Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6436. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 10-May-2018 ****************************************** %chk=H:\3rdYearLab\Inorganic Comp\AS_BH3_OPT_631G.chk Default route: MaxDisk=10GB ------------------------------------------------------------- # freq b3lyp/gen pop=(nbo,full) geom=connectivity pseudo=read ------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,25=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0.00005 0. Br -0.28958 1.91216 0. Br 1.80077 -0.70531 0. Br -1.51119 -1.20687 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 0.000051 0.000000 2 35 0 -0.289575 1.912163 0.000000 3 35 0 1.800765 -0.705306 0.000000 4 35 0 -1.511190 -1.206865 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.933915 0.000000 3 Br 1.933981 3.349726 0.000000 4 Br 1.933996 3.349728 3.349718 0.000000 Stoichiometry BBr3 Framework group CS[SG(BBr3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000051 0.000000 2 35 0 -0.289575 1.912163 0.000000 3 35 0 1.800765 -0.705306 0.000000 4 35 0 -1.511190 -1.206865 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1414396 1.1414307 0.5707176 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 5 No pseudopotential on this center. 2 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 3 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 4 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== There are 29 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 28 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 51.9529497891 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 5.26D-02 NBF= 28 10 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 28 10 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1161140. 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) = -64.4364538766 A.U. after 12 cycles NFock= 12 Conv=0.14D-08 -V/T= 2.7156 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 38 NOA= 13 NOB= 13 NVA= 25 NVB= 25 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 6 Len= 172 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=1137157. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 2.17D-15 6.67D-09 XBig12= 6.98D+01 5.66D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.17D-15 6.67D-09 XBig12= 5.77D+00 6.20D-01. 12 vectors produced by pass 2 Test12= 2.17D-15 6.67D-09 XBig12= 4.46D-02 1.12D-01. 12 vectors produced by pass 3 Test12= 2.17D-15 6.67D-09 XBig12= 7.85D-05 3.41D-03. 12 vectors produced by pass 4 Test12= 2.17D-15 6.67D-09 XBig12= 1.44D-07 1.16D-04. 9 vectors produced by pass 5 Test12= 2.17D-15 6.67D-09 XBig12= 2.82D-10 5.96D-06. 3 vectors produced by pass 6 Test12= 2.17D-15 6.67D-09 XBig12= 1.43D-13 1.03D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 72 with 12 vectors. Isotropic polarizability for W= 0.000000 46.73 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 (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.89864 -0.83672 -0.79055 -0.79054 -0.50782 Alpha occ. eigenvalues -- -0.42371 -0.42370 -0.37927 -0.32546 -0.32546 Alpha occ. eigenvalues -- -0.32052 -0.32051 -0.29605 Alpha virt. eigenvalues -- -0.08464 -0.00984 0.07169 0.07170 0.39368 Alpha virt. eigenvalues -- 0.40501 0.40503 0.44411 0.45356 0.45356 Alpha virt. eigenvalues -- 0.46290 0.50984 0.50986 0.51791 0.52340 Alpha virt. eigenvalues -- 0.52342 0.58322 1.16386 1.16386 1.33980 Alpha virt. eigenvalues -- 1.35894 1.35896 18.82985 19.13246 19.13258 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -6.89864 -0.83672 -0.79055 -0.79054 -0.50782 1 1 B 1S 0.99487 -0.10358 0.00001 -0.00001 -0.15774 2 2S 0.03530 0.19394 -0.00003 0.00001 0.33061 3 2PX 0.00000 0.00000 -0.04021 -0.13850 0.00000 4 2PY 0.00000 0.00003 0.13852 -0.04021 0.00002 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.01734 0.07863 -0.00002 0.00001 0.25524 7 3PX 0.00000 0.00000 0.00082 0.00285 -0.00001 8 3PY 0.00000 -0.00001 -0.00286 0.00083 -0.00001 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4D 0 -0.00029 -0.02070 0.00000 0.00000 -0.02202 11 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 4D+2 0.00000 -0.00001 -0.01951 -0.00332 0.00000 14 4D-2 0.00000 0.00000 -0.00332 0.01951 0.00000 15 2 Br 1S -0.00013 0.14154 0.22351 -0.02972 -0.08656 16 2S 0.00203 0.36251 0.59206 -0.07873 -0.27757 17 3PX -0.00009 0.00992 0.00777 -0.01190 0.03190 18 3PY 0.00063 -0.06552 -0.06089 0.00645 -0.21064 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 4PX 0.00017 0.00344 0.00269 -0.01023 0.01779 21 4PY -0.00110 -0.02273 -0.02645 0.00202 -0.11747 22 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 3 Br 1S -0.00013 0.14148 -0.13755 -0.17872 -0.08655 24 2S 0.00203 0.36236 -0.36434 -0.47340 -0.27754 25 3PX 0.00059 -0.06168 0.03831 0.04326 -0.19832 26 3PY -0.00023 0.02416 -0.00574 -0.02408 0.07769 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PX -0.00104 -0.02139 0.01808 0.01757 -0.11060 29 4PY 0.00041 0.00838 0.00134 -0.01337 0.04333 30 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 4 Br 1S -0.00013 0.14146 -0.08605 0.20847 -0.08655 32 2S 0.00203 0.36231 -0.22794 0.55221 -0.27754 33 3PX -0.00050 0.05175 -0.02475 0.04213 0.16642 34 3PY -0.00040 0.04134 -0.00688 0.03897 0.13292 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4PX 0.00087 0.01795 -0.01370 0.01700 0.09281 37 4PY 0.00070 0.01434 0.00077 0.01840 0.07413 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.42371 -0.42370 -0.37927 -0.32546 -0.32546 1 1 B 1S -0.00001 0.00000 0.00000 0.00000 0.00000 2 2S 0.00001 0.00000 0.00000 0.00000 0.00001 3 2PX 0.11144 0.33045 0.00000 -0.00899 -0.09987 4 2PY -0.33046 0.11145 0.00000 -0.09985 0.00897 5 2PZ 0.00000 0.00000 0.25073 0.00000 0.00000 6 3S 0.00003 -0.00002 0.00000 0.00001 -0.00001 7 3PX 0.03902 0.11568 0.00000 0.00683 0.07592 8 3PY -0.11566 0.03900 0.00000 0.07594 -0.00684 9 3PZ 0.00000 0.00000 0.17891 0.00000 0.00000 10 4D 0 0.00000 0.00000 0.00000 0.00000 0.00000 11 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00001 0.00000 0.00000 13 4D+2 0.01412 0.00178 0.00000 0.03611 -0.02168 14 4D-2 0.00178 -0.01412 0.00000 0.02168 0.03612 15 2 Br 1S 0.06421 -0.01135 0.00000 -0.00140 0.00034 16 2S 0.23194 -0.04099 0.00000 -0.03209 0.00786 17 3PX -0.02266 0.16936 0.00000 0.06473 0.40173 18 3PY 0.34111 -0.03526 0.00000 0.22346 0.00856 19 3PZ 0.00000 0.00000 0.27212 0.00000 0.00000 20 4PX -0.01406 0.11838 0.00000 0.05879 0.36675 21 4PY 0.22705 -0.02258 0.00000 0.20587 0.00735 22 4PZ 0.00000 0.00000 0.21565 0.00000 0.00000 23 3 Br 1S -0.04195 -0.04993 0.00000 0.00040 -0.00138 24 2S -0.15151 -0.18036 0.00000 0.00924 -0.03170 25 3PX -0.25316 -0.20803 0.00000 0.08696 0.23628 26 3PY -0.03624 0.19522 0.00000 0.38886 0.03065 27 3PZ 0.00000 0.00000 0.27205 0.00000 0.00000 28 4PX -0.17003 -0.13699 0.00000 0.07886 0.21744 29 4PY -0.02830 0.13338 0.00000 0.35516 0.02729 30 4PZ 0.00000 0.00000 0.21559 0.00000 0.00000 31 4 Br 1S -0.02228 0.06129 0.00000 0.00099 0.00103 32 2S -0.08048 0.22137 0.00000 0.02284 0.02385 33 3PX 0.18892 -0.21894 0.00000 -0.06738 0.29975 34 3PY -0.04714 -0.24685 0.00000 0.32538 -0.12350 35 3PZ 0.00000 0.00000 0.27203 0.00000 0.00000 36 4PX 0.12911 -0.14438 0.00000 -0.06043 0.27471 37 4PY -0.03567 -0.16576 0.00000 0.29785 -0.11184 38 4PZ 0.00000 0.00000 0.21557 0.00000 0.00000 11 12 13 14 15 O O O V V Eigenvalues -- -0.32052 -0.32051 -0.29605 -0.08464 -0.00984 1 1 B 1S 0.00000 0.00000 0.00000 0.00000 -0.19895 2 2S 0.00000 0.00000 0.00001 0.00000 0.30216 3 2PX 0.00000 0.00000 0.00002 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.00001 0.00000 -0.00006 5 2PZ -0.00002 0.00001 0.00000 0.55866 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 1.61412 7 3PX 0.00000 0.00000 -0.00001 0.00000 -0.00002 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.00008 9 3PZ -0.00002 0.00001 0.00000 0.63163 0.00000 10 4D 0 0.00000 0.00000 0.00000 0.00000 0.01031 11 4D+1 -0.00828 -0.02828 0.00000 0.00000 0.00000 12 4D-1 0.02828 -0.00828 0.00000 0.00000 0.00000 13 4D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 Br 1S 0.00000 0.00000 0.00000 0.00000 -0.07764 16 2S 0.00000 0.00000 0.00000 0.00000 -0.42169 17 3PX 0.00000 0.00000 0.34069 0.00000 -0.03521 18 3PY 0.00000 0.00000 0.05161 0.00000 0.23253 19 3PZ 0.45782 -0.06195 0.00000 -0.18639 0.00000 20 4PX 0.00000 0.00000 0.31472 0.00000 -0.08658 21 4PY 0.00000 0.00000 0.04767 0.00000 0.57176 22 4PZ 0.43167 -0.05841 0.00000 -0.30144 0.00000 23 3 Br 1S 0.00000 0.00000 0.00000 0.00000 -0.07765 24 2S 0.00000 0.00000 0.00001 0.00000 -0.42171 25 3PX 0.00000 0.00000 -0.12574 0.00000 0.21901 26 3PY 0.00000 0.00000 -0.32090 0.00000 -0.08577 27 3PZ -0.28262 -0.36552 0.00000 -0.18638 0.00000 28 4PX 0.00000 0.00000 -0.11615 0.00000 0.53850 29 4PY 0.00000 0.00000 -0.29646 0.00000 -0.21091 30 4PZ -0.26647 -0.34464 0.00000 -0.30142 0.00000 31 4 Br 1S 0.00000 0.00000 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0.12574 6 3S -0.02609 0.16790 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.04303 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.04302 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.05595 10 4D 0 0.00000 0.00000 0.00000 0.00000 0.00000 11 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 4D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 Br 1S 0.00000 -0.00018 0.00006 0.00254 0.00000 16 2S 0.00039 -0.00805 0.00007 0.00317 0.00000 17 3PX -0.00002 0.00064 0.00140 0.00230 0.00000 18 3PY -0.00089 0.02787 0.00230 0.07277 0.00000 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00772 20 4PX -0.00008 0.00090 0.00054 0.00217 0.00000 21 4PY -0.00367 0.03909 0.00217 0.05673 0.00000 22 4PZ 0.00000 0.00000 0.00000 0.00000 0.01806 23 3 Br 1S 0.00000 -0.00018 0.00225 0.00035 0.00000 24 2S 0.00039 -0.00805 0.00281 0.00043 0.00000 25 3PX -0.00079 0.02471 0.05470 0.01210 0.00000 26 3PY -0.00012 0.00379 0.01210 -0.00014 0.00000 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00772 28 4PX -0.00326 0.03466 0.04099 0.01139 0.00000 29 4PY -0.00050 0.00532 0.01139 -0.00219 0.00000 30 4PZ 0.00000 0.00000 0.00000 0.00000 0.01806 31 4 Br 1S 0.00000 -0.00018 0.00158 0.00101 0.00000 32 2S 0.00039 -0.00805 0.00198 0.00126 0.00000 33 3PX -0.00055 0.01740 0.02269 0.02495 0.00000 34 3PY -0.00035 0.01110 0.02495 0.00617 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00772 36 4PX -0.00229 0.02441 0.01381 0.02349 0.00000 37 4PY -0.00146 0.01557 0.02349 0.00080 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.01806 6 7 8 9 10 6 3S 0.14326 7 3PX 0.00000 0.04145 8 3PY 0.00000 0.00000 0.04144 9 3PZ 0.00000 0.00000 0.00000 0.06402 10 4D 0 0.00000 0.00000 0.00000 0.00000 0.00183 11 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 4D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 Br 1S -0.00400 -0.00014 -0.00616 0.00000 0.00012 16 2S -0.02974 -0.00081 -0.03542 0.00000 0.00017 17 3PX 0.00060 0.01617 0.00153 0.00000 0.00003 18 3PY 0.02624 0.00153 0.01288 0.00000 0.00131 19 3PZ 0.00000 0.00000 0.00000 0.01686 0.00000 20 4PX 0.00077 0.03284 0.00177 0.00000 0.00001 21 4PY 0.03375 0.00177 0.00686 0.00000 0.00022 22 4PZ 0.00000 0.00000 0.00000 0.03188 0.00000 23 3 Br 1S -0.00399 -0.00546 -0.00084 0.00000 0.00012 24 2S -0.02974 -0.03141 -0.00482 0.00000 0.00017 25 3PX 0.02328 0.00674 0.00805 0.00000 0.00117 26 3PY 0.00357 0.00805 0.00927 0.00000 0.00018 27 3PZ 0.00000 0.00000 0.00000 0.01685 0.00000 28 4PX 0.02994 0.00234 0.00930 0.00000 0.00019 29 4PY 0.00459 0.00930 0.02230 0.00000 0.00003 30 4PZ 0.00000 0.00000 0.00000 0.03188 0.00000 31 4 Br 1S -0.00399 -0.00385 -0.00245 0.00000 0.00012 32 2S -0.02974 -0.02212 -0.01411 0.00000 0.00017 33 3PX 0.01639 -0.00093 0.01660 0.00000 0.00082 34 3PY 0.01046 0.01660 -0.00017 0.00000 0.00052 35 3PZ 0.00000 0.00000 0.00000 0.01686 0.00000 36 4PX 0.02108 -0.00056 0.01917 0.00000 0.00014 37 4PY 0.01345 0.01917 0.00545 0.00000 0.00009 38 4PZ 0.00000 0.00000 0.00000 0.03188 0.00000 11 12 13 14 15 11 4D+1 0.00174 12 4D-1 0.00000 0.00174 13 4D+2 0.00000 0.00000 0.00474 14 4D-2 0.00000 0.00000 0.00000 0.00474 15 2 Br 1S 0.00000 0.00000 0.00069 0.00007 0.16524 16 2S 0.00000 0.00000 0.00192 0.00018 0.32533 17 3PX 0.00000 0.00000 0.00066 0.00178 0.00000 18 3PY 0.00000 0.00000 0.00491 0.00089 0.00000 19 3PZ 0.00005 0.00214 0.00000 0.00000 0.00000 20 4PX 0.00000 0.00000 0.00054 0.00295 0.00000 21 4PY 0.00000 0.00000 0.00118 0.00041 0.00000 22 4PZ 0.00007 0.00319 0.00000 0.00000 0.00000 23 3 Br 1S 0.00000 0.00000 0.00041 0.00035 0.00000 24 2S 0.00000 0.00000 0.00113 0.00097 0.00000 25 3PX 0.00000 0.00000 0.00152 0.00390 0.00000 26 3PY 0.00000 0.00000 0.00274 0.00009 0.00000 27 3PZ 0.00189 0.00029 0.00000 0.00000 0.00000 28 4PX 0.00000 0.00000 0.00011 0.00169 -0.00003 29 4PY 0.00000 0.00000 0.00235 0.00092 -0.00034 30 4PZ 0.00283 0.00043 0.00000 0.00000 0.00000 31 4 Br 1S 0.00000 0.00000 0.00004 0.00072 0.00000 32 2S 0.00000 0.00000 0.00010 0.00200 0.00000 33 3PX 0.00000 0.00000 0.00020 0.00431 0.00000 34 3PY 0.00000 0.00000 0.00234 0.00140 0.00000 35 3PZ 0.00133 0.00085 0.00000 0.00000 0.00000 36 4PX 0.00000 0.00000 0.00084 0.00147 0.00003 37 4PY 0.00000 0.00000 0.00259 0.00017 -0.00040 38 4PZ 0.00199 0.00127 0.00000 0.00000 0.00000 16 17 18 19 20 16 2S 1.24353 17 3PX 0.00000 0.62432 18 3PY 0.00000 0.00000 0.44536 19 3PZ 0.00000 0.00000 0.00000 0.57497 20 4PX 0.00000 0.37986 0.00000 0.00000 0.50332 21 4PY 0.00000 0.00000 0.21017 0.00000 0.00000 22 4PZ 0.00000 0.00000 0.00000 0.35329 0.00000 23 3 Br 1S 0.00000 0.00000 0.00000 0.00000 -0.00026 24 2S 0.00007 -0.00057 -0.00018 0.00000 -0.00409 25 3PX -0.00001 -0.00004 -0.00005 0.00000 -0.00126 26 3PY -0.00074 -0.00009 -0.00010 0.00000 -0.00348 27 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 28 4PX 0.00032 -0.00138 -0.00134 0.00000 -0.00463 29 4PY -0.00516 -0.00353 -0.00338 0.00000 -0.01544 30 4PZ 0.00000 0.00000 0.00000 -0.00086 0.00000 31 4 Br 1S 0.00000 0.00000 0.00000 0.00000 -0.00013 32 2S 0.00007 -0.00030 -0.00046 0.00000 -0.00218 33 3PX 0.00010 0.00000 -0.00002 0.00000 -0.00003 34 3PY -0.00085 -0.00005 -0.00020 0.00000 -0.00187 35 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 36 4PX 0.00089 -0.00003 -0.00046 0.00000 0.00058 37 4PY -0.00573 -0.00199 -0.00714 0.00000 -0.00875 38 4PZ 0.00000 0.00000 0.00000 -0.00086 0.00000 21 22 23 24 25 21 4PY 0.22359 22 4PZ 0.00000 0.47251 23 3 Br 1S -0.00011 0.00000 0.16524 24 2S -0.00075 0.00000 0.32533 1.24352 25 3PX -0.00129 0.00000 0.00000 0.00000 0.46609 26 3PY -0.00361 0.00000 0.00000 0.00000 0.00000 27 3PZ 0.00000 -0.00086 0.00000 0.00000 0.00000 28 4PX -0.00347 0.00000 0.00000 0.00000 0.22982 29 4PY -0.01333 0.00000 0.00000 0.00000 0.00000 30 4PZ 0.00000 -0.00613 0.00000 0.00000 0.00000 31 4 Br 1S -0.00024 0.00000 0.00000 0.00000 0.00000 32 2S -0.00266 0.00000 0.00000 0.00007 -0.00065 33 3PX -0.00035 0.00000 0.00000 -0.00082 -0.00026 34 3PY -0.00738 0.00000 0.00000 0.00007 0.00000 35 3PZ 0.00000 -0.00086 0.00000 0.00000 0.00000 36 4PX -0.00042 0.00000 -0.00040 -0.00539 -0.00924 37 4PY -0.02829 0.00000 0.00003 0.00056 0.00008 38 4PZ 0.00000 -0.00613 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PY 0.60357 27 3PZ 0.00000 0.57498 28 4PX 0.00000 0.00000 0.25599 29 4PY 0.36021 0.00000 0.00000 0.47097 30 4PZ 0.00000 0.35330 0.00000 0.00000 0.47252 31 4 Br 1S 0.00000 0.00000 -0.00033 -0.00004 0.00000 32 2S -0.00010 0.00000 -0.00406 -0.00078 0.00000 33 3PX -0.00001 0.00000 -0.00935 -0.00052 0.00000 34 3PY 0.00000 0.00000 0.00014 0.00010 0.00000 35 3PZ 0.00000 -0.00001 0.00000 0.00000 -0.00086 36 4PX -0.00059 0.00000 -0.03635 -0.00269 0.00000 37 4PY 0.00012 0.00000 0.00094 0.00122 0.00000 38 4PZ 0.00000 -0.00086 0.00000 0.00000 -0.00613 31 32 33 34 35 31 4 Br 1S 0.16524 32 2S 0.32533 1.24352 33 3PX 0.00000 0.00000 0.51413 34 3PY 0.00000 0.00000 0.00000 0.55555 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.57498 36 4PX 0.00000 0.00000 0.27538 0.00000 0.00000 37 4PY 0.00000 0.00000 0.00000 0.31466 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.35330 36 37 38 36 4PX 0.33109 37 4PY 0.00000 0.39586 38 4PZ 0.00000 0.00000 0.47252 Gross orbital populations: 1 1 1 B 1S 1.99530 2 2S 0.62845 3 2PX 0.56725 4 2PY 0.56728 5 2PZ 0.25902 6 3S 0.36800 7 3PX 0.13371 8 3PY 0.13367 9 3PZ 0.26619 10 4D 0 0.00742 11 4D+1 0.00990 12 4D-1 0.00990 13 4D+2 0.02902 14 4D-2 0.02902 15 2 Br 1S 0.48283 16 2S 1.48973 17 3PX 1.02129 18 3PY 0.79203 19 3PZ 0.95329 20 4PX 0.88403 21 4PY 0.51037 22 4PZ 0.86502 23 3 Br 1S 0.48283 24 2S 1.48973 25 3PX 0.81857 26 3PY 0.99472 27 3PZ 0.95330 28 4PX 0.55365 29 4PY 0.84081 30 4PZ 0.86503 31 4 Br 1S 0.48283 32 2S 1.48973 33 3PX 0.88011 34 3PY 0.93318 35 3PZ 0.95330 36 4PX 0.65397 37 4PY 0.74048 38 4PZ 0.86504 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.922184 0.360663 0.360646 0.360639 2 Br 0.360663 6.790137 -0.076103 -0.076103 3 Br 0.360646 -0.076103 6.790203 -0.076106 4 Br 0.360639 -0.076103 -0.076106 6.790208 Mulliken charges: 1 1 B -0.004131 2 Br 0.001407 3 Br 0.001361 4 Br 0.001363 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.004131 2 Br 0.001407 3 Br 0.001361 4 Br 0.001363 APT charges: 1 1 B 1.291178 2 Br -0.430356 3 Br -0.430391 4 Br -0.430430 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B 1.291178 2 Br -0.430356 3 Br -0.430391 4 Br -0.430430 Electronic spatial extent (au): = 394.7566 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0005 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.6444 YY= -51.6437 ZZ= -50.4074 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4126 YY= -0.4119 ZZ= 0.8244 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.7810 YYY= 3.6806 ZZZ= 0.0000 XYY= -1.7813 XXY= -3.6785 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0003 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -549.2463 YYYY= -549.2437 ZZZZ= -69.5394 XXXY= -0.0002 XXXZ= 0.0000 YYYX= 0.0003 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -183.0815 XXZZ= -107.0252 YYZZ= -107.0252 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.195294978906D+01 E-N=-2.382191438794D+02 KE= 3.755901394271D+01 Symmetry A' KE= 3.368797523610D+01 Symmetry A" KE= 3.871038706605D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -6.898638 10.852061 2 O -0.836722 0.520675 3 O -0.790552 0.492031 4 O -0.790539 0.492026 5 O -0.507817 0.908211 6 O -0.423705 0.729917 7 O -0.423698 0.729888 8 O -0.379268 0.584674 9 O -0.325461 0.690796 10 O -0.325460 0.690820 11 O -0.320517 0.675422 12 O -0.320508 0.675423 13 O -0.296053 0.737561 14 V -0.084640 0.943362 15 V -0.009843 1.335217 16 V 0.071686 1.106153 17 V 0.071705 1.106135 18 V 0.393681 1.420277 19 V 0.405006 1.540614 20 V 0.405026 1.540595 21 V 0.444108 1.097964 22 V 0.453560 1.213752 23 V 0.453561 1.213746 24 V 0.462895 1.433107 25 V 0.509844 1.179648 26 V 0.509855 1.179651 27 V 0.517909 1.277367 28 V 0.523401 1.148129 29 V 0.523423 1.148160 30 V 0.583224 1.215958 31 V 1.163858 2.140625 32 V 1.163864 2.140616 33 V 1.339797 2.344011 34 V 1.358942 2.464221 35 V 1.358961 2.464234 36 V 18.829847 4.274306 37 V 19.132461 4.329149 38 V 19.132580 4.329155 Total kinetic energy from orbitals= 3.755901394271D+01 Exact polarizability: 62.766 0.000 62.766 0.000 0.000 14.645 Approx polarizability: 92.066 0.001 92.067 0.000 0.000 17.348 ******************************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: Title Card Required Storage needed: 4538 in NPA, 5920 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99990 -6.85672 2 B 1 S Val( 2S) 0.91455 -0.29279 3 B 1 S Ryd( 3S) 0.00341 0.69282 4 B 1 px Val( 2p) 0.78554 -0.06969 5 B 1 px Ryd( 3p) 0.01853 0.85364 6 B 1 py Val( 2p) 0.78554 -0.06965 7 B 1 py Ryd( 3p) 0.01853 0.85371 8 B 1 pz Val( 2p) 0.56571 -0.16381 9 B 1 pz Ryd( 3p) 0.00135 0.40781 10 B 1 dxy Ryd( 3d) 0.00403 1.31249 11 B 1 dxz Ryd( 3d) 0.00169 1.16253 12 B 1 dyz Ryd( 3d) 0.00169 1.16252 13 B 1 dx2y2 Ryd( 3d) 0.00403 1.31251 14 B 1 dz2 Ryd( 3d) 0.00156 1.31654 15 Br 2 S Val( 4S) 1.82606 -0.66765 16 Br 2 S Ryd( 5S) 0.00036 18.43318 17 Br 2 px Val( 4p) 1.91967 -0.30646 18 Br 2 px Ryd( 5p) 0.00081 0.59340 19 Br 2 py Val( 4p) 1.40629 -0.28377 20 Br 2 py Ryd( 5p) 0.00159 0.52092 21 Br 2 pz Val( 4p) 1.80926 -0.31083 22 Br 2 pz Ryd( 5p) 0.00058 0.50582 23 Br 3 S Val( 4S) 1.82609 -0.66766 24 Br 3 S Ryd( 5S) 0.00036 18.43316 25 Br 3 px Val( 4p) 1.46573 -0.28639 26 Br 3 px Ryd( 5p) 0.00150 0.52931 27 Br 3 py Val( 4p) 1.86024 -0.30382 28 Br 3 py Ryd( 5p) 0.00090 0.58500 29 Br 3 pz Val( 4p) 1.80928 -0.31082 30 Br 3 pz Ryd( 5p) 0.00058 0.50583 31 Br 4 S Val( 4S) 1.82609 -0.66766 32 Br 4 S Ryd( 5S) 0.00036 18.43315 33 Br 4 px Val( 4p) 1.60356 -0.29248 34 Br 4 px Ryd( 5p) 0.00129 0.54877 35 Br 4 py Val( 4p) 1.72240 -0.29773 36 Br 4 py Ryd( 5p) 0.00111 0.56555 37 Br 4 pz Val( 4p) 1.80928 -0.31081 38 Br 4 pz Ryd( 5p) 0.00058 0.50584 [ 84 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 -0.10605 1.99990 3.05133 0.05482 5.10605 Br 2 0.03539 28.00000 6.96128 0.00333 34.96461 Br 3 0.03533 28.00000 6.96133 0.00333 34.96467 Br 4 0.03533 28.00000 6.96134 0.00333 34.96467 ======================================================================= * Total * 0.00000 85.99990 23.93528 0.06482 110.00000 Natural Population -------------------------------------------------------- Effective Core 84.00000 Core 1.99990 ( 99.9948% of 2) Valence 23.93528 ( 99.7303% of 24) Natural Minimal Basis 109.93518 ( 99.9411% of 110) Natural Rydberg Basis 0.06482 ( 0.0589% of 110) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.91)2p( 2.14)3p( 0.04)3d( 0.01) Br 2 [core]4S( 1.83)4p( 5.14) Br 3 [core]4S( 1.83)4p( 5.14) Br 4 [core]4S( 1.83)4p( 5.14) 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) 1.90 109.35263 0.64737 1 4 0 8 2 1 0.27 2(2) 1.90 109.35260 0.64740 1 4 0 8 2 1 0.27 3(1) 1.80 109.16250 0.83750 1 3 0 9 0 1 0.27 4(2) 1.80 109.16250 0.83750 1 3 0 9 0 1 0.27 5(1) 1.70 109.16250 0.83750 1 3 0 9 0 1 0.27 6(2) 1.70 109.16250 0.83750 1 3 0 9 0 1 0.27 7(1) 1.60 109.16250 0.83750 1 3 0 9 0 1 0.27 8(2) 1.60 109.16250 0.83750 1 3 0 9 0 1 0.27 9(1) 1.50 109.16250 0.83750 1 3 0 9 0 1 0.27 10(2) 1.50 109.16250 0.83750 1 3 0 9 0 1 0.27 11(1) 1.90 109.35263 0.64737 1 4 0 8 2 1 0.27 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Effective Core 84.00000 Core 1.99990 ( 99.995% of 2) Valence Lewis 23.35273 ( 97.303% of 24) ================== ============================ Total Lewis 109.35263 ( 99.411% of 110) ----------------------------------------------------- Valence non-Lewis 0.58896 ( 0.535% of 110) Rydberg non-Lewis 0.05841 ( 0.053% of 110) ================== ============================ Total non-Lewis 0.64737 ( 0.589% of 110) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99959) BD ( 1) B 1 -Br 2 ( 11.70%) 0.3421* B 1 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9967 -0.0487 0.0000 -0.0098 0.0645 0.0000 0.0000 ( 88.30%) 0.9397*Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0084 2. (1.99562) BD ( 2) B 1 -Br 2 ( 39.38%) 0.6276* B 1 s( 33.28%)p 2.00( 66.47%)d 0.01( 0.25%) 0.0000 0.5769 -0.0027 -0.1219 -0.0058 0.8052 0.0382 0.0000 0.0000 -0.0129 0.0000 0.0000 -0.0417 -0.0236 ( 60.62%) 0.7786*Br 2 s( 21.14%)p 3.73( 78.86%) 0.4597 0.0115 0.1329 0.0051 -0.8774 -0.0333 0.0000 0.0000 3. (1.99561) BD ( 1) B 1 -Br 3 ( 39.38%) 0.6276* B 1 s( 33.28%)p 2.00( 66.48%)d 0.01( 0.25%) 0.0000 0.5769 -0.0027 0.7583 0.0360 -0.2970 -0.0141 0.0000 0.0000 -0.0296 0.0000 0.0000 0.0320 -0.0236 ( 60.62%) 0.7786*Br 3 s( 21.14%)p 3.73( 78.86%) 0.4596 0.0115 -0.8263 -0.0314 0.3236 0.0123 0.0000 0.0000 4. (1.99561) BD ( 1) B 1 -Br 4 ( 39.38%) 0.6276* B 1 s( 33.28%)p 2.00( 66.48%)d 0.01( 0.25%) 0.0000 0.5768 -0.0027 -0.6364 -0.0302 -0.5082 -0.0241 0.0000 0.0000 0.0426 0.0000 0.0000 0.0097 -0.0236 ( 60.62%) 0.7786*Br 4 s( 21.14%)p 3.73( 78.86%) 0.4596 0.0115 0.6934 0.0263 0.5538 0.0210 0.0000 0.0000 5. (1.99990) CR ( 1) B 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.98384) LP ( 1)Br 2 s( 78.86%)p 0.27( 21.14%) 0.8880 -0.0031 -0.0688 -0.0008 0.4546 0.0052 0.0000 0.0000 7. (1.93192) LP ( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9887 -0.0101 0.1497 -0.0015 0.0000 0.0000 8. (1.98385) LP ( 1)Br 3 s( 78.86%)p 0.27( 21.14%) 0.8880 -0.0031 0.4281 0.0049 -0.1677 -0.0019 0.0000 0.0000 9. (1.93193) LP ( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.3647 -0.0037 0.9311 -0.0095 0.0000 0.0000 10. (1.80949) LP ( 3)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0107 11. (1.98385) LP ( 1)Br 4 s( 78.86%)p 0.27( 21.14%) 0.8880 -0.0031 -0.3592 -0.0041 -0.2869 -0.0033 0.0000 0.0000 12. (1.93194) LP ( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.6240 0.0064 0.7813 -0.0080 0.0000 0.0000 13. (1.80949) LP ( 3)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0107 14. (0.02019) RY*( 1) B 1 s( 0.00%)p 1.00( 93.13%)d 0.07( 6.87%) 0.0000 0.0000 0.0000 -0.0597 0.9632 0.0000 0.0004 0.0000 0.0000 -0.2359 0.0000 0.0000 0.1141 0.0000 15. (0.02019) RY*( 2) B 1 s( 0.00%)p 1.00( 93.14%)d 0.07( 6.86%) 0.0000 0.0000 0.0001 0.0000 -0.0004 -0.0597 0.9632 0.0000 0.0000 -0.1141 0.0000 0.0000 -0.2359 0.0000 16. (0.00410) RY*( 3) B 1 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0652 0.0033 0.0000 -0.1494 0.9866 0.0000 0.0000 17. (0.00344) RY*( 4) B 1 s( 99.92%)p 0.00( 0.00%)d 0.00( 0.08%) 0.0000 0.0035 0.9996 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0284 18. (0.00207) RY*( 5) B 1 s( 0.00%)p 1.00( 7.15%)d12.98( 92.85%) 0.0000 0.0000 0.0002 -0.0352 -0.2382 -0.0170 -0.1152 0.0000 0.0000 -0.9636 0.0000 0.0000 0.0004 0.0000 19. (0.00207) RY*( 6) B 1 s( 0.00%)p 1.00( 7.15%)d12.99( 92.85%) 0.0000 0.0000 0.0000 -0.0170 -0.1152 0.0352 0.2381 0.0000 0.0000 0.0004 0.0000 0.0000 0.9636 0.0000 20. (0.00169) 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 0.9887 0.1497 0.0000 0.0000 21. (0.00000) RY*( 8) B 1 s( 0.00%)p 1.00(100.00%) 22. (0.00001) RY*( 9) B 1 s( 0.25%)p 0.00( 0.00%)d99.99( 99.75%) 23. (0.00059) RY*( 1)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0018 0.0100 0.9890 0.0016 0.1474 0.0000 0.0000 24. (0.00056) RY*( 2)Br 2 s( 38.51%)p 1.60( 61.49%) -0.0101 0.6205 -0.0049 0.1144 0.0322 -0.7751 0.0000 0.0000 25. (0.00038) RY*( 3)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 1.0000 26. (0.00003) RY*( 4)Br 2 s( 61.49%)p 0.63( 38.51%) 27. (0.00059) RY*( 1)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0005 0.0037 0.3640 0.0095 0.9313 0.0000 0.0000 28. (0.00056) RY*( 2)Br 3 s( 38.50%)p 1.60( 61.50%) -0.0101 0.6204 0.0303 -0.7299 -0.0119 0.2849 0.0000 0.0000 29. (0.00037) RY*( 3)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0107 0.9999 30. (0.00003) RY*( 4)Br 3 s( 61.49%)p 0.63( 38.51%) 31. (0.00059) RY*( 1)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 -0.0064 -0.6239 0.0080 0.7814 0.0000 0.0000 32. (0.00056) RY*( 2)Br 4 s( 38.51%)p 1.60( 61.49%) -0.0101 0.6205 -0.0255 0.6123 -0.0203 0.4888 0.0000 0.0000 33. (0.00037) RY*( 3)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0107 0.9999 34. (0.00003) RY*( 4)Br 4 s( 61.49%)p 0.63( 38.51%) 35. (0.37452) BD*( 1) B 1 -Br 2 ( 88.30%) 0.9397* B 1 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9967 -0.0487 0.0000 -0.0098 0.0645 0.0000 0.0000 ( 11.70%) -0.3421*Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0084 36. (0.07147) BD*( 2) B 1 -Br 2 ( 60.62%) 0.7786* B 1 s( 33.28%)p 2.00( 66.47%)d 0.01( 0.25%) 0.0000 0.5769 -0.0027 -0.1219 -0.0058 0.8052 0.0382 0.0000 0.0000 -0.0129 0.0000 0.0000 -0.0417 -0.0236 ( 39.38%) -0.6276*Br 2 s( 21.14%)p 3.73( 78.86%) 0.4597 0.0115 0.1329 0.0051 -0.8774 -0.0333 0.0000 0.0000 37. (0.07148) BD*( 1) B 1 -Br 3 ( 60.62%) 0.7786* B 1 s( 33.28%)p 2.00( 66.48%)d 0.01( 0.25%) 0.0000 0.5769 -0.0027 0.7583 0.0360 -0.2970 -0.0141 0.0000 0.0000 -0.0296 0.0000 0.0000 0.0320 -0.0236 ( 39.38%) -0.6276*Br 3 s( 21.14%)p 3.73( 78.86%) 0.4596 0.0115 -0.8263 -0.0314 0.3236 0.0123 0.0000 0.0000 38. (0.07149) BD*( 1) B 1 -Br 4 ( 60.62%) 0.7786* B 1 s( 33.28%)p 2.00( 66.48%)d 0.01( 0.25%) 0.0000 0.5768 -0.0027 -0.6364 -0.0302 -0.5082 -0.0241 0.0000 0.0000 0.0426 0.0000 0.0000 0.0097 -0.0236 ( 39.38%) -0.6276*Br 4 s( 21.14%)p 3.73( 78.86%) 0.4596 0.0115 0.6934 0.0263 0.5538 0.0210 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 ======================================================================================== 1. BD ( 1) B 1 -Br 2 90.0 98.6 0.0 0.0 90.0 0.0 0.0 90.0 7. LP ( 2)Br 2 -- -- 90.0 8.6 -- -- -- -- 9. LP ( 2)Br 3 -- -- 90.0 68.6 -- -- -- -- 10. LP ( 3)Br 3 -- -- 0.0 0.0 -- -- -- -- 12. LP ( 2)Br 4 -- -- 90.0 128.6 -- -- -- -- 13. LP ( 3)Br 4 -- -- 0.0 0.0 -- -- -- -- 35. BD*( 1) B 1 -Br 2 90.0 98.6 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 / 35. BD*( 1) B 1 -Br 2 0.66 0.22 0.012 6. LP ( 1)Br 2 / 15. RY*( 2) B 1 8.68 1.49 0.102 6. LP ( 1)Br 2 / 17. RY*( 4) B 1 0.89 1.32 0.031 6. LP ( 1)Br 2 / 19. RY*( 6) B 1 0.53 1.94 0.029 6. LP ( 1)Br 2 / 24. RY*( 2)Br 2 2.40 7.01 0.116 6. LP ( 1)Br 2 / 26. RY*( 4)Br 2 2.42 13.19 0.160 6. LP ( 1)Br 2 / 37. BD*( 1) B 1 -Br 3 1.02 0.80 0.026 6. LP ( 1)Br 2 / 38. BD*( 1) B 1 -Br 4 1.02 0.80 0.026 7. LP ( 2)Br 2 / 14. RY*( 1) B 1 4.47 1.17 0.065 7. LP ( 2)Br 2 / 28. RY*( 2)Br 3 1.48 6.68 0.090 7. LP ( 2)Br 2 / 30. RY*( 4)Br 3 1.24 12.86 0.115 7. LP ( 2)Br 2 / 32. RY*( 2)Br 4 1.48 6.69 0.090 7. LP ( 2)Br 2 / 34. RY*( 4)Br 4 1.24 12.86 0.115 7. LP ( 2)Br 2 / 37. BD*( 1) B 1 -Br 3 10.68 0.47 0.063 7. LP ( 2)Br 2 / 38. BD*( 1) B 1 -Br 4 10.68 0.47 0.063 8. LP ( 1)Br 3 / 14. RY*( 1) B 1 7.70 1.49 0.096 8. LP ( 1)Br 3 / 15. RY*( 2) B 1 1.18 1.49 0.038 8. LP ( 1)Br 3 / 17. RY*( 4) B 1 0.89 1.32 0.031 8. LP ( 1)Br 3 / 28. RY*( 2)Br 3 2.40 7.01 0.116 8. LP ( 1)Br 3 / 30. RY*( 4)Br 3 2.42 13.19 0.160 8. LP ( 1)Br 3 / 36. BD*( 2) B 1 -Br 2 1.02 0.80 0.026 8. LP ( 1)Br 3 / 38. BD*( 1) B 1 -Br 4 1.02 0.80 0.026 9. LP ( 2)Br 3 / 14. RY*( 1) B 1 0.61 1.17 0.024 9. LP ( 2)Br 3 / 15. RY*( 2) B 1 3.97 1.17 0.062 9. LP ( 2)Br 3 / 24. RY*( 2)Br 2 1.48 6.69 0.090 9. LP ( 2)Br 3 / 26. RY*( 4)Br 2 1.24 12.86 0.115 9. LP ( 2)Br 3 / 32. RY*( 2)Br 4 1.48 6.69 0.090 9. LP ( 2)Br 3 / 34. RY*( 4)Br 4 1.24 12.86 0.115 9. LP ( 2)Br 3 / 36. BD*( 2) B 1 -Br 2 10.68 0.47 0.063 9. LP ( 2)Br 3 / 38. BD*( 1) B 1 -Br 4 10.68 0.47 0.063 10. LP ( 3)Br 3 / 20. RY*( 7) B 1 0.72 1.47 0.031 10. LP ( 3)Br 3 / 35. BD*( 1) B 1 -Br 2 33.90 0.19 0.074 11. LP ( 1)Br 4 / 14. RY*( 1) B 1 5.42 1.49 0.080 11. LP ( 1)Br 4 / 15. RY*( 2) B 1 3.45 1.49 0.064 11. LP ( 1)Br 4 / 17. RY*( 4) B 1 0.89 1.32 0.031 11. LP ( 1)Br 4 / 18. RY*( 5) B 1 0.55 1.94 0.029 11. LP ( 1)Br 4 / 32. RY*( 2)Br 4 2.40 7.01 0.116 11. LP ( 1)Br 4 / 34. RY*( 4)Br 4 2.42 13.19 0.160 11. LP ( 1)Br 4 / 36. BD*( 2) B 1 -Br 2 1.02 0.80 0.026 11. LP ( 1)Br 4 / 37. BD*( 1) B 1 -Br 3 1.02 0.80 0.026 12. LP ( 2)Br 4 / 14. RY*( 1) B 1 1.78 1.17 0.041 12. LP ( 2)Br 4 / 15. RY*( 2) B 1 2.80 1.17 0.052 12. LP ( 2)Br 4 / 24. RY*( 2)Br 2 1.48 6.69 0.090 12. LP ( 2)Br 4 / 26. RY*( 4)Br 2 1.24 12.86 0.115 12. LP ( 2)Br 4 / 28. RY*( 2)Br 3 1.48 6.68 0.090 12. LP ( 2)Br 4 / 30. RY*( 4)Br 3 1.24 12.86 0.115 12. LP ( 2)Br 4 / 36. BD*( 2) B 1 -Br 2 10.68 0.47 0.063 12. LP ( 2)Br 4 / 37. BD*( 1) B 1 -Br 3 10.68 0.47 0.063 13. LP ( 3)Br 4 / 20. RY*( 7) B 1 0.72 1.47 0.031 13. LP ( 3)Br 4 / 35. BD*( 1) B 1 -Br 2 33.90 0.19 0.074 35. BD*( 1) B 1 -Br 2 / 16. RY*( 3) B 1 1.55 1.28 0.091 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (BBr3) 1. BD ( 1) B 1 -Br 2 1.99959 -0.34448 35(g) 2. BD ( 2) B 1 -Br 2 1.99562 -0.62137 3. BD ( 1) B 1 -Br 3 1.99561 -0.62133 4. BD ( 1) B 1 -Br 4 1.99561 -0.62132 5. CR ( 1) B 1 1.99990 -6.85669 6. LP ( 1)Br 2 1.98384 -0.63024 15(v),26(g),24(g),38(v) 37(v),17(v),19(v) 7. LP ( 2)Br 2 1.93192 -0.30692 37(v),38(v),14(v),28(r) 32(r),30(r),34(r) 8. LP ( 1)Br 3 1.98385 -0.63025 14(v),30(g),28(g),15(v) 36(v),38(v),17(v) 9. LP ( 2)Br 3 1.93193 -0.30691 38(v),36(v),15(v),24(r) 32(r),26(r),34(r),14(v) 10. LP ( 3)Br 3 1.80949 -0.31109 35(v),20(v) 11. LP ( 1)Br 4 1.98385 -0.63025 14(v),15(v),34(g),32(g) 36(v),37(v),17(v),18(v) 12. LP ( 2)Br 4 1.93194 -0.30691 36(v),37(v),15(v),14(v) 24(r),28(r),26(r),30(r) 13. LP ( 3)Br 4 1.80949 -0.31109 35(v),20(v) 14. RY*( 1) B 1 0.02019 0.86444 15. RY*( 2) B 1 0.02019 0.86449 16. RY*( 3) B 1 0.00410 1.15687 17. RY*( 4) B 1 0.00344 0.68825 18. RY*( 5) B 1 0.00207 1.31411 19. RY*( 6) B 1 0.00207 1.31414 20. RY*( 7) B 1 0.00169 1.16253 21. RY*( 8) B 1 0.00000 0.40763 22. RY*( 9) B 1 0.00001 1.32033 23. RY*( 1)Br 2 0.00059 0.59508 24. RY*( 2)Br 2 0.00056 6.37879 25. RY*( 3)Br 2 0.00038 0.50605 26. RY*( 4)Br 2 0.00003 12.55694 27. RY*( 1)Br 3 0.00059 0.59503 28. RY*( 2)Br 3 0.00056 6.37788 29. RY*( 3)Br 3 0.00037 0.50610 30. RY*( 4)Br 3 0.00003 12.55787 31. RY*( 1)Br 4 0.00059 0.59503 32. RY*( 2)Br 4 0.00056 6.37866 33. RY*( 3)Br 4 0.00037 0.50611 34. RY*( 4)Br 4 0.00003 12.55708 35. BD*( 1) B 1 -Br 2 0.37452 -0.12456 16(g) 36. BD*( 2) B 1 -Br 2 0.07147 0.16529 37. BD*( 1) B 1 -Br 3 0.07148 0.16523 38. BD*( 1) B 1 -Br 4 0.07149 0.16522 ------------------------------- Total Lewis 109.35263 ( 99.4115%) Valence non-Lewis 0.58896 ( 0.5354%) Rydberg non-Lewis 0.05841 ( 0.0531%) ------------------------------- Total unit 1 110.00000 (100.0000%) Charge unit 1 0.00000 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 7 Len= 274 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 --- 0.0002 0.0002 0.0002 1.7808 3.3458 5.1486 Low frequencies --- 155.9469 156.0284 267.7077 Diagonal vibrational polarizability: 14.8735109 14.8630815 0.6893312 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 A' A' A' Frequencies -- 155.9469 156.0284 267.7077 Red. masses -- 68.4342 68.4559 78.9183 Frc consts -- 0.9806 0.9819 3.3323 IR Inten -- 0.0852 0.0830 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 -0.28 -0.28 0.00 -0.28 0.28 0.00 0.00 0.00 0.00 2 35 0.48 -0.23 0.00 0.26 0.46 0.00 -0.09 0.57 0.00 3 35 -0.01 0.54 0.00 -0.52 -0.04 0.00 0.54 -0.21 0.00 4 35 -0.43 -0.27 0.00 0.30 -0.46 0.00 -0.45 -0.36 0.00 4 5 6 A" A' A' Frequencies -- 377.5528 762.6637 763.1044 Red. masses -- 11.4470 11.7071 11.7065 Frc consts -- 0.9614 4.0121 4.0165 IR Inten -- 3.6513 319.5523 319.5193 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 1.00 0.89 0.44 0.00 -0.44 0.89 0.00 2 35 0.00 0.00 -0.05 -0.01 -0.03 0.00 0.01 -0.08 0.00 3 35 0.00 0.00 -0.05 -0.05 0.01 0.00 0.05 -0.03 0.00 4 35 0.00 0.00 -0.05 -0.06 -0.05 0.00 -0.01 -0.02 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 -- 1581.109691581.122053162.23174 X -0.06031 0.99818 0.00000 Y 0.99818 0.06031 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. 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 1.14143 0.57072 Zero-point vibrational energy 14851.7 (Joules/Mol) 3.54963 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 224.37 224.49 385.17 543.21 1097.30 (Kelvin) 1097.94 Zero-point correction= 0.005657 (Hartree/Particle) Thermal correction to Energy= 0.010729 Thermal correction to Enthalpy= 0.011673 Thermal correction to Gibbs Free Energy= -0.026910 Sum of electronic and zero-point Energies= -64.430797 Sum of electronic and thermal Energies= -64.425725 Sum of electronic and thermal Enthalpies= -64.424781 Sum of electronic and thermal Free Energies= -64.463364 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.732 14.432 81.206 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.423 Rotational 0.889 2.981 30.448 Vibrational 4.955 8.470 8.335 Vibration 1 0.620 1.896 2.598 Vibration 2 0.620 1.896 2.597 Vibration 3 0.673 1.732 1.611 Vibration 4 0.748 1.518 1.049 Q Log10(Q) Ln(Q) Total Bot 0.238732D+13 12.377910 28.501191 Total V=0 0.954565D+15 14.979805 34.492277 Vib (Bot) 0.154735D-01 -1.810410 -4.168624 Vib (Bot) 1 0.129797D+01 0.113265 0.260802 Vib (Bot) 2 0.129726D+01 0.113027 0.260255 Vib (Bot) 3 0.722753D+00 -0.141010 -0.324688 Vib (Bot) 4 0.479706D+00 -0.319025 -0.734582 Vib (V=0) 0.618707D+01 0.791485 1.822462 Vib (V=0) 1 0.189095D+01 0.276679 0.637077 Vib (V=0) 2 0.189028D+01 0.276527 0.636726 Vib (V=0) 3 0.137885D+01 0.139516 0.321248 Vib (V=0) 4 0.119291D+01 0.076606 0.176392 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.153290D+09 8.185513 18.847841 Rotational 0.100648D+07 6.002807 13.821974 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000005986 -0.000022194 0.000000000 2 35 -0.000004218 -0.000001005 0.000000000 3 35 -0.000011168 0.000016622 0.000000000 4 35 0.000009400 0.000006577 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022194 RMS 0.000009486 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 0.22586 Y1 -0.00011 0.22602 Z1 0.00000 0.00000 0.05675 X2 -0.02200 0.01662 0.00000 0.02982 Y2 0.01657 -0.12866 0.00000 -0.02162 0.16906 Z2 0.00000 0.00000 -0.01893 0.00000 0.00000 X3 -0.11625 0.03793 0.00000 -0.00828 0.01407 Y3 0.03797 -0.03437 0.00000 0.01915 -0.01582 Z3 0.00000 0.00000 -0.01890 0.00000 0.00000 X4 -0.08760 -0.05444 0.00000 0.00046 -0.00902 Y4 -0.05443 -0.06299 0.00000 -0.01415 -0.02458 Z4 0.00000 0.00000 -0.01892 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.00633 X3 0.00000 0.15288 Y3 0.00000 -0.04951 0.04596 Z3 0.00629 0.00000 0.00000 0.00631 X4 0.00000 -0.02835 -0.00761 0.00000 0.11549 Y4 0.00000 -0.00249 0.00423 0.00000 0.07107 Z4 0.00630 0.00000 0.00000 0.00630 0.00000 Y4 Z4 Y4 0.08334 Z4 0.00000 0.00631 ITU= 0 Eigenvalues --- 0.06338 0.06346 0.07530 0.21404 0.35213 Eigenvalues --- 0.35243 Angle between quadratic step and forces= 41.72 degrees. ClnCor: largest displacement from symmetrization is 2.60D-14 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.86D-32 for atom 3. TrRot= -0.000001 0.000004 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 0.00001 0.00000 0.00001 0.00001 0.00001 Y1 0.00010 -0.00002 0.00000 -0.00011 -0.00011 -0.00001 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -0.54722 0.00000 0.00000 0.00003 0.00003 -0.54719 Y2 3.61346 0.00000 0.00000 -0.00007 -0.00006 3.61340 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 3.40295 -0.00001 0.00000 -0.00001 -0.00001 3.40294 Y3 -1.33284 0.00002 0.00000 0.00010 0.00010 -1.33273 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -2.85574 0.00001 0.00000 -0.00003 -0.00003 -2.85576 Y4 -2.28064 0.00001 0.00000 0.00006 0.00007 -2.28058 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000106 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-2.183749D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-118|Freq|RB3LYP|Gen|B1Br3|AS11815|10-May-20 18|0||# freq b3lyp/gen pop=(nbo,full) geom=connectivity pseudo=read||T itle Card Required||0,1|B,0.,0.000051,0.|Br,-0.289575,1.912163,0.|Br,1 .800765,-0.705306,0.|Br,-1.51119,-1.206865,0.||Version=EM64W-G09RevD.0 1|State=1-A'|HF=-64.4364539|RMSD=1.428e-009|RMSF=9.486e-006|ZeroPoint= 0.0056567|Thermal=0.0107288|Dipole=0.0000062,0.0002013,0.|DipoleDeriv= 1.8374915,0.0001375,0.,0.0000333,1.837542,0.,0.,0.,0.1984996,-0.205410 1,0.1260559,0.,0.1261665,-1.0195378,0.,0.,0.,-0.0661211,-0.9253141,0.2 893455,0.,0.2892807,-0.2996694,0.,0.,0.,-0.0661894,-0.7067673,-0.41553 88,0.,-0.4154806,-0.5183348,0.,0.,0.,-0.0661891|Polar=62.766455,-0.000 1574,62.766287,0.,0.,14.6449805|PG=CS [SG(B1Br3)]|NImag=0||0.22585543, -0.00011001,0.22602045,0.,0.,0.05675018,-0.02200320,0.01662426,0.,0.02 981696,0.01656967,-0.12865949,0.,-0.02161890,0.16906156,0.,0.,-0.01892 786,0.,0.,0.00633377,-0.11625328,0.03792692,0.,-0.00827543,0.01407250, 0.,0.15288304,0.03796638,-0.03436881,0.,0.01914901,-0.01581845,0.,-0.0 4950944,0.04595618,0.,0.,-0.01890494,0.,0.,0.00629091,0.,0.,0.00631285 ,-0.08759895,-0.05444117,0.,0.00046166,-0.00902328,0.,-0.02835434,-0.0 0760595,0.,0.11549163,-0.05442605,-0.06299215,0.,-0.01415437,-0.024583 62,0.,-0.00248998,0.00423108,0.,0.07107040,0.08334469,0.,0.,-0.0189173 8,0.,0.,0.00630318,0.,0.,0.00630118,0.,0.,0.00631302||-0.00000599,0.00 002219,0.,0.00000422,0.00000100,0.,0.00001117,-0.00001662,0.,-0.000009 40,-0.00000658,0.|||@ IF YOU WISH TO UNDERSTAND THE FRAGRANCE OF THE ROSE, OR THE TENACITY OF THE OAK; IF YOU ARE NOT SATISFIED UNTIL YOU KNOW THE SECRET PATHS BY WHICH THE SUNSHINE AND THE AIR ACHIEVE THESE WONDERS; IF YOU WISH TO SEE THE PATTERN WHICH UNDERLIES ONE LARGE FIELD OF HUMAN EXPERIENCE AND HUMAN MEASUREMENT, THEN TAKE UP CHEMISTRY. -- C. A. COULSON, 1973. Job cpu time: 0 days 0 hours 1 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 10 14:32:43 2018.