E") (E") (A2') (E') (E') (E') (E') (A1') (A1') (E') (E') (A1') (E") (E") (A2") (A2') (E') (E') (E') (E') (A1') (A2") (E") (E") (E') (E') (A2') (A1") (E") (E") (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) ExpMin= 1.27D-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=19635524. 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) = -7740.07573468 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0062 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 5 0.000000000 0.000000000 0.000000000 2 35 0.005170810 -0.008956106 0.000000000 3 35 -0.010341620 0.000000000 0.000000000 4 35 0.005170810 0.008956106 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.010341620 RMS 0.005170810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010341620 RMS 0.006770179 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= -1.34D-02 DEPred=-1.44D-02 R= 9.35D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.35D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14545 R2 0.01093 0.14545 R3 0.01093 0.01093 0.14545 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.13451 0.13451 0.16731 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.27592. Iteration 1 RMS(Cart)= 0.03128646 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.69D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.64404 -0.01034 -0.04779 0.00000 -0.04779 3.59625 R2 3.64404 -0.01034 -0.04779 0.00000 -0.04779 3.59625 R3 3.64404 -0.01034 -0.04779 0.00000 -0.04779 3.59625 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.010342 0.000450 NO RMS Force 0.006770 0.000300 NO Maximum Displacement 0.047791 0.001800 NO RMS Displacement 0.031286 0.001200 NO Predicted change in Energy=-9.095031D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.537383 -0.093458 0.000000 2 35 0 -1.488910 1.554635 0.000000 3 35 0 1.365671 -0.093458 0.000000 4 35 0 -1.488910 -1.741551 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.903054 0.000000 3 Br 1.903054 3.296186 0.000000 4 Br 1.903054 3.296186 3.296186 0.000000 Stoichiometry BBr3 Framework group D3H[O(B),3C2(Br)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 35 0 0.000000 1.903054 0.000000 3 35 0 1.648093 -0.951527 0.000000 4 35 0 -1.648093 -0.951527 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1788154 1.1788154 0.5894077 Standard basis: 6-31G(d,p) (6D, 7F) There are 46 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 31 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 31 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 105 basis functions, 277 primitive gaussians, 105 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 735.9782020623 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 105 RedAO= T EigKep= 7.30D-04 NBF= 46 11 31 17 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 46 11 31 17 Initial guess from the checkpoint file: "chk.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 (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E") (E") (A2") (A2') (E') (E') (E') (E') (A1') (A1') (E') (E') (A1') (E") (E") (A2") (A2') (E') (E') (E') (E') (A1') (A2") (E") (E") (E') (E') (A2') (A1") (E") (E") (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) ExpMin= 1.27D-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=19635524. 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) = -7740.07648327 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0062 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 5 0.000000000 0.000000000 0.000000000 2 35 -0.000053839 0.000093253 0.000000000 3 35 0.000107679 0.000000000 0.000000000 4 35 -0.000053839 -0.000093253 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107679 RMS 0.000053839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107679 RMS 0.000070492 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -7.49D-04 DEPred=-9.10D-04 R= 8.23D-01 TightC=F SS= 1.41D+00 RLast= 8.28D-02 DXNew= 8.4853D-01 2.4833D-01 Trust test= 8.23D-01 RLast= 8.28D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16256 R2 0.02804 0.16256 R3 0.02804 0.02804 0.16256 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.00230 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.13451 0.13451 0.21865 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.00972. Iteration 1 RMS(Cart)= 0.00030419 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.26D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.59625 0.00011 0.00046 0.00000 0.00046 3.59672 R2 3.59625 0.00011 0.00046 0.00000 0.00046 3.59672 R3 3.59625 0.00011 0.00046 0.00000 0.00046 3.59672 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.000465 0.001800 YES RMS Displacement 0.000304 0.001200 YES Predicted change in Energy=-7.929059D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9031 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.9031 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.9031 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.537383 -0.093458 0.000000 2 35 0 -1.488910 1.554635 0.000000 3 35 0 1.365671 -0.093458 0.000000 4 35 0 -1.488910 -1.741551 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.903054 0.000000 3 Br 1.903054 3.296186 0.000000 4 Br 1.903054 3.296186 3.296186 0.000000 Stoichiometry BBr3 Framework group D3H[O(B),3C2(Br)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 35 0 0.000000 1.903054 0.000000 3 35 0 1.648093 -0.951527 0.000000 4 35 0 -1.648093 -0.951527 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1788154 1.1788154 0.5894077 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E") (E") (A2") (A2') (E') (E') (E') (E') (A1') (A1') (E') (E') (A1') (E") (E") (A2") (A2') (E') (E') (E') (E') (A1') (A2") (E") (E") (E') (E') (A2') (A1") (E") (E") (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A1') (E') (E') (E') (E') (A1') (E") (E") (A2") (E") (E") (A1') (E') (E') (A2') (A1") (A2") (E') (E') (E") (E") (E') (E') (A1') (A2') (A2") (A1') (E') (E') (E') (E') (E") (E") (A1') (E') (E') (E') (E') (A1') (A1') (A1') (E') (E') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -482.93087-482.93087-482.93073 -61.89411 -61.89411 Alpha occ. eigenvalues -- -61.89274 -56.41344 -56.41344 -56.41324 -56.41100 Alpha occ. eigenvalues -- -56.41100 -56.41098 -56.41048 -56.41025 -56.41025 Alpha occ. eigenvalues -- -8.60578 -8.60578 -8.60537 -6.90144 -6.55671 Alpha occ. eigenvalues -- -6.55671 -6.55670 -6.54930 -6.54930 -6.54929 Alpha occ. eigenvalues -- -6.54678 -6.54676 -6.54676 -2.67329 -2.67329 Alpha occ. eigenvalues -- -2.67328 -2.67142 -2.67141 -2.67141 -2.66942 Alpha occ. eigenvalues -- -2.66942 -2.66941 -2.66348 -2.66348 -2.66348 Alpha occ. eigenvalues -- -2.66334 -2.66334 -2.66334 -0.83164 -0.78618 Alpha occ. eigenvalues -- -0.78618 -0.50560 -0.42024 -0.42024 -0.37314 Alpha occ. eigenvalues -- -0.31821 -0.31821 -0.31372 -0.31372 -0.28751 Alpha virt. eigenvalues -- -0.07442 0.00927 0.07878 0.07878 0.19483 Alpha virt. eigenvalues -- 0.25902 0.25902 0.34589 0.34589 0.38376 Alpha virt. eigenvalues -- 0.39621 0.39621 0.40471 0.43404 0.43404 Alpha virt. eigenvalues -- 0.43662 0.43747 0.43747 0.44735 0.46686 Alpha virt. eigenvalues -- 0.47577 0.48054 0.48054 0.53577 0.53577 Alpha virt. eigenvalues -- 0.59823 0.59823 0.69008 0.69165 0.72527 Alpha virt. eigenvalues -- 0.82188 0.84987 0.84987 0.98491 0.98491 Alpha virt. eigenvalues -- 1.38417 1.38417 1.55076 1.58911 1.58911 Alpha virt. eigenvalues -- 1.63216 1.63216 1.65238 3.33784 8.56244 Alpha virt. eigenvalues -- 8.62998 8.62998 72.07455 73.87617 73.87617 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.530476 0.378852 0.378852 0.378852 2 Br 0.378852 34.861026 -0.064444 -0.064444 3 Br 0.378852 -0.064444 34.861026 -0.064444 4 Br 0.378852 -0.064444 -0.064444 34.861026 Mulliken charges: 1 1 B 0.332967 2 Br -0.110989 3 Br -0.110989 4 Br -0.110989 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.332967 2 Br -0.110989 3 Br -0.110989 4 Br -0.110989 Electronic spatial extent (au): = 1489.3530 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.8451 YY= -58.8451 ZZ= -59.0283 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0611 YY= 0.0611 ZZ= -0.1221 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 6.5391 ZZZ= 0.0000 XYY= 0.0000 XXY= -6.5391 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -618.8853 YYYY= -618.8853 ZZZZ= -66.1322 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -206.2951 XXZZ= -119.3718 YYZZ= -119.3718 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.359782020623D+02 E-N=-1.992924431923D+04 KE= 7.692750327842D+03 Symmetry A1 KE= 4.047314080752D+03 Symmetry A2 KE= 4.200043233794D+02 Symmetry B1 KE= 2.515094274679D+03 Symmetry B2 KE= 7.103376490317D+02 ******************************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: JR_BBr3_OptFreq_1 Storage needed: 33759 in NPA, 44461 in NBO ( 917503888 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99982 -6.86066 2 B 1 S Val( 2S) 0.86679 -0.29892 3 B 1 S Ryd( 3S) 0.00397 0.55393 4 B 1 S Ryd( 4S) 0.00001 3.28970 5 B 1 px Val( 2p) 0.74858 -0.18288 6 B 1 px Ryd( 3p) 0.02154 0.44878 7 B 1 py Val( 2p) 0.74858 -0.18288 8 B 1 py Ryd( 3p) 0.02154 0.44878 9 B 1 pz Val( 2p) 0.55547 -0.14378 10 B 1 pz Ryd( 3p) 0.00213 0.41967 11 B 1 dxy Ryd( 3d) 0.00333 1.57638 12 B 1 dxz Ryd( 3d) 0.00190 1.29604 13 B 1 dyz Ryd( 3d) 0.00190 1.29604 14 B 1 dx2y2 Ryd( 3d) 0.00333 1.57638 15 B 1 dz2 Ryd( 3d) 0.00125 1.53223 16 Br 2 S Cor( 1S) 2.00000 -476.74581 17 Br 2 S Cor( 2S) 1.99994 -64.37485 18 Br 2 S Cor( 3S) 1.99952 -11.73788 19 Br 2 S Val( 4S) 1.81989 -1.18729 20 Br 2 S Ryd( 5S) 0.00172 0.42770 21 Br 2 S Ryd( 6S) 0.00010 1.48933 22 Br 2 S Ryd( 8S) 0.00000 51.96890 23 Br 2 S Ryd( 7S) 0.00000 28.92781 24 Br 2 px Cor( 2p) 2.00000 -56.40987 25 Br 2 px Cor( 3p) 1.99997 -6.53727 26 Br 2 px Val( 4p) 1.93245 -0.31053 27 Br 2 px Ryd( 5p) 0.00079 0.53654 28 Br 2 py Cor( 2p) 1.99998 -56.41224 29 Br 2 py Cor( 3p) 1.99966 -6.54408 30 Br 2 py Val( 4p) 1.43382 -0.29991 31 Br 2 py Ryd( 5p) 0.00199 0.88623 32 Br 2 pz Cor( 2p) 2.00000 -56.41058 33 Br 2 pz Cor( 3p) 1.99995 -6.53981 34 Br 2 pz Val( 4p) 1.80982 -0.31274 35 Br 2 pz Ryd( 5p) 0.00074 0.50841 36 Br 2 dxy Cor( 3d) 1.99992 -2.66926 37 Br 2 dxy Ryd( 4d) 0.00112 0.78309 38 Br 2 dxz Cor( 3d) 2.00000 -2.66348 39 Br 2 dxz Ryd( 4d) 0.00012 0.45336 40 Br 2 dyz Cor( 3d) 1.99991 -2.67127 41 Br 2 dyz Ryd( 4d) 0.00234 0.55094 42 Br 2 dx2y2 Cor( 3d) 1.99987 -2.66943 43 Br 2 dx2y2 Ryd( 4d) 0.00243 1.07584 44 Br 2 dz2 Cor( 3d) 1.99996 -2.66680 45 Br 2 dz2 Ryd( 4d) 0.00061 0.74028 46 Br 3 S Cor( 1S) 2.00000 -476.74581 47 Br 3 S Cor( 2S) 1.99994 -64.37485 48 Br 3 S Cor( 3S) 1.99952 -11.73788 49 Br 3 S Val( 4S) 1.81989 -1.18729 50 Br 3 S Ryd( 5S) 0.00172 0.42770 51 Br 3 S Ryd( 6S) 0.00010 1.48933 52 Br 3 S Ryd( 8S) 0.00000 51.96890 53 Br 3 S Ryd( 7S) 0.00000 28.92781 54 Br 3 px Cor( 2p) 1.99998 -56.41164 55 Br 3 px Cor( 3p) 1.99974 -6.54238 56 Br 3 px Val( 4p) 1.55848 -0.30256 57 Br 3 px Ryd( 5p) 0.00169 0.79881 58 Br 3 py Cor( 2p) 1.99999 -56.41046 59 Br 3 py Cor( 3p) 1.99990 -6.53898 60 Br 3 py Val( 4p) 1.80779 -0.30788 61 Br 3 py Ryd( 5p) 0.00109 0.62396 62 Br 3 pz Cor( 2p) 2.00000 -56.41058 63 Br 3 pz Cor( 3p) 1.99995 -6.53981 64 Br 3 pz Val( 4p) 1.80982 -0.31274 65 Br 3 pz Ryd( 5p) 0.00074 0.50841 66 Br 3 dxy Cor( 3d) 1.99988 -2.66939 67 Br 3 dxy Ryd( 4d) 0.00210 1.00265 68 Br 3 dxz Cor( 3d) 1.99994 -2.66933 69 Br 3 dxz Ryd( 4d) 0.00178 0.52654 70 Br 3 dyz Cor( 3d) 1.99998 -2.66543 71 Br 3 dyz Ryd( 4d) 0.00067 0.47775 72 Br 3 dx2y2 Cor( 3d) 1.99991 -2.66931 73 Br 3 dx2y2 Ryd( 4d) 0.00145 0.85628 74 Br 3 dz2 Cor( 3d) 1.99996 -2.66680 75 Br 3 dz2 Ryd( 4d) 0.00061 0.74028 76 Br 4 S Cor( 1S) 2.00000 -476.74581 77 Br 4 S Cor( 2S) 1.99994 -64.37485 78 Br 4 S Cor( 3S) 1.99952 -11.73788 79 Br 4 S Val( 4S) 1.81989 -1.18729 80 Br 4 S Ryd( 5S) 0.00172 0.42770 81 Br 4 S Ryd( 6S) 0.00010 1.48933 82 Br 4 S Ryd( 8S) 0.00000 51.96890 83 Br 4 S Ryd( 7S) 0.00000 28.92781 84 Br 4 px Cor( 2p) 1.99998 -56.41164 85 Br 4 px Cor( 3p) 1.99974 -6.54238 86 Br 4 px Val( 4p) 1.55848 -0.30256 87 Br 4 px Ryd( 5p) 0.00169 0.79881 88 Br 4 py Cor( 2p) 1.99999 -56.41046 89 Br 4 py Cor( 3p) 1.99990 -6.53898 90 Br 4 py Val( 4p) 1.80779 -0.30788 91 Br 4 py Ryd( 5p) 0.00109 0.62396 92 Br 4 pz Cor( 2p) 2.00000 -56.41058 93 Br 4 pz Cor( 3p) 1.99995 -6.53981 94 Br 4 pz Val( 4p) 1.80982 -0.31274 95 Br 4 pz Ryd( 5p) 0.00074 0.50841 96 Br 4 dxy Cor( 3d) 1.99988 -2.66939 97 Br 4 dxy Ryd( 4d) 0.00210 1.00265 98 Br 4 dxz Cor( 3d) 1.99994 -2.66933 99 Br 4 dxz Ryd( 4d) 0.00178 0.52654 100 Br 4 dyz Cor( 3d) 1.99998 -2.66543 101 Br 4 dyz Ryd( 4d) 0.00067 0.47775 102 Br 4 dx2y2 Cor( 3d) 1.99991 -2.66931 103 Br 4 dx2y2 Ryd( 4d) 0.00145 0.85628 104 Br 4 dz2 Cor( 3d) 1.99996 -2.66680 105 Br 4 dz2 Ryd( 4d) 0.00061 0.74028 WARNING: Population inversion found on atom Br 2 Population inversion found on atom Br 3 Population inversion found on atom Br 4 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.01986 1.99982 2.91942 0.06090 4.98014 Br 2 -0.00662 27.99869 6.99597 0.01197 35.00662 Br 3 -0.00662 27.99869 6.99597 0.01197 35.00662 Br 4 -0.00662 27.99869 6.99597 0.01197 35.00662 ======================================================================= * Total * 0.00000 85.99588 23.90732 0.09680 110.00000 Natural Population -------------------------------------------------------- Core 85.99588 ( 99.9952% of 86) Valence 23.90732 ( 99.6138% of 24) Natural Minimal Basis 109.90320 ( 99.9120% of 110) Natural Rydberg Basis 0.09680 ( 0.0880% of 110) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.87)2p( 2.05)3p( 0.05)3d( 0.01) Br 2 [core]4S( 1.82)4p( 5.18)4d( 0.01) Br 3 [core]4S( 1.82)4p( 5.18)4d( 0.01) Br 4 [core]4S( 1.82)4p( 5.18)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) 1.90 109.35732 0.64268 43 4 0 8 2 1 0.26 2(2) 1.90 109.35732 0.64268 43 4 0 8 2 1 0.26 3(1) 1.80 109.17038 0.82962 43 3 0 9 0 1 0.26 4(2) 1.80 109.17038 0.82962 43 3 0 9 0 1 0.26 5(1) 1.70 109.17038 0.82962 43 3 0 9 0 1 0.26 6(2) 1.70 109.17038 0.82962 43 3 0 9 0 1 0.26 7(1) 1.60 109.17038 0.82962 43 3 0 9 0 1 0.26 8(2) 1.60 109.17038 0.82962 43 3 0 9 0 1 0.26 9(1) 1.50 109.17038 0.82962 43 3 0 9 0 1 0.26 10(2) 1.50 109.17038 0.82962 43 3 0 9 0 1 0.26 11(1) 1.90 109.35732 0.64268 43 4 0 8 2 1 0.26 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 85.99586 ( 99.995% of 86) Valence Lewis 23.36146 ( 97.339% of 24) ================== ============================ Total Lewis 109.35732 ( 99.416% of 110) ----------------------------------------------------- Valence non-Lewis 0.57297 ( 0.521% of 110) Rydberg non-Lewis 0.06972 ( 0.063% of 110) ================== ============================ Total non-Lewis 0.64268 ( 0.584% of 110) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99577) BD ( 1) B 1 -Br 2 ( 37.36%) 0.6112* B 1 s( 33.29%)p 2.00( 66.52%)d 0.01( 0.19%) 0.0000 -0.5769 -0.0029 0.0000 0.0000 0.0000 -0.8143 -0.0463 0.0000 0.0000 0.0000 0.0000 0.0000 0.0381 0.0215 ( 62.64%) 0.7915*Br 2 s( 23.12%)p 3.32( 76.68%)d 0.01( 0.20%) 0.0000 0.0000 0.0000 -0.4798 0.0317 -0.0024 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8749 0.0361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0401 0.0000 0.0203 2. (1.99918) BD ( 2) B 1 -Br 2 ( 11.46%) 0.3385* B 1 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9957 -0.0605 0.0000 0.0000 0.0698 0.0000 0.0000 ( 88.54%) 0.9410*Br 2 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0091 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0361 0.0000 0.0000 0.0000 0.0000 3. (1.99577) BD ( 1) B 1 -Br 3 ( 37.36%) 0.6112* B 1 s( 33.29%)p 2.00( 66.52%)d 0.01( 0.19%) 0.0000 0.5769 0.0029 0.0000 0.7052 0.0401 -0.4071 -0.0232 0.0000 0.0000 -0.0330 0.0000 0.0000 0.0191 -0.0215 ( 62.64%) 0.7915*Br 3 s( 23.12%)p 3.32( 76.68%)d 0.01( 0.20%) 0.0000 0.0000 0.0000 0.4798 -0.0317 0.0024 -0.0002 0.0000 0.0000 0.0000 -0.7577 -0.0313 0.0000 0.0000 0.4375 0.0181 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0347 0.0000 0.0000 0.0000 0.0000 0.0000 0.0201 0.0000 -0.0203 4. (1.99577) BD ( 1) B 1 -Br 4 ( 37.36%) 0.6112* B 1 s( 33.29%)p 2.00( 66.52%)d 0.01( 0.19%) 0.0000 0.5769 0.0029 0.0000 -0.7052 -0.0401 -0.4071 -0.0232 0.0000 0.0000 0.0330 0.0000 0.0000 0.0191 -0.0215 ( 62.64%) 0.7915*Br 4 s( 23.12%)p 3.32( 76.68%)d 0.01( 0.20%) 0.0000 0.0000 0.0000 0.4798 -0.0317 0.0024 -0.0002 0.0000 0.0000 0.0000 0.7577 0.0313 0.0000 0.0000 0.4375 0.0181 0.0000 0.0000 0.0000 0.0000 0.0000 0.0347 0.0000 0.0000 0.0000 0.0000 0.0000 0.0201 0.0000 -0.0203 5. (1.99982) CR ( 1) B 1 s(100.00%) 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 6. (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 7. (1.99994) 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 8. (1.99951) CR ( 3)Br 2 s(100.00%)p 0.00( 0.00%) 0.0000 0.0000 1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 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 10. (1.99997) 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 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99998) 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 12. (1.99966) CR ( 7)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (2.00000) CR ( 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 14. (1.99995) CR ( 9)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99992) 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 -0.0006 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 16. (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 17. (1.99991) 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 18. (1.99987) CR (13)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 1.0000 0.0000 0.0000 0.0000 19. (1.99996) 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 20. (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 21. (1.99994) 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 22. (1.99951) CR ( 3)Br 3 s(100.00%)p 0.00( 0.00%) 0.0000 0.0000 1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 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 23. (1.99998) 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 24. (1.99974) CR ( 5)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0002 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99999) 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 26. (1.99989) CR ( 7)Br 3 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 0.0002 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 27. (2.00000) CR ( 8)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 28. (1.99995) CR ( 9)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 29. (1.99988) CR (10)Br 3 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 -0.0002 0.0000 0.0000 0.0000 -0.0002 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 30. (1.99994) 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 31. (1.99998) 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 32. (1.99991) 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 -0.0002 0.0000 0.0000 0.0000 -0.0004 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 33. (1.99996) 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 34. (2.00000) CR ( 1)Br 4 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 35. (1.99994) CR ( 2)Br 4 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 36. (1.99951) CR ( 3)Br 4 s(100.00%)p 0.00( 0.00%) 0.0000 0.0000 1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 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 37. (1.99998) CR ( 4)Br 4 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 38. (1.99974) CR ( 5)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.99999) CR ( 6)Br 4 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 40. (1.99989) CR ( 7)Br 4 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 -0.0002 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 41. (2.00000) CR ( 8)Br 4 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 42. (1.99995) CR ( 9)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. (1.99988) CR (10)Br 4 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 -0.0002 0.0000 0.0000 0.0000 0.0002 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 44. (1.99994) CR (11)Br 4 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 45. (1.99998) CR (12)Br 4 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 46. (1.99991) CR (13)Br 4 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 0.0002 0.0000 0.0000 0.0000 -0.0004 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 47. (1.99996) CR (14)Br 4 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 48. (1.98346) LP ( 1)Br 2 s( 76.95%)p 0.30( 23.04%)d 0.00( 0.01%) 0.0000 -0.0001 -0.0006 0.8772 0.0102 -0.0012 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.4800 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0058 0.0000 0.0047 49. (1.93337) LP ( 2)Br 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.9998 -0.0117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 -0.0184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. (1.98346) LP ( 1)Br 3 s( 76.95%)p 0.30( 23.04%)d 0.00( 0.01%) 0.0000 -0.0001 -0.0006 0.8772 0.0102 -0.0012 0.0001 0.0000 0.0000 0.0005 0.4157 0.0055 0.0000 -0.0003 -0.2400 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0001 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0029 0.0000 0.0047 51. (1.93337) LP ( 2)Br 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.4999 -0.0058 0.0000 -0.0001 0.8658 -0.0101 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0092 0.0000 0.0000 0.0000 0.0000 0.0005 -0.0159 0.0000 0.0000 52. (1.81224) LP ( 3)Br 3 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0116 0.0000 0.0000 0.0000 -0.0300 0.0000 0.0173 0.0000 0.0000 0.0000 0.0000 53. (1.98346) LP ( 1)Br 4 s( 76.95%)p 0.30( 23.04%)d 0.00( 0.01%) 0.0000 -0.0001 -0.0006 0.8772 0.0102 -0.0012 0.0001 0.0000 0.0000 -0.0005 -0.4157 -0.0055 0.0000 -0.0003 -0.2400 -0.0032 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0029 0.0000 0.0047 54. (1.93337) LP ( 2)Br 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.4999 0.0058 0.0000 -0.0001 0.8658 -0.0101 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0092 0.0000 0.0000 0.0000 0.0000 0.0005 -0.0159 0.0000 0.0000 55. (1.81224) LP ( 3)Br 4 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0116 0.0000 0.0000 0.0000 0.0300 0.0000 0.0173 0.0000 0.0000 0.0000 0.0000 56. (0.02311) RY*( 1) B 1 s( 0.00%)p 1.00( 94.68%)d 0.06( 5.32%) 0.0000 0.0000 0.0000 0.0000 -0.0660 0.9708 0.0000 0.0000 0.0000 0.0000 -0.2307 0.0000 0.0000 0.0000 0.0000 57. (0.02311) RY*( 2) B 1 s( 0.00%)p 1.00( 94.68%)d 0.06( 5.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0660 0.9708 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2307 0.0000 58. (0.00461) RY*( 3) B 1 s( 0.00%)p 1.00( 0.49%)d99.99( 99.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0697 0.0043 0.0000 0.0000 0.9976 0.0000 0.0000 59. (0.00400) RY*( 4) B 1 s( 99.80%)p 0.00( 0.00%)d 0.00( 0.20%) 0.0000 -0.0033 0.9990 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0447 60. (0.00190) RY*( 5) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 61. (0.00179) RY*( 6) B 1 s( 0.00%)p 1.00( 5.54%)d17.05( 94.46%) 0.0000 0.0000 0.0000 0.0000 0.0322 0.2332 0.0000 0.0000 0.0000 0.0000 0.9719 0.0000 0.0000 0.0000 0.0000 62. (0.00179) RY*( 7) B 1 s( 0.00%)p 1.00( 5.54%)d17.05( 94.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0322 0.2332 0.0000 0.0000 0.0000 0.0000 0.0000 0.9719 0.0000 63. (0.00007) RY*( 8) B 1 s( 0.00%)p 1.00(100.00%) 64. (0.00003) RY*( 9) B 1 s( 22.50%)p 0.00( 0.00%)d 3.44( 77.50%) 65. (0.00000) RY*(10) B 1 s( 77.84%)p 0.00( 0.00%)d 0.28( 22.16%) 66. (0.00105) RY*( 1)Br 2 s( 46.26%)p 0.90( 41.71%)d 0.26( 12.04%) 0.0000 0.0000 0.0000 0.0093 0.6412 0.2256 -0.0215 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0379 0.6447 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2561 0.0000 0.2340 67. (0.00092) RY*( 2)Br 2 s( 0.00%)p 1.00( 53.31%)d 0.88( 46.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0040 0.7301 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6833 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. (0.00066) RY*( 3)Br 2 s( 0.00%)p 1.00( 76.21%)d 0.31( 23.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0097 0.8729 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4877 0.0000 0.0000 0.0000 0.0000 69. (0.00021) RY*( 4)Br 2 s( 11.81%)p 0.96( 11.29%)d 6.51( 76.91%) 0.0000 0.0000 0.0000 -0.0174 -0.0113 0.3318 0.0863 -0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0500 -0.3323 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8344 0.0000 -0.2699 70. (0.00012) RY*( 5)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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 71. (0.00008) RY*( 6)Br 2 s( 0.00%)p 1.00( 46.73%)d 1.14( 53.27%) 72. (0.00005) RY*( 7)Br 2 s( 11.65%)p 3.06( 35.62%)d 4.53( 52.73%) 73. (0.00001) RY*( 8)Br 2 s( 44.50%)p 0.26( 11.42%)d 0.99( 44.08%) 74. (0.00001) RY*( 9)Br 2 s( 88.29%)p 0.00( 0.24%)d 0.13( 11.47%) 75. (0.00001) RY*(10)Br 2 s( 0.00%)p 1.00( 23.92%)d 3.18( 76.08%) 76. (0.00000) RY*(11)Br 2 s( 99.92%)p 0.00( 0.00%)d 0.00( 0.08%) 77. (0.00000) RY*(12)Br 2 s( 97.51%)p 0.00( 0.00%)d 0.03( 2.49%) 78. (0.00105) RY*( 1)Br 3 s( 46.26%)p 0.90( 41.71%)d 0.26( 12.04%) 0.0000 0.0000 0.0000 0.0093 0.6412 0.2256 -0.0215 0.0012 0.0000 0.0000 -0.0328 0.5583 0.0000 0.0000 0.0189 -0.3223 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2218 0.0000 0.0000 0.0000 0.0000 0.0000 0.1281 0.0000 0.2340 79. (0.00092) RY*( 2)Br 3 s( 0.00%)p 1.00( 53.31%)d 0.88( 46.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0020 0.3650 0.0000 0.0000 -0.0035 0.6323 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3417 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5918 0.0000 0.0000 80. (0.00065) RY*( 3)Br 3 s( 0.00%)p 1.00( 76.20%)d 0.31( 23.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0068 0.8729 0.0000 0.0000 0.0000 -0.4225 0.0000 0.2439 0.0000 0.0000 0.0000 0.0000 81. (0.00021) RY*( 4)Br 3 s( 11.81%)p 0.96( 11.29%)d 6.51( 76.91%) 0.0000 0.0000 0.0000 -0.0174 -0.0113 0.3318 0.0863 -0.0107 0.0000 0.0000 0.0433 -0.2877 0.0000 0.0000 -0.0250 0.1661 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7226 0.0000 0.0000 0.0000 0.0000 0.0000 0.4172 0.0000 -0.2699 82. (0.00012) RY*( 5)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 0.5000 0.0000 0.8660 0.0000 0.0000 0.0000 0.0000 83. (0.00008) RY*( 6)Br 3 s( 0.00%)p 1.00( 46.73%)d 1.14( 53.27%) 84. (0.00005) RY*( 7)Br 3 s( 11.65%)p 3.06( 35.62%)d 4.53( 52.73%) 85. (0.00001) RY*( 8)Br 3 s( 44.64%)p 0.26( 11.45%)d 0.98( 43.91%) 86. (0.00001) RY*( 9)Br 3 s( 0.00%)p 1.00( 23.92%)d 3.18( 76.08%) 87. (0.00000) RY*(10)Br 3 s( 99.92%)p 0.00( 0.00%)d 0.00( 0.08%) 88. (0.00001) RY*(11)Br 3 s( 88.13%)p 0.00( 0.22%)d 0.13( 11.65%) 89. (0.00000) RY*(12)Br 3 s( 97.52%)p 0.00( 0.00%)d 0.03( 2.48%) 90. (0.00105) RY*( 1)Br 4 s( 46.26%)p 0.90( 41.71%)d 0.26( 12.04%) 0.0000 0.0000 0.0000 0.0093 0.6412 0.2256 -0.0215 0.0012 0.0000 0.0000 0.0328 -0.5583 0.0000 0.0000 0.0189 -0.3223 0.0000 0.0000 0.0000 0.0000 0.0000 0.2218 0.0000 0.0000 0.0000 0.0000 0.0000 0.1281 0.0000 0.2340 91. (0.00092) RY*( 2)Br 4 s( 0.00%)p 1.00( 53.31%)d 0.88( 46.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0020 0.3650 0.0000 0.0000 0.0035 -0.6323 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3417 0.0000 0.0000 0.0000 0.0000 0.0000 0.5918 0.0000 0.0000 92. (0.00065) RY*( 3)Br 4 s( 0.00%)p 1.00( 76.20%)d 0.31( 23.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0068 0.8729 0.0000 0.0000 0.0000 0.4225 0.0000 0.2439 0.0000 0.0000 0.0000 0.0000 93. (0.00021) RY*( 4)Br 4 s( 11.81%)p 0.96( 11.29%)d 6.51( 76.91%) 0.0000 0.0000 0.0000 -0.0174 -0.0113 0.3318 0.0863 -0.0107 0.0000 0.0000 -0.0433 0.2877 0.0000 0.0000 -0.0250 0.1661 0.0000 0.0000 0.0000 0.0000 0.0000 0.7226 0.0000 0.0000 0.0000 0.0000 0.0000 0.4172 0.0000 -0.2699 94. (0.00012) RY*( 5)Br 4 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 -0.5000 0.0000 0.8660 0.0000 0.0000 0.0000 0.0000 95. (0.00008) RY*( 6)Br 4 s( 0.00%)p 1.00( 46.73%)d 1.14( 53.27%) 96. (0.00005) RY*( 7)Br 4 s( 11.65%)p 3.06( 35.62%)d 4.53( 52.73%) 97. (0.00001) RY*( 8)Br 4 s( 44.64%)p 0.26( 11.45%)d 0.98( 43.91%) 98. (0.00001) RY*( 9)Br 4 s( 0.00%)p 1.00( 23.92%)d 3.18( 76.08%) 99. (0.00000) RY*(10)Br 4 s( 99.92%)p 0.00( 0.00%)d 0.00( 0.08%) 100. (0.00001) RY*(11)Br 4 s( 88.13%)p 0.00( 0.22%)d 0.13( 11.65%) 101. (0.00000) RY*(12)Br 4 s( 97.52%)p 0.00( 0.00%)d 0.03( 2.48%) 102. (0.06837) BD*( 1) B 1 -Br 2 ( 62.64%) 0.7915* B 1 s( 33.29%)p 2.00( 66.52%)d 0.01( 0.19%) 0.0000 -0.5769 -0.0029 0.0000 0.0000 0.0000 -0.8143 -0.0463 0.0000 0.0000 0.0000 0.0000 0.0000 0.0381 0.0215 ( 37.36%) -0.6112*Br 2 s( 23.12%)p 3.32( 76.68%)d 0.01( 0.20%) 0.0000 0.0000 0.0000 -0.4798 0.0317 -0.0024 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8749 0.0361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0401 0.0000 0.0203 103. (0.36786) BD*( 2) B 1 -Br 2 ( 88.54%) 0.9410* B 1 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9957 -0.0605 0.0000 0.0000 0.0698 0.0000 0.0000 ( 11.46%) -0.3385*Br 2 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0091 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0361 0.0000 0.0000 0.0000 0.0000 104. (0.06837) BD*( 1) B 1 -Br 3 ( 62.64%) 0.7915* B 1 s( 33.29%)p 2.00( 66.52%)d 0.01( 0.19%) 0.0000 0.5769 0.0029 0.0000 0.7052 0.0401 -0.4071 -0.0232 0.0000 0.0000 -0.0330 0.0000 0.0000 0.0191 -0.0215 ( 37.36%) -0.6112*Br 3 s( 23.12%)p 3.32( 76.68%)d 0.01( 0.20%) 0.0000 0.0000 0.0000 0.4798 -0.0317 0.0024 -0.0002 0.0000 0.0000 0.0000 -0.7577 -0.0313 0.0000 0.0000 0.4375 0.0181 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0347 0.0000 0.0000 0.0000 0.0000 0.0000 0.0201 0.0000 -0.0203 105. (0.06837) BD*( 1) B 1 -Br 4 ( 62.64%) 0.7915* B 1 s( 33.29%)p 2.00( 66.52%)d 0.01( 0.19%) 0.0000 0.5769 0.0029 0.0000 -0.7052 -0.0401 -0.4071 -0.0232 0.0000 0.0000 0.0330 0.0000 0.0000 0.0191 -0.0215 ( 37.36%) -0.6112*Br 4 s( 23.12%)p 3.32( 76.68%)d 0.01( 0.20%) 0.0000 0.0000 0.0000 0.4798 -0.0317 0.0024 -0.0002 0.0000 0.0000 0.0000 0.7577 0.0313 0.0000 0.0000 0.4375 0.0181 0.0000 0.0000 0.0000 0.0000 0.0000 0.0347 0.0000 0.0000 0.0000 0.0000 0.0000 0.0201 0.0000 -0.0203 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 ======================================================================================== 2. BD ( 2) B 1 -Br 2 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 49. LP ( 2)Br 2 -- -- 90.0 0.0 -- -- -- -- 51. LP ( 2)Br 3 -- -- 90.0 60.0 -- -- -- -- 52. LP ( 3)Br 3 -- -- 0.0 0.0 -- -- -- -- 54. LP ( 2)Br 4 -- -- 90.0 120.0 -- -- -- -- 55. LP ( 3)Br 4 -- -- 0.0 0.0 -- -- -- -- 103. BD*( 2) B 1 -Br 2 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) B 1 -Br 2 / 57. RY*( 2) B 1 2.63 1.24 0.051 3. BD ( 1) B 1 -Br 3 / 56. RY*( 1) B 1 1.98 1.24 0.044 3. BD ( 1) B 1 -Br 3 / 57. RY*( 2) B 1 0.66 1.24 0.026 4. BD ( 1) B 1 -Br 4 / 56. RY*( 1) B 1 1.98 1.24 0.044 4. BD ( 1) B 1 -Br 4 / 57. RY*( 2) B 1 0.66 1.24 0.026 7. CR ( 2)Br 2 / 57. RY*( 2) B 1 3.79 64.84 0.445 7. CR ( 2)Br 2 / 59. RY*( 4) B 1 1.02 64.92 0.230 8. CR ( 3)Br 2 / 57. RY*( 2) B 1 9.98 12.21 0.313 8. CR ( 3)Br 2 / 59. RY*( 4) B 1 0.93 12.28 0.095 8. CR ( 3)Br 2 /104. BD*( 1) B 1 -Br 3 0.95 11.86 0.096 8. CR ( 3)Br 2 /105. BD*( 1) B 1 -Br 4 0.95 11.86 0.096 12. CR ( 7)Br 2 / 57. RY*( 2) B 1 0.82 7.01 0.068 21. CR ( 2)Br 3 / 56. RY*( 1) B 1 2.84 64.84 0.385 21. CR ( 2)Br 3 / 57. RY*( 2) B 1 0.95 64.84 0.222 21. CR ( 2)Br 3 / 59. RY*( 4) B 1 1.02 64.92 0.230 22. CR ( 3)Br 3 / 56. RY*( 1) B 1 7.49 12.21 0.271 22. CR ( 3)Br 3 / 57. RY*( 2) B 1 2.50 12.21 0.157 22. CR ( 3)Br 3 / 59. RY*( 4) B 1 0.93 12.28 0.095 22. CR ( 3)Br 3 /102. BD*( 1) B 1 -Br 2 0.95 11.86 0.096 22. CR ( 3)Br 3 /105. BD*( 1) B 1 -Br 4 0.95 11.86 0.096 35. CR ( 2)Br 4 / 56. RY*( 1) B 1 2.84 64.84 0.385 35. CR ( 2)Br 4 / 57. RY*( 2) B 1 0.95 64.84 0.222 35. CR ( 2)Br 4 / 59. RY*( 4) B 1 1.02 64.92 0.230 36. CR ( 3)Br 4 / 56. RY*( 1) B 1 7.49 12.21 0.271 36. CR ( 3)Br 4 / 57. RY*( 2) B 1 2.50 12.21 0.157 36. CR ( 3)Br 4 / 59. RY*( 4) B 1 0.93 12.28 0.095 36. CR ( 3)Br 4 /102. BD*( 1) B 1 -Br 2 0.95 11.86 0.096 36. CR ( 3)Br 4 /104. BD*( 1) B 1 -Br 3 0.95 11.86 0.096 48. LP ( 1)Br 2 / 57. RY*( 2) B 1 14.30 1.51 0.131 48. LP ( 1)Br 2 / 59. RY*( 4) B 1 1.84 1.58 0.048 48. LP ( 1)Br 2 /104. BD*( 1) B 1 -Br 3 1.44 1.17 0.037 48. LP ( 1)Br 2 /105. BD*( 1) B 1 -Br 4 1.44 1.17 0.037 49. LP ( 2)Br 2 / 56. RY*( 1) B 1 1.91 0.78 0.035 49. LP ( 2)Br 2 /104. BD*( 1) B 1 -Br 3 9.00 0.43 0.056 49. LP ( 2)Br 2 /105. BD*( 1) B 1 -Br 4 9.00 0.43 0.056 50. LP ( 1)Br 3 / 56. RY*( 1) B 1 10.73 1.51 0.114 50. LP ( 1)Br 3 / 57. RY*( 2) B 1 3.58 1.51 0.066 50. LP ( 1)Br 3 / 59. RY*( 4) B 1 1.84 1.58 0.048 50. LP ( 1)Br 3 /102. BD*( 1) B 1 -Br 2 1.44 1.17 0.037 50. LP ( 1)Br 3 /105. BD*( 1) B 1 -Br 4 1.44 1.17 0.037 51. LP ( 2)Br 3 / 57. RY*( 2) B 1 1.43 0.78 0.030 51. LP ( 2)Br 3 /102. BD*( 1) B 1 -Br 2 9.00 0.43 0.056 51. LP ( 2)Br 3 /105. BD*( 1) B 1 -Br 4 9.00 0.43 0.056 52. LP ( 3)Br 3 / 60. RY*( 5) B 1 0.90 1.61 0.036 52. LP ( 3)Br 3 /103. BD*( 2) B 1 -Br 2 34.79 0.21 0.080 53. LP ( 1)Br 4 / 56. RY*( 1) B 1 10.73 1.51 0.114 53. LP ( 1)Br 4 / 57. RY*( 2) B 1 3.58 1.51 0.066 53. LP ( 1)Br 4 / 59. RY*( 4) B 1 1.84 1.58 0.048 53. LP ( 1)Br 4 /102. BD*( 1) B 1 -Br 2 1.44 1.17 0.037 53. LP ( 1)Br 4 /104. BD*( 1) B 1 -Br 3 1.44 1.17 0.037 54. LP ( 2)Br 4 / 57. RY*( 2) B 1 1.43 0.78 0.030 54. LP ( 2)Br 4 /102. BD*( 1) B 1 -Br 2 9.00 0.43 0.056 54. LP ( 2)Br 4 /104. BD*( 1) B 1 -Br 3 9.00 0.43 0.056 55. LP ( 3)Br 4 / 60. RY*( 5) B 1 0.90 1.61 0.036 55. LP ( 3)Br 4 /103. BD*( 2) B 1 -Br 2 34.79 0.21 0.080 103. BD*( 2) B 1 -Br 2 / 58. RY*( 3) B 1 1.90 1.39 0.106 103. BD*( 2) B 1 -Br 2 / 68. RY*( 3)Br 2 1.47 0.58 0.061 103. BD*( 2) B 1 -Br 2 / 75. RY*( 10)Br 2 0.61 0.69 0.043 103. BD*( 2) B 1 -Br 2 / 80. RY*( 3)Br 3 0.79 0.58 0.044 103. BD*( 2) B 1 -Br 2 / 92. RY*( 3)Br 4 0.79 0.58 0.044 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (BBr3) 1. BD ( 1) B 1 -Br 2 1.99577 -0.77200 57(g) 2. BD ( 2) B 1 -Br 2 1.99918 -0.34748 103(g) 3. BD ( 1) B 1 -Br 3 1.99577 -0.77200 56(g),57(g) 4. BD ( 1) B 1 -Br 4 1.99577 -0.77200 56(g),57(g) 5. CR ( 1) B 1 1.99982 -6.86060 6. CR ( 1)Br 2 2.00000 -476.74581 7. CR ( 2)Br 2 1.99994 -64.37525 57(v),59(v) 8. CR ( 3)Br 2 1.99951 -11.74046 57(v),104(v),105(v),59(v) 9. CR ( 4)Br 2 2.00000 -56.40987 10. CR ( 5)Br 2 1.99997 -6.53735 11. CR ( 6)Br 2 1.99998 -56.41223 12. CR ( 7)Br 2 1.99966 -6.54394 57(v) 13. CR ( 8)Br 2 2.00000 -56.41058 14. CR ( 9)Br 2 1.99995 -6.53981 15. CR ( 10)Br 2 1.99992 -2.66926 16. CR ( 11)Br 2 2.00000 -2.66348 17. CR ( 12)Br 2 1.99991 -2.67127 18. CR ( 13)Br 2 1.99987 -2.66943 19. CR ( 14)Br 2 1.99996 -2.66680 20. CR ( 1)Br 3 2.00000 -476.74581 21. CR ( 2)Br 3 1.99994 -64.37525 56(v),59(v),57(v) 22. CR ( 3)Br 3 1.99951 -11.74046 56(v),57(v),102(v),105(v) 59(v) 23. CR ( 4)Br 3 1.99998 -56.41164 24. CR ( 5)Br 3 1.99974 -6.54229 25. CR ( 6)Br 3 1.99999 -56.41046 26. CR ( 7)Br 3 1.99989 -6.53899 27. CR ( 8)Br 3 2.00000 -56.41058 28. CR ( 9)Br 3 1.99995 -6.53981 103(v) 29. CR ( 10)Br 3 1.99988 -2.66939 30. CR ( 11)Br 3 1.99994 -2.66933 31. CR ( 12)Br 3 1.99998 -2.66543 32. CR ( 13)Br 3 1.99991 -2.66931 33. CR ( 14)Br 3 1.99996 -2.66680 34. CR ( 1)Br 4 2.00000 -476.74581 35. CR ( 2)Br 4 1.99994 -64.37525 56(v),59(v),57(v) 36. CR ( 3)Br 4 1.99951 -11.74046 56(v),57(v),102(v),104(v) 59(v) 37. CR ( 4)Br 4 1.99998 -56.41164 38. CR ( 5)Br 4 1.99974 -6.54229 39. CR ( 6)Br 4 1.99999 -56.41046 40. CR ( 7)Br 4 1.99989 -6.53899 41. CR ( 8)Br 4 2.00000 -56.41058 42. CR ( 9)Br 4 1.99995 -6.53981 103(v) 43. CR ( 10)Br 4 1.99988 -2.66939 44. CR ( 11)Br 4 1.99994 -2.66933 45. CR ( 12)Br 4 1.99998 -2.66543 46. CR ( 13)Br 4 1.99991 -2.66931 47. CR ( 14)Br 4 1.99996 -2.66680 48. LP ( 1)Br 2 1.98346 -1.04192 57(v),59(v),104(v),105(v) 49. LP ( 2)Br 2 1.93337 -0.31044 104(v),105(v),56(v) 50. LP ( 1)Br 3 1.98346 -1.04192 56(v),57(v),59(v),102(v) 105(v) 51. LP ( 2)Br 3 1.93337 -0.31044 102(v),105(v),57(v) 52. LP ( 3)Br 3 1.81224 -0.31264 103(v),60(v) 53. LP ( 1)Br 4 1.98346 -1.04192 56(v),57(v),59(v),102(v) 104(v) 54. LP ( 2)Br 4 1.93337 -0.31044 102(v),104(v),57(v) 55. LP ( 3)Br 4 1.81224 -0.31264 103(v),60(v) 56. RY*( 1) B 1 0.02311 0.46813 57. RY*( 2) B 1 0.02311 0.46813 58. RY*( 3) B 1 0.00461 1.28902 59. RY*( 4) B 1 0.00400 0.54285 60. RY*( 5) B 1 0.00190 1.29604 61. RY*( 6) B 1 0.00179 1.54730 62. RY*( 7) B 1 0.00179 1.54730 63. RY*( 8) B 1 0.00007 0.42006 64. RY*( 9) B 1 0.00003 1.93164 65. RY*( 10) B 1 0.00000 2.90042 66. RY*( 1)Br 2 0.00105 0.94921 67. RY*( 2)Br 2 0.00092 0.54080 68. RY*( 3)Br 2 0.00066 0.47570 69. RY*( 4)Br 2 0.00021 0.95812 70. RY*( 5)Br 2 0.00012 0.45336 71. RY*( 6)Br 2 0.00008 0.77881 72. RY*( 7)Br 2 0.00005 0.75134 73. RY*( 8)Br 2 0.00001 1.02061 74. RY*( 9)Br 2 0.00001 1.31397 75. RY*( 10)Br 2 0.00001 0.58343 76. RY*( 11)Br 2 0.00000 28.72525 77. RY*( 12)Br 2 0.00000 51.78827 78. RY*( 1)Br 3 0.00105 0.94921 79. RY*( 2)Br 3 0.00092 0.54080 80. RY*( 3)Br 3 0.00065 0.47582 81. RY*( 4)Br 3 0.00021 0.95812 82. RY*( 5)Br 3 0.00012 0.45336 83. RY*( 6)Br 3 0.00008 0.77881 84. RY*( 7)Br 3 0.00005 0.75134 85. RY*( 8)Br 3 0.00001 1.01133 86. RY*( 9)Br 3 0.00001 0.58343 87. RY*( 10)Br 3 0.00000 28.72470 88. RY*( 11)Br 3 0.00001 1.31988 89. RY*( 12)Br 3 0.00000 51.79220 90. RY*( 1)Br 4 0.00105 0.94921 91. RY*( 2)Br 4 0.00092 0.54080 92. RY*( 3)Br 4 0.00065 0.47582 93. RY*( 4)Br 4 0.00021 0.95812 94. RY*( 5)Br 4 0.00012 0.45336 95. RY*( 6)Br 4 0.00008 0.77881 96. RY*( 7)Br 4 0.00005 0.75134 97. RY*( 8)Br 4 0.00001 1.01133 98. RY*( 9)Br 4 0.00001 0.58343 99. RY*( 10)Br 4 0.00000 28.72470 100. RY*( 11)Br 4 0.00001 1.31988 101. RY*( 12)Br 4 0.00000 51.79220 102. BD*( 1) B 1 -Br 2 0.06837 0.12410 103. BD*( 2) B 1 -Br 2 0.36786 -0.10220 58(g),68(g),80(v),92(v) 75(g) 104. BD*( 1) B 1 -Br 3 0.06837 0.12410 105. BD*( 1) B 1 -Br 4 0.06837 0.12410 ------------------------------- Total Lewis 109.35732 ( 99.4157%) Valence non-Lewis 0.57297 ( 0.5209%) Rydberg non-Lewis 0.06972 ( 0.0634%) ------------------------------- Total unit 1 110.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-CX1-132-1-1\FOpt\RB3LYP\6-31G(d,p)\B1Br3\SCAN-USER-1\10-May-2 018\0\\# opt freq b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral= grid=ultrafine\\JR_BBr3_OptFreq_1\\0,1\B,-0.5373831564,-0.0934579432,0 .\Br,-1.4889101495,1.5546351574,0.\Br,1.3656708331,-0.0934579451,0.\Br ,-1.4889101527,-1.7415510419,0.\\Version=ES64L-G09RevD.01\State=1-A1'\ HF=-7740.0764833\RMSD=1.848e-09\RMSF=5.384e-05\Dipole=0.,0.,0.\Quadrup ole=0.0453931,0.0453931,-0.0907862,0.,0.,0.\PG=D03H [O(B1),3C2(Br1)]\\ @ FRICTION IS A DRAG, AND ENTROPY AIN'T WHAT IT USED TO BE. Job cpu time: 0 days 0 hours 1 minutes 16.9 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu May 10 10:30:25 2018. 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=-5,75=-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=2,8=2,9=2,10=2,18=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: "chk.chk" ----------------- JR_BBr3_OptFreq_1 ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. B,0,-0.5373831564,-0.0934579432,0. Br,0,-1.4889101495,1.5546351574,0. Br,0,1.3656708331,-0.0934579451,0. Br,0,-1.4889101527,-1.7415510419,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9031 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.9031 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.9031 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 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 5 0 -0.537383 -0.093458 0.000000 2 35 0 -1.488910 1.554635 0.000000 3 35 0 1.365671 -0.093458 0.000000 4 35 0 -1.488910 -1.741551 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.903054 0.000000 3 Br 1.903054 3.296186 0.000000 4 Br 1.903054 3.296186 3.296186 0.000000 Stoichiometry BBr3 Framework group D3H[O(B),3C2(Br)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 35 0 0.000000 1.903054 0.000000 3 35 0 1.648093 -0.951527 0.000000 4 35 0 -1.648093 -0.951527 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1788154 1.1788154 0.5894077 Standard basis: 6-31G(d,p) (6D, 7F) There are 46 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 31 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 31 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 105 basis functions, 277 primitive gaussians, 105 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 735.9782020623 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 105 RedAO= T EigKep= 7.30D-04 NBF= 46 11 31 17 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 46 11 31 17 Initial guess from the checkpoint file: "chk.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 (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E") (E") (A2") (A2') (E') (E') (E') (E') (A1') (A1') (E') (E') (A1') (E") (E") (A2") (A2') (E') (E') (E') (E') (A1') (A2") (E") (E") (E') (E') (A2') (A1") (E") (E") (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A1') (E') (E') (E') (E') (A1') (E") (E") (A2") (E") (E") (A1') (E') (E') (A2') (A1") (A2") (E') (E') (E") (E") (E') (E') (A1') (A2') (A2") (A1') (E') (E') (E') (E') (E") (E") (A1') (E') (E') (E') (E') (A1') (A1') (A1') (E') (E') (A1') (E') (E') Keep R1 ints in memory in symmetry-blocked form, NReq=19635524. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7740.07648327 A.U. after 1 cycles NFock= 1 Conv=0.42D-09 -V/T= 2.0062 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 105 NBasis= 105 NAE= 55 NBE= 55 NFC= 0 NFV= 0 NROrb= 105 NOA= 55 NOB= 55 NVA= 50 NVB= 50 **** Warning!!: The largest alpha MO coefficient is 0.16151740D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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=1111 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=19584840. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 3.06D-14 1.11D-08 XBig12= 7.81D+01 5.81D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 3.06D-14 1.11D-08 XBig12= 7.19D+00 7.61D-01. 9 vectors produced by pass 2 Test12= 3.06D-14 1.11D-08 XBig12= 4.93D-01 2.16D-01. 9 vectors produced by pass 3 Test12= 3.06D-14 1.11D-08 XBig12= 1.25D-02 2.78D-02. 9 vectors produced by pass 4 Test12= 3.06D-14 1.11D-08 XBig12= 1.31D-04 3.03D-03. 8 vectors produced by pass 5 Test12= 3.06D-14 1.11D-08 XBig12= 8.46D-07 2.22D-04. 8 vectors produced by pass 6 Test12= 3.06D-14 1.11D-08 XBig12= 1.18D-09 1.03D-05. 3 vectors produced by pass 7 Test12= 3.06D-14 1.11D-08 XBig12= 1.64D-12 3.24D-07. 1 vectors produced by pass 8 Test12= 3.06D-14 1.11D-08 XBig12= 3.19D-15 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 65 with 9 vectors. Isotropic polarizability for W= 0.000000 60.92 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 (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E") (E") (A2") (A2') (E') (E') (E') (E') (A1') (A1') (E') (E') (A1') (E") (E") (A2") (A2') (E') (E') (E') (E') (A1') (A2") (E") (E") (E') (E') (A2') (A1") (E") (E") (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A1') (E') (E') (E') (E') (A1') (E") (E") (A2") (E") (E") (A1') (E') (E') (A2') (A1") (A2") (E') (E') (E") (E") (E') (E') (A1') (A2') (A2") (A1') (E') (E') (E') (E') (E") (E") (A1') (E') (E') (E') (E') (A1') (A1') (A1') (E') (E') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -482.93087-482.93087-482.93073 -61.89411 -61.89411 Alpha occ. eigenvalues -- -61.89274 -56.41344 -56.41344 -56.41324 -56.41100 Alpha occ. eigenvalues -- -56.41100 -56.41098 -56.41048 -56.41025 -56.41025 Alpha occ. eigenvalues -- -8.60578 -8.60578 -8.60537 -6.90144 -6.55671 Alpha occ. eigenvalues -- -6.55671 -6.55670 -6.54930 -6.54930 -6.54929 Alpha occ. eigenvalues -- -6.54678 -6.54676 -6.54676 -2.67329 -2.67329 Alpha occ. eigenvalues -- -2.67328 -2.67142 -2.67141 -2.67141 -2.66942 Alpha occ. eigenvalues -- -2.66942 -2.66941 -2.66348 -2.66348 -2.66348 Alpha occ. eigenvalues -- -2.66334 -2.66334 -2.66334 -0.83164 -0.78618 Alpha occ. eigenvalues -- -0.78618 -0.50560 -0.42024 -0.42024 -0.37314 Alpha occ. eigenvalues -- -0.31821 -0.31821 -0.31372 -0.31372 -0.28751 Alpha virt. eigenvalues -- -0.07442 0.00927 0.07878 0.07878 0.19483 Alpha virt. eigenvalues -- 0.25902 0.25902 0.34589 0.34589 0.38376 Alpha virt. eigenvalues -- 0.39621 0.39621 0.40471 0.43404 0.43404 Alpha virt. eigenvalues -- 0.43662 0.43747 0.43747 0.44735 0.46686 Alpha virt. eigenvalues -- 0.47577 0.48054 0.48054 0.53577 0.53577 Alpha virt. eigenvalues -- 0.59823 0.59823 0.69008 0.69165 0.72527 Alpha virt. eigenvalues -- 0.82188 0.84987 0.84987 0.98491 0.98491 Alpha virt. eigenvalues -- 1.38417 1.38417 1.55076 1.58911 1.58911 Alpha virt. eigenvalues -- 1.63216 1.63216 1.65238 3.33784 8.56244 Alpha virt. eigenvalues -- 8.62998 8.62998 72.07455 73.87617 73.87617 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.530476 0.378852 0.378852 0.378852 2 Br 0.378852 34.861026 -0.064444 -0.064444 3 Br 0.378852 -0.064444 34.861026 -0.064444 4 Br 0.378852 -0.064444 -0.064444 34.861026 Mulliken charges: 1 1 B 0.332967 2 Br -0.110989 3 Br -0.110989 4 Br -0.110989 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.332967 2 Br -0.110989 3 Br -0.110989 4 Br -0.110989 APT charges: 1 1 B 1.204722 2 Br -0.401574 3 Br -0.401574 4 Br -0.401574 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B 1.204722 2 Br -0.401574 3 Br -0.401574 4 Br -0.401574 Electronic spatial extent (au): = 1489.3530 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.8451 YY= -58.8451 ZZ= -59.0283 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0611 YY= 0.0611 ZZ= -0.1221 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 6.5391 ZZZ= 0.0000 XYY= 0.0000 XXY= -6.5391 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -618.8853 YYYY= -618.8853 ZZZZ= -66.1322 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -206.2951 XXZZ= -119.3718 YYZZ= -119.3718 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.359782020623D+02 E-N=-1.992924432016D+04 KE= 7.692750328297D+03 Symmetry A1 KE= 4.047314080952D+03 Symmetry A2 KE= 4.200043234265D+02 Symmetry B1 KE= 2.515094274819D+03 Symmetry B2 KE= 7.103376490998D+02 Exact polarizability: 73.192 0.000 73.193 0.000 0.000 36.378 Approx polarizability: 119.213 0.000 119.213 0.000 0.000 61.773 ******************************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: JR_BBr3_OptFreq_1 Storage needed: 33759 in NPA, 44461 in NBO ( 917503888 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99982 -6.86066 2 B 1 S Val( 2S) 0.86679 -0.29892 3 B 1 S Ryd( 3S) 0.00397 0.55393 4 B 1 S Ryd( 4S) 0.00001 3.28970 5 B 1 px Val( 2p) 0.74858 -0.18288 6 B 1 px Ryd( 3p) 0.02154 0.44878 7 B 1 py Val( 2p) 0.74858 -0.18288 8 B 1 py Ryd( 3p) 0.02154 0.44878 9 B 1 pz Val( 2p) 0.55547 -0.14378 10 B 1 pz Ryd( 3p) 0.00213 0.41967 11 B 1 dxy Ryd( 3d) 0.00333 1.57638 12 B 1 dxz Ryd( 3d) 0.00190 1.29604 13 B 1 dyz Ryd( 3d) 0.00190 1.29604 14 B 1 dx2y2 Ryd( 3d) 0.00333 1.57638 15 B 1 dz2 Ryd( 3d) 0.00125 1.53223 16 Br 2 S Cor( 1S) 2.00000 -476.74581 17 Br 2 S Cor( 2S) 1.99994 -64.37485 18 Br 2 S Cor( 3S) 1.99952 -11.73788 19 Br 2 S Val( 4S) 1.81989 -1.18729 20 Br 2 S Ryd( 5S) 0.00172 0.42770 21 Br 2 S Ryd( 6S) 0.00010 1.48933 22 Br 2 S Ryd( 8S) 0.00000 51.96890 23 Br 2 S Ryd( 7S) 0.00000 28.92781 24 Br 2 px Cor( 2p) 2.00000 -56.40987 25 Br 2 px Cor( 3p) 1.99997 -6.53727 26 Br 2 px Val( 4p) 1.93245 -0.31053 27 Br 2 px Ryd( 5p) 0.00079 0.53654 28 Br 2 py Cor( 2p) 1.99998 -56.41224 29 Br 2 py Cor( 3p) 1.99966 -6.54408 30 Br 2 py Val( 4p) 1.43382 -0.29991 31 Br 2 py Ryd( 5p) 0.00199 0.88623 32 Br 2 pz Cor( 2p) 2.00000 -56.41058 33 Br 2 pz Cor( 3p) 1.99995 -6.53981 34 Br 2 pz Val( 4p) 1.80982 -0.31274 35 Br 2 pz Ryd( 5p) 0.00074 0.50841 36 Br 2 dxy Cor( 3d) 1.99992 -2.66926 37 Br 2 dxy Ryd( 4d) 0.00112 0.78309 38 Br 2 dxz Cor( 3d) 2.00000 -2.66348 39 Br 2 dxz Ryd( 4d) 0.00012 0.45336 40 Br 2 dyz Cor( 3d) 1.99991 -2.67127 41 Br 2 dyz Ryd( 4d) 0.00234 0.55094 42 Br 2 dx2y2 Cor( 3d) 1.99987 -2.66943 43 Br 2 dx2y2 Ryd( 4d) 0.00243 1.07584 44 Br 2 dz2 Cor( 3d) 1.99996 -2.66680 45 Br 2 dz2 Ryd( 4d) 0.00061 0.74028 46 Br 3 S Cor( 1S) 2.00000 -476.74581 47 Br 3 S Cor( 2S) 1.99994 -64.37485 48 Br 3 S Cor( 3S) 1.99952 -11.73788 49 Br 3 S Val( 4S) 1.81989 -1.18729 50 Br 3 S Ryd( 5S) 0.00172 0.42770 51 Br 3 S Ryd( 6S) 0.00010 1.48933 52 Br 3 S Ryd( 8S) 0.00000 51.96890 53 Br 3 S Ryd( 7S) 0.00000 28.92781 54 Br 3 px Cor( 2p) 1.99998 -56.41164 55 Br 3 px Cor( 3p) 1.99974 -6.54238 56 Br 3 px Val( 4p) 1.55848 -0.30256 57 Br 3 px Ryd( 5p) 0.00169 0.79881 58 Br 3 py Cor( 2p) 1.99999 -56.41046 59 Br 3 py Cor( 3p) 1.99990 -6.53898 60 Br 3 py Val( 4p) 1.80779 -0.30788 61 Br 3 py Ryd( 5p) 0.00109 0.62396 62 Br 3 pz Cor( 2p) 2.00000 -56.41058 63 Br 3 pz Cor( 3p) 1.99995 -6.53981 64 Br 3 pz Val( 4p) 1.80982 -0.31274 65 Br 3 pz Ryd( 5p) 0.00074 0.50841 66 Br 3 dxy Cor( 3d) 1.99988 -2.66939 67 Br 3 dxy Ryd( 4d) 0.00210 1.00265 68 Br 3 dxz Cor( 3d) 1.99994 -2.66933 69 Br 3 dxz Ryd( 4d) 0.00178 0.52654 70 Br 3 dyz Cor( 3d) 1.99998 -2.66543 71 Br 3 dyz Ryd( 4d) 0.00067 0.47775 72 Br 3 dx2y2 Cor( 3d) 1.99991 -2.66931 73 Br 3 dx2y2 Ryd( 4d) 0.00145 0.85628 74 Br 3 dz2 Cor( 3d) 1.99996 -2.66680 75 Br 3 dz2 Ryd( 4d) 0.00061 0.74028 76 Br 4 S Cor( 1S) 2.00000 -476.74581 77 Br 4 S Cor( 2S) 1.99994 -64.37485 78 Br 4 S Cor( 3S) 1.99952 -11.73788 79 Br 4 S Val( 4S) 1.81989 -1.18729 80 Br 4 S Ryd( 5S) 0.00172 0.42770 81 Br 4 S Ryd( 6S) 0.00010 1.48933 82 Br 4 S Ryd( 8S) 0.00000 51.96890 83 Br 4 S Ryd( 7S) 0.00000 28.92781 84 Br 4 px Cor( 2p) 1.99998 -56.41164 85 Br 4 px Cor( 3p) 1.99974 -6.54238 86 Br 4 px Val( 4p) 1.55848 -0.30256 87 Br 4 px Ryd( 5p) 0.00169 0.79881 88 Br 4 py Cor( 2p) 1.99999 -56.41046 89 Br 4 py Cor( 3p) 1.99990 -6.53898 90 Br 4 py Val( 4p) 1.80779 -0.30788 91 Br 4 py Ryd( 5p) 0.00109 0.62396 92 Br 4 pz Cor( 2p) 2.00000 -56.41058 93 Br 4 pz Cor( 3p) 1.99995 -6.53981 94 Br 4 pz Val( 4p) 1.80982 -0.31274 95 Br 4 pz Ryd( 5p) 0.00074 0.50841 96 Br 4 dxy Cor( 3d) 1.99988 -2.66939 97 Br 4 dxy Ryd( 4d) 0.00210 1.00265 98 Br 4 dxz Cor( 3d) 1.99994 -2.66933 99 Br 4 dxz Ryd( 4d) 0.00178 0.52654 100 Br 4 dyz Cor( 3d) 1.99998 -2.66543 101 Br 4 dyz Ryd( 4d) 0.00067 0.47775 102 Br 4 dx2y2 Cor( 3d) 1.99991 -2.66931 103 Br 4 dx2y2 Ryd( 4d) 0.00145 0.85628 104 Br 4 dz2 Cor( 3d) 1.99996 -2.66680 105 Br 4 dz2 Ryd( 4d) 0.00061 0.74028 WARNING: Population inversion found on atom Br 2 Population inversion found on atom Br 3 Population inversion found on atom Br 4 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.01986 1.99982 2.91942 0.06090 4.98014 Br 2 -0.00662 27.99869 6.99597 0.01197 35.00662 Br 3 -0.00662 27.99869 6.99597 0.01197 35.00662 Br 4 -0.00662 27.99869 6.99597 0.01197 35.00662 ======================================================================= * Total * 0.00000 85.99588 23.90732 0.09680 110.00000 Natural Population -------------------------------------------------------- Core 85.99588 ( 99.9952% of 86) Valence 23.90732 ( 99.6138% of 24) Natural Minimal Basis 109.90320 ( 99.9120% of 110) Natural Rydberg Basis 0.09680 ( 0.0880% of 110) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.87)2p( 2.05)3p( 0.05)3d( 0.01) Br 2 [core]4S( 1.82)4p( 5.18)4d( 0.01) Br 3 [core]4S( 1.82)4p( 5.18)4d( 0.01) Br 4 [core]4S( 1.82)4p( 5.18)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) 1.90 109.35732 0.64268 43 4 0 8 2 1 0.26 2(2) 1.90 109.35732 0.64268 43 4 0 8 2 1 0.26 3(1) 1.80 109.17038 0.82962 43 3 0 9 0 1 0.26 4(2) 1.80 109.17038 0.82962 43 3 0 9 0 1 0.26 5(1) 1.70 109.17038 0.82962 43 3 0 9 0 1 0.26 6(2) 1.70 109.17038 0.82962 43 3 0 9 0 1 0.26 7(1) 1.60 109.17038 0.82962 43 3 0 9 0 1 0.26 8(2) 1.60 109.17038 0.82962 43 3 0 9 0 1 0.26 9(1) 1.50 109.17038 0.82962 43 3 0 9 0 1 0.26 10(2) 1.50 109.17038 0.82962 43 3 0 9 0 1 0.26 11(1) 1.90 109.35732 0.64268 43 4 0 8 2 1 0.26 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 85.99586 ( 99.995% of 86) Valence Lewis 23.36146 ( 97.339% of 24) ================== ============================ Total Lewis 109.35732 ( 99.416% of 110) ----------------------------------------------------- Valence non-Lewis 0.57297 ( 0.521% of 110) Rydberg non-Lewis 0.06972 ( 0.063% of 110) ================== ============================ Total non-Lewis 0.64268 ( 0.584% of 110) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99577) BD ( 1) B 1 -Br 2 ( 37.36%) 0.6112* B 1 s( 33.29%)p 2.00( 66.52%)d 0.01( 0.19%) 0.0000 -0.5769 -0.0029 0.0000 0.0000 0.0000 -0.8143 -0.0463 0.0000 0.0000 0.0000 0.0000 0.0000 0.0381 0.0215 ( 62.64%) 0.7915*Br 2 s( 23.12%)p 3.32( 76.68%)d 0.01( 0.20%) 0.0000 0.0000 0.0000 -0.4798 0.0317 -0.0024 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8749 0.0361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0401 0.0000 0.0203 2. (1.99577) BD ( 1) B 1 -Br 3 ( 37.36%) 0.6112* B 1 s( 33.29%)p 2.00( 66.52%)d 0.01( 0.19%) 0.0000 0.5769 0.0029 0.0000 0.7052 0.0401 -0.4071 -0.0232 0.0000 0.0000 -0.0330 0.0000 0.0000 0.0191 -0.0215 ( 62.64%) 0.7915*Br 3 s( 23.12%)p 3.32( 76.68%)d 0.01( 0.20%) 0.0000 0.0000 0.0000 0.4798 -0.0317 0.0024 -0.0002 0.0000 0.0000 0.0000 -0.7577 -0.0313 0.0000 0.0000 0.4375 0.0181 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0347 0.0000 0.0000 0.0000 0.0000 0.0000 0.0201 0.0000 -0.0203 3. (1.99577) BD ( 1) B 1 -Br 4 ( 37.36%) 0.6112* B 1 s( 33.29%)p 2.00( 66.52%)d 0.01( 0.19%) 0.0000 0.5769 0.0029 0.0000 -0.7052 -0.0401 -0.4071 -0.0232 0.0000 0.0000 0.0330 0.0000 0.0000 0.0191 -0.0215 ( 62.64%) 0.7915*Br 4 s( 23.12%)p 3.32( 76.68%)d 0.01( 0.20%) 0.0000 0.0000 0.0000 0.4798 -0.0317 0.0024 -0.0002 0.0000 0.0000 0.0000 0.7577 0.0313 0.0000 0.0000 0.4375 0.0181 0.0000 0.0000 0.0000 0.0000 0.0000 0.0347 0.0000 0.0000 0.0000 0.0000 0.0000 0.0201 0.0000 -0.0203 4. (1.99918) BD ( 2) B 1 -Br 4 ( 11.46%) 0.3385* B 1 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9957 -0.0605 0.0000 -0.0605 -0.0349 0.0000 0.0000 ( 88.54%) 0.9410*Br 4 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0091 0.0000 0.0000 0.0000 0.0312 0.0000 0.0180 0.0000 0.0000 0.0000 0.0000 5. (1.99982) CR ( 1) B 1 s(100.00%) 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 6. (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 7. (1.99994) 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 8. (1.99951) CR ( 3)Br 2 s(100.00%)p 0.00( 0.00%) 0.0000 0.0000 1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 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 10. (1.99997) 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 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99998) 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 12. (1.99966) CR ( 7)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (2.00000) CR ( 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 14. (1.99995) CR ( 9)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99992) 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 -0.0006 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 16. (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 17. (1.99991) 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 18. (1.99987) CR (13)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 1.0000 0.0000 0.0000 0.0000 19. (1.99996) 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 20. (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 21. (1.99994) 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 22. (1.99951) CR ( 3)Br 3 s(100.00%)p 0.00( 0.00%) 0.0000 0.0000 1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 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 23. (1.99998) 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 24. (1.99974) CR ( 5)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0002 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99999) 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 26. (1.99989) CR ( 7)Br 3 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 0.0002 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 27. (2.00000) CR ( 8)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 28. (1.99995) CR ( 9)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 29. (1.99988) CR (10)Br 3 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 -0.0002 0.0000 0.0000 0.0000 -0.0002 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 30. (1.99994) 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 31. (1.99998) 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 32. (1.99991) 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 -0.0002 0.0000 0.0000 0.0000 -0.0004 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 33. (1.99996) 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 34. (2.00000) CR ( 1)Br 4 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 35. (1.99994) CR ( 2)Br 4 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 36. (1.99951) CR ( 3)Br 4 s(100.00%)p 0.00( 0.00%) 0.0000 0.0000 1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 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 37. (1.99998) CR ( 4)Br 4 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 38. (1.99974) CR ( 5)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.99999) CR ( 6)Br 4 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 40. (1.99989) CR ( 7)Br 4 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 -0.0002 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 41. (2.00000) CR ( 8)Br 4 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 42. (1.99995) CR ( 9)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. (1.99988) CR (10)Br 4 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 -0.0002 0.0000 0.0000 0.0000 0.0002 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 44. (1.99994) CR (11)Br 4 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 45. (1.99998) CR (12)Br 4 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 46. (1.99991) CR (13)Br 4 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 0.0002 0.0000 0.0000 0.0000 -0.0004 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 47. (1.99996) CR (14)Br 4 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 48. (1.98346) LP ( 1)Br 2 s( 76.95%)p 0.30( 23.04%)d 0.00( 0.01%) 0.0000 -0.0001 -0.0006 0.8772 0.0102 -0.0012 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.4800 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0058 0.0000 0.0047 49. (1.93337) LP ( 2)Br 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.9998 -0.0117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 -0.0184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. (1.81224) LP ( 3)Br 2 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0116 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0347 0.0000 0.0000 0.0000 0.0000 51. (1.98346) LP ( 1)Br 3 s( 76.95%)p 0.30( 23.04%)d 0.00( 0.01%) 0.0000 -0.0001 -0.0006 0.8772 0.0102 -0.0012 0.0001 0.0000 0.0000 0.0005 0.4157 0.0055 0.0000 -0.0003 -0.2400 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0001 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0029 0.0000 0.0047 52. (1.93337) LP ( 2)Br 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.4999 -0.0058 0.0000 -0.0001 0.8658 -0.0101 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0092 0.0000 0.0000 0.0000 0.0000 0.0005 -0.0159 0.0000 0.0000 53. (1.81224) LP ( 3)Br 3 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0116 0.0000 0.0000 0.0000 -0.0300 0.0000 0.0173 0.0000 0.0000 0.0000 0.0000 54. (1.98346) LP ( 1)Br 4 s( 76.95%)p 0.30( 23.04%)d 0.00( 0.01%) 0.0000 -0.0001 -0.0006 0.8772 0.0102 -0.0012 0.0001 0.0000 0.0000 -0.0005 -0.4157 -0.0055 0.0000 -0.0003 -0.2400 -0.0032 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0029 0.0000 0.0047 55. (1.93337) LP ( 2)Br 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.4999 0.0058 0.0000 -0.0001 0.8658 -0.0101 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0092 0.0000 0.0000 0.0000 0.0000 0.0005 -0.0159 0.0000 0.0000 56. (0.02311) RY*( 1) B 1 s( 0.00%)p 1.00( 94.68%)d 0.06( 5.32%) 0.0000 0.0000 0.0000 0.0000 -0.0660 0.9708 0.0000 0.0000 0.0000 0.0000 -0.2307 0.0000 0.0000 0.0000 0.0000 57. (0.02311) RY*( 2) B 1 s( 0.00%)p 1.00( 94.68%)d 0.06( 5.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0660 0.9708 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2307 0.0000 58. (0.00461) RY*( 3) B 1 s( 0.00%)p 1.00( 0.49%)d99.99( 99.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0697 -0.0043 0.0000 0.8639 0.4988 0.0000 0.0000 59. (0.00400) RY*( 4) B 1 s( 99.80%)p 0.00( 0.00%)d 0.00( 0.20%) 0.0000 -0.0033 0.9990 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0447 60. (0.00190) RY*( 5) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5000 0.8660 0.0000 0.0000 61. (0.00179) RY*( 6) B 1 s( 0.00%)p 1.00( 5.54%)d17.05( 94.46%) 0.0000 0.0000 0.0000 0.0000 0.0322 0.2332 0.0000 0.0000 0.0000 0.0000 0.9719 0.0000 0.0000 0.0000 0.0000 62. (0.00179) RY*( 7) B 1 s( 0.00%)p 1.00( 5.54%)d17.05( 94.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0322 0.2332 0.0000 0.0000 0.0000 0.0000 0.0000 0.9719 0.0000 63. (0.00007) RY*( 8) B 1 s( 0.00%)p 1.00(100.00%) 64. (0.00003) RY*( 9) B 1 s( 22.50%)p 0.00( 0.00%)d 3.44( 77.50%) 65. (0.00000) RY*(10) B 1 s( 77.84%)p 0.00( 0.00%)d 0.28( 22.16%) 66. (0.00105) RY*( 1)Br 2 s( 46.26%)p 0.90( 41.71%)d 0.26( 12.04%) 0.0000 0.0000 0.0000 0.0093 0.6412 0.2256 -0.0215 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0379 0.6447 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2561 0.0000 0.2340 67. (0.00092) RY*( 2)Br 2 s( 0.00%)p 1.00( 53.31%)d 0.88( 46.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0040 0.7301 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6833 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. (0.00065) RY*( 3)Br 2 s( 0.00%)p 1.00( 76.20%)d 0.31( 23.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0068 0.8729 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4879 0.0000 0.0000 0.0000 0.0000 69. (0.00021) RY*( 4)Br 2 s( 11.81%)p 0.96( 11.29%)d 6.51( 76.91%) 0.0000 0.0000 0.0000 -0.0174 -0.0113 0.3318 0.0863 -0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0500 -0.3323 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8344 0.0000 -0.2699 70. (0.00012) RY*( 5)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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 71. (0.00008) RY*( 6)Br 2 s( 0.00%)p 1.00( 46.73%)d 1.14( 53.27%) 72. (0.00005) RY*( 7)Br 2 s( 11.65%)p 3.06( 35.62%)d 4.53( 52.73%) 73. (0.00001) RY*( 8)Br 2 s( 50.64%)p 0.23( 11.53%)d 0.75( 37.83%) 74. (0.00000) RY*( 9)Br 2 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 75. (0.00001) RY*(10)Br 2 s( 0.00%)p 1.00( 23.92%)d 3.18( 76.08%) 76. (0.00001) RY*(11)Br 2 s( 81.78%)p 0.00( 0.11%)d 0.22( 18.11%) 77. (0.00000) RY*(12)Br 2 s( 97.89%)p 0.00( 0.03%)d 0.02( 2.08%) 78. (0.00105) RY*( 1)Br 3 s( 46.26%)p 0.90( 41.71%)d 0.26( 12.04%) 0.0000 0.0000 0.0000 0.0093 0.6412 0.2256 -0.0215 0.0012 0.0000 0.0000 -0.0328 0.5583 0.0000 0.0000 0.0189 -0.3223 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2218 0.0000 0.0000 0.0000 0.0000 0.0000 0.1281 0.0000 0.2340 79. (0.00092) RY*( 2)Br 3 s( 0.00%)p 1.00( 53.31%)d 0.88( 46.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0020 0.3650 0.0000 0.0000 -0.0035 0.6323 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3417 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5918 0.0000 0.0000 80. (0.00065) RY*( 3)Br 3 s( 0.00%)p 1.00( 76.20%)d 0.31( 23.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0068 0.8729 0.0000 0.0000 0.0000 -0.4225 0.0000 0.2439 0.0000 0.0000 0.0000 0.0000 81. (0.00021) RY*( 4)Br 3 s( 11.81%)p 0.96( 11.29%)d 6.51( 76.91%) 0.0000 0.0000 0.0000 -0.0174 -0.0113 0.3318 0.0863 -0.0107 0.0000 0.0000 0.0433 -0.2877 0.0000 0.0000 -0.0250 0.1661 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7226 0.0000 0.0000 0.0000 0.0000 0.0000 0.4172 0.0000 -0.2699 82. (0.00012) RY*( 5)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 0.5000 0.0000 0.8660 0.0000 0.0000 0.0000 0.0000 83. (0.00008) RY*( 6)Br 3 s( 0.00%)p 1.00( 46.73%)d 1.14( 53.27%) 84. (0.00005) RY*( 7)Br 3 s( 11.65%)p 3.06( 35.62%)d 4.53( 52.73%) 85. (0.00001) RY*( 8)Br 3 s( 44.64%)p 0.26( 11.45%)d 0.98( 43.91%) 86. (0.00001) RY*( 9)Br 3 s( 0.00%)p 1.00( 23.92%)d 3.18( 76.08%) 87. (0.00000) RY*(10)Br 3 s( 99.92%)p 0.00( 0.00%)d 0.00( 0.08%) 88. (0.00001) RY*(11)Br 3 s( 88.13%)p 0.00( 0.22%)d 0.13( 11.65%) 89. (0.00000) RY*(12)Br 3 s( 97.52%)p 0.00( 0.00%)d 0.03( 2.48%) 90. (0.00105) RY*( 1)Br 4 s( 46.26%)p 0.90( 41.71%)d 0.26( 12.04%) 0.0000 0.0000 0.0000 0.0093 0.6412 0.2256 -0.0215 0.0012 0.0000 0.0000 0.0328 -0.5583 0.0000 0.0000 0.0189 -0.3223 0.0000 0.0000 0.0000 0.0000 0.0000 0.2218 0.0000 0.0000 0.0000 0.0000 0.0000 0.1281 0.0000 0.2340 91. (0.00092) RY*( 2)Br 4 s( 0.00%)p 1.00( 53.31%)d 0.88( 46.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0020 -0.3650 0.0000 0.0000 -0.0035 0.6323 0.0000 0.0000 0.0000 0.0000 0.0000 0.3417 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5918 0.0000 0.0000 92. (0.00066) RY*( 3)Br 4 s( 0.00%)p 1.00( 76.21%)d 0.31( 23.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0097 0.8729 0.0000 0.0000 0.0000 0.4224 0.0000 0.2439 0.0000 0.0000 0.0000 0.0000 93. (0.00021) RY*( 4)Br 4 s( 11.81%)p 0.96( 11.29%)d 6.51( 76.91%) 0.0000 0.0000 0.0000 -0.0174 -0.0113 0.3318 0.0863 -0.0107 0.0000 0.0000 -0.0433 0.2877 0.0000 0.0000 -0.0250 0.1661 0.0000 0.0000 0.0000 0.0000 0.0000 0.7226 0.0000 0.0000 0.0000 0.0000 0.0000 0.4172 0.0000 -0.2699 94. (0.00012) RY*( 5)Br 4 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 -0.5000 0.0000 0.8660 0.0000 0.0000 0.0000 0.0000 95. (0.00008) RY*( 6)Br 4 s( 0.00%)p 1.00( 46.73%)d 1.14( 53.27%) 96. (0.00005) RY*( 7)Br 4 s( 11.65%)p 3.06( 35.62%)d 4.53( 52.73%) 97. (0.00001) RY*( 8)Br 4 s( 75.82%)p 0.09( 7.07%)d 0.23( 17.10%) 98. (0.00001) RY*( 9)Br 4 s( 0.00%)p 1.00( 23.92%)d 3.18( 76.08%) 99. (0.00001) RY*(10)Br 4 s( 56.13%)p 0.08( 4.52%)d 0.70( 39.35%) 100. (0.00000) RY*(11)Br 4 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 101. (0.00000) RY*(12)Br 4 s( 98.36%)p 0.00( 0.07%)d 0.02( 1.57%) 102. (0.06837) BD*( 1) B 1 -Br 2 ( 62.64%) 0.7915* B 1 s( 33.29%)p 2.00( 66.52%)d 0.01( 0.19%) 0.0000 -0.5769 -0.0029 0.0000 0.0000 0.0000 -0.8143 -0.0463 0.0000 0.0000 0.0000 0.0000 0.0000 0.0381 0.0215 ( 37.36%) -0.6112*Br 2 s( 23.12%)p 3.32( 76.68%)d 0.01( 0.20%) 0.0000 0.0000 0.0000 -0.4798 0.0317 -0.0024 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8749 0.0361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0401 0.0000 0.0203 103. (0.06837) BD*( 1) B 1 -Br 3 ( 62.64%) 0.7915* B 1 s( 33.29%)p 2.00( 66.52%)d 0.01( 0.19%) 0.0000 0.5769 0.0029 0.0000 0.7052 0.0401 -0.4071 -0.0232 0.0000 0.0000 -0.0330 0.0000 0.0000 0.0191 -0.0215 ( 37.36%) -0.6112*Br 3 s( 23.12%)p 3.32( 76.68%)d 0.01( 0.20%) 0.0000 0.0000 0.0000 0.4798 -0.0317 0.0024 -0.0002 0.0000 0.0000 0.0000 -0.7577 -0.0313 0.0000 0.0000 0.4375 0.0181 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0347 0.0000 0.0000 0.0000 0.0000 0.0000 0.0201 0.0000 -0.0203 104. (0.06837) BD*( 1) B 1 -Br 4 ( 62.64%) 0.7915* B 1 s( 33.29%)p 2.00( 66.52%)d 0.01( 0.19%) 0.0000 0.5769 0.0029 0.0000 -0.7052 -0.0401 -0.4071 -0.0232 0.0000 0.0000 0.0330 0.0000 0.0000 0.0191 -0.0215 ( 37.36%) -0.6112*Br 4 s( 23.12%)p 3.32( 76.68%)d 0.01( 0.20%) 0.0000 0.0000 0.0000 0.4798 -0.0317 0.0024 -0.0002 0.0000 0.0000 0.0000 0.7577 0.0313 0.0000 0.0000 0.4375 0.0181 0.0000 0.0000 0.0000 0.0000 0.0000 0.0347 0.0000 0.0000 0.0000 0.0000 0.0000 0.0201 0.0000 -0.0203 105. (0.36786) BD*( 2) B 1 -Br 4 ( 88.54%) 0.9410* B 1 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9957 -0.0605 0.0000 -0.0605 -0.0349 0.0000 0.0000 ( 11.46%) -0.3385*Br 4 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0091 0.0000 0.0000 0.0000 0.0312 0.0000 0.0180 0.0000 0.0000 0.0000 0.0000 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 ======================================================================================== 4. BD ( 2) B 1 -Br 4 90.0 210.0 0.0 0.0 90.0 0.0 0.0 90.0 49. LP ( 2)Br 2 -- -- 90.0 0.0 -- -- -- -- 50. LP ( 3)Br 2 -- -- 0.0 0.0 -- -- -- -- 52. LP ( 2)Br 3 -- -- 90.0 60.0 -- -- -- -- 53. LP ( 3)Br 3 -- -- 0.0 0.0 -- -- -- -- 55. LP ( 2)Br 4 -- -- 90.0 120.0 -- -- -- -- 105. BD*( 2) B 1 -Br 4 90.0 210.0 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) B 1 -Br 2 / 57. RY*( 2) B 1 2.63 1.24 0.051 2. BD ( 1) B 1 -Br 3 / 56. RY*( 1) B 1 1.98 1.24 0.044 2. BD ( 1) B 1 -Br 3 / 57. RY*( 2) B 1 0.66 1.24 0.026 3. BD ( 1) B 1 -Br 4 / 56. RY*( 1) B 1 1.98 1.24 0.044 3. BD ( 1) B 1 -Br 4 / 57. RY*( 2) B 1 0.66 1.24 0.026 7. CR ( 2)Br 2 / 57. RY*( 2) B 1 3.79 64.84 0.445 7. CR ( 2)Br 2 / 59. RY*( 4) B 1 1.02 64.92 0.230 8. CR ( 3)Br 2 / 57. RY*( 2) B 1 9.98 12.21 0.313 8. CR ( 3)Br 2 / 59. RY*( 4) B 1 0.93 12.28 0.095 8. CR ( 3)Br 2 /103. BD*( 1) B 1 -Br 3 0.95 11.86 0.096 8. CR ( 3)Br 2 /104. BD*( 1) B 1 -Br 4 0.95 11.86 0.096 12. CR ( 7)Br 2 / 57. RY*( 2) B 1 0.82 7.01 0.068 21. CR ( 2)Br 3 / 56. RY*( 1) B 1 2.84 64.84 0.385 21. CR ( 2)Br 3 / 57. RY*( 2) B 1 0.95 64.84 0.222 21. CR ( 2)Br 3 / 59. RY*( 4) B 1 1.02 64.92 0.230 22. CR ( 3)Br 3 / 56. RY*( 1) B 1 7.49 12.21 0.271 22. CR ( 3)Br 3 / 57. RY*( 2) B 1 2.50 12.21 0.157 22. CR ( 3)Br 3 / 59. RY*( 4) B 1 0.93 12.28 0.095 22. CR ( 3)Br 3 /102. BD*( 1) B 1 -Br 2 0.95 11.86 0.096 22. CR ( 3)Br 3 /104. BD*( 1) B 1 -Br 4 0.95 11.86 0.096 35. CR ( 2)Br 4 / 56. RY*( 1) B 1 2.84 64.84 0.385 35. CR ( 2)Br 4 / 57. RY*( 2) B 1 0.95 64.84 0.222 35. CR ( 2)Br 4 / 59. RY*( 4) B 1 1.02 64.92 0.230 36. CR ( 3)Br 4 / 56. RY*( 1) B 1 7.49 12.21 0.271 36. CR ( 3)Br 4 / 57. RY*( 2) B 1 2.50 12.21 0.157 36. CR ( 3)Br 4 / 59. RY*( 4) B 1 0.93 12.28 0.095 36. CR ( 3)Br 4 /102. BD*( 1) B 1 -Br 2 0.95 11.86 0.096 36. CR ( 3)Br 4 /103. BD*( 1) B 1 -Br 3 0.95 11.86 0.096 48. LP ( 1)Br 2 / 57. RY*( 2) B 1 14.30 1.51 0.131 48. LP ( 1)Br 2 / 59. RY*( 4) B 1 1.84 1.58 0.048 48. LP ( 1)Br 2 /103. BD*( 1) B 1 -Br 3 1.44 1.17 0.037 48. LP ( 1)Br 2 /104. BD*( 1) B 1 -Br 4 1.44 1.17 0.037 49. LP ( 2)Br 2 / 56. RY*( 1) B 1 1.91 0.78 0.035 49. LP ( 2)Br 2 /103. BD*( 1) B 1 -Br 3 9.00 0.43 0.056 49. LP ( 2)Br 2 /104. BD*( 1) B 1 -Br 4 9.00 0.43 0.056 50. LP ( 3)Br 2 / 60. RY*( 5) B 1 0.90 1.61 0.036 50. LP ( 3)Br 2 /105. BD*( 2) B 1 -Br 4 34.79 0.21 0.080 51. LP ( 1)Br 3 / 56. RY*( 1) B 1 10.73 1.51 0.114 51. LP ( 1)Br 3 / 57. RY*( 2) B 1 3.58 1.51 0.066 51. LP ( 1)Br 3 / 59. RY*( 4) B 1 1.84 1.58 0.048 51. LP ( 1)Br 3 /102. BD*( 1) B 1 -Br 2 1.44 1.17 0.037 51. LP ( 1)Br 3 /104. BD*( 1) B 1 -Br 4 1.44 1.17 0.037 52. LP ( 2)Br 3 / 57. RY*( 2) B 1 1.43 0.78 0.030 52. LP ( 2)Br 3 /102. BD*( 1) B 1 -Br 2 9.00 0.43 0.056 52. LP ( 2)Br 3 /104. BD*( 1) B 1 -Br 4 9.00 0.43 0.056 53. LP ( 3)Br 3 / 60. RY*( 5) B 1 0.90 1.61 0.036 53. LP ( 3)Br 3 /105. BD*( 2) B 1 -Br 4 34.79 0.21 0.080 54. LP ( 1)Br 4 / 56. RY*( 1) B 1 10.73 1.51 0.114 54. LP ( 1)Br 4 / 57. RY*( 2) B 1 3.58 1.51 0.066 54. LP ( 1)Br 4 / 59. RY*( 4) B 1 1.84 1.58 0.048 54. LP ( 1)Br 4 /102. BD*( 1) B 1 -Br 2 1.44 1.17 0.037 54. LP ( 1)Br 4 /103. BD*( 1) B 1 -Br 3 1.44 1.17 0.037 55. LP ( 2)Br 4 / 57. RY*( 2) B 1 1.43 0.78 0.030 55. LP ( 2)Br 4 /102. BD*( 1) B 1 -Br 2 9.00 0.43 0.056 55. LP ( 2)Br 4 /103. BD*( 1) B 1 -Br 3 9.00 0.43 0.056 105. BD*( 2) B 1 -Br 4 / 58. RY*( 3) B 1 1.90 1.39 0.106 105. BD*( 2) B 1 -Br 4 / 68. RY*( 3)Br 2 0.79 0.58 0.044 105. BD*( 2) B 1 -Br 4 / 80. RY*( 3)Br 3 0.79 0.58 0.044 105. BD*( 2) B 1 -Br 4 / 92. RY*( 3)Br 4 1.47 0.58 0.061 105. BD*( 2) B 1 -Br 4 / 98. RY*( 9)Br 4 0.61 0.69 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (BBr3) 1. BD ( 1) B 1 -Br 2 1.99577 -0.77200 57(g) 2. BD ( 1) B 1 -Br 3 1.99577 -0.77200 56(g),57(g) 3. BD ( 1) B 1 -Br 4 1.99577 -0.77200 56(g),57(g) 4. BD ( 2) B 1 -Br 4 1.99918 -0.34748 105(g) 5. CR ( 1) B 1 1.99982 -6.86060 6. CR ( 1)Br 2 2.00000 -476.74581 7. CR ( 2)Br 2 1.99994 -64.37525 57(v),59(v) 8. CR ( 3)Br 2 1.99951 -11.74046 57(v),103(v),104(v),59(v) 9. CR ( 4)Br 2 2.00000 -56.40987 10. CR ( 5)Br 2 1.99997 -6.53735 11. CR ( 6)Br 2 1.99998 -56.41223 12. CR ( 7)Br 2 1.99966 -6.54394 57(v) 13. CR ( 8)Br 2 2.00000 -56.41058 14. CR ( 9)Br 2 1.99995 -6.53981 105(v) 15. CR ( 10)Br 2 1.99992 -2.66926 16. CR ( 11)Br 2 2.00000 -2.66348 17. CR ( 12)Br 2 1.99991 -2.67127 18. CR ( 13)Br 2 1.99987 -2.66943 19. CR ( 14)Br 2 1.99996 -2.66680 20. CR ( 1)Br 3 2.00000 -476.74581 21. CR ( 2)Br 3 1.99994 -64.37525 56(v),59(v),57(v) 22. CR ( 3)Br 3 1.99951 -11.74046 56(v),57(v),102(v),104(v) 59(v) 23. CR ( 4)Br 3 1.99998 -56.41164 24. CR ( 5)Br 3 1.99974 -6.54229 25. CR ( 6)Br 3 1.99999 -56.41046 26. CR ( 7)Br 3 1.99989 -6.53899 27. CR ( 8)Br 3 2.00000 -56.41058 28. CR ( 9)Br 3 1.99995 -6.53981 105(v) 29. CR ( 10)Br 3 1.99988 -2.66939 30. CR ( 11)Br 3 1.99994 -2.66933 31. CR ( 12)Br 3 1.99998 -2.66543 32. CR ( 13)Br 3 1.99991 -2.66931 33. CR ( 14)Br 3 1.99996 -2.66680 34. CR ( 1)Br 4 2.00000 -476.74581 35. CR ( 2)Br 4 1.99994 -64.37525 56(v),59(v),57(v) 36. CR ( 3)Br 4 1.99951 -11.74046 56(v),57(v),102(v),103(v) 59(v) 37. CR ( 4)Br 4 1.99998 -56.41164 38. CR ( 5)Br 4 1.99974 -6.54229 39. CR ( 6)Br 4 1.99999 -56.41046 40. CR ( 7)Br 4 1.99989 -6.53899 41. CR ( 8)Br 4 2.00000 -56.41058 42. CR ( 9)Br 4 1.99995 -6.53981 43. CR ( 10)Br 4 1.99988 -2.66939 44. CR ( 11)Br 4 1.99994 -2.66933 45. CR ( 12)Br 4 1.99998 -2.66543 46. CR ( 13)Br 4 1.99991 -2.66931 47. CR ( 14)Br 4 1.99996 -2.66680 48. LP ( 1)Br 2 1.98346 -1.04192 57(v),59(v),103(v),104(v) 49. LP ( 2)Br 2 1.93337 -0.31044 103(v),104(v),56(v) 50. LP ( 3)Br 2 1.81224 -0.31264 105(v),60(v) 51. LP ( 1)Br 3 1.98346 -1.04192 56(v),57(v),59(v),102(v) 104(v) 52. LP ( 2)Br 3 1.93337 -0.31044 102(v),104(v),57(v) 53. LP ( 3)Br 3 1.81224 -0.31264 105(v),60(v) 54. LP ( 1)Br 4 1.98346 -1.04192 56(v),57(v),59(v),102(v) 103(v) 55. LP ( 2)Br 4 1.93337 -0.31044 102(v),103(v),57(v) 56. RY*( 1) B 1 0.02311 0.46813 57. RY*( 2) B 1 0.02311 0.46813 58. RY*( 3) B 1 0.00461 1.28902 59. RY*( 4) B 1 0.00400 0.54285 60. RY*( 5) B 1 0.00190 1.29604 61. RY*( 6) B 1 0.00179 1.54730 62. RY*( 7) B 1 0.00179 1.54730 63. RY*( 8) B 1 0.00007 0.42006 64. RY*( 9) B 1 0.00003 1.93164 65. RY*( 10) B 1 0.00000 2.90042 66. RY*( 1)Br 2 0.00105 0.94921 67. RY*( 2)Br 2 0.00092 0.54080 68. RY*( 3)Br 2 0.00065 0.47582 69. RY*( 4)Br 2 0.00021 0.95812 70. RY*( 5)Br 2 0.00012 0.45336 71. RY*( 6)Br 2 0.00008 0.77881 72. RY*( 7)Br 2 0.00005 0.75134 73. RY*( 8)Br 2 0.00001 0.66730 74. RY*( 9)Br 2 0.00000 28.75346 75. RY*( 10)Br 2 0.00001 0.58343 76. RY*( 11)Br 2 0.00001 1.38253 77. RY*( 12)Br 2 0.00000 52.04482 78. RY*( 1)Br 3 0.00105 0.94921 79. RY*( 2)Br 3 0.00092 0.54080 80. RY*( 3)Br 3 0.00065 0.47582 81. RY*( 4)Br 3 0.00021 0.95812 82. RY*( 5)Br 3 0.00012 0.45336 83. RY*( 6)Br 3 0.00008 0.77881 84. RY*( 7)Br 3 0.00005 0.75134 85. RY*( 8)Br 3 0.00001 1.01133 86. RY*( 9)Br 3 0.00001 0.58343 87. RY*( 10)Br 3 0.00000 28.72470 88. RY*( 11)Br 3 0.00001 1.31987 89. RY*( 12)Br 3 0.00000 51.79220 90. RY*( 1)Br 4 0.00105 0.94921 91. RY*( 2)Br 4 0.00092 0.54080 92. RY*( 3)Br 4 0.00066 0.47570 93. RY*( 4)Br 4 0.00021 0.95812 94. RY*( 5)Br 4 0.00012 0.45336 95. RY*( 6)Br 4 0.00008 0.77881 96. RY*( 7)Br 4 0.00005 0.75134 97. RY*( 8)Br 4 0.00001 0.72708 98. RY*( 9)Br 4 0.00001 0.58343 99. RY*( 10)Br 4 0.00001 1.37058 100. RY*( 11)Br 4 0.00000 28.87652 101. RY*( 12)Br 4 0.00000 51.87392 102. BD*( 1) B 1 -Br 2 0.06837 0.12410 103. BD*( 1) B 1 -Br 3 0.06837 0.12410 104. BD*( 1) B 1 -Br 4 0.06837 0.12410 105. BD*( 2) B 1 -Br 4 0.36786 -0.10220 58(g),92(g),68(v),80(v) 98(g) ------------------------------- Total Lewis 109.35732 ( 99.4157%) Valence non-Lewis 0.57297 ( 0.5209%) Rydberg non-Lewis 0.06972 ( 0.0634%) ------------------------------- Total unit 1 110.00000 (100.0000%) Charge unit 1 0.00000 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 --- -4.9124 -4.9123 -3.7798 0.0094 0.0125 0.0257 Low frequencies --- 150.8904 150.8905 278.7499 Diagonal vibrational polarizability: 12.2734427 12.2725002 0.2583769 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 E' E' A1' Frequencies -- 150.8904 150.8905 278.7499 Red. masses -- 67.2956 67.2958 78.9183 Frc consts -- 0.9027 0.9027 3.6129 IR Inten -- 0.1292 0.1292 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.41 0.00 -0.41 0.00 0.00 0.00 0.00 0.00 2 35 0.01 0.51 0.00 0.54 -0.01 0.00 0.00 0.58 0.00 3 35 -0.46 -0.28 0.00 -0.24 0.46 0.00 0.50 -0.29 0.00 4 35 0.45 -0.29 0.00 -0.25 -0.45 0.00 -0.50 -0.29 0.00 4 5 6 A2" E' E' Frequencies -- 384.5844 800.5371 800.5426 Red. masses -- 11.4470 11.7411 11.7411 Frc consts -- 0.9975 4.4333 4.4333 IR Inten -- 1.4201 288.6191 288.6445 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 1.00 0.00 0.99 0.00 0.99 0.00 0.00 2 35 0.00 0.00 -0.05 0.00 -0.08 0.00 -0.01 0.00 0.00 3 35 0.00 0.00 -0.05 0.03 -0.03 0.00 -0.07 0.03 0.00 4 35 0.00 0.00 -0.05 -0.03 -0.03 0.00 -0.07 -0.03 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 35 and mass 78.91834 Atom 3 has atomic number 35 and mass 78.91834 Atom 4 has atomic number 35 and mass 78.91834 Molecular mass: 247.76431 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1530.978651530.978653061.95731 X -0.49504 0.86887 0.00000 Y 0.86887 0.49504 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05657 0.05657 0.02829 Rotational constants (GHZ): 1.17882 1.17882 0.58941 Zero-point vibrational energy 15349.3 (Joules/Mol) 3.66856 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 217.10 217.10 401.06 553.33 1151.79 (Kelvin) 1151.80 Zero-point correction= 0.005846 (Hartree/Particle) Thermal correction to Energy= 0.010891 Thermal correction to Enthalpy= 0.011835 Thermal correction to Gibbs Free Energy= -0.024993 Sum of electronic and zero-point Energies= -7740.070637 Sum of electronic and thermal Energies= -7740.065592 Sum of electronic and thermal Enthalpies= -7740.064648 Sum of electronic and thermal Free Energies= -7740.101477 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.834 14.281 77.512 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.423 Rotational 0.889 2.981 26.791 Vibrational 5.057 8.319 8.298 Vibration 1 0.618 1.902 2.661 Vibration 2 0.618 1.902 2.661 Vibration 3 0.679 1.713 1.541 Vibration 4 0.754 1.503 1.021 Q Log10(Q) Ln(Q) Total Bot 0.313409D+12 11.496111 26.470774 Total V=0 0.153173D+15 14.185181 32.662586 Vib (Bot) 0.127919D-01 -1.893066 -4.358945 Vib (Bot) 1 0.134347D+01 0.128228 0.295256 Vib (Bot) 2 0.134347D+01 0.128228 0.295255 Vib (Bot) 3 0.690183D+00 -0.161036 -0.370799 Vib (Bot) 4 0.468620D+00 -0.329179 -0.757963 Vib (V=0) 0.625178D+01 0.796004 1.832867 Vib (V=0) 1 0.193350D+01 0.286343 0.659330 Vib (V=0) 2 0.193350D+01 0.286343 0.659330 Vib (V=0) 3 0.135226D+01 0.131061 0.301780 Vib (V=0) 4 0.118528D+01 0.073820 0.169977 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.153290D+09 8.185513 18.847841 Rotational 0.159832D+06 5.203664 11.981879 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 35 -0.000053833 0.000093242 0.000000000 3 35 0.000107667 0.000000000 0.000000000 4 35 -0.000053833 -0.000093242 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107667 RMS 0.000053833 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000107667 RMS 0.000070484 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 R3 A1 A2 R1 0.18935 R2 0.02136 0.18935 R3 0.02136 0.02136 0.18935 A1 0.01365 0.01365 -0.02730 0.10568 A2 0.01365 -0.02730 0.01365 -0.05284 0.10568 A3 -0.02730 0.01365 0.01365 -0.05284 -0.05284 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.10568 D1 0.00000 0.06356 ITU= 0 Eigenvalues --- 0.06356 0.12203 0.12203 0.20447 0.20447 Eigenvalues --- 0.23206 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030373 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.42D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.59625 0.00011 0.00000 0.00046 0.00046 3.59671 R2 3.59625 0.00011 0.00000 0.00046 0.00046 3.59671 R3 3.59625 0.00011 0.00000 0.00046 0.00046 3.59671 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.000464 0.001800 YES RMS Displacement 0.000304 0.001200 YES Predicted change in Energy=-7.492995D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9031 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.9031 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.9031 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-132-1-1\Freq\RB3LYP\6-31G(d,p)\B1Br3\SCAN-USER-1\10-May-2 018\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d, p) Freq\\JR_BBr3_OptFreq_1\\0,1\B,-0.5373831564,-0.0934579432,0.\Br,-1 .4889101495,1.5546351574,0.\Br,1.3656708331,-0.0934579451,0.\Br,-1.488 9101527,-1.7415510419,0.\\Version=ES64L-G09RevD.01\State=1-A1'\HF=-774 0.0764833\RMSD=4.234e-10\RMSF=5.383e-05\ZeroPoint=0.0058462\Thermal=0. 0108909\Dipole=0.,0.,0.\DipoleDeriv=1.7452085,0.0000344,0.,0.0000344,1 .7451687,0.,0.,0.,0.1237902,-0.3719624,0.3633262,0.,0.3633262,-0.79149 54,0.,0.,0.,-0.0412645,-1.0012705,-0.0000145,0.,0.000001,-0.1621883,0. ,0.,0.,-0.0412637,-0.3719647,-0.3633289,0.,-0.3633443,-0.7914941,0.,0. ,0.,-0.0412637\Polar=73.1921492,-0.0005834,73.1928229,0.,0.,36.3776305 \PG=D03H [O(B1),3C2(Br1)]\NImag=0\\0.24793007,0.00000159,0.24792823,0. ,0.,0.05888369,-0.04983049,0.05683310,0.,0.06569577,0.05683310,-0.1154 5570,0.,-0.07139010,0.14812995,0.,0.,-0.01962792,0.,0.,0.00649460,-0.1 4826874,-0.00000069,0.,-0.02053907,0.01280164,0.,0.18934705,0.00000016 ,-0.01701739,0.,0.01631132,-0.00373069,0.,0.,0.02447867,0.,0.,-0.01962 790,0.,0.,0.00656666,0.,0.,0.00649460,-0.04983045,-0.05683321,0.,0.004 67349,0.00175484,0.,-0.02053907,-0.01631132,0.,0.06569577,-0.05683406, -0.11545567,0.,-0.00175484,-0.02894325,0.,-0.01280164,-0.00373069,0.,0 .07139010,0.14812995,0.,0.,-0.01962790,0.,0.,0.00656666,0.,0.,0.006566 66,0.,0.,0.00649459\\0.,0.,0.,0.00005383,-0.00009324,0.,-0.00010767,0. ,0.,0.00005383,0.00009324,0.\\\@ PERICLES, SOPHOCLES, PELOPONESIAN WAR, FRENCH VERBS, LATIN VERBS H2SO4. Job cpu time: 0 days 0 hours 1 minutes 17.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu May 10 10:30:46 2018.