Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5664. 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: EM64W-G09RevD.01 13-Apr-2013 16-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\cn816\2NDYEARHUNTLAB\CN_BH3_OPT_pp.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput 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=8,24=10,25=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 freq Gen ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0.00004 0. Br 1.86255 -0.52063 0. Br -0.48039 1.87336 0. Br -1.38216 -1.35274 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 0.000041 0.000000 2 35 0 1.862547 -0.520628 0.000000 3 35 0 -0.480390 1.873359 0.000000 4 35 0 -1.382156 -1.352736 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.933954 0.000000 3 Br 1.933932 3.349706 0.000000 4 Br 1.934001 3.349702 3.349757 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 0.000041 0.000000 2 35 0 1.858423 -0.535163 0.000000 3 35 0 -0.465740 1.877054 0.000000 4 35 0 -1.392682 -1.341897 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1414611 1.1414127 0.5707184 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 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.2068882250D+04 0.1866274590D-02 0.3106495700D+03 0.1425148170D-01 0.7068303300D+02 0.6955161850D-01 0.1986108030D+02 0.2325729330D+00 0.6299304840D+01 0.4670787120D+00 0.2127026970D+01 0.3634314400D+00 SP 3 1.00 0.000000000000 0.4727971071D+01 -0.1303937974D+00 0.7459757992D-01 0.1190337736D+01 -0.1307889514D+00 0.3078466771D+00 0.3594116829D+00 0.1130944484D+01 0.7434568342D+00 SP 1 1.00 0.000000000000 0.1267512469D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6000000000D+00 0.1000000000D+01 **** 2 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 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 51.9529897753 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) = -64.4364467314 A.U. after 12 cycles NFock= 12 Conv=0.29D-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 5.59D+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 6.12D-01. 12 vectors produced by pass 2 Test12= 2.17D-15 6.67D-09 XBig12= 4.47D-02 1.08D-01. 12 vectors produced by pass 3 Test12= 2.17D-15 6.67D-09 XBig12= 7.81D-05 3.54D-03. 12 vectors produced by pass 4 Test12= 2.17D-15 6.67D-09 XBig12= 1.45D-07 1.51D-04. 7 vectors produced by pass 5 Test12= 2.17D-15 6.67D-09 XBig12= 4.55D-10 7.97D-06. 3 vectors produced by pass 6 Test12= 2.17D-15 6.67D-09 XBig12= 6.45D-13 1.93D-07. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 70 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 -- -0.42370 -0.42370 -0.37927 -0.32546 -0.32546 Alpha occ. eigenvalues -- -0.32051 -0.32051 -0.29605 Alpha virt. eigenvalues -- -0.08464 -0.00984 0.07168 0.07170 0.39368 Alpha virt. eigenvalues -- 0.40499 0.40501 0.44410 0.45356 0.45356 Alpha virt. eigenvalues -- 0.46289 0.50985 0.50986 0.51791 0.52341 Alpha virt. eigenvalues -- 0.52343 0.58323 1.16386 1.16387 1.33980 Alpha virt. eigenvalues -- 1.35894 1.35897 18.82987 19.13250 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 -0.10359 0.00001 -0.00001 -0.15774 2 2S 0.03530 0.19393 -0.00002 0.00001 0.33060 3 2PX 0.00000 0.00001 -0.05238 -0.13438 0.00001 4 2PY 0.00000 0.00003 0.13439 -0.05237 0.00002 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.01734 0.07863 -0.00001 0.00001 0.25525 7 3PX 0.00000 0.00000 0.00109 0.00276 0.00001 8 3PY 0.00000 0.00000 -0.00277 0.00108 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 0.00000 -0.01854 -0.00694 0.00000 14 4D-2 0.00000 0.00000 -0.00694 0.01854 0.00000 15 2 Br 1S -0.00013 0.14149 -0.13686 -0.17923 -0.08656 16 2S 0.00203 0.36239 -0.36252 -0.47476 -0.27756 17 3PX 0.00061 -0.06366 0.03851 0.04546 -0.20469 18 3PY -0.00018 0.01833 -0.00208 -0.01997 0.05895 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 4PX -0.00107 -0.02208 0.01780 0.01880 -0.11415 21 4PY 0.00031 0.00636 0.00306 -0.01166 0.03287 22 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 3 Br 1S -0.00013 0.14152 0.22364 -0.02887 -0.08656 24 2S 0.00203 0.36247 0.59238 -0.07647 -0.27757 25 3PX -0.00015 0.01596 0.01343 -0.01239 0.05130 26 3PY 0.00062 -0.06431 -0.05993 0.00509 -0.20676 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PX 0.00027 0.00554 0.00517 -0.01036 0.02862 29 4PY -0.00108 -0.02230 -0.02609 0.00096 -0.11531 30 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 4 Br 1S -0.00013 0.14146 -0.08683 0.20815 -0.08655 32 2S 0.00203 0.36231 -0.23000 0.55135 -0.27753 33 3PX -0.00046 0.04770 -0.02414 0.03824 0.15337 34 3PY -0.00044 0.04596 -0.00931 0.04267 0.14778 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4PX 0.00080 0.01654 -0.01377 0.01516 0.08554 37 4PY 0.00077 0.01594 -0.00058 0.01990 0.08242 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.42370 -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 -0.00001 0.00000 -0.00001 -0.00001 3 2PX -0.06562 0.34250 0.00000 -0.06475 -0.07657 4 2PY 0.34251 0.06560 0.00000 -0.07657 0.06474 5 2PZ 0.00000 0.00000 0.25073 0.00000 0.00000 6 3S -0.00002 -0.00001 0.00000 0.00003 0.00000 7 3PX -0.02295 0.11991 0.00000 0.04923 0.05824 8 3PY 0.11990 0.02299 0.00000 0.05823 -0.04924 9 3PZ 0.00000 0.00000 0.17892 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 0.00000 0.00000 0.00000 13 4D+2 -0.01221 0.00732 0.00000 0.00584 -0.04171 14 4D-2 -0.00732 -0.01220 0.00000 0.04171 0.00584 15 2 Br 1S 0.02952 -0.05815 0.00000 -0.00059 -0.00131 16 2S 0.10661 -0.21004 0.00000 -0.01352 -0.03015 17 3PX 0.19110 -0.27580 0.00000 0.18910 0.14426 18 3PY 0.09776 0.15698 0.00000 0.33495 -0.21625 19 3PZ 0.00000 0.00000 0.27207 0.00000 0.00000 20 4PX 0.12857 -0.18271 0.00000 0.17338 0.13341 21 4PY 0.07006 0.10697 0.00000 0.30550 -0.19788 22 4PZ 0.00000 0.00000 0.21560 0.00000 0.00000 23 3 Br 1S -0.06512 0.00352 0.00000 -0.00084 0.00116 24 2S -0.23520 0.01270 0.00000 -0.01936 0.02679 25 3PX 0.09181 0.15511 0.00000 0.29207 0.27560 26 3PY -0.33313 0.05772 0.00000 0.20370 -0.11326 27 3PZ 0.00000 0.00000 0.27211 0.00000 0.00000 28 4PX 0.06138 0.10888 0.00000 0.26631 0.25193 29 4PY -0.22151 0.03981 0.00000 0.18706 -0.10494 30 4PZ 0.00000 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0.00000 -0.08395 0.00000 21 22 23 24 25 21 4PY 0.48746 22 4PZ 0.00000 0.47251 23 3 Br 1S -0.01119 0.00000 0.16524 24 2S -0.06089 0.00000 0.45083 1.24353 25 3PX -0.08529 0.00000 -0.00836 -0.03490 0.61765 26 3PY 0.06928 0.00000 0.03368 0.14060 0.04379 27 3PZ 0.00000 -0.08396 0.00000 0.00000 0.00000 28 4PX -0.09193 0.00000 -0.00757 -0.02709 0.54964 29 4PY 0.07834 0.00000 0.03049 0.10912 0.06111 30 4PZ 0.00000 -0.09680 0.00000 0.00000 0.00000 31 4 Br 1S 0.00821 0.00000 -0.00009 0.00048 0.01254 32 2S 0.05108 0.00000 0.00048 0.00334 0.06912 33 3PX 0.05137 0.00000 0.00357 0.03138 0.00665 34 3PY 0.01638 0.00000 -0.01789 -0.08000 0.04487 35 3PZ 0.00000 -0.08395 0.00000 0.00000 0.00000 36 4PX 0.06168 0.00000 0.00313 0.02768 0.02132 37 4PY 0.02596 0.00000 -0.01101 -0.05425 0.05992 38 4PZ 0.00000 -0.09680 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PY 0.45203 27 3PZ 0.00000 0.57498 28 4PX 0.06110 0.00000 0.49289 29 4PY 0.31856 0.00000 0.06846 0.23401 30 4PZ 0.00000 0.51986 0.00000 0.00000 0.47250 31 4 Br 1S 0.01325 0.00000 0.00851 0.00766 0.00000 32 2S 0.05105 0.00000 0.05229 0.03122 0.00000 33 3PX 0.01545 0.00000 0.01840 0.00285 0.00000 34 3PY 0.10268 0.00000 0.05527 0.12126 0.00000 35 3PZ 0.00000 -0.06542 0.00000 0.00000 -0.08395 36 4PX 0.00750 0.00000 0.02808 -0.00486 0.00000 37 4PY 0.11833 0.00000 0.06535 0.12439 0.00000 38 4PZ 0.00000 -0.08395 0.00000 0.00000 -0.09680 31 32 33 34 35 31 4 Br 1S 0.16524 32 2S 0.45083 1.24352 33 3PX -0.02498 -0.10431 0.53137 34 3PY -0.02407 -0.10051 -0.09361 0.53831 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.57498 36 4PX -0.02262 -0.08096 0.42926 -0.13061 0.00000 37 4PY -0.02180 -0.07801 -0.13061 0.43895 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.51987 36 37 38 36 4PX 0.35803 37 4PY -0.14633 0.36890 38 4PZ 0.00000 0.00000 0.47252 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.05074 2 2S -0.01654 0.29631 3 2PX 0.00000 0.00000 0.30494 4 2PY 0.00000 0.00000 0.00000 0.30495 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.12573 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 0.04303 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 0.00240 0.00020 0.00000 16 2S 0.00039 -0.00805 0.00299 0.00025 0.00000 17 3PX -0.00084 0.02632 0.06360 0.00742 0.00000 18 3PY -0.00007 0.00218 0.00742 0.00032 0.00000 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00772 20 4PX -0.00347 0.03692 0.04872 0.00699 0.00000 21 4PY -0.00029 0.00306 0.00699 -0.00110 0.00000 22 4PZ 0.00000 0.00000 0.00000 0.00000 0.01806 23 3 Br 1S 0.00000 -0.00018 0.00015 0.00245 0.00000 24 2S 0.00039 -0.00805 0.00019 0.00305 0.00000 25 3PX -0.00005 0.00165 0.00062 0.00573 0.00000 26 3PY -0.00085 0.02685 0.00573 0.06668 0.00000 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00772 28 4PX -0.00022 0.00232 -0.00060 0.00540 0.00000 29 4PY -0.00354 0.03766 0.00540 0.05140 0.00000 30 4PZ 0.00000 0.00000 0.00000 0.00000 0.01806 31 4 Br 1S 0.00000 -0.00018 0.00135 0.00125 0.00000 32 2S 0.00039 -0.00805 0.00168 0.00156 0.00000 33 3PX -0.00047 0.01478 0.01457 0.02620 0.00000 34 3PY -0.00044 0.01372 0.02620 0.01179 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00772 36 4PX -0.00195 0.02073 0.00722 0.02466 0.00000 37 4PY -0.00181 0.01925 0.02466 0.00504 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.01806 6 7 8 9 10 6 3S 0.14327 7 3PX 0.00000 0.04146 8 3PY 0.00000 0.00000 0.04146 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 -0.00582 -0.00048 0.00000 0.00012 16 2S -0.02974 -0.03346 -0.00277 0.00000 0.00017 17 3PX 0.02479 0.00966 0.00494 0.00000 0.00124 18 3PY 0.00206 0.00494 0.01258 0.00000 0.00010 19 3PZ 0.00000 0.00000 0.00000 0.01686 0.00000 20 4PX 0.03188 0.00440 0.00570 0.00000 0.00021 21 4PY 0.00265 0.00570 0.02743 0.00000 0.00002 22 4PZ 0.00000 0.00000 0.00000 0.03188 0.00000 23 3 Br 1S -0.00400 -0.00037 -0.00594 0.00000 0.00012 24 2S -0.02974 -0.00210 -0.03414 0.00000 0.00017 25 3PX 0.00156 0.01377 0.00382 0.00000 0.00008 26 3PY 0.02529 0.00381 0.01072 0.00000 0.00127 27 3PZ 0.00000 0.00000 0.00000 0.01686 0.00000 28 4PX 0.00201 0.02924 0.00441 0.00000 0.00001 29 4PY 0.03252 0.00440 0.00519 0.00000 0.00021 30 4PZ 0.00000 0.00000 0.00000 0.03188 0.00000 31 4 Br 1S -0.00399 -0.00327 -0.00303 0.00000 0.00012 32 2S -0.02973 -0.01879 -0.01745 0.00000 0.00017 33 3PX 0.01392 -0.00144 0.01744 0.00000 0.00070 34 3PY 0.01293 0.01744 -0.00131 0.00000 0.00065 35 3PZ 0.00000 0.00000 0.00000 0.01685 0.00000 36 4PX 0.01791 0.00099 0.02013 0.00000 0.00012 37 4PY 0.01663 0.02013 0.00200 0.00000 0.00011 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 0.00054 0.00021 0.16524 16 2S 0.00000 0.00000 0.00151 0.00060 0.32533 17 3PX 0.00000 0.00000 0.00298 0.00264 0.00000 18 3PY 0.00000 0.00000 0.00191 0.00072 0.00000 19 3PZ 0.00202 0.00017 0.00000 0.00000 0.00000 20 4PX 0.00000 0.00000 0.00052 0.00118 0.00000 21 4PY 0.00000 0.00000 0.00159 0.00179 0.00000 22 4PZ 0.00301 0.00025 0.00000 0.00000 0.00000 23 3 Br 1S 0.00000 0.00000 0.00059 0.00017 0.00000 24 2S 0.00000 0.00000 0.00165 0.00046 0.00000 25 3PX 0.00000 0.00000 0.00154 0.00103 0.00000 26 3PY 0.00000 0.00000 0.00358 0.00210 0.00000 27 3PZ 0.00013 0.00206 0.00000 0.00000 0.00000 28 4PX 0.00000 0.00000 0.00127 0.00215 -0.00029 29 4PY 0.00000 0.00000 0.00071 0.00095 -0.00008 30 4PZ 0.00019 0.00307 0.00000 0.00000 0.00000 31 4 Br 1S 0.00000 0.00000 0.00000 0.00076 0.00000 32 2S 0.00000 0.00000 0.00000 0.00210 0.00000 33 3PX 0.00000 0.00000 0.00099 0.00320 0.00000 34 3PY 0.00000 0.00000 0.00138 0.00268 0.00000 35 3PZ 0.00113 0.00105 0.00000 0.00000 0.00000 36 4PX 0.00000 0.00000 0.00161 0.00089 -0.00040 37 4PY 0.00000 0.00000 0.00192 0.00065 0.00003 38 4PZ 0.00169 0.00157 0.00000 0.00000 0.00000 16 17 18 19 20 16 2S 1.24353 17 3PX 0.00000 0.45551 18 3PY 0.00000 0.00000 0.61417 19 3PZ 0.00000 0.00000 0.00000 0.57498 20 4PX 0.00000 0.21980 0.00000 0.00000 0.23946 21 4PY 0.00000 0.00000 0.37023 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 -0.00006 24 2S 0.00007 -0.00007 -0.00068 0.00000 -0.00007 25 3PX -0.00065 -0.00006 -0.00009 0.00000 -0.00219 26 3PY -0.00010 -0.00005 -0.00007 0.00000 -0.00141 27 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 28 4PX -0.00459 -0.00202 -0.00365 0.00000 -0.00778 29 4PY -0.00025 -0.00140 -0.00256 0.00000 -0.00380 30 4PZ 0.00000 0.00000 0.00000 -0.00086 0.00000 31 4 Br 1S 0.00000 0.00000 0.00000 0.00000 -0.00029 32 2S 0.00007 -0.00057 -0.00018 0.00000 -0.00350 33 3PX -0.00084 -0.00024 -0.00003 0.00000 -0.00870 34 3PY 0.00009 -0.00001 0.00000 0.00000 0.00002 35 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 36 4PX -0.00561 -0.00852 -0.00113 0.00000 -0.03365 37 4PY 0.00078 -0.00008 0.00010 0.00000 0.00070 38 4PZ 0.00000 0.00000 0.00000 -0.00086 0.00000 21 22 23 24 25 21 4PY 0.48746 22 4PZ 0.00000 0.47251 23 3 Br 1S -0.00031 0.00000 0.16524 24 2S -0.00477 0.00000 0.32533 1.24353 25 3PX -0.00366 0.00000 0.00000 0.00000 0.61765 26 3PY -0.00238 0.00000 0.00000 0.00000 0.00000 27 3PZ 0.00000 -0.00086 0.00000 0.00000 0.00000 28 4PX -0.01606 0.00000 0.00000 0.00000 0.37353 29 4PY -0.00924 0.00000 0.00000 0.00000 0.00000 30 4PZ 0.00000 -0.00613 0.00000 0.00000 0.00000 31 4 Br 1S -0.00008 0.00000 0.00000 0.00000 0.00000 32 2S -0.00134 0.00000 0.00000 0.00007 -0.00021 33 3PX -0.00103 0.00000 0.00000 0.00010 0.00000 34 3PY 0.00009 0.00000 0.00000 -0.00085 -0.00003 35 3PZ 0.00000 -0.00086 0.00000 0.00000 0.00000 36 4PX -0.00504 0.00000 0.00003 0.00083 0.00008 37 4PY 0.00112 0.00000 -0.00040 -0.00567 -0.00137 38 4PZ 0.00000 -0.00613 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PY 0.45203 27 3PZ 0.00000 0.57498 28 4PX 0.00000 0.00000 0.49289 29 4PY 0.21649 0.00000 0.00000 0.23401 30 4PZ 0.00000 0.35329 0.00000 0.00000 0.47250 31 4 Br 1S 0.00000 0.00000 -0.00009 -0.00028 0.00000 32 2S -0.00054 0.00000 -0.00157 -0.00326 0.00000 33 3PX -0.00001 0.00000 0.00007 -0.00006 0.00000 34 3PY -0.00023 0.00000 -0.00126 -0.00837 0.00000 35 3PZ 0.00000 -0.00001 0.00000 0.00000 -0.00086 36 4PX -0.00017 0.00000 0.00103 0.00045 0.00000 37 4PY -0.00817 0.00000 -0.00608 -0.03228 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 0.53137 34 3PY 0.00000 0.00000 0.00000 0.53831 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.57498 36 4PX 0.00000 0.00000 0.29172 0.00000 0.00000 37 4PY 0.00000 0.00000 0.00000 0.29831 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.35330 36 37 38 36 4PX 0.35803 37 4PY 0.00000 0.36890 38 4PZ 0.00000 0.00000 0.47252 Gross orbital populations: 1 1 1 B 1S 1.99530 2 2S 0.62844 3 2PX 0.56726 4 2PY 0.56727 5 2PZ 0.25902 6 3S 0.36801 7 3PX 0.13372 8 3PY 0.13372 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 0.80502 18 3PY 1.00828 19 3PZ 0.95330 20 4PX 0.53157 21 4PY 0.86284 22 4PZ 0.86502 23 3 Br 1S 0.48283 24 2S 1.48972 25 3PX 1.01273 26 3PY 0.80057 27 3PZ 0.95330 28 4PX 0.87011 29 4PY 0.52429 30 4PZ 0.86502 31 4 Br 1S 0.48283 32 2S 1.48972 33 3PX 0.90220 34 3PY 0.91109 35 3PZ 0.95330 36 4PX 0.68996 37 4PY 0.70448 38 4PZ 0.86504 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.922227 0.360643 0.360662 0.360658 2 Br 0.360643 6.790177 -0.076107 -0.076111 3 Br 0.360662 -0.076107 6.790127 -0.076100 4 Br 0.360658 -0.076111 -0.076100 6.790179 Mulliken charges: 1 1 B -0.004190 2 Br 0.001397 3 Br 0.001418 4 Br 0.001374 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.004190 2 Br 0.001397 3 Br 0.001418 4 Br 0.001374 APT charges: 1 1 B 1.291267 2 Br -0.430447 3 Br -0.430416 4 Br -0.430403 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B 1.291267 2 Br -0.430447 3 Br -0.430416 4 Br -0.430403 Electronic spatial extent (au): = 394.7557 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.6440 YY= -51.6435 ZZ= -50.4074 XY= -0.0004 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4123 YY= -0.4119 ZZ= 0.8242 XY= -0.0004 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.7251 YYY= 3.0478 ZZZ= 0.0000 XYY= -2.7249 XXY= -3.0468 XXZ= 0.0000 XZZ= 0.0002 YZZ= 0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -549.2350 YYYY= -549.2481 ZZZZ= -69.5394 XXXY= -0.0045 XXXZ= 0.0000 YYYX= -0.0038 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -183.0799 XXZZ= -107.0234 YYZZ= -107.0262 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0013 N-N= 5.195298977527D+01 E-N=-2.382192441523D+02 KE= 3.755900791999D+01 Symmetry A' KE= 3.368796506074D+01 Symmetry A" KE= 3.871042859246D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -6.898638 10.852062 2 O -0.836721 0.520674 3 O -0.790549 0.492029 4 O -0.790538 0.492026 5 O -0.507817 0.908206 6 O -0.423705 0.729907 7 O -0.423700 0.729888 8 O -0.379268 0.584673 9 O -0.325460 0.690814 10 O -0.325458 0.690809 11 O -0.320515 0.675425 12 O -0.320508 0.675424 13 O -0.296049 0.737568 14 V -0.084640 0.943356 15 V -0.009841 1.335213 16 V 0.071685 1.106117 17 V 0.071702 1.106123 18 V 0.393679 1.420288 19 V 0.404995 1.540606 20 V 0.405005 1.540594 21 V 0.444097 1.097978 22 V 0.453556 1.213784 23 V 0.453560 1.213788 24 V 0.462893 1.433103 25 V 0.509849 1.179648 26 V 0.509856 1.179649 27 V 0.517908 1.277363 28 V 0.523409 1.148144 29 V 0.523425 1.148133 30 V 0.583235 1.215951 31 V 1.163859 2.140624 32 V 1.163866 2.140617 33 V 1.339797 2.344013 34 V 1.358940 2.464222 35 V 1.358965 2.464238 36 V 18.829866 4.274307 37 V 19.132499 4.329150 38 V 19.132584 4.329155 Total kinetic energy from orbitals= 3.755900791999D+01 Exact polarizability: 62.768 -0.002 62.769 0.000 0.000 14.644 Approx polarizability: 92.066 0.000 92.069 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: BBr3 freq Gen 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 0.69281 4 B 1 px Val( 2p) 0.78555 -0.06968 5 B 1 px Ryd( 3p) 0.01853 0.85363 6 B 1 py Val( 2p) 0.78555 -0.06967 7 B 1 py Ryd( 3p) 0.01853 0.85368 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 1.16253 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) 1.82608 -0.66765 16 Br 2 S Ryd( 5S) 0.00036 18.43317 17 Br 2 px Val( 4p) 1.43540 -0.28505 18 Br 2 px Ryd( 5p) 0.00154 0.52503 19 Br 2 py Val( 4p) 1.89056 -0.30516 20 Br 2 py Ryd( 5p) 0.00086 0.58930 21 Br 2 pz Val( 4p) 1.80927 -0.31082 22 Br 2 pz Ryd( 5p) 0.00058 0.50583 23 Br 3 S Val( 4S) 1.82607 -0.66765 24 Br 3 S Ryd( 5S) 0.00036 18.43319 25 Br 3 px Val( 4p) 1.90054 -0.30561 26 Br 3 px Ryd( 5p) 0.00084 0.59070 27 Br 3 py Val( 4p) 1.42541 -0.28461 28 Br 3 py Ryd( 5p) 0.00156 0.52361 29 Br 3 pz Val( 4p) 1.80926 -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 18.43318 33 Br 4 px Val( 4p) 1.65301 -0.29466 34 Br 4 px Ryd( 5p) 0.00121 0.55576 35 Br 4 py Val( 4p) 1.67294 -0.29554 36 Br 4 py Ryd( 5p) 0.00118 0.55857 37 Br 4 pz Val( 4p) 1.80929 -0.31082 38 Br 4 pz Ryd( 5p) 0.00058 0.50583 [ 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 -0.10608 1.99990 3.05136 0.05482 5.10608 Br 2 0.03536 28.00000 6.96131 0.00333 34.96464 Br 3 0.03538 28.00000 6.96129 0.00333 34.96462 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) 1.90 109.35261 0.64739 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) 1.80 109.16249 0.83751 1 3 0 9 0 1 0.27 4(2) 1.80 109.16249 0.83751 1 3 0 9 0 1 0.27 5(1) 1.70 109.16249 0.83751 1 3 0 9 0 1 0.27 6(2) 1.70 109.16249 0.83751 1 3 0 9 0 1 0.27 7(1) 1.60 109.16249 0.83751 1 3 0 9 0 1 0.27 8(2) 1.60 109.16249 0.83751 1 3 0 9 0 1 0.27 9(1) 1.50 109.16249 0.83751 1 3 0 9 0 1 0.27 10(2) 1.50 109.16249 0.83751 1 3 0 9 0 1 0.27 11(1) 1.90 109.35261 0.64739 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 23.35271 ( 97.303% of 24) ================== ============================ Total Lewis 109.35261 ( 99.411% of 110) ----------------------------------------------------- Valence non-Lewis 0.58898 ( 0.535% of 110) Rydberg non-Lewis 0.05841 ( 0.053% of 110) ================== ============================ Total non-Lewis 0.64739 ( 0.589% of 110) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99562) BD ( 1) B 1 -Br 2 ( 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 0.7826 0.0371 -0.2254 -0.0107 0.0000 0.0000 -0.0232 0.0000 0.0000 0.0370 -0.0236 ( 60.62%) 0.7786*Br 2 s( 21.14%)p 3.73( 78.86%) 0.4597 0.0115 -0.8527 -0.0324 0.2456 0.0093 0.0000 0.0000 2. (1.99959) BD ( 1) B 1 -Br 3 ( 11.70%) 0.3420* 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 -0.0157 0.0634 0.0000 0.0000 ( 88.30%) 0.9397*Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0084 3. (1.99562) BD ( 2) 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 -0.1961 -0.0093 0.7904 0.0375 0.0000 0.0000 -0.0204 0.0000 0.0000 -0.0386 -0.0236 ( 60.62%) 0.7786*Br 3 s( 21.14%)p 3.73( 78.86%) 0.4597 0.0115 0.2137 0.0081 -0.8613 -0.0327 0.0000 0.0000 4. (1.99562) 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 0.5769 -0.0027 -0.5865 -0.0278 -0.5651 -0.0268 0.0000 0.0000 0.0436 0.0000 0.0000 0.0016 -0.0236 ( 60.62%) 0.7786*Br 4 s( 21.14%)p 3.73( 78.86%) 0.4596 0.0115 0.6390 0.0243 0.6157 0.0234 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. (1.98385) LP ( 1)Br 2 s( 78.86%)p 0.27( 21.14%) 0.8880 -0.0031 0.4418 0.0050 -0.1272 -0.0015 0.0000 0.0000 7. (1.93193) LP ( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.2767 -0.0028 0.9609 -0.0098 0.0000 0.0000 8. (1.80948) LP ( 3)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0107 9. (1.98384) LP ( 1)Br 3 s( 78.86%)p 0.27( 21.14%) 0.8880 -0.0031 -0.1107 -0.0013 0.4462 0.0051 0.0000 0.0000 10. (1.93191) LP ( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9705 -0.0099 0.2408 -0.0025 0.0000 0.0000 11. (1.98385) LP ( 1)Br 4 s( 78.86%)p 0.27( 21.14%) 0.8880 -0.0031 -0.3311 -0.0038 -0.3190 -0.0036 0.0000 0.0000 12. (1.93193) LP ( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.6938 0.0071 0.7201 -0.0073 0.0000 0.0000 13. (1.80950) 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 -0.0001 0.0011 0.0000 0.0000 -0.1955 0.0000 0.0000 0.1744 0.0000 15. (0.02019) RY*( 2) B 1 s( 0.00%)p 1.00( 93.13%)d 0.07( 6.87%) 0.0000 0.0000 0.0001 0.0001 -0.0011 -0.0597 0.9632 0.0000 0.0000 -0.1745 0.0000 0.0000 -0.1955 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 0.0032 0.0000 -0.2404 0.9685 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 0.0001 -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 0.0292 0.1974 0.0260 0.1761 0.0000 0.0000 0.9636 0.0000 0.0000 -0.0011 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 -0.0001 -0.0260 -0.1761 0.0292 0.1974 0.0000 0.0000 0.0011 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 0.0001 0.0000 0.9706 0.2409 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 0.0008 -0.0028 -0.2778 -0.0098 -0.9606 0.0000 0.0000 24. (0.00056) RY*( 2)Br 2 s( 38.52%)p 1.60( 61.48%) -0.0101 0.6206 0.0313 -0.7524 -0.0090 0.2182 0.0000 0.0000 25. (0.00037) RY*( 3)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0107 0.9999 26. (0.00003) RY*( 4)Br 2 s( 61.48%)p 0.63( 38.52%) 27. (0.00059) RY*( 1)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0026 -0.0099 -0.9697 -0.0023 -0.2442 0.0000 0.0000 28. (0.00056) RY*( 2)Br 3 s( 38.52%)p 1.60( 61.48%) -0.0101 0.6206 -0.0078 0.1929 0.0316 -0.7593 0.0000 0.0000 29. (0.00038) RY*( 3)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 1.0000 30. (0.00003) RY*( 4)Br 3 s( 61.47%)p 0.63( 38.53%) 31. (0.00059) RY*( 1)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0004 0.0070 0.6942 -0.0073 -0.7198 0.0000 0.0000 32. (0.00056) RY*( 2)Br 4 s( 38.51%)p 1.60( 61.49%) -0.0101 0.6205 -0.0235 0.5638 -0.0226 0.5440 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. (0.07148) BD*( 1) B 1 -Br 2 ( 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 0.7826 0.0371 -0.2254 -0.0107 0.0000 0.0000 -0.0232 0.0000 0.0000 0.0370 -0.0236 ( 39.38%) -0.6276*Br 2 s( 21.14%)p 3.73( 78.86%) 0.4597 0.0115 -0.8527 -0.0324 0.2456 0.0093 0.0000 0.0000 36. (0.37453) BD*( 1) B 1 -Br 3 ( 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 -0.0157 0.0634 0.0000 0.0000 ( 11.70%) -0.3420*Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0084 37. (0.07148) BD*( 2) 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 -0.1961 -0.0093 0.7904 0.0375 0.0000 0.0000 -0.0204 0.0000 0.0000 -0.0386 -0.0236 ( 39.38%) -0.6276*Br 3 s( 21.14%)p 3.73( 78.86%) 0.4597 0.0115 0.2137 0.0081 -0.8613 -0.0327 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 0.5769 -0.0027 -0.5865 -0.0278 -0.5651 -0.0268 0.0000 0.0000 0.0436 0.0000 0.0000 0.0016 -0.0236 ( 39.38%) -0.6276*Br 4 s( 21.14%)p 3.73( 78.86%) 0.4596 0.0115 0.6390 0.0243 0.6157 0.0234 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 ======================================================================================== 2. BD ( 1) B 1 -Br 3 90.0 103.9 0.0 0.0 90.0 0.0 0.0 90.0 7. LP ( 2)Br 2 -- -- 90.0 73.9 -- -- -- -- 8. LP ( 3)Br 2 -- -- 0.0 0.0 -- -- -- -- 10. LP ( 2)Br 3 -- -- 90.0 13.9 -- -- -- -- 12. LP ( 2)Br 4 -- -- 90.0 133.9 -- -- -- -- 13. LP ( 3)Br 4 -- -- 0.0 0.0 -- -- -- -- 36. BD*( 1) B 1 -Br 3 90.0 103.9 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 2. BD ( 1) B 1 -Br 3 / 36. BD*( 1) B 1 -Br 3 0.66 0.22 0.012 6. LP ( 1)Br 2 / 14. RY*( 1) B 1 8.19 1.49 0.099 6. LP ( 1)Br 2 / 15. RY*( 2) B 1 0.69 1.49 0.029 6. LP ( 1)Br 2 / 17. RY*( 4) B 1 0.89 1.32 0.031 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*( 2) 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 / 15. RY*( 2) B 1 4.22 1.17 0.064 7. LP ( 2)Br 2 / 28. RY*( 2)Br 3 1.48 6.69 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*( 2) 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 ( 3)Br 2 / 20. RY*( 7) B 1 0.72 1.47 0.031 8. LP ( 3)Br 2 / 36. BD*( 1) B 1 -Br 3 33.91 0.19 0.074 9. LP ( 1)Br 3 / 14. RY*( 1) B 1 0.51 1.49 0.025 9. LP ( 1)Br 3 / 15. RY*( 2) B 1 8.37 1.49 0.100 9. LP ( 1)Br 3 / 17. RY*( 4) B 1 0.89 1.32 0.031 9. LP ( 1)Br 3 / 28. RY*( 2)Br 3 2.40 7.01 0.116 9. LP ( 1)Br 3 / 30. RY*( 4)Br 3 2.42 13.18 0.160 9. LP ( 1)Br 3 / 35. BD*( 1) B 1 -Br 2 1.02 0.80 0.026 9. LP ( 1)Br 3 / 38. BD*( 1) B 1 -Br 4 1.02 0.80 0.026 10. LP ( 2)Br 3 / 14. RY*( 1) B 1 4.31 1.17 0.064 10. LP ( 2)Br 3 / 24. RY*( 2)Br 2 1.48 6.69 0.090 10. LP ( 2)Br 3 / 26. RY*( 4)Br 2 1.24 12.86 0.115 10. LP ( 2)Br 3 / 32. RY*( 2)Br 4 1.48 6.69 0.090 10. LP ( 2)Br 3 / 34. RY*( 4)Br 4 1.24 12.86 0.115 10. LP ( 2)Br 3 / 35. BD*( 1) B 1 -Br 2 10.68 0.47 0.063 10. LP ( 2)Br 3 / 38. BD*( 1) B 1 -Br 4 10.68 0.47 0.063 11. LP ( 1)Br 4 / 14. RY*( 1) B 1 4.61 1.49 0.074 11. LP ( 1)Br 4 / 15. RY*( 2) B 1 4.26 1.49 0.071 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 0.58 1.94 0.030 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 / 35. BD*( 1) B 1 -Br 2 1.02 0.80 0.026 11. LP ( 1)Br 4 / 37. BD*( 2) B 1 -Br 3 1.02 0.80 0.026 12. LP ( 2)Br 4 / 14. RY*( 1) B 1 2.20 1.17 0.046 12. LP ( 2)Br 4 / 15. RY*( 2) B 1 2.38 1.17 0.048 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 6.69 0.090 12. LP ( 2)Br 4 / 30. RY*( 4)Br 3 1.24 12.86 0.115 12. LP ( 2)Br 4 / 35. BD*( 1) B 1 -Br 2 10.68 0.47 0.063 12. LP ( 2)Br 4 / 37. BD*( 2) 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 / 36. BD*( 1) B 1 -Br 3 33.90 0.19 0.074 36. BD*( 1) B 1 -Br 3 / 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 1.99562 -0.62134 2. BD ( 1) B 1 -Br 3 1.99959 -0.34448 36(g) 3. BD ( 2) B 1 -Br 3 1.99562 -0.62136 4. BD ( 1) B 1 -Br 4 1.99562 -0.62132 5. CR ( 1) B 1 1.99990 -6.85669 6. LP ( 1)Br 2 1.98385 -0.63024 14(v),26(g),24(g),37(v) 38(v),17(v),15(v) 7. LP ( 2)Br 2 1.93193 -0.30691 37(v),38(v),15(v),32(r) 28(r),30(r),34(r) 8. LP ( 3)Br 2 1.80948 -0.31109 36(v),20(v) 9. LP ( 1)Br 3 1.98384 -0.63024 15(v),30(g),28(g),35(v) 38(v),17(v),14(v) 10. LP ( 2)Br 3 1.93191 -0.30691 38(v),35(v),14(v),24(r) 32(r),26(r),34(r) 11. LP ( 1)Br 4 1.98385 -0.63025 14(v),15(v),34(g),32(g) 37(v),35(v),17(v),18(v) 12. LP ( 2)Br 4 1.93193 -0.30691 35(v),37(v),15(v),14(v) 28(r),24(r),30(r),26(r) 13. LP ( 3)Br 4 1.80950 -0.31109 36(v),20(v) 14. RY*( 1) B 1 0.02019 0.86443 15. RY*( 2) B 1 0.02019 0.86447 16. RY*( 3) B 1 0.00410 1.15687 17. RY*( 4) B 1 0.00344 0.68824 18. RY*( 5) B 1 0.00207 1.31410 19. RY*( 6) B 1 0.00207 1.31415 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 0.59504 24. RY*( 2)Br 2 0.00056 6.38089 25. RY*( 3)Br 2 0.00037 0.50611 26. RY*( 4)Br 2 0.00003 12.55487 27. RY*( 1)Br 3 0.00059 0.59513 28. RY*( 2)Br 3 0.00056 6.38096 29. RY*( 3)Br 3 0.00038 0.50606 30. RY*( 4)Br 3 0.00003 12.55471 31. RY*( 1)Br 4 0.00059 0.59505 32. RY*( 2)Br 4 0.00056 6.37918 33. RY*( 3)Br 4 0.00037 0.50610 34. RY*( 4)Br 4 0.00003 12.55659 35. BD*( 1) B 1 -Br 2 0.07148 0.16526 36. BD*( 1) B 1 -Br 3 0.37453 -0.12456 16(g) 37. BD*( 2) B 1 -Br 3 0.07148 0.16528 38. BD*( 1) B 1 -Br 4 0.07149 0.16522 ------------------------------- Total Lewis 109.35261 ( 99.4115%) Valence non-Lewis 0.58898 ( 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 --- -5.6583 -3.3109 -2.2850 -0.0002 0.0001 0.0002 Low frequencies --- 155.8429 155.9360 267.6978 Diagonal vibrational polarizability: 14.8930351 14.8839508 0.6902945 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 -- 155.8429 155.9360 267.6978 Red. masses -- 68.4102 68.4353 78.9183 Frc consts -- 0.9789 0.9804 3.3321 IR Inten -- 0.0876 0.0851 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.33 -0.21 0.00 -0.21 -0.33 0.00 0.00 0.00 0.00 2 35 0.52 0.01 0.00 0.00 0.55 0.00 0.55 -0.16 0.00 3 35 -0.28 -0.45 0.00 0.47 -0.25 0.00 -0.14 0.56 0.00 4 35 -0.28 0.47 0.00 -0.45 -0.25 0.00 -0.42 -0.40 0.00 4 5 6 A" A' A' Frequencies -- 377.2711 762.3270 762.6406 Red. masses -- 11.4470 11.7078 11.7071 Frc consts -- 0.9599 4.0088 4.0118 IR Inten -- 3.6510 319.5769 319.5839 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 1.00 0.91 -0.39 0.00 0.39 0.91 0.00 2 35 0.00 0.00 -0.05 -0.08 0.02 0.00 -0.01 -0.01 0.00 3 35 0.00 0.00 -0.05 -0.02 0.05 0.00 0.01 -0.06 0.00 4 35 0.00 0.00 -0.05 -0.03 -0.02 0.00 -0.05 -0.06 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 -- 1581.079881581.146993162.22687 X 0.24597 0.96928 0.00000 Y 0.96928 -0.24597 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): 1.14146 1.14141 0.57072 Zero-point vibrational energy 14844.0 (Joules/Mol) 3.54779 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 224.22 224.36 385.16 542.81 1096.82 (Kelvin) 1097.27 Zero-point correction= 0.005654 (Hartree/Particle) Thermal correction to Energy= 0.010727 Thermal correction to Enthalpy= 0.011671 Thermal correction to Gibbs Free Energy= -0.026915 Sum of electronic and zero-point Energies= -64.430793 Sum of electronic and thermal Energies= -64.425720 Sum of electronic and thermal Enthalpies= -64.424776 Sum of electronic and thermal Free Energies= -64.463361 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.731 14.434 81.210 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.423 Rotational 0.889 2.981 30.448 Vibrational 4.954 8.472 8.339 Vibration 1 0.620 1.896 2.600 Vibration 2 0.620 1.896 2.599 Vibration 3 0.673 1.732 1.611 Vibration 4 0.748 1.519 1.050 Q Log10(Q) Ln(Q) Total Bot 0.239768D+13 12.379791 28.505523 Total V=0 0.955732D+15 14.980336 34.493499 Vib (Bot) 0.155407D-01 -1.808528 -4.164290 Vib (Bot) 1 0.129888D+01 0.113568 0.261500 Vib (Bot) 2 0.129807D+01 0.113297 0.260875 Vib (Bot) 3 0.722783D+00 -0.140992 -0.324646 Vib (Bot) 4 0.480158D+00 -0.318616 -0.733640 Vib (V=0) 0.619465D+01 0.792017 1.823687 Vib (V=0) 1 0.189179D+01 0.276873 0.637524 Vib (V=0) 2 0.189103D+01 0.276699 0.637124 Vib (V=0) 3 0.137887D+01 0.139524 0.321266 Vib (V=0) 4 0.119322D+01 0.076720 0.176654 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.153290D+09 8.185513 18.847841 Rotational 0.100648D+07 6.002806 13.821972 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000022541 -0.000020949 0.000000000 2 35 0.000003690 -0.000009319 0.000000000 3 35 0.000004651 0.000002585 0.000000000 4 35 0.000014200 0.000027683 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027683 RMS 0.000013050 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 0.22562 Y1 0.00007 0.22576 Z1 0.00000 0.00000 0.05667 X2 -0.12298 0.02895 0.00000 0.16171 Y2 0.02892 -0.02749 0.00000 -0.03781 0.03703 Z2 0.00000 0.00000 -0.01890 0.00000 0.00000 X3 -0.02624 0.02679 0.00000 -0.01171 0.01967 Y3 0.02683 -0.12423 0.00000 0.01450 -0.01244 Z3 0.00000 0.00000 -0.01889 0.00000 0.00000 X4 -0.07640 -0.05581 0.00000 -0.02703 -0.01079 Y4 -0.05582 -0.07404 0.00000 -0.00565 0.00290 Z4 0.00000 0.00000 -0.01887 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.00628 X3 0.00000 0.03542 Y3 0.00000 -0.03505 0.16331 Z3 0.00631 0.00000 0.00000 0.00628 X4 0.00000 0.00253 -0.00628 0.00000 0.10089 Y4 0.00000 -0.01141 -0.02664 0.00000 0.07288 Z4 0.00630 0.00000 0.00000 0.00630 0.00000 Y4 Z4 Y4 0.09778 Z4 0.00000 0.00628 ITU= 0 Eigenvalues --- 0.06327 0.06337 0.07519 0.21402 0.35192 Eigenvalues --- 0.35210 Angle between quadratic step and forces= 30.87 degrees. ClnCor: largest displacement from symmetrization is 2.62D-14 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.40D-15 for atom 4. TrRot= 0.000002 0.000002 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 -0.00002 0.00000 -0.00004 -0.00004 -0.00004 Y1 0.00008 -0.00002 0.00000 -0.00006 -0.00006 0.00002 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 3.51970 0.00000 0.00000 0.00002 0.00002 3.51973 Y2 -0.98384 -0.00001 0.00000 -0.00002 -0.00002 -0.98386 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -0.90781 0.00000 0.00000 -0.00004 -0.00004 -0.90785 Y3 3.54014 0.00000 0.00000 -0.00003 -0.00003 3.54011 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -2.61190 0.00001 0.00000 0.00006 0.00006 -2.61184 Y4 -2.55630 0.00003 0.00000 0.00010 0.00011 -2.55619 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000106 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-2.950687D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RB3LYP|Gen|B1Br3|CN816|16-May-2018 |0||# freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput pseudo=r ead||BBr3 freq Gen||0,1|B,0.,0.000041,0.|Br,1.862547,-0.520628,0.|Br,- 0.48039,1.873359,0.|Br,-1.382156,-1.352736,0.||Version=EM64W-G09RevD.0 1|State=1-A'|HF=-64.4364467|RMSD=2.860e-009|RMSF=1.305e-005|ZeroPoint= 0.0056538|Thermal=0.0107268|Dipole=0.0000067,0.0001285,0.|DipoleDeriv= 1.837641,-0.0000411,0.,0.0000271,1.8376695,0.,0.,0.,0.19849,-0.9768262 ,0.2209006,0.,0.221025,-0.248332,0.,0.,0.,-0.066184,-0.2391071,0.20521 47,0.,0.2050207,-0.9860086,0.,0.,0.,-0.066133,-0.6217076,-0.4260742,0. ,-0.4260729,-0.6033289,0.,0.,0.,-0.0661731|Polar=62.7678665,-0.0017494 ,62.7694469,0.,0.,14.6444647|PG=CS [SG(B1Br3)]|NImag=0||0.22561814,0.0 0007362,0.22575519,0.,0.,0.05666551,-0.12297637,0.02894961,0.,0.161709 63,0.02891814,-0.02748835,0.,-0.03780538,0.03702828,0.,0.,-0.01889634, 0.,0.,0.00628251,-0.02624195,0.02678639,0.,-0.01170660,0.01967483,0.,0 .03541591,0.02683297,-0.12423110,0.,0.01450338,-0.01244086,0.,-0.03505 419,0.16331247,0.,0.,-0.01889472,0.,0.,0.00631462,0.,0.,0.00628126,-0. 07639981,-0.05580962,0.,-0.02702666,-0.01078760,0.,0.00253263,-0.00628 216,0.,0.10089384,-0.05582473,-0.07403574,0.,-0.00564761,0.00290093,0. ,-0.01140703,-0.02664050,0.,0.07287938,0.09777532,0.,0.,-0.01887445,0. ,0.,0.00629921,0.,0.,0.00629883,0.,0.,0.00627641||0.00002254,0.0000209 5,0.,-0.00000369,0.00000932,0.,-0.00000465,-0.00000258,0.,-0.00001420, -0.00002768,0.|||@ THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 16 16:47:13 2018.