Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10046793/Gau-14247.inp" -scrdir="/home/scan-user-1/run/10046793/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 14248. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 3-May-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1659385.cx1/rwf -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------ BBr3 optimised frequency ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. Br 0. 1.93396 0. Br 1.67486 -0.96698 0. Br -1.67486 -0.96698 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 0.000000 0.000000 0.000000 2 35 0 0.000000 1.933957 0.000000 3 35 0 1.674856 -0.966979 0.000000 4 35 0 -1.674856 -0.966979 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.933957 0.000000 3 Br 1.933957 3.349712 0.000000 4 Br 1.933957 3.349712 3.349712 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 1.933957 0.000000 3 35 0 -1.674856 -0.966979 0.000000 4 35 0 1.674856 -0.966979 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1414430 1.1414430 0.5707215 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 724.2177686197 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= 7.33D-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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (A2') (E") (E") (A2") (E') (E') (E') (E') (A1') (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (A2") (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') (A1') (E") (E") (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) = -7740.07531795 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -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 0.16137843D+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=19584504. 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= 8.17D+01 5.89D+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= 7.63D+00 7.79D-01. 9 vectors produced by pass 2 Test12= 3.06D-14 1.11D-08 XBig12= 5.57D-01 2.31D-01. 9 vectors produced by pass 3 Test12= 3.06D-14 1.11D-08 XBig12= 1.37D-02 2.96D-02. 9 vectors produced by pass 4 Test12= 3.06D-14 1.11D-08 XBig12= 1.48D-04 3.14D-03. 8 vectors produced by pass 5 Test12= 3.06D-14 1.11D-08 XBig12= 9.70D-07 2.37D-04. 8 vectors produced by pass 6 Test12= 3.06D-14 1.11D-08 XBig12= 1.26D-09 1.14D-05. 3 vectors produced by pass 7 Test12= 3.06D-14 1.11D-08 XBig12= 1.96D-12 3.60D-07. 2 vectors produced by pass 8 Test12= 3.06D-14 1.11D-08 XBig12= 4.40D-15 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 66 with 9 vectors. Isotropic polarizability for W= 0.000000 62.08 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") (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 -- -482.93198-482.93198-482.93186 -61.89505 -61.89505 Alpha occ. eigenvalues -- -61.89390 -56.41452 -56.41452 -56.41427 -56.41203 Alpha occ. eigenvalues -- -56.41203 -56.41201 -56.41153 -56.41129 -56.41129 Alpha occ. eigenvalues -- -8.60653 -8.60653 -8.60619 -6.90958 -6.55762 Alpha occ. eigenvalues -- -6.55762 -6.55761 -6.54996 -6.54996 -6.54996 Alpha occ. eigenvalues -- -6.54753 -6.54752 -6.54752 -2.67409 -2.67409 Alpha occ. eigenvalues -- -2.67408 -2.67220 -2.67219 -2.67219 -2.67027 Alpha occ. eigenvalues -- -2.67027 -2.67026 -2.66415 -2.66414 -2.66414 Alpha occ. eigenvalues -- -2.66402 -2.66402 -2.66401 -0.82601 -0.78441 Alpha occ. eigenvalues -- -0.78441 -0.50511 -0.41712 -0.41712 -0.36901 Alpha occ. eigenvalues -- -0.31811 -0.31811 -0.31374 -0.31374 -0.28942 Alpha virt. eigenvalues -- -0.07901 -0.00497 0.06977 0.06977 0.19613 Alpha virt. eigenvalues -- 0.25788 0.25788 0.34467 0.34467 0.39080 Alpha virt. eigenvalues -- 0.39777 0.39777 0.40338 0.43307 0.43561 Alpha virt. eigenvalues -- 0.43561 0.43814 0.43814 0.44524 0.46491 Alpha virt. eigenvalues -- 0.47103 0.47690 0.47690 0.53107 0.53107 Alpha virt. eigenvalues -- 0.58660 0.58660 0.67970 0.68638 0.71994 Alpha virt. eigenvalues -- 0.80415 0.84223 0.84223 0.97152 0.97152 Alpha virt. eigenvalues -- 1.37258 1.37258 1.54382 1.58442 1.58442 Alpha virt. eigenvalues -- 1.62563 1.62563 1.64923 3.32526 8.56725 Alpha virt. eigenvalues -- 8.62283 8.62283 72.19621 73.71381 73.71381 Molecular Orbital Coefficients: 1 2 3 4 5 (E')--O (E')--O (A1')--O (E')--O (E')--O Eigenvalues -- -482.93198-482.93198-482.93186 -61.89505 -61.89505 1 1 B 1S 0.00000 0.00000 -0.00008 0.00000 0.00000 2 2S 0.00000 0.00000 -0.00070 0.00000 0.00000 3 2PX 0.00000 0.00045 0.00000 0.00000 0.00387 4 2PY -0.00045 0.00000 0.00000 -0.00387 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00234 0.00000 0.00000 7 3PX 0.00000 -0.00214 0.00000 0.00000 -0.01871 8 3PY 0.00214 0.00000 0.00000 0.01871 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00007 0.00000 -0.00013 -0.00059 0.00000 11 4YY 0.00007 0.00000 -0.00013 0.00059 0.00000 12 4ZZ 0.00000 0.00000 -0.00007 0.00000 0.00000 13 4XY 0.00000 0.00008 0.00000 0.00000 0.00068 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 Br 1S 0.81224 0.00000 0.57431 -0.34416 0.00000 17 2S 0.02616 0.00000 0.01834 0.95240 0.00000 18 3S -0.03470 0.00000 -0.02404 -0.22619 0.00000 19 4S -0.03491 0.00000 -0.02407 -0.32560 0.00000 20 5S -0.01890 0.00000 -0.01386 -0.16355 0.00000 21 6S -0.01838 0.00000 -0.01048 -0.15963 0.00000 22 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 7PY -0.00002 0.00000 -0.00001 -0.00062 0.00000 24 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 8PX 0.00000 -0.00001 0.00000 0.00000 -0.00009 26 8PY 0.00006 0.00000 0.00003 0.00042 0.00000 27 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 9PX 0.00000 0.00006 0.00000 0.00000 0.00055 29 9PY -0.00031 0.00000 -0.00011 -0.00270 0.00000 30 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10PX 0.00000 0.00009 0.00000 0.00000 0.00077 32 10PY 0.00148 0.00000 0.00038 0.01294 0.00000 33 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 11XX 0.03322 0.00000 0.02290 0.29244 0.00000 35 11YY 0.03326 0.00000 0.02291 0.29278 0.00000 36 11ZZ 0.03321 0.00000 0.02291 0.29233 0.00000 37 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 38 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 12XX 0.00902 0.00000 0.00583 0.07816 0.00000 41 12YY 0.00869 0.00000 0.00576 0.07527 0.00000 42 12ZZ 0.00912 0.00000 0.00575 0.07900 0.00000 43 12XY 0.00000 -0.00003 0.00000 0.00000 -0.00028 44 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3 Br 1S -0.40612 0.70342 0.57431 0.17208 -0.29806 47 2S -0.01308 0.02265 0.01834 -0.47620 0.82480 48 3S 0.01735 -0.03005 -0.02404 0.11310 -0.19589 49 4S 0.01746 -0.03024 -0.02407 0.16280 -0.28198 50 5S 0.00945 -0.01636 -0.01386 0.08177 -0.14164 51 6S 0.00919 -0.01592 -0.01048 0.07982 -0.13824 52 7PX -0.00001 0.00001 0.00001 -0.00027 0.00047 53 7PY -0.00001 0.00001 0.00001 -0.00016 0.00027 54 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 8PX 0.00002 -0.00004 -0.00003 0.00014 -0.00034 56 8PY 0.00002 -0.00002 -0.00002 0.00017 -0.00014 57 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 9PX -0.00011 0.00025 0.00009 -0.00093 0.00216 59 9PY -0.00013 0.00011 0.00005 -0.00109 0.00093 60 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10PX 0.00068 -0.00109 -0.00033 0.00593 -0.00951 62 10PY 0.00031 -0.00068 -0.00019 0.00266 -0.00593 63 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 11XX -0.01662 0.02879 0.02291 -0.14635 0.25348 65 11YY -0.01661 0.02878 0.02290 -0.14626 0.25334 66 11ZZ -0.01660 0.02876 0.02291 -0.14617 0.25317 67 11XY -0.00001 0.00002 0.00000 -0.00008 0.00015 68 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 12XX -0.00437 0.00761 0.00578 -0.03781 0.06592 71 12YY -0.00449 0.00773 0.00581 -0.03890 0.06696 72 12ZZ -0.00456 0.00790 0.00575 -0.03950 0.06842 73 12XY 0.00007 -0.00015 -0.00003 0.00060 -0.00132 74 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 4 Br 1S -0.40612 -0.70342 0.57431 0.17208 0.29806 77 2S -0.01308 -0.02265 0.01834 -0.47620 -0.82480 78 3S 0.01735 0.03005 -0.02404 0.11310 0.19589 79 4S 0.01746 0.03024 -0.02407 0.16280 0.28198 80 5S 0.00945 0.01636 -0.01386 0.08177 0.14164 81 6S 0.00919 0.01592 -0.01048 0.07982 0.13824 82 7PX 0.00001 0.00001 -0.00001 0.00027 0.00047 83 7PY -0.00001 -0.00001 0.00001 -0.00016 -0.00027 84 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 8PX -0.00002 -0.00004 0.00003 -0.00014 -0.00034 86 8PY 0.00002 0.00002 -0.00002 0.00017 0.00014 87 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 9PX 0.00011 0.00025 -0.00009 0.00093 0.00216 89 9PY -0.00013 -0.00011 0.00005 -0.00109 -0.00093 90 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 10PX -0.00068 -0.00109 0.00033 -0.00593 -0.00951 92 10PY 0.00031 0.00068 -0.00019 0.00266 0.00593 93 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 11XX -0.01662 -0.02879 0.02291 -0.14635 -0.25348 95 11YY -0.01661 -0.02878 0.02290 -0.14626 -0.25334 96 11ZZ -0.01660 -0.02876 0.02291 -0.14617 -0.25317 97 11XY 0.00001 0.00002 0.00000 0.00008 0.00015 98 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 12XX -0.00437 -0.00761 0.00578 -0.03781 -0.06592 101 12YY -0.00449 -0.00773 0.00581 -0.03890 -0.06696 102 12ZZ -0.00456 -0.00790 0.00575 -0.03950 -0.06842 103 12XY -0.00007 -0.00015 0.00003 -0.00060 -0.00132 104 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A1')--O (E')--O (E')--O (A1')--O (E")--O Eigenvalues -- -61.89390 -56.41452 -56.41452 -56.41427 -56.41203 1 1 B 1S -0.00067 0.00000 0.00000 -0.00016 0.00000 2 2S -0.00608 0.00000 0.00000 0.00527 0.00000 3 2PX 0.00000 -0.00137 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 83 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 86 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 87 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 9PX -0.00001 -0.00001 0.00000 0.00000 0.00000 89 9PY 0.00000 0.00000 0.00001 0.00000 0.00000 90 9PZ 0.00000 0.00000 0.00000 0.00001 0.00000 91 10PX -0.00039 -0.00022 0.00000 0.00000 0.00000 92 10PY 0.00000 0.00000 0.00015 0.00000 0.00000 93 10PZ 0.00000 0.00000 0.00000 0.00019 0.00000 94 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 95 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 96 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 98 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 12XX -0.00002 -0.00002 0.00000 0.00000 0.00000 101 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 12XZ 0.00000 0.00000 0.00000 0.00002 0.00000 105 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 4 Br 1S 2.39678 77 2S -0.50307 4.72985 78 3S 0.07132 -1.85404 1.97370 79 4S 0.06056 -1.78307 2.60653 4.46371 80 5S 0.00393 -0.09861 0.05280 0.01140 0.99314 81 6S 0.00195 -0.05370 0.05338 0.09347 0.58992 82 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 86 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 87 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 92 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 93 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 11XX -0.00958 0.57944 -0.70959 -1.20927 -0.10344 95 11YY -0.00958 0.57964 -0.71027 -1.21065 -0.09655 96 11ZZ -0.00958 0.57962 -0.71076 -1.21048 -0.09348 97 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 98 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 12XX -0.00001 0.00157 -0.00886 -0.04617 -0.01704 101 12YY -0.00001 0.00158 -0.00880 -0.04571 -0.02358 102 12ZZ -0.00001 0.00159 -0.00889 -0.04614 -0.02427 103 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 6S 0.55809 82 7PX 0.00000 2.30120 83 7PY 0.00000 0.00000 2.30464 84 7PZ 0.00000 0.00000 0.00000 2.30463 85 8PX 0.00000 -0.30645 0.00000 0.00000 2.43570 86 8PY 0.00000 0.00000 -0.31016 0.00000 0.00000 87 8PZ 0.00000 0.00000 0.00000 -0.31006 0.00000 88 9PX 0.00000 0.00132 0.00000 0.00000 -0.10251 89 9PY 0.00000 0.00000 0.00189 0.00000 0.00000 90 9PZ 0.00000 0.00000 0.00000 0.00188 0.00000 91 10PX 0.00000 0.00068 0.00000 0.00000 -0.02843 92 10PY 0.00000 0.00000 0.00082 0.00000 0.00000 93 10PZ 0.00000 0.00000 0.00000 0.00084 0.00000 94 11XX -0.06499 0.00000 0.00000 0.00000 0.00000 95 11YY -0.07578 0.00000 0.00000 0.00000 0.00000 96 11ZZ -0.08144 0.00000 0.00000 0.00000 0.00000 97 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 98 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 12XX -0.04779 0.00000 0.00000 0.00000 0.00000 101 12YY -0.04651 0.00000 0.00000 0.00000 0.00000 102 12ZZ -0.04432 0.00000 0.00000 0.00000 0.00000 103 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 8PY 2.46643 87 8PZ 0.00000 2.46475 88 9PX 0.00000 0.00000 0.60509 89 9PY -0.12375 0.00000 0.00000 0.70909 90 9PZ 0.00000 -0.12222 0.00000 0.00000 0.69801 91 10PX 0.00000 0.00000 0.28036 0.00000 0.00000 92 10PY -0.03650 0.00000 0.00000 0.36927 0.00000 93 10PZ 0.00000 -0.03774 0.00000 0.00000 0.38214 94 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 95 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 96 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 98 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 10PX 0.30866 92 10PY 0.00000 0.44749 93 10PZ 0.00000 0.00000 0.48145 94 11XX 0.00000 0.00000 0.00000 2.68785 95 11YY 0.00000 0.00000 0.00000 -0.09490 2.68925 96 11ZZ 0.00000 0.00000 0.00000 -0.09489 -0.09473 97 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 98 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 12XX 0.00000 0.00000 0.00000 0.04730 0.01187 101 12YY 0.00000 0.00000 0.00000 0.01141 0.04847 102 12ZZ 0.00000 0.00000 0.00000 0.01161 0.01211 103 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 11ZZ 2.69030 97 11XY 0.00000 1.98246 98 11XZ 0.00000 0.00000 1.98242 99 11YZ 0.00000 0.00000 0.00000 1.98271 100 12XX 0.01215 0.00000 0.00000 0.00000 0.06690 101 12YY 0.01220 0.00000 0.00000 0.00000 0.01979 102 12ZZ 0.04930 0.00000 0.00000 0.00000 0.01989 103 12XY 0.00000 0.00850 0.00000 0.00000 0.00000 104 12XZ 0.00000 0.00000 0.00836 0.00000 0.00000 105 12YZ 0.00000 0.00000 0.00000 0.00821 0.00000 101 102 103 104 105 101 12YY 0.06207 102 12ZZ 0.01999 0.06238 103 12XY 0.00000 0.00000 0.00449 104 12XZ 0.00000 0.00000 0.00000 0.00284 105 12YZ 0.00000 0.00000 0.00000 0.00000 0.00159 Gross orbital populations: 1 1 1 B 1S 1.99142 2 2S 0.57954 3 2PX 0.53051 4 2PY 0.53051 5 2PZ 0.24836 6 3S 0.31865 7 3PX 0.08870 8 3PY 0.08870 9 3PZ 0.20195 10 4XX 0.02857 11 4YY 0.02857 12 4ZZ -0.01285 13 4XY 0.02283 14 4XZ 0.00906 15 4YZ 0.00906 16 2 Br 1S 2.00262 17 2S 2.18396 18 3S 0.74160 19 4S 1.67141 20 5S 1.18705 21 6S 0.81275 22 7PX 1.99743 23 7PY 1.99664 24 7PZ 1.99730 25 8PX 1.99418 26 8PY 1.99183 27 8PZ 1.99358 28 9PX 1.05288 29 9PY 0.82545 30 9PZ 0.98143 31 10PX 0.89168 32 10PY 0.53568 33 10PZ 0.86381 34 11XX 1.05529 35 11YY 1.05346 36 11ZZ 1.05548 37 11XY 1.99045 38 11XZ 1.99099 39 11YZ 1.99057 40 12XX 0.05106 41 12YY 0.10351 42 12ZZ 0.05613 43 12XY 0.01773 44 12XZ 0.00927 45 12YZ 0.01692 46 3 Br 1S 2.00262 47 2S 2.18396 48 3S 0.74160 49 4S 1.67141 50 5S 1.18705 51 6S 0.81275 52 7PX 1.99684 53 7PY 1.99723 54 7PZ 1.99730 55 8PX 1.99242 56 8PY 1.99359 57 8PZ 1.99358 58 9PX 0.88231 59 9PY 0.99602 60 9PZ 0.98143 61 10PX 0.62468 62 10PY 0.80268 63 10PZ 0.86381 64 11XX 1.05390 65 11YY 1.05482 66 11ZZ 1.05548 67 11XY 1.99048 68 11XZ 1.99067 69 11YZ 1.99088 70 12XX 0.08717 71 12YY 0.06095 72 12ZZ 0.05613 73 12XY 0.02419 74 12XZ 0.01501 75 12YZ 0.01118 76 4 Br 1S 2.00262 77 2S 2.18396 78 3S 0.74160 79 4S 1.67141 80 5S 1.18705 81 6S 0.81275 82 7PX 1.99684 83 7PY 1.99723 84 7PZ 1.99730 85 8PX 1.99242 86 8PY 1.99359 87 8PZ 1.99358 88 9PX 0.88231 89 9PY 0.99602 90 9PZ 0.98143 91 10PX 0.62468 92 10PY 0.80268 93 10PZ 0.86381 94 11XX 1.05390 95 11YY 1.05482 96 11ZZ 1.05548 97 11XY 1.99048 98 11XZ 1.99067 99 11YZ 1.99088 100 12XX 0.08717 101 12YY 0.06095 102 12ZZ 0.05613 103 12XY 0.02419 104 12XZ 0.01501 105 12YZ 0.01118 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.550860 0.370910 0.370910 0.370910 2 Br 0.370910 34.859088 -0.058931 -0.058931 3 Br 0.370910 -0.058931 34.859088 -0.058931 4 Br 0.370910 -0.058931 -0.058931 34.859088 Mulliken charges: 1 1 B 0.336409 2 Br -0.112136 3 Br -0.112136 4 Br -0.112136 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.336409 2 Br -0.112136 3 Br -0.112136 4 Br -0.112136 APT charges: 1 1 B 1.213628 2 Br -0.404510 3 Br -0.404534 4 Br -0.404534 Sum of APT charges = 0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 B 1.213628 2 Br -0.404510 3 Br -0.404534 4 Br -0.404534 Electronic spatial extent (au): = 1534.0314 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= -58.9118 YY= -58.9118 ZZ= -59.1865 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0916 YY= 0.0916 ZZ= -0.1831 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 6.8317 ZZZ= 0.0000 XYY= 0.0000 XXY= -6.8317 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -636.7166 YYYY= -636.7166 ZZZZ= -66.5101 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -212.2389 XXZZ= -122.8305 YYZZ= -122.8305 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.242177686197D+02 E-N=-1.990556759683D+04 KE= 7.692633075777D+03 Symmetry A1 KE= 4.047239804804D+03 Symmetry A2 KE= 4.199978498862D+02 Symmetry B1 KE= 2.515037209870D+03 Symmetry B2 KE= 7.103582112172D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -482.931979 583.652989 2 (E')--O -482.931979 583.652989 3 (A1')--O -482.931860 583.616950 4 (E')--O -61.895046 119.562611 5 (E')--O -61.895046 119.562611 6 (A1')--O -61.893898 119.632276 7 (E')--O -56.414525 117.118048 8 (E')--O -56.414525 117.118048 9 (A1')--O -56.414272 117.128708 10 (E")--O -56.412027 117.146919 11 (E")--O -56.412027 117.146919 12 (A2")--O -56.412011 117.147488 13 (A2')--O -56.411533 117.139722 14 (E')--O -56.411292 117.149640 15 (E')--O -56.411292 117.149640 16 (E')--O -8.606528 27.615549 17 (E')--O -8.606528 27.615549 18 (A1')--O -8.606186 27.625790 19 (A1')--O -6.909577 10.807250 20 (E')--O -6.557622 26.126670 21 (E')--O -6.557622 26.126670 22 (A1')--O -6.557609 26.131129 23 (E")--O -6.549965 26.147714 24 (E")--O -6.549965 26.147714 25 (A2")--O -6.549963 26.148036 26 (A2')--O -6.547535 26.146137 27 (E')--O -6.547520 26.150340 28 (E')--O -6.547520 26.150340 29 (E')--O -2.674090 21.383670 30 (E')--O -2.674090 21.383670 31 (A1')--O -2.674081 21.385715 32 (A2")--O -2.672199 21.392276 33 (E")--O -2.672191 21.396950 34 (E")--O -2.672191 21.396950 35 (E')--O -2.670272 21.392258 36 (E')--O -2.670272 21.392258 37 (A2')--O -2.670265 21.394926 38 (A1")--O -2.664146 21.403995 39 (E")--O -2.664141 21.404417 40 (E")--O -2.664141 21.404417 41 (E')--O -2.664015 21.403932 42 (E')--O -2.664015 21.403932 43 (A1')--O -2.664013 21.403578 44 (A1')--O -0.826011 3.278365 45 (E')--O -0.784410 3.819012 46 (E')--O -0.784410 3.819012 47 (A1')--O -0.505113 2.479174 48 (E')--O -0.417124 2.246256 49 (E')--O -0.417124 2.246256 50 (A2")--O -0.369010 1.896376 51 (E')--O -0.318114 2.509993 52 (E')--O -0.318114 2.509993 53 (E")--O -0.313736 2.498929 54 (E")--O -0.313736 2.498929 55 (A2')--O -0.289422 2.706852 56 (A2")--V -0.079011 1.538715 57 (A1')--V -0.004967 2.658324 58 (E')--V 0.069771 1.959070 59 (E')--V 0.069771 1.959070 60 (A1')--V 0.196128 1.431990 61 (E')--V 0.257885 1.605818 62 (E')--V 0.257885 1.605818 63 (E')--V 0.344674 2.036664 64 (E')--V 0.344674 2.036664 65 (A1')--V 0.390805 1.828070 66 (E")--V 0.397773 2.001152 67 (E")--V 0.397773 2.001152 68 (A2")--V 0.403385 2.062290 69 (A1')--V 0.433074 3.197316 70 (E")--V 0.435610 2.297367 71 (E")--V 0.435610 2.297367 72 (E')--V 0.438141 2.537044 73 (E')--V 0.438141 2.537044 74 (A2')--V 0.445240 2.487506 75 (A1")--V 0.464914 2.114075 76 (A2")--V 0.471033 2.839141 77 (E')--V 0.476901 3.138961 78 (E')--V 0.476901 3.138961 79 (E")--V 0.531066 3.253509 80 (E")--V 0.531066 3.253509 81 (E')--V 0.586599 2.975271 82 (E')--V 0.586599 2.975271 83 (A2')--V 0.679701 3.249284 84 (A1')--V 0.686375 1.825374 85 (A2")--V 0.719942 2.456064 86 (A1')--V 0.804154 2.767154 87 (E')--V 0.842226 2.625700 88 (E')--V 0.842226 2.625700 89 (E')--V 0.971524 2.979980 90 (E')--V 0.971524 2.979980 91 (E")--V 1.372584 2.456407 92 (E")--V 1.372584 2.456407 93 (A1')--V 1.543817 6.030040 94 (E')--V 1.584423 6.338009 95 (E')--V 1.584423 6.338009 96 (E')--V 1.625628 3.228853 97 (E')--V 1.625628 3.228853 98 (A1')--V 1.649230 3.421930 99 (A1')--V 3.325257 7.877452 100 (A1')--V 8.567247 33.187533 101 (E')--V 8.622826 33.415025 102 (E')--V 8.622826 33.415025 103 (A1')--V 72.196211 333.613143 104 (E')--V 73.713806 339.619425 105 (E')--V 73.713806 339.619425 Total kinetic energy from orbitals= 7.692633075777D+03 Exact polarizability: 74.788 0.000 74.788 0.000 0.000 36.649 Approx polarizability: 122.374 0.000 122.374 0.000 0.000 61.955 ******************************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: BBr3 optimised frequency 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) 1.99983 -6.87192 2 B 1 S Val( 2S) 0.88605 -0.30904 3 B 1 S Ryd( 3S) 0.00368 0.54333 4 B 1 S Ryd( 4S) 0.00001 3.30101 5 B 1 px Val( 2p) 0.73448 -0.17917 6 B 1 px Ryd( 3p) 0.02028 0.45106 7 B 1 py Val( 2p) 0.73448 -0.17917 8 B 1 py Ryd( 3p) 0.02028 0.45106 9 B 1 pz Val( 2p) 0.53350 -0.14405 10 B 1 pz Ryd( 3p) 0.00203 0.41770 11 B 1 dxy Ryd( 3d) 0.00329 1.54775 12 B 1 dxz Ryd( 3d) 0.00175 1.28924 13 B 1 dyz Ryd( 3d) 0.00175 1.28924 14 B 1 dx2y2 Ryd( 3d) 0.00329 1.54775 15 B 1 dz2 Ryd( 3d) 0.00125 1.51289 16 Br 2 S Cor( 1S) 2.00000 -476.75918 17 Br 2 S Cor( 2S) 1.99995 -64.17360 18 Br 2 S Cor( 3S) 1.99956 -11.94483 19 Br 2 S Val( 4S) 1.83018 -1.18205 20 Br 2 S Ryd( 5S) 0.00161 0.42136 21 Br 2 S Ryd( 6S) 0.00010 1.49275 22 Br 2 S Ryd( 8S) 0.00000 51.62462 23 Br 2 S Ryd( 7S) 0.00000 29.18421 24 Br 2 px Cor( 2p) 2.00000 -56.41078 25 Br 2 px Cor( 3p) 1.99998 -6.53883 26 Br 2 px Val( 4p) 1.93477 -0.31083 27 Br 2 px Ryd( 5p) 0.00071 0.53820 28 Br 2 py Cor( 2p) 1.99998 -56.41324 29 Br 2 py Cor( 3p) 1.99968 -6.54593 30 Br 2 py Val( 4p) 1.42533 -0.29967 31 Br 2 py Ryd( 5p) 0.00190 0.90088 32 Br 2 pz Cor( 2p) 2.00000 -56.41145 33 Br 2 pz Cor( 3p) 1.99996 -6.54129 34 Br 2 pz Val( 4p) 1.81752 -0.31288 35 Br 2 pz Ryd( 5p) 0.00065 0.50832 36 Br 2 dxy Cor( 3d) 1.99993 -2.67013 37 Br 2 dxy Ryd( 4d) 0.00105 0.78029 38 Br 2 dxz Cor( 3d) 2.00000 -2.66414 39 Br 2 dxz Ryd( 4d) 0.00010 0.45320 40 Br 2 dyz Cor( 3d) 1.99992 -2.67207 41 Br 2 dyz Ryd( 4d) 0.00218 0.54389 42 Br 2 dx2y2 Cor( 3d) 1.99988 -2.67027 43 Br 2 dx2y2 Ryd( 4d) 0.00249 1.07131 44 Br 2 dz2 Cor( 3d) 1.99996 -2.66748 45 Br 2 dz2 Ryd( 4d) 0.00063 0.73291 46 Br 3 S Cor( 1S) 2.00000 -476.75918 47 Br 3 S Cor( 2S) 1.99995 -64.17360 48 Br 3 S Cor( 3S) 1.99956 -11.94483 49 Br 3 S Val( 4S) 1.83018 -1.18205 50 Br 3 S Ryd( 5S) 0.00161 0.42136 51 Br 3 S Ryd( 6S) 0.00010 1.49275 52 Br 3 S Ryd( 8S) 0.00000 51.62462 53 Br 3 S Ryd( 7S) 0.00000 29.18421 54 Br 3 px Cor( 2p) 1.99999 -56.41263 55 Br 3 px Cor( 3p) 1.99975 -6.54416 56 Br 3 px Val( 4p) 1.55269 -0.30246 57 Br 3 px Ryd( 5p) 0.00160 0.81021 58 Br 3 py Cor( 2p) 1.99999 -56.41140 59 Br 3 py Cor( 3p) 1.99990 -6.54061 60 Br 3 py Val( 4p) 1.80741 -0.30804 61 Br 3 py Ryd( 5p) 0.00101 0.62887 62 Br 3 pz Cor( 2p) 2.00000 -56.41145 63 Br 3 pz Cor( 3p) 1.99996 -6.54129 64 Br 3 pz Val( 4p) 1.81752 -0.31288 65 Br 3 pz Ryd( 5p) 0.00065 0.50832 66 Br 3 dxy Cor( 3d) 1.99989 -2.67024 67 Br 3 dxy Ryd( 4d) 0.00213 0.99856 68 Br 3 dxz Cor( 3d) 1.99994 -2.67009 69 Br 3 dxz Ryd( 4d) 0.00166 0.52122 70 Br 3 dyz Cor( 3d) 1.99998 -2.66612 71 Br 3 dyz Ryd( 4d) 0.00062 0.47588 72 Br 3 dx2y2 Cor( 3d) 1.99992 -2.67017 73 Br 3 dx2y2 Ryd( 4d) 0.00141 0.85305 74 Br 3 dz2 Cor( 3d) 1.99996 -2.66748 75 Br 3 dz2 Ryd( 4d) 0.00063 0.73291 76 Br 4 S Cor( 1S) 2.00000 -476.75918 77 Br 4 S Cor( 2S) 1.99995 -64.17360 78 Br 4 S Cor( 3S) 1.99956 -11.94483 79 Br 4 S Val( 4S) 1.83018 -1.18205 80 Br 4 S Ryd( 5S) 0.00161 0.42136 81 Br 4 S Ryd( 6S) 0.00010 1.49275 82 Br 4 S Ryd( 8S) 0.00000 51.62462 83 Br 4 S Ryd( 7S) 0.00000 29.18421 84 Br 4 px Cor( 2p) 1.99999 -56.41263 85 Br 4 px Cor( 3p) 1.99975 -6.54416 86 Br 4 px Val( 4p) 1.55269 -0.30246 87 Br 4 px Ryd( 5p) 0.00160 0.81021 88 Br 4 py Cor( 2p) 1.99999 -56.41140 89 Br 4 py Cor( 3p) 1.99990 -6.54061 90 Br 4 py Val( 4p) 1.80741 -0.30804 91 Br 4 py Ryd( 5p) 0.00101 0.62887 92 Br 4 pz Cor( 2p) 2.00000 -56.41145 93 Br 4 pz Cor( 3p) 1.99996 -6.54129 94 Br 4 pz Val( 4p) 1.81752 -0.31288 95 Br 4 pz Ryd( 5p) 0.00065 0.50832 96 Br 4 dxy Cor( 3d) 1.99989 -2.67024 97 Br 4 dxy Ryd( 4d) 0.00213 0.99856 98 Br 4 dxz Cor( 3d) 1.99994 -2.67009 99 Br 4 dxz Ryd( 4d) 0.00166 0.52122 100 Br 4 dyz Cor( 3d) 1.99998 -2.66612 101 Br 4 dyz Ryd( 4d) 0.00062 0.47588 102 Br 4 dx2y2 Cor( 3d) 1.99992 -2.67017 103 Br 4 dx2y2 Ryd( 4d) 0.00141 0.85305 104 Br 4 dz2 Cor( 3d) 1.99996 -2.66748 105 Br 4 dz2 Ryd( 4d) 0.00063 0.73291 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 0.05404 1.99983 2.88851 0.05762 4.94596 Br 2 -0.01801 27.99879 7.00780 0.01143 35.01801 Br 3 -0.01801 27.99879 7.00780 0.01143 35.01801 Br 4 -0.01801 27.99879 7.00780 0.01143 35.01801 ======================================================================= * Total * 0.00000 85.99619 23.91191 0.09190 110.00000 Natural Population -------------------------------------------------------- Core 85.99619 ( 99.9956% of 86) Valence 23.91191 ( 99.6329% of 24) Natural Minimal Basis 109.90810 ( 99.9165% of 110) Natural Rydberg Basis 0.09190 ( 0.0835% of 110) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.89)2p( 2.00)3p( 0.04)3d( 0.01) Br 2 [core]4S( 1.83)4p( 5.18)4d( 0.01) Br 3 [core]4S( 1.83)4p( 5.18)4d( 0.01) Br 4 [core]4S( 1.83)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) 1.90 109.37683 0.62317 43 4 0 8 2 1 0.25 2(2) 1.90 109.37683 0.62317 43 4 0 8 2 1 0.25 3(1) 1.80 109.19732 0.80268 43 3 0 9 0 1 0.25 4(2) 1.80 109.19732 0.80268 43 3 0 9 0 1 0.25 5(1) 1.70 109.19732 0.80268 43 3 0 9 0 1 0.25 6(2) 1.70 109.19732 0.80268 43 3 0 9 0 1 0.25 7(1) 1.60 109.19732 0.80268 43 3 0 9 0 1 0.25 8(2) 1.60 109.19732 0.80268 43 3 0 9 0 1 0.25 9(1) 1.50 109.19732 0.80268 43 3 0 9 0 1 0.25 10(2) 1.50 109.19732 0.80268 43 3 0 9 0 1 0.25 11(1) 1.90 109.37683 0.62317 43 4 0 8 2 1 0.25 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 85.99617 ( 99.996% of 86) Valence Lewis 23.38066 ( 97.419% of 24) ================== ============================ Total Lewis 109.37683 ( 99.433% of 110) ----------------------------------------------------- Valence non-Lewis 0.55778 ( 0.507% of 110) Rydberg non-Lewis 0.06538 ( 0.059% of 110) ================== ============================ Total non-Lewis 0.62317 ( 0.567% of 110) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99439) BD ( 1) B 1 -Br 2 ( 37.24%) 0.6102* B 1 s( 33.29%)p 2.00( 66.51%)d 0.01( 0.20%) 0.0000 -0.5770 -0.0027 0.0000 0.0000 0.0000 -0.8143 -0.0453 0.0000 0.0000 0.0000 0.0000 0.0000 0.0394 0.0212 ( 62.76%) 0.7922*Br 2 s( 21.75%)p 3.59( 78.04%)d 0.01( 0.21%) 0.0000 0.0000 0.0000 -0.4653 0.0308 -0.0025 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8827 0.0352 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0410 0.0000 0.0210 2. (1.99439) BD ( 1) B 1 -Br 3 ( 37.24%) 0.6102* B 1 s( 33.29%)p 2.00( 66.51%)d 0.01( 0.20%) 0.0000 0.5770 0.0027 0.0000 -0.7052 -0.0392 -0.4071 -0.0226 0.0000 0.0000 0.0341 0.0000 0.0000 0.0197 -0.0212 ( 62.76%) 0.7922*Br 3 s( 21.75%)p 3.59( 78.04%)d 0.01( 0.21%) 0.0000 0.0000 0.0000 0.4653 -0.0308 0.0025 -0.0002 0.0000 0.0000 0.0000 0.7644 0.0305 0.0000 0.0000 0.4414 0.0176 0.0000 0.0000 0.0000 0.0000 0.0000 0.0355 0.0000 0.0000 0.0000 0.0000 0.0000 0.0205 0.0000 -0.0210 3. (1.99439) BD ( 1) B 1 -Br 4 ( 37.24%) 0.6102* B 1 s( 33.29%)p 2.00( 66.51%)d 0.01( 0.20%) 0.0000 0.5770 0.0027 0.0000 0.7052 0.0392 -0.4071 -0.0226 0.0000 0.0000 -0.0341 0.0000 0.0000 0.0197 -0.0212 ( 62.76%) 0.7922*Br 4 s( 21.75%)p 3.59( 78.04%)d 0.01( 0.21%) 0.0000 0.0000 0.0000 0.4653 -0.0308 0.0025 -0.0002 0.0000 0.0000 0.0000 -0.7644 -0.0305 0.0000 0.0000 0.4414 0.0176 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0355 0.0000 0.0000 0.0000 0.0000 0.0000 0.0205 0.0000 -0.0210 4. (1.99930) BD ( 2) B 1 -Br 4 ( 10.91%) 0.3303* B 1 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9958 -0.0603 0.0000 0.0598 -0.0345 0.0000 0.0000 ( 89.09%) 0.9439*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 0.9994 -0.0091 0.0000 0.0000 0.0000 -0.0301 0.0000 0.0174 0.0000 0.0000 0.0000 0.0000 5. (1.99983) 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. (1.99956) 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. (1.99998) 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. (1.99998) 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. (1.99967) 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. (1.99996) 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. (1.99993) 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 -0.0005 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. (1.99992) 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. (1.99988) 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. (1.99995) 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. (1.99956) 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. (1.99999) 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. (1.99975) 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. (1.99990) 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. (1.99996) 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. (1.99989) 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. (1.99992) 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. (1.99995) 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. (1.99956) 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. (1.99999) 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. (1.99975) 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. (1.99990) 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. (1.99996) 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. (1.99989) 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. (1.99992) 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. (1.98389) LP ( 1)Br 2 s( 78.32%)p 0.28( 21.68%)d 0.00( 0.00%) 0.0000 -0.0001 -0.0006 0.8849 0.0095 -0.0011 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.4655 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0053 0.0000 0.0044 49. (1.93565) 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 -0.0112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 -0.0181 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. (1.81979) LP ( 3)Br 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0114 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0334 0.0000 0.0000 0.0000 0.0000 51. (1.98389) LP ( 1)Br 3 s( 78.32%)p 0.28( 21.68%)d 0.00( 0.00%) 0.0000 -0.0001 -0.0006 0.8849 0.0095 -0.0011 0.0001 0.0000 0.0000 -0.0005 -0.4032 -0.0053 0.0000 -0.0003 -0.2328 -0.0031 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0027 0.0000 0.0044 52. (1.93565) 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 0.0056 0.0000 -0.0001 0.8658 -0.0097 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0091 0.0000 0.0000 0.0000 0.0000 0.0005 -0.0157 0.0000 0.0000 53. (1.81979) LP ( 3)Br 3 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0114 0.0000 0.0000 0.0000 0.0290 0.0000 0.0167 0.0000 0.0000 0.0000 0.0000 54. (1.98389) LP ( 1)Br 4 s( 78.32%)p 0.28( 21.68%)d 0.00( 0.00%) 0.0000 -0.0001 -0.0006 0.8849 0.0095 -0.0011 0.0001 0.0000 0.0000 0.0005 0.4032 0.0053 0.0000 -0.0003 -0.2328 -0.0031 0.0000 0.0000 0.0000 0.0000 0.0001 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0027 0.0000 0.0044 55. (1.93565) 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 -0.0056 0.0000 -0.0001 0.8658 -0.0097 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0091 0.0000 0.0000 0.0000 0.0000 0.0005 -0.0157 0.0000 0.0000 56. (0.02181) RY*( 1) B 1 s( 0.00%)p 1.00( 94.48%)d 0.06( 5.52%) 0.0000 0.0000 0.0000 0.0000 -0.0653 0.9698 0.0000 0.0000 0.0000 0.0000 -0.2349 0.0000 0.0000 0.0000 0.0000 57. (0.02181) RY*( 2) B 1 s( 0.00%)p 1.00( 94.48%)d 0.06( 5.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0653 0.9698 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2349 0.0000 58. (0.00429) RY*( 3) B 1 s( 0.00%)p 1.00( 0.48%)d99.99( 99.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0689 0.0042 0.0000 0.8640 -0.4988 0.0000 0.0000 59. (0.00371) RY*( 4) B 1 s( 99.81%)p 0.00( 0.00%)d 0.00( 0.19%) 0.0000 -0.0031 0.9990 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0438 60. (0.00175) 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. (0.00171) RY*( 6) B 1 s( 0.00%)p 1.00( 5.75%)d16.38( 94.25%) 0.0000 0.0000 0.0000 0.0000 0.0338 0.2374 0.0000 0.0000 0.0000 0.0000 0.9708 0.0000 0.0000 0.0000 0.0000 62. (0.00171) RY*( 7) B 1 s( 0.00%)p 1.00( 5.75%)d16.38( 94.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0338 0.2374 0.0000 0.0000 0.0000 0.0000 0.0000 0.9708 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( 22.68%)p 0.00( 0.00%)d 3.41( 77.32%) 65. (0.00000) RY*(10) B 1 s( 77.65%)p 0.00( 0.00%)d 0.29( 22.35%) 66. (0.00100) RY*( 1)Br 2 s( 45.94%)p 0.94( 43.31%)d 0.23( 10.74%) 0.0000 0.0000 0.0000 0.0088 0.6376 0.2289 -0.0219 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0372 0.6571 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2424 0.0000 0.2207 67. (0.00081) RY*( 2)Br 2 s( 0.00%)p 1.00( 53.30%)d 0.88( 46.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0042 0.7301 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. (0.00056) RY*( 3)Br 2 s( 0.00%)p 1.00( 74.65%)d 0.34( 25.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0070 0.8640 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5035 0.0000 0.0000 0.0000 0.0000 69. (0.00021) RY*( 4)Br 2 s( 12.24%)p 0.82( 10.03%)d 6.35( 77.74%) 0.0000 0.0000 0.0000 -0.0173 -0.0142 0.3379 0.0866 -0.0124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0503 -0.3126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8363 0.0000 -0.2793 70. (0.00010) RY*( 5)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 71. (0.00008) RY*( 6)Br 2 s( 0.00%)p 1.00( 46.73%)d 1.14( 53.27%) 72. (0.00004) RY*( 7)Br 2 s( 12.91%)p 2.72( 35.11%)d 4.03( 51.98%) 73. (0.00001) RY*( 8)Br 2 s( 79.89%)p 0.00( 0.12%)d 0.25( 19.99%) 74. (0.00001) RY*( 9)Br 2 s( 51.18%)p 0.23( 11.67%)d 0.73( 37.15%) 75. (0.00000) RY*(10)Br 2 s( 0.00%)p 1.00( 25.46%)d 2.93( 74.54%) 76. (0.00000) RY*(11)Br 2 s( 97.87%)p 0.00( 0.03%)d 0.02( 2.09%) 77. (0.00000) RY*(12)Br 2 s( 99.90%)p 0.00( 0.00%)d 0.00( 0.10%) 78. (0.00100) RY*( 1)Br 3 s( 45.94%)p 0.94( 43.31%)d 0.23( 10.74%) 0.0000 0.0000 0.0000 0.0088 0.6376 0.2289 -0.0219 0.0018 0.0000 0.0000 0.0322 -0.5690 0.0000 0.0000 0.0186 -0.3285 0.0000 0.0000 0.0000 0.0000 0.0000 0.2099 0.0000 0.0000 0.0000 0.0000 0.0000 0.1212 0.0000 0.2207 79. (0.00081) RY*( 2)Br 3 s( 0.00%)p 1.00( 53.30%)d 0.88( 46.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 0.3650 0.0000 0.0000 0.0036 -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. (0.00056) RY*( 3)Br 3 s( 0.00%)p 1.00( 74.65%)d 0.34( 25.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0070 0.8640 0.0000 0.0000 0.0000 0.4361 0.0000 0.2518 0.0000 0.0000 0.0000 0.0000 81. (0.00021) RY*( 4)Br 3 s( 12.24%)p 0.82( 10.03%)d 6.35( 77.74%) 0.0000 0.0000 0.0000 -0.0173 -0.0142 0.3379 0.0866 -0.0124 0.0000 0.0000 -0.0435 0.2708 0.0000 0.0000 -0.0251 0.1563 0.0000 0.0000 0.0000 0.0000 0.0000 0.7242 0.0000 0.0000 0.0000 0.0000 0.0000 0.4181 0.0000 -0.2793 82. (0.00010) RY*( 5)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 83. (0.00008) RY*( 6)Br 3 s( 0.00%)p 1.00( 46.73%)d 1.14( 53.27%) 84. (0.00004) RY*( 7)Br 3 s( 12.91%)p 2.72( 35.11%)d 4.03( 51.98%) 85. (0.00000) RY*( 8)Br 3 s( 98.12%)p 0.00( 0.08%)d 0.02( 1.80%) 86. (0.00000) RY*( 9)Br 3 s( 0.00%)p 1.00( 25.46%)d 2.93( 74.54%) 87. (0.00001) RY*(10)Br 3 s( 43.30%)p 0.27( 11.48%)d 1.04( 45.22%) 88. (0.00001) RY*(11)Br 3 s( 87.52%)p 0.00( 0.27%)d 0.14( 12.21%) 89. (0.00000) RY*(12)Br 3 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 90. (0.00100) RY*( 1)Br 4 s( 45.94%)p 0.94( 43.31%)d 0.23( 10.74%) 0.0000 0.0000 0.0000 0.0088 0.6376 0.2289 -0.0219 0.0018 0.0000 0.0000 -0.0322 0.5690 0.0000 0.0000 0.0186 -0.3285 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2099 0.0000 0.0000 0.0000 0.0000 0.0000 0.1212 0.0000 0.2207 91. (0.00081) RY*( 2)Br 4 s( 0.00%)p 1.00( 53.30%)d 0.88( 46.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 0.3650 0.0000 0.0000 -0.0036 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. (0.00057) RY*( 3)Br 4 s( 0.00%)p 1.00( 74.66%)d 0.34( 25.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0096 0.8640 0.0000 0.0000 0.0000 -0.4359 0.0000 0.2517 0.0000 0.0000 0.0000 0.0000 93. (0.00021) RY*( 4)Br 4 s( 12.24%)p 0.82( 10.03%)d 6.35( 77.74%) 0.0000 0.0000 0.0000 -0.0173 -0.0142 0.3379 0.0866 -0.0124 0.0000 0.0000 0.0435 -0.2708 0.0000 0.0000 -0.0251 0.1563 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7242 0.0000 0.0000 0.0000 0.0000 0.0000 0.4181 0.0000 -0.2793 94. (0.00010) RY*( 5)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 95. (0.00008) RY*( 6)Br 4 s( 0.00%)p 1.00( 46.73%)d 1.14( 53.27%) 96. (0.00004) RY*( 7)Br 4 s( 12.91%)p 2.72( 35.11%)d 4.03( 51.98%) 97. (0.00001) RY*( 8)Br 4 s( 74.60%)p 0.10( 7.77%)d 0.24( 17.64%) 98. (0.00000) RY*( 9)Br 4 s( 0.00%)p 1.00( 25.46%)d 2.93( 74.54%) 99. (0.00000) RY*(10)Br 4 s( 98.31%)p 0.00( 0.14%)d 0.02( 1.55%) 100. (0.00000) RY*(11)Br 4 s( 99.90%)p 0.00( 0.00%)d 0.00( 0.10%) 101. (0.00001) RY*(12)Br 4 s( 56.03%)p 0.07( 3.92%)d 0.71( 40.04%) 102. (0.06813) BD*( 1) B 1 -Br 2 ( 62.76%) 0.7922* B 1 s( 33.29%)p 2.00( 66.51%)d 0.01( 0.20%) 0.0000 -0.5770 -0.0027 0.0000 0.0000 0.0000 -0.8143 -0.0453 0.0000 0.0000 0.0000 0.0000 0.0000 0.0394 0.0212 ( 37.24%) -0.6102*Br 2 s( 21.75%)p 3.59( 78.04%)d 0.01( 0.21%) 0.0000 0.0000 0.0000 -0.4653 0.0308 -0.0025 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8827 0.0352 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0410 0.0000 0.0210 103. (0.06813) BD*( 1) B 1 -Br 3 ( 62.76%) 0.7922* B 1 s( 33.29%)p 2.00( 66.51%)d 0.01( 0.20%) 0.0000 0.5770 0.0027 0.0000 -0.7052 -0.0392 -0.4071 -0.0226 0.0000 0.0000 0.0341 0.0000 0.0000 0.0197 -0.0212 ( 37.24%) -0.6102*Br 3 s( 21.75%)p 3.59( 78.04%)d 0.01( 0.21%) 0.0000 0.0000 0.0000 0.4653 -0.0308 0.0025 -0.0002 0.0000 0.0000 0.0000 0.7644 0.0305 0.0000 0.0000 0.4414 0.0176 0.0000 0.0000 0.0000 0.0000 0.0000 0.0355 0.0000 0.0000 0.0000 0.0000 0.0000 0.0205 0.0000 -0.0210 104. (0.06813) BD*( 1) B 1 -Br 4 ( 62.76%) 0.7922* B 1 s( 33.29%)p 2.00( 66.51%)d 0.01( 0.20%) 0.0000 0.5770 0.0027 0.0000 0.7052 0.0392 -0.4071 -0.0226 0.0000 0.0000 -0.0341 0.0000 0.0000 0.0197 -0.0212 ( 37.24%) -0.6102*Br 4 s( 21.75%)p 3.59( 78.04%)d 0.01( 0.21%) 0.0000 0.0000 0.0000 0.4653 -0.0308 0.0025 -0.0002 0.0000 0.0000 0.0000 -0.7644 -0.0305 0.0000 0.0000 0.4414 0.0176 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0355 0.0000 0.0000 0.0000 0.0000 0.0000 0.0205 0.0000 -0.0210 105. (0.35339) BD*( 2) B 1 -Br 4 ( 89.09%) 0.9439* B 1 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9958 -0.0603 0.0000 0.0598 -0.0345 0.0000 0.0000 ( 10.91%) -0.3303*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 0.9994 -0.0091 0.0000 0.0000 0.0000 -0.0301 0.0000 0.0174 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 90.0 330.0 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 -- -- 90.0 120.0 -- -- -- -- 53. LP ( 3)Br 3 -- -- 0.0 0.0 -- -- -- -- 55. LP ( 2)Br 4 -- -- 90.0 60.0 -- -- -- -- 105. BD*( 2) B 1 -Br 4 90.0 330.0 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 2.37 1.22 0.048 2. BD ( 1) B 1 -Br 3 / 56. RY*( 1) B 1 1.78 1.22 0.042 2. BD ( 1) B 1 -Br 3 / 57. RY*( 2) B 1 0.59 1.22 0.024 3. BD ( 1) B 1 -Br 4 / 56. RY*( 1) B 1 1.78 1.22 0.042 3. BD ( 1) B 1 -Br 4 / 57. RY*( 2) B 1 0.59 1.22 0.024 7. CR ( 2)Br 2 / 57. RY*( 2) B 1 3.68 64.65 0.438 7. CR ( 2)Br 2 / 59. RY*( 4) B 1 0.97 64.71 0.223 8. CR ( 3)Br 2 / 57. RY*( 2) B 1 9.37 12.42 0.306 8. CR ( 3)Br 2 / 59. RY*( 4) B 1 0.87 12.48 0.093 8. CR ( 3)Br 2 /103. BD*( 1) B 1 -Br 3 0.83 12.05 0.091 8. CR ( 3)Br 2 /104. BD*( 1) B 1 -Br 4 0.83 12.05 0.091 12. CR ( 7)Br 2 / 57. RY*( 2) B 1 0.79 7.02 0.067 21. CR ( 2)Br 3 / 56. RY*( 1) B 1 2.76 64.65 0.379 21. CR ( 2)Br 3 / 57. RY*( 2) B 1 0.92 64.65 0.219 21. CR ( 2)Br 3 / 59. RY*( 4) B 1 0.97 64.71 0.223 22. CR ( 3)Br 3 / 56. RY*( 1) B 1 7.03 12.42 0.265 22. CR ( 3)Br 3 / 57. RY*( 2) B 1 2.34 12.42 0.153 22. CR ( 3)Br 3 / 59. RY*( 4) B 1 0.87 12.48 0.093 22. CR ( 3)Br 3 /102. BD*( 1) B 1 -Br 2 0.83 12.05 0.091 22. CR ( 3)Br 3 /104. BD*( 1) B 1 -Br 4 0.83 12.05 0.091 35. CR ( 2)Br 4 / 56. RY*( 1) B 1 2.76 64.65 0.379 35. CR ( 2)Br 4 / 57. RY*( 2) B 1 0.92 64.65 0.219 35. CR ( 2)Br 4 / 59. RY*( 4) B 1 0.97 64.71 0.223 36. CR ( 3)Br 4 / 56. RY*( 1) B 1 7.03 12.42 0.265 36. CR ( 3)Br 4 / 57. RY*( 2) B 1 2.34 12.42 0.153 36. CR ( 3)Br 4 / 59. RY*( 4) B 1 0.87 12.48 0.093 36. CR ( 3)Br 4 /102. BD*( 1) B 1 -Br 2 0.83 12.05 0.091 36. CR ( 3)Br 4 /103. BD*( 1) B 1 -Br 3 0.83 12.05 0.091 48. LP ( 1)Br 2 / 57. RY*( 2) B 1 13.58 1.52 0.128 48. LP ( 1)Br 2 / 59. RY*( 4) B 1 1.70 1.58 0.046 48. LP ( 1)Br 2 /103. BD*( 1) B 1 -Br 3 1.32 1.15 0.035 48. LP ( 1)Br 2 /104. BD*( 1) B 1 -Br 4 1.32 1.15 0.035 49. LP ( 2)Br 2 / 56. RY*( 1) B 1 1.82 0.78 0.034 49. LP ( 2)Br 2 /103. BD*( 1) B 1 -Br 3 8.40 0.42 0.053 49. LP ( 2)Br 2 /104. BD*( 1) B 1 -Br 4 8.40 0.42 0.053 50. LP ( 3)Br 2 / 60. RY*( 5) B 1 0.83 1.60 0.034 50. LP ( 3)Br 2 /105. BD*( 2) B 1 -Br 4 32.35 0.21 0.077 51. LP ( 1)Br 3 / 56. RY*( 1) B 1 10.19 1.52 0.111 51. LP ( 1)Br 3 / 57. RY*( 2) B 1 3.40 1.52 0.064 51. LP ( 1)Br 3 / 59. RY*( 4) B 1 1.70 1.58 0.046 51. LP ( 1)Br 3 /102. BD*( 1) B 1 -Br 2 1.32 1.15 0.035 51. LP ( 1)Br 3 /104. BD*( 1) B 1 -Br 4 1.32 1.15 0.035 52. LP ( 2)Br 3 / 57. RY*( 2) B 1 1.36 0.78 0.029 52. LP ( 2)Br 3 /102. BD*( 1) B 1 -Br 2 8.40 0.42 0.053 52. LP ( 2)Br 3 /104. BD*( 1) B 1 -Br 4 8.40 0.42 0.053 53. LP ( 3)Br 3 / 60. RY*( 5) B 1 0.83 1.60 0.034 53. LP ( 3)Br 3 /105. BD*( 2) B 1 -Br 4 32.35 0.21 0.077 54. LP ( 1)Br 4 / 56. RY*( 1) B 1 10.19 1.52 0.111 54. LP ( 1)Br 4 / 57. RY*( 2) B 1 3.40 1.52 0.064 54. LP ( 1)Br 4 / 59. RY*( 4) B 1 1.70 1.58 0.046 54. LP ( 1)Br 4 /102. BD*( 1) B 1 -Br 2 1.32 1.15 0.035 54. LP ( 1)Br 4 /103. BD*( 1) B 1 -Br 3 1.32 1.15 0.035 55. LP ( 2)Br 4 / 57. RY*( 2) B 1 1.36 0.78 0.029 55. LP ( 2)Br 4 /102. BD*( 1) B 1 -Br 2 8.40 0.42 0.053 55. LP ( 2)Br 4 /103. BD*( 1) B 1 -Br 3 8.40 0.42 0.053 105. BD*( 2) B 1 -Br 4 / 58. RY*( 3) B 1 1.76 1.39 0.104 105. BD*( 2) B 1 -Br 4 / 68. RY*( 3)Br 2 0.68 0.58 0.042 105. BD*( 2) B 1 -Br 4 / 80. RY*( 3)Br 3 0.68 0.58 0.042 105. BD*( 2) B 1 -Br 4 / 92. RY*( 3)Br 4 1.27 0.58 0.058 105. BD*( 2) B 1 -Br 4 / 98. RY*( 9)Br 4 0.56 0.68 0.041 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (BBr3) 1. BD ( 1) B 1 -Br 2 1.99439 -0.74694 57(g) 2. BD ( 1) B 1 -Br 3 1.99439 -0.74694 56(g),57(g) 3. BD ( 1) B 1 -Br 4 1.99439 -0.74694 56(g),57(g) 4. BD ( 2) B 1 -Br 4 1.99930 -0.34500 105(g) 5. CR ( 1) B 1 1.99983 -6.87187 6. CR ( 1)Br 2 2.00000 -476.75918 7. CR ( 2)Br 2 1.99995 -64.17396 57(v),59(v) 8. CR ( 3)Br 2 1.99956 -11.94728 57(v),59(v),103(v),104(v) 9. CR ( 4)Br 2 2.00000 -56.41077 10. CR ( 5)Br 2 1.99998 -6.53890 11. CR ( 6)Br 2 1.99998 -56.41324 12. CR ( 7)Br 2 1.99967 -6.54580 57(v) 13. CR ( 8)Br 2 2.00000 -56.41145 14. CR ( 9)Br 2 1.99996 -6.54129 105(v) 15. CR ( 10)Br 2 1.99993 -2.67013 16. CR ( 11)Br 2 2.00000 -2.66414 17. CR ( 12)Br 2 1.99992 -2.67207 18. CR ( 13)Br 2 1.99988 -2.67027 19. CR ( 14)Br 2 1.99996 -2.66748 20. CR ( 1)Br 3 2.00000 -476.75918 21. CR ( 2)Br 3 1.99995 -64.17396 56(v),59(v),57(v) 22. CR ( 3)Br 3 1.99956 -11.94728 56(v),57(v),59(v),102(v) 104(v) 23. CR ( 4)Br 3 1.99999 -56.41262 24. CR ( 5)Br 3 1.99975 -6.54407 25. CR ( 6)Br 3 1.99999 -56.41139 26. CR ( 7)Br 3 1.99990 -6.54063 27. CR ( 8)Br 3 2.00000 -56.41145 28. CR ( 9)Br 3 1.99996 -6.54129 105(v) 29. CR ( 10)Br 3 1.99989 -2.67024 30. CR ( 11)Br 3 1.99994 -2.67009 31. CR ( 12)Br 3 1.99998 -2.66612 32. CR ( 13)Br 3 1.99992 -2.67017 33. CR ( 14)Br 3 1.99996 -2.66748 34. CR ( 1)Br 4 2.00000 -476.75918 35. CR ( 2)Br 4 1.99995 -64.17396 56(v),59(v),57(v) 36. CR ( 3)Br 4 1.99956 -11.94728 56(v),57(v),59(v),102(v) 103(v) 37. CR ( 4)Br 4 1.99999 -56.41262 38. CR ( 5)Br 4 1.99975 -6.54407 39. CR ( 6)Br 4 1.99999 -56.41139 40. CR ( 7)Br 4 1.99990 -6.54063 41. CR ( 8)Br 4 2.00000 -56.41145 42. CR ( 9)Br 4 1.99996 -6.54128 43. CR ( 10)Br 4 1.99989 -2.67024 44. CR ( 11)Br 4 1.99994 -2.67009 45. CR ( 12)Br 4 1.99998 -2.66612 46. CR ( 13)Br 4 1.99992 -2.67017 47. CR ( 14)Br 4 1.99996 -2.66748 48. LP ( 1)Br 2 1.98389 -1.04543 57(v),59(v),103(v),104(v) 49. LP ( 2)Br 2 1.93565 -0.31074 103(v),104(v),56(v) 50. LP ( 3)Br 2 1.81979 -0.31279 105(v),60(v) 51. LP ( 1)Br 3 1.98389 -1.04543 56(v),57(v),59(v),102(v) 104(v) 52. LP ( 2)Br 3 1.93565 -0.31074 102(v),104(v),57(v) 53. LP ( 3)Br 3 1.81979 -0.31279 105(v),60(v) 54. LP ( 1)Br 4 1.98389 -1.04543 56(v),57(v),59(v),102(v) 103(v) 55. LP ( 2)Br 4 1.93565 -0.31074 102(v),103(v),57(v) 56. RY*( 1) B 1 0.02181 0.47188 57. RY*( 2) B 1 0.02181 0.47188 58. RY*( 3) B 1 0.00429 1.28242 59. RY*( 4) B 1 0.00371 0.53289 60. RY*( 5) B 1 0.00175 1.28924 61. RY*( 6) B 1 0.00171 1.51766 62. RY*( 7) B 1 0.00171 1.51766 63. RY*( 8) B 1 0.00007 0.41770 64. RY*( 9) B 1 0.00003 1.91322 65. RY*( 10) B 1 0.00000 2.91006 66. RY*( 1)Br 2 0.00100 0.91849 67. RY*( 2)Br 2 0.00081 0.53912 68. RY*( 3)Br 2 0.00056 0.47466 69. RY*( 4)Br 2 0.00021 0.97357 70. RY*( 5)Br 2 0.00010 0.45320 71. RY*( 6)Br 2 0.00008 0.77935 72. RY*( 7)Br 2 0.00004 0.75140 73. RY*( 8)Br 2 0.00001 1.40858 74. RY*( 9)Br 2 0.00001 0.63063 75. RY*( 10)Br 2 0.00000 0.57747 76. RY*( 11)Br 2 0.00000 51.73555 77. RY*( 12)Br 2 0.00000 29.00129 78. RY*( 1)Br 3 0.00100 0.91849 79. RY*( 2)Br 3 0.00081 0.53912 80. RY*( 3)Br 3 0.00056 0.47466 81. RY*( 4)Br 3 0.00021 0.97357 82. RY*( 5)Br 3 0.00010 0.45320 83. RY*( 6)Br 3 0.00008 0.77935 84. RY*( 7)Br 3 0.00004 0.75140 85. RY*( 8)Br 3 0.00000 51.80836 86. RY*( 9)Br 3 0.00000 0.57747 87. RY*( 10)Br 3 0.00001 0.56602 88. RY*( 11)Br 3 0.00001 1.35427 89. RY*( 12)Br 3 0.00000 29.04741 90. RY*( 1)Br 4 0.00100 0.91849 91. RY*( 2)Br 4 0.00081 0.53912 92. RY*( 3)Br 4 0.00057 0.47457 93. RY*( 4)Br 4 0.00021 0.97357 94. RY*( 5)Br 4 0.00010 0.45320 95. RY*( 6)Br 4 0.00008 0.77935 96. RY*( 7)Br 4 0.00004 0.75140 97. RY*( 8)Br 4 0.00001 0.70002 98. RY*( 9)Br 4 0.00000 0.57747 99. RY*( 10)Br 4 0.00000 51.83421 100. RY*( 11)Br 4 0.00000 29.10728 101. RY*( 12)Br 4 0.00001 1.13454 102. BD*( 1) B 1 -Br 2 0.06813 0.10590 103. BD*( 1) B 1 -Br 3 0.06813 0.10590 104. BD*( 1) B 1 -Br 4 0.06813 0.10590 105. BD*( 2) B 1 -Br 4 0.35339 -0.10493 58(g),92(g),68(v),80(v) 98(g) ------------------------------- Total Lewis 109.37683 ( 99.4335%) Valence non-Lewis 0.55778 ( 0.5071%) Rydberg non-Lewis 0.06538 ( 0.0594%) ------------------------------- 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 --- -0.0077 -0.0074 0.0113 33.9545 34.1451 34.1451 Low frequencies --- 148.3906 148.3924 258.5061 Diagonal vibrational polarizability: 14.2742487 14.2732778 0.2760686 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 -- 148.3906 148.3924 258.5061 Red. masses -- 68.5675 68.5685 78.9183 Frc consts -- 0.8896 0.8896 3.1072 IR Inten -- 0.0318 0.0318 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 -0.39 0.00 0.00 0.00 0.39 0.00 0.00 0.00 0.00 2 35 0.55 0.00 0.00 0.00 0.51 0.00 0.00 0.58 0.00 3 35 -0.25 -0.46 0.00 0.46 -0.28 0.00 -0.50 -0.29 0.00 4 35 -0.25 0.46 0.00 -0.46 -0.28 0.00 0.50 -0.29 0.00 4 5 6 A2" E' E' Frequencies -- 401.9614 742.2816 742.3073 Red. masses -- 11.4470 11.7032 11.7032 Frc consts -- 1.0897 3.7992 3.7995 IR Inten -- 1.6575 291.4560 291.4567 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 1.00 0.99 0.00 0.00 0.00 0.99 0.00 2 35 0.00 0.00 -0.05 -0.01 0.00 0.00 0.00 -0.08 0.00 3 35 0.00 0.00 -0.05 -0.06 -0.03 0.00 -0.03 -0.03 0.00 4 35 0.00 0.00 -0.05 -0.06 0.03 0.00 0.03 -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 -- 1581.104911581.104913162.20982 X 0.98196 0.18911 0.00000 Y -0.18911 0.98196 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) 0.05478 0.05478 0.02739 Rotational constants (GHZ): 1.14144 1.14144 0.57072 Zero-point vibrational energy 14605.4 (Joules/Mol) 3.49078 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 213.50 213.50 371.93 578.33 1067.98 (Kelvin) 1068.01 Zero-point correction= 0.005563 (Hartree/Particle) Thermal correction to Energy= 0.010663 Thermal correction to Enthalpy= 0.011608 Thermal correction to Gibbs Free Energy= -0.025378 Sum of electronic and zero-point Energies= -7740.069755 Sum of electronic and thermal Energies= -7740.064655 Sum of electronic and thermal Enthalpies= -7740.063710 Sum of electronic and thermal Free Energies= -7740.100696 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.691 14.486 77.842 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.423 Rotational 0.889 2.981 26.887 Vibrational 4.914 8.524 8.532 Vibration 1 0.618 1.904 2.693 Vibration 2 0.618 1.904 2.693 Vibration 3 0.667 1.748 1.672 Vibration 4 0.768 1.466 0.955 Q Log10(Q) Ln(Q) Total Bot 0.470908D+12 11.672936 26.877929 Total V=0 0.170489D+15 14.231696 32.769691 Vib (Bot) 0.183135D-01 -1.737228 -4.000116 Vib (Bot) 1 0.136709D+01 0.135796 0.312682 Vib (Bot) 2 0.136707D+01 0.135790 0.312669 Vib (Bot) 3 0.751913D+00 -0.123832 -0.285135 Vib (Bot) 4 0.442779D+00 -0.353813 -0.814684 Vib (V=0) 0.663027D+01 0.821531 1.891646 Vib (V=0) 1 0.195565D+01 0.291292 0.670724 Vib (V=0) 2 0.195564D+01 0.291288 0.670715 Vib (V=0) 3 0.140298D+01 0.147052 0.338599 Vib (V=0) 4 0.116787D+01 0.067395 0.155184 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.153290D+09 8.185513 18.847841 Rotational 0.167746D+06 5.224651 12.030204 ***** 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 0.000000000 -0.012629794 0.000000000 3 35 -0.010937723 0.006314897 0.000000000 4 35 0.010937723 0.006314898 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.012629794 RMS 0.006314897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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: X1 Y1 Z1 X2 Y2 X1 0.21396 Y1 0.00000 0.21398 Z1 0.00000 0.00000 0.06433 X2 -0.01872 0.00000 0.00000 0.02526 Y2 0.00000 -0.12393 0.00000 0.00000 0.16078 Z2 0.00000 0.00000 -0.02144 0.00000 0.00000 X3 -0.09762 0.04556 0.00000 -0.00327 0.01176 Y3 0.04556 -0.04502 0.00000 0.01448 -0.01842 Z3 0.00000 0.00000 -0.02144 0.00000 0.00000 X4 -0.09762 -0.04556 0.00000 -0.00327 -0.01176 Y4 -0.04556 -0.04502 0.00000 -0.01448 -0.01842 Z4 0.00000 0.00000 -0.02144 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.00947 X3 0.00000 0.12690 Y3 0.00000 -0.05868 0.05914 Z3 0.00599 0.00000 0.00000 0.00947 X4 0.00000 -0.02600 -0.00136 0.00000 0.12690 Y4 0.00000 0.00136 0.00431 0.00000 0.05868 Z4 0.00599 0.00000 0.00000 0.00599 0.00000 Y4 Z4 Y4 0.05914 Z4 0.00000 0.00947 ITU= 0 Eigenvalues --- 0.05657 0.05658 0.07785 0.19958 0.30859 Eigenvalues --- 0.30861 Angle between quadratic step and forces= 0.00 degrees. ClnCor: largest displacement from symmetrization is 1.74D-06 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 6.28D-16 for atom 3. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.65465 -0.01263 0.00000 -0.06328 -0.06328 3.59137 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 3.16502 -0.01094 0.00000 -0.05480 -0.05480 3.11022 Y3 -1.82733 0.00631 0.00000 0.03164 0.03164 -1.79568 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -3.16502 0.01094 0.00000 0.05480 0.05480 -3.11022 Y4 -1.82733 0.00631 0.00000 0.03164 0.03164 -1.79568 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.012630 0.000450 NO RMS Force 0.006315 0.000300 NO Maximum Displacement 0.063282 0.001800 NO RMS Displacement 0.031641 0.001200 NO Predicted change in Energy=-1.198872D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-132-1-1\Freq\RB3LYP\6-31G(d,p)\B1Br3\SCAN-USER-1\03-May-2 018\0\\# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\BBr3 optimised frequency\\0,1\B,0.,-0.0000003182,0.\Br,-0.000000064,1.93395 7,0.\Br,1.6748561994,-0.9669789218,0.\Br,-1.6748561354,-0.9669790327,0 .\\Version=ES64L-G09RevD.01\State=1-A1'\HF=-7740.075318\RMSD=7.473e-09 \RMSF=6.315e-03\ZeroPoint=0.0055629\Thermal=0.0106634\Dipole=0.,0.,0.\ DipoleDeriv=1.7535696,0.,0.,0.,1.7535734,0.,0.,0.,0.1337399,-0.1646144 ,0.,0.,0.,-1.0043358,0.,0.,0.,-0.0445798,-0.7944416,0.36363,0.,0.36362 1,-0.3745817,0.,0.,0.,-0.0445799,-0.7944415,-0.36363,0.,-0.3636211,-0. 3745818,0.,0.,0.,-0.0445799\Polar=74.7881862,0.,74.7882352,0.,0.,36.64 9492\PG=D03H [O(B1),3C2(Br1)]\NImag=0\\0.21396216,0.,0.21397828,0.,0., 0.06432510,-0.01871560,0.,0.,0.02525965,0.,-0.12392964,0.,0.,0.1607773 2,0.,0.,-0.02144172,0.,0.,0.00946855,-0.09762471,0.04556024,0.,-0.0032 7089,0.01176347,0.,0.12689791,0.04555797,-0.04502171,0.,0.01448418,-0. 01842497,0.,-0.05868087,0.05913907,0.,0.,-0.02144170,0.,0.,0.00598658, 0.,0.,0.00946855,-0.09762471,-0.04556024,0.,-0.00327089,-0.01176347,0. ,-0.02600202,-0.00136036,0.,0.12689790,-0.04555798,-0.04502172,0.,-0.0 1448418,-0.01842498,0.,0.00136035,0.00430615,0.,0.05868088,0.05913907, 0.,0.,-0.02144170,0.,0.,0.00598658,0.,0.,0.00598658,0.,0.,0.00946855\\ 0.,0.,0.,0.,0.01262979,0.,0.01093772,-0.00631490,0.,-0.01093772,-0.006 31490,0.\\\@ TERENCE, THIS IS STUPID STUFF: YOU EAT YOUR VICTUALS FAST ENOUGH; THERE CAN'T BE MUCH AMISS, 'TIS CLEAR TO SEE THE RATE YOU DRINK YOUR BEER. BUT OH, GOOD LORD, THE VERSE YOU MAKE, IT GIVES A CHAP THE BELLY-ACHE. THE COW, THE OLD COW, SHE IS DEAD; IT SLEEPS WELL, THE HORNED HEAD: WE POOR LADS, 'TIS OUR TURN NOW TO HEAR SUCH TUNES AS KILLED THE COW. PRETTY FRIENDSHIP 'TIS TO RHYME YOUR FRIENDS TO DEATH BEFORE THEIR TIME. MOPING, MELANCHOLY MAD: COME PIPE A TUNE TO DANCE TO, LAD. -- A. E. HOUSMAN Job cpu time: 0 days 0 hours 0 minutes 54.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Thu May 3 16:48:50 2018.