Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3296. 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 09-May-2018 ****************************************** %chk=H:\Inorganic Comp Lab 2nd year\db_bbr3_opt.chk Default route: MaxDisk=10GB -------------------------------------------------------------- # freq b3lyp/gen pop=nbo geom=connectivity pseudo=read gfinput -------------------------------------------------------------- 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=2,8=2,9=2,10=2,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------------------- BBr3 optimisation freq2 ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. Br 0. 2.02 0. Br 1.74937 -1.01 0. Br -1.74937 -1.01 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 35 0 0.000000 2.020000 0.000000 3 35 0 1.749371 -1.010001 0.000000 4 35 0 -1.749371 -1.010001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 2.020000 0.000000 3 Br 2.020000 3.498743 0.000000 4 Br 2.020000 3.498743 3.498742 0.000000 Stoichiometry BBr3 Framework group C3H[O(B),SGH(Br3)] Deg. of freedom 1 Full point group C3H NOp 6 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 0.000000 0.000000 2 35 0 0.000000 2.020000 0.000000 3 35 0 1.749372 -1.010000 0.000000 4 35 0 -1.749372 -1.010000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0462732 1.0462732 0.5231366 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 49.7401553586 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 456. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 5.88D-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') (E') (E') (A') (E') (E') (A") (E') (E') (E") (E") (A') Virtual (A") (A') (E') (E') (A") (E') (E') (E') (E') (A') (A') (E") (E") (A") (E') (E') (A') (E") (E") (A') (E') (E') (A') (E') (E') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1161204. 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) = -64.4290373955 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.7255 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 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 456. 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=1137237. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 3.61D-15 1.11D-08 XBig12= 8.27D+01 6.01D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 3.61D-15 1.11D-08 XBig12= 7.37D+00 7.46D-01. 9 vectors produced by pass 2 Test12= 3.61D-15 1.11D-08 XBig12= 8.85D-02 1.13D-01. 9 vectors produced by pass 3 Test12= 3.61D-15 1.11D-08 XBig12= 5.55D-04 1.05D-02. 9 vectors produced by pass 4 Test12= 3.61D-15 1.11D-08 XBig12= 1.77D-06 5.69D-04. 6 vectors produced by pass 5 Test12= 3.61D-15 1.11D-08 XBig12= 5.69D-09 3.56D-05. 3 vectors produced by pass 6 Test12= 3.61D-15 1.11D-08 XBig12= 4.34D-12 8.43D-07. 2 vectors produced by pass 7 Test12= 3.61D-15 1.11D-08 XBig12= 3.96D-15 2.67D-08. InvSVY: IOpt=1 It= 1 EMax= 7.56D-16 Solved reduced A of dimension 56 with 9 vectors. Isotropic polarizability for W= 0.000000 49.57 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') (E') (E') (A') (E') (E') (A") (E') (E') (E") (E") (A') Virtual (A") (A') (E') (E') (A") (E') (E') (E') (E') (A') (A') (E") (E") (A") (E') (E') (A') (E") (E") (A') (E') (E') (A') (E') (E') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.92144 -0.82169 -0.78560 -0.78560 -0.50766 Alpha occ. eigenvalues -- -0.41593 -0.41593 -0.36876 -0.32500 -0.32500 Alpha occ. eigenvalues -- -0.32069 -0.32069 -0.30082 Alpha virt. eigenvalues -- -0.09779 -0.05057 0.04274 0.04274 0.38893 Alpha virt. eigenvalues -- 0.40109 0.40109 0.44562 0.44562 0.44584 Alpha virt. eigenvalues -- 0.47544 0.50610 0.50610 0.52008 0.54996 Alpha virt. eigenvalues -- 0.54996 0.58129 1.17120 1.17120 1.30431 Alpha virt. eigenvalues -- 1.31869 1.31869 18.70538 18.89429 18.89429 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.935843 0.337143 0.337143 0.337143 2 Br 0.337143 6.794692 -0.057129 -0.057129 3 Br 0.337143 -0.057129 6.794692 -0.057129 4 Br 0.337143 -0.057129 -0.057129 6.794692 Mulliken charges: 1 1 B 0.052729 2 Br -0.017576 3 Br -0.017576 4 Br -0.017576 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.052729 2 Br -0.017576 3 Br -0.017576 4 Br -0.017576 APT charges: 1 1 B 1.290095 2 Br -0.430025 3 Br -0.430030 4 Br -0.430030 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 B 1.290095 2 Br -0.430025 3 Br -0.430030 4 Br -0.430030 Electronic spatial extent (au): = 421.0058 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.8997 YY= -51.8997 ZZ= -50.8886 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3371 YY= -0.3371 ZZ= 0.6741 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 4.9423 ZZZ= 0.0000 XYY= 0.0001 XXY= -4.9423 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -592.5369 YYYY= -592.5369 ZZZZ= -70.6343 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -197.5123 XXZZ= -115.6094 YYZZ= -115.6094 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.974015535856D+01 E-N=-2.336481149662D+02 KE= 3.734014909526D+01 Symmetry A' KE= 3.348468174714D+01 Symmetry A" KE= 3.855467348117D+00 Exact polarizability: 67.350 0.000 67.348 0.000 0.000 14.001 Approx polarizability: 102.118 0.000 102.118 0.000 0.000 16.546 ******************************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 optimisation freq2 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) 1.99992 -6.88734 2 B 1 S Val( 2S) 0.97378 -0.32845 3 B 1 S Ryd( 3S) 0.00280 0.64693 4 B 1 px Val( 2p) 0.74438 -0.09288 5 B 1 px Ryd( 3p) 0.01563 0.75383 6 B 1 py Val( 2p) 0.74438 -0.09288 7 B 1 py Ryd( 3p) 0.01563 0.75383 8 B 1 pz Val( 2p) 0.50357 -0.16365 9 B 1 pz Ryd( 3p) 0.00104 0.40106 10 B 1 dxy Ryd( 3d) 0.00361 1.28419 11 B 1 dxz Ryd( 3d) 0.00130 1.17018 12 B 1 dyz Ryd( 3d) 0.00130 1.17018 13 B 1 dx2y2 Ryd( 3d) 0.00361 1.28419 14 B 1 dz2 Ryd( 3d) 0.00140 1.29038 15 Br 2 S Val( 4S) 1.85552 -0.68905 16 Br 2 S Ryd( 5S) 0.00028 18.38618 17 Br 2 px Val( 4p) 1.93830 -0.31008 18 Br 2 px Ryd( 5p) 0.00061 0.57410 19 Br 2 py Val( 4p) 1.36888 -0.28890 20 Br 2 py Ryd( 5p) 0.00137 0.51106 21 Br 2 pz Val( 4p) 1.83054 -0.31284 22 Br 2 pz Ryd( 5p) 0.00039 0.50548 23 Br 3 S Val( 4S) 1.85552 -0.68905 24 Br 3 S Ryd( 5S) 0.00028 18.38618 25 Br 3 px Val( 4p) 1.51124 -0.29419 26 Br 3 px Ryd( 5p) 0.00118 0.52682 27 Br 3 py Val( 4p) 1.79595 -0.30478 28 Br 3 py Ryd( 5p) 0.00080 0.55835 29 Br 3 pz Val( 4p) 1.83054 -0.31284 30 Br 3 pz Ryd( 5p) 0.00039 0.50548 31 Br 4 S Val( 4S) 1.85552 -0.68905 32 Br 4 S Ryd( 5S) 0.00028 18.38618 33 Br 4 px Val( 4p) 1.51124 -0.29419 34 Br 4 px Ryd( 5p) 0.00118 0.52683 35 Br 4 py Val( 4p) 1.79595 -0.30478 36 Br 4 py Ryd( 5p) 0.00080 0.55834 37 Br 4 pz Val( 4p) 1.83054 -0.31284 38 Br 4 pz Ryd( 5p) 0.00039 0.50548 [ 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 -0.01231 1.99992 2.96610 0.04629 5.01231 Br 2 0.00410 28.00000 6.99324 0.00266 34.99590 Br 3 0.00410 28.00000 6.99324 0.00266 34.99590 Br 4 0.00410 28.00000 6.99324 0.00266 34.99590 ======================================================================= * Total * 0.00000 85.99992 23.94583 0.05426 110.00000 Natural Population -------------------------------------------------------- Effective Core 84.00000 Core 1.99992 ( 99.9958% of 2) Valence 23.94583 ( 99.7743% of 24) Natural Minimal Basis 109.94574 ( 99.9507% of 110) Natural Rydberg Basis 0.05426 ( 0.0493% of 110) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.97)2p( 1.99)3p( 0.03)3d( 0.01) Br 2 [core]4S( 1.86)4p( 5.14) Br 3 [core]4S( 1.86)4p( 5.14) Br 4 [core]4S( 1.86)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) 1.90 109.40150 0.59850 1 4 0 8 2 1 0.24 2(2) 1.90 109.40150 0.59850 1 4 0 8 2 1 0.24 3(1) 1.80 109.23246 0.76754 1 3 0 9 0 1 0.24 4(2) 1.80 109.23246 0.76754 1 3 0 9 0 1 0.24 5(1) 1.70 109.23246 0.76754 1 3 0 9 0 1 0.24 6(2) 1.70 109.23246 0.76754 1 3 0 9 0 1 0.24 7(1) 1.60 109.23246 0.76754 1 3 0 9 0 1 0.24 8(2) 1.60 109.23246 0.76754 1 3 0 9 0 1 0.24 9(1) 1.50 109.23246 0.76754 1 3 0 9 0 1 0.24 10(2) 1.50 109.23246 0.76754 1 3 0 9 0 1 0.24 11(1) 1.90 109.40150 0.59850 1 4 0 8 2 1 0.24 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Effective Core 84.00000 Core 1.99992 ( 99.996% of 2) Valence Lewis 23.40159 ( 97.507% of 24) ================== ============================ Total Lewis 109.40150 ( 99.456% of 110) ----------------------------------------------------- Valence non-Lewis 0.55003 ( 0.500% of 110) Rydberg non-Lewis 0.04847 ( 0.044% of 110) ================== ============================ Total non-Lewis 0.59850 ( 0.544% of 110) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99976) BD ( 1) B 1 -Br 2 ( 10.15%) 0.3185* B 1 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9971 -0.0453 0.0000 0.0000 0.0619 0.0000 0.0000 ( 89.85%) 0.9479*Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0083 2. (1.99051) BD ( 2) B 1 -Br 2 ( 39.07%) 0.6250* B 1 s( 33.29%)p 2.00( 66.47%)d 0.01( 0.25%) 0.0000 -0.5769 0.0023 0.0000 0.0000 -0.8145 -0.0350 0.0000 0.0000 0.0000 0.0000 0.0000 0.0446 0.0218 ( 60.93%) 0.7806*Br 2 s( 17.35%)p 4.76( 82.65%) -0.4164 -0.0109 0.0000 0.0000 0.9086 0.0310 0.0000 0.0000 3. (1.99051) BD ( 1) B 1 -Br 3 ( 39.07%) 0.6250* B 1 s( 33.29%)p 2.00( 66.47%)d 0.01( 0.25%) 0.0000 0.5769 -0.0023 0.7054 0.0303 -0.4073 -0.0175 0.0000 0.0000 -0.0386 0.0000 0.0000 0.0223 -0.0218 ( 60.93%) 0.7806*Br 3 s( 17.35%)p 4.76( 82.65%) 0.4164 0.0109 -0.7869 -0.0268 0.4543 0.0155 0.0000 0.0000 4. (1.99051) BD ( 1) B 1 -Br 4 ( 39.07%) 0.6250* B 1 s( 33.29%)p 2.00( 66.47%)d 0.01( 0.25%) 0.0000 0.5769 -0.0023 -0.7054 -0.0303 -0.4073 -0.0175 0.0000 0.0000 0.0386 0.0000 0.0000 0.0223 -0.0218 ( 60.93%) 0.7806*Br 4 s( 17.35%)p 4.76( 82.65%) 0.4164 0.0109 0.7869 0.0268 0.4543 0.0155 0.0000 0.0000 5. (1.99992) 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. (1.98450) LP ( 1)Br 2 s( 82.66%)p 0.21( 17.34%) 0.9092 -0.0026 0.0000 0.0000 0.4164 0.0042 0.0000 0.0000 7. (1.93846) LP ( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 -0.0090 0.0000 0.0000 0.0000 0.0000 8. (1.98450) LP ( 1)Br 3 s( 82.66%)p 0.21( 17.34%) 0.9092 -0.0026 0.3606 0.0036 -0.2082 -0.0021 0.0000 0.0000 9. (1.93846) LP ( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 -0.0045 0.8660 -0.0078 0.0000 0.0000 10. (1.83072) LP ( 3)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0098 11. (1.98450) LP ( 1)Br 4 s( 82.66%)p 0.21( 17.34%) 0.9092 -0.0026 -0.3606 -0.0036 -0.2082 -0.0021 0.0000 0.0000 12. (1.93846) LP ( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.0045 0.8660 -0.0078 0.0000 0.0000 13. (1.83072) LP ( 3)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0098 14. (0.01697) RY*( 1) B 1 s( 0.00%)p 1.00( 93.54%)d 0.07( 6.46%) 0.0000 0.0000 0.0000 -0.0554 0.9656 0.0000 0.0000 0.0000 0.0000 -0.2542 0.0000 0.0000 0.0000 0.0000 15. (0.01697) RY*( 2) B 1 s( 0.00%)p 1.00( 93.54%)d 0.07( 6.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0554 0.9656 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2542 0.0000 16. (0.00323) RY*( 3) B 1 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0618 0.0028 0.0000 0.0000 0.9981 0.0000 0.0000 17. (0.00281) RY*( 4) B 1 s( 99.98%)p 0.00( 0.00%)d 0.00( 0.02%) 0.0000 0.0034 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0143 18. (0.00179) RY*( 5) B 1 s( 0.00%)p 1.00( 6.76%)d13.79( 93.24%) 0.0000 0.0000 0.0000 0.0419 0.2567 0.0000 0.0000 0.0000 0.0000 0.9656 0.0000 0.0000 0.0000 0.0000 19. (0.00179) RY*( 6) B 1 s( 0.00%)p 1.00( 6.76%)d13.79( 93.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0419 0.2567 0.0000 0.0000 0.0000 0.0000 0.0000 0.9656 0.0000 20. (0.00130) 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 1.0000 0.0000 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( 0.16%)p 0.00( 0.00%)d99.99( 99.84%) 23. (0.00051) RY*( 1)Br 2 s( 30.93%)p 2.23( 69.07%) -0.0088 0.5561 0.0000 0.0002 0.0310 -0.8305 0.0000 0.0000 24. (0.00046) RY*( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 -0.0090 -1.0000 0.0000 -0.0002 0.0000 0.0000 25. (0.00022) RY*( 3)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0083 1.0000 26. (0.00002) RY*( 4)Br 2 s( 69.06%)p 0.45( 30.94%) 27. (0.00051) RY*( 1)Br 3 s( 30.93%)p 2.23( 69.07%) -0.0088 0.5561 0.0268 -0.7194 -0.0155 0.4150 0.0000 0.0000 28. (0.00046) RY*( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.0045 0.4998 0.0078 0.8661 0.0000 0.0000 29. (0.00021) RY*( 3)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0098 1.0000 30. (0.00002) RY*( 4)Br 3 s( 69.06%)p 0.45( 30.94%) 31. (0.00051) RY*( 1)Br 4 s( 30.93%)p 2.23( 69.07%) -0.0088 0.5561 -0.0268 0.7191 -0.0155 0.4155 0.0000 0.0000 32. (0.00046) RY*( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.0045 0.5002 -0.0078 -0.8659 0.0000 0.0000 33. (0.00021) RY*( 3)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0098 1.0000 34. (0.00002) RY*( 4)Br 4 s( 69.06%)p 0.45( 30.94%) 35. (0.33363) BD*( 1) B 1 -Br 2 ( 89.85%) 0.9479* B 1 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9971 -0.0453 0.0000 0.0000 0.0619 0.0000 0.0000 ( 10.15%) -0.3185*Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0083 36. (0.07213) BD*( 2) B 1 -Br 2 ( 60.93%) 0.7806* B 1 s( 33.29%)p 2.00( 66.47%)d 0.01( 0.25%) 0.0000 -0.5769 0.0023 0.0000 0.0000 -0.8145 -0.0350 0.0000 0.0000 0.0000 0.0000 0.0000 0.0446 0.0218 ( 39.07%) -0.6250*Br 2 s( 17.35%)p 4.76( 82.65%) -0.4164 -0.0109 0.0000 0.0000 0.9086 0.0310 0.0000 0.0000 37. (0.07213) BD*( 1) B 1 -Br 3 ( 60.93%) 0.7806* B 1 s( 33.29%)p 2.00( 66.47%)d 0.01( 0.25%) 0.0000 0.5769 -0.0023 0.7054 0.0303 -0.4073 -0.0175 0.0000 0.0000 -0.0386 0.0000 0.0000 0.0223 -0.0218 ( 39.07%) -0.6250*Br 3 s( 17.35%)p 4.76( 82.65%) 0.4164 0.0109 -0.7869 -0.0268 0.4543 0.0155 0.0000 0.0000 38. (0.07213) BD*( 1) B 1 -Br 4 ( 60.93%) 0.7806* B 1 s( 33.29%)p 2.00( 66.47%)d 0.01( 0.25%) 0.0000 0.5769 -0.0023 -0.7054 -0.0303 -0.4073 -0.0175 0.0000 0.0000 0.0386 0.0000 0.0000 0.0223 -0.0218 ( 39.07%) -0.6250*Br 4 s( 17.35%)p 4.76( 82.65%) 0.4164 0.0109 0.7869 0.0268 0.4543 0.0155 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 90.0 0.0 0.0 90.0 0.0 0.0 90.0 7. LP ( 2)Br 2 -- -- 90.0 0.0 -- -- -- -- 9. LP ( 2)Br 3 -- -- 90.0 60.0 -- -- -- -- 10. LP ( 3)Br 3 -- -- 0.0 0.0 -- -- -- -- 12. LP ( 2)Br 4 -- -- 90.0 120.0 -- -- -- -- 13. LP ( 3)Br 4 -- -- 0.0 0.0 -- -- -- -- 35. BD*( 1) B 1 -Br 2 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 2. BD ( 2) B 1 -Br 2 / 37. BD*( 1) B 1 -Br 3 0.91 0.68 0.023 2. BD ( 2) B 1 -Br 2 / 38. BD*( 1) B 1 -Br 4 0.91 0.68 0.023 3. BD ( 1) B 1 -Br 3 / 36. BD*( 2) B 1 -Br 2 0.91 0.68 0.023 3. BD ( 1) B 1 -Br 3 / 38. BD*( 1) B 1 -Br 4 0.91 0.68 0.023 4. BD ( 1) B 1 -Br 4 / 36. BD*( 2) B 1 -Br 2 0.91 0.68 0.023 4. BD ( 1) B 1 -Br 4 / 37. BD*( 1) B 1 -Br 3 0.91 0.68 0.023 6. LP ( 1)Br 2 / 15. RY*( 2) B 1 7.55 1.43 0.093 6. LP ( 1)Br 2 / 17. RY*( 4) B 1 0.73 1.30 0.028 6. LP ( 1)Br 2 / 23. RY*( 1)Br 2 1.65 5.84 0.088 6. LP ( 1)Br 2 / 26. RY*( 4)Br 2 1.69 14.35 0.140 6. LP ( 1)Br 2 / 37. BD*( 1) B 1 -Br 3 0.82 0.75 0.022 6. LP ( 1)Br 2 / 38. BD*( 1) B 1 -Br 4 0.82 0.75 0.022 7. LP ( 2)Br 2 / 14. RY*( 1) B 1 3.22 1.09 0.054 7. LP ( 2)Br 2 / 27. RY*( 1)Br 3 0.91 5.50 0.064 7. LP ( 2)Br 2 / 30. RY*( 4)Br 3 0.78 14.01 0.095 7. LP ( 2)Br 2 / 31. RY*( 1)Br 4 0.91 5.50 0.064 7. LP ( 2)Br 2 / 34. RY*( 4)Br 4 0.78 14.01 0.095 7. LP ( 2)Br 2 / 37. BD*( 1) B 1 -Br 3 8.48 0.41 0.052 7. LP ( 2)Br 2 / 38. BD*( 1) B 1 -Br 4 8.48 0.41 0.052 8. LP ( 1)Br 3 / 14. RY*( 1) B 1 5.66 1.43 0.080 8. LP ( 1)Br 3 / 15. RY*( 2) B 1 1.89 1.43 0.046 8. LP ( 1)Br 3 / 17. RY*( 4) B 1 0.73 1.30 0.028 8. LP ( 1)Br 3 / 27. RY*( 1)Br 3 1.65 5.84 0.088 8. LP ( 1)Br 3 / 30. RY*( 4)Br 3 1.69 14.35 0.140 8. LP ( 1)Br 3 / 36. BD*( 2) B 1 -Br 2 0.82 0.75 0.022 8. LP ( 1)Br 3 / 38. BD*( 1) B 1 -Br 4 0.82 0.75 0.022 9. LP ( 2)Br 3 / 14. RY*( 1) B 1 0.80 1.09 0.027 9. LP ( 2)Br 3 / 15. RY*( 2) B 1 2.41 1.09 0.046 9. LP ( 2)Br 3 / 23. RY*( 1)Br 2 0.91 5.50 0.064 9. LP ( 2)Br 3 / 26. RY*( 4)Br 2 0.78 14.01 0.095 9. LP ( 2)Br 3 / 31. RY*( 1)Br 4 0.91 5.50 0.064 9. LP ( 2)Br 3 / 34. RY*( 4)Br 4 0.78 14.01 0.095 9. LP ( 2)Br 3 / 36. BD*( 2) B 1 -Br 2 8.48 0.41 0.052 9. LP ( 2)Br 3 / 38. BD*( 1) B 1 -Br 4 8.48 0.41 0.052 10. LP ( 3)Br 3 / 20. RY*( 7) B 1 0.56 1.48 0.027 10. LP ( 3)Br 3 / 35. BD*( 1) B 1 -Br 2 27.73 0.18 0.066 11. LP ( 1)Br 4 / 14. RY*( 1) B 1 5.66 1.43 0.080 11. LP ( 1)Br 4 / 15. RY*( 2) B 1 1.89 1.43 0.046 11. LP ( 1)Br 4 / 17. RY*( 4) B 1 0.73 1.30 0.028 11. LP ( 1)Br 4 / 31. RY*( 1)Br 4 1.65 5.84 0.088 11. LP ( 1)Br 4 / 34. RY*( 4)Br 4 1.69 14.35 0.140 11. LP ( 1)Br 4 / 36. BD*( 2) B 1 -Br 2 0.82 0.75 0.022 11. LP ( 1)Br 4 / 37. BD*( 1) B 1 -Br 3 0.82 0.75 0.022 12. LP ( 2)Br 4 / 14. RY*( 1) B 1 0.80 1.09 0.027 12. LP ( 2)Br 4 / 15. RY*( 2) B 1 2.41 1.09 0.046 12. LP ( 2)Br 4 / 23. RY*( 1)Br 2 0.91 5.50 0.064 12. LP ( 2)Br 4 / 26. RY*( 4)Br 2 0.78 14.01 0.095 12. LP ( 2)Br 4 / 27. RY*( 1)Br 3 0.91 5.50 0.064 12. LP ( 2)Br 4 / 30. RY*( 4)Br 3 0.78 14.01 0.095 12. LP ( 2)Br 4 / 36. BD*( 2) B 1 -Br 2 8.48 0.41 0.052 12. LP ( 2)Br 4 / 37. BD*( 1) B 1 -Br 3 8.48 0.41 0.052 13. LP ( 3)Br 4 / 20. RY*( 7) B 1 0.56 1.48 0.027 13. LP ( 3)Br 4 / 35. BD*( 1) B 1 -Br 2 27.73 0.18 0.066 35. BD*( 1) B 1 -Br 2 / 16. RY*( 3) B 1 1.22 1.30 0.087 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (BBr3) 1. BD ( 1) B 1 -Br 2 1.99976 -0.33984 35(g) 2. BD ( 2) B 1 -Br 2 1.99051 -0.58642 37(g),38(g) 3. BD ( 1) B 1 -Br 3 1.99051 -0.58642 36(g),38(g) 4. BD ( 1) B 1 -Br 4 1.99051 -0.58642 36(g),37(g) 5. CR ( 1) B 1 1.99992 -6.88731 6. LP ( 1)Br 2 1.98450 -0.65101 15(v),26(g),23(g),37(v) 38(v),17(v) 7. LP ( 2)Br 2 1.93846 -0.31005 37(v),38(v),14(v),27(r) 31(r),30(r),34(r) 8. LP ( 1)Br 3 1.98450 -0.65101 14(v),15(v),30(g),27(g) 36(v),38(v),17(v) 9. LP ( 2)Br 3 1.93846 -0.31005 36(v),38(v),15(v),23(r) 31(r),14(v),26(r),34(r) 10. LP ( 3)Br 3 1.83072 -0.31303 35(v),20(v) 11. LP ( 1)Br 4 1.98450 -0.65101 14(v),15(v),34(g),31(g) 36(v),37(v),17(v) 12. LP ( 2)Br 4 1.93846 -0.31005 36(v),37(v),15(v),23(r) 27(r),14(v),26(r),30(r) 13. LP ( 3)Br 4 1.83072 -0.31303 35(v),20(v) 14. RY*( 1) B 1 0.01697 0.78144 15. RY*( 2) B 1 0.01697 0.78144 16. RY*( 3) B 1 0.00323 1.16507 17. RY*( 4) B 1 0.00281 0.64493 18. RY*( 5) B 1 0.00179 1.26584 19. RY*( 6) B 1 0.00179 1.26584 20. RY*( 7) B 1 0.00130 1.17018 21. RY*( 8) B 1 0.00000 0.40012 22. RY*( 9) B 1 0.00001 1.29210 23. RY*( 1)Br 2 0.00051 5.18508 24. RY*( 2)Br 2 0.00046 0.57407 25. RY*( 3)Br 2 0.00022 0.50565 26. RY*( 4)Br 2 0.00002 13.69880 27. RY*( 1)Br 3 0.00051 5.18508 28. RY*( 2)Br 3 0.00046 0.57407 29. RY*( 3)Br 3 0.00021 0.50567 30. RY*( 4)Br 3 0.00002 13.69880 31. RY*( 1)Br 4 0.00051 5.18508 32. RY*( 2)Br 4 0.00046 0.57407 33. RY*( 3)Br 4 0.00021 0.50567 34. RY*( 4)Br 4 0.00002 13.69880 35. BD*( 1) B 1 -Br 2 0.33363 -0.13077 16(g) 36. BD*( 2) B 1 -Br 2 0.07213 0.09535 37. BD*( 1) B 1 -Br 3 0.07213 0.09535 38. BD*( 1) B 1 -Br 4 0.07213 0.09535 ------------------------------- Total Lewis 109.40150 ( 99.4559%) Valence non-Lewis 0.55003 ( 0.5000%) Rydberg non-Lewis 0.04847 ( 0.0441%) ------------------------------- Total unit 1 110.00000 (100.0000%) Charge unit 1 0.00000 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 456. 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 --- -0.0116 -0.0065 -0.0004 49.9507 49.9507 50.0316 Low frequencies --- 144.7605 144.7639 215.6179 Diagonal vibrational polarizability: 21.9204442 21.9220225 0.8018187 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 E' E' A' Frequencies -- 144.7605 144.7639 215.6179 Red. masses -- 72.3544 72.3553 78.9183 Frc consts -- 0.8933 0.8934 2.1617 IR Inten -- 0.0897 0.0897 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 -0.31 0.00 0.00 0.00 -0.31 0.00 0.00 0.00 0.00 2 35 0.56 0.00 0.00 0.00 -0.53 0.00 0.00 0.58 0.00 3 35 -0.26 0.48 0.00 0.48 0.29 0.00 0.50 -0.29 0.00 4 35 -0.26 -0.48 0.00 -0.48 0.29 0.00 -0.50 -0.29 0.00 4 5 6 A" E' E' Frequencies -- 406.6513 621.5338 621.5404 Red. masses -- 11.4470 11.5996 11.5996 Frc consts -- 1.1153 2.6401 2.6402 IR Inten -- 4.9271 313.0318 313.0168 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 2 35 0.00 0.00 -0.05 0.00 -0.07 0.00 -0.02 0.00 0.00 3 35 0.00 0.00 -0.05 0.02 -0.03 0.00 -0.06 0.02 0.00 4 35 0.00 0.00 -0.05 -0.02 -0.03 0.00 -0.06 -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 -- 1724.923521724.923523449.84705 X -0.44721 0.89443 0.00000 Y 0.89443 0.44721 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05021 0.05021 0.02511 Rotational constants (GHZ): 1.04627 1.04627 0.52314 Zero-point vibrational energy 12889.0 (Joules/Mol) 3.08054 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.28 208.28 310.23 585.08 894.25 (Kelvin) 894.26 Zero-point correction= 0.004909 (Hartree/Particle) Thermal correction to Energy= 0.010183 Thermal correction to Enthalpy= 0.011127 Thermal correction to Gibbs Free Energy= -0.026973 Sum of electronic and zero-point Energies= -64.424128 Sum of electronic and thermal Energies= -64.418854 Sum of electronic and thermal Enthalpies= -64.417910 Sum of electronic and thermal Free Energies= -64.456010 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.390 15.024 80.189 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.423 Rotational 0.889 2.981 28.524 Vibrational 4.613 9.063 9.242 Vibration 1 0.616 1.908 2.740 Vibration 2 0.616 1.908 2.740 Vibration 3 0.645 1.817 1.996 Vibration 4 0.771 1.456 0.939 Q Log10(Q) Ln(Q) Total Bot 0.255075D+13 12.406669 28.567410 Total V=0 0.462079D+15 14.664716 33.766757 Vib (Bot) 0.435272D-01 -1.361240 -3.134370 Vib (Bot) 1 0.140280D+01 0.146997 0.338473 Vib (Bot) 2 0.140277D+01 0.146986 0.338448 Vib (Bot) 3 0.919051D+00 -0.036660 -0.084413 Vib (Bot) 4 0.436159D+00 -0.360356 -0.829750 Vib (V=0) 0.788511D+01 0.896808 2.064976 Vib (V=0) 1 0.198925D+01 0.298689 0.687756 Vib (V=0) 2 0.198922D+01 0.298682 0.687740 Vib (V=0) 3 0.154626D+01 0.189282 0.435838 Vib (V=0) 4 0.116350D+01 0.065767 0.151434 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.153290D+09 8.185513 18.847841 Rotational 0.382292D+06 5.582395 12.853939 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 35 -0.000001448 -0.028362557 0.000000000 3 35 -0.024561970 0.014182533 0.000000000 4 35 0.024563419 0.014180024 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.028362557 RMS 0.014181278 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 0.15156 Y1 0.00000 0.15156 Z1 0.00000 0.00000 0.06583 X2 -0.02220 0.00000 0.00000 0.02692 Y2 0.00000 -0.07883 0.00000 0.00000 0.10845 Z2 0.00000 0.00000 -0.02194 0.00000 0.00000 X3 -0.06468 0.02452 0.00000 -0.00236 0.00899 Y3 0.02452 -0.03636 0.00000 0.01258 -0.01481 Z3 0.00000 0.00000 -0.02194 0.00000 0.00000 X4 -0.06467 -0.02452 0.00000 -0.00236 -0.00900 Y4 -0.02452 -0.03637 0.00000 -0.01258 -0.01481 Z4 0.00000 0.00000 -0.02194 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.01228 X3 0.00000 0.08807 Y3 0.00000 -0.03530 0.04730 Z3 0.00483 0.00000 0.00000 0.01228 X4 0.00000 -0.02104 -0.00179 0.00000 0.08807 Y4 0.00000 0.00180 0.00387 0.00000 0.03531 Z4 0.00483 0.00000 0.00000 0.00483 0.00000 Y4 Z4 Y4 0.04730 Z4 0.00000 0.01228 ITU= 0 Eigenvalues --- 0.05720 0.05720 0.08735 0.13885 0.22327 Eigenvalues --- 0.22327 Quadratic step=3.538D-01 exceeds max=3.000D-01 adjusted using Lamda=-2.488D-02. Angle between NR and scaled steps= 0.00 degrees. Angle between quadratic step and forces= 0.00 degrees. ClnCor: largest displacement from symmetrization is 4.40D-06 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.97D-16 for atom 3. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.81725 -0.02836 0.00000 -0.17323 -0.17323 3.64401 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 3.30583 -0.02456 0.00000 -0.15003 -0.15003 3.15581 Y3 -1.90862 0.01418 0.00000 0.08662 0.08662 -1.82201 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -3.30583 0.02456 0.00000 0.15003 0.15003 -3.15581 Y4 -1.90862 0.01418 0.00000 0.08662 0.08662 -1.82201 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.028363 0.000450 NO RMS Force 0.014181 0.000300 NO Maximum Displacement 0.173235 0.001800 NO RMS Displacement 0.086617 0.001200 NO Predicted change in Energy=-8.489853D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-283|Freq|RB3LYP|Gen|B1Br3|DB2716|09-May-201 8|0||# freq b3lyp/gen pop=nbo geom=connectivity pseudo=read gfinput||B Br3 optimisation freq2||0,1|B,0.,-0.0000004391,0.|Br,0.,2.02,0.|Br,1.7 493716959,-1.0100006586,0.|Br,-1.7493716959,-1.0100006586,0.||Version= EM64W-G09RevD.01|State=1-A'|HF=-64.4290374|RMSD=3.830e-009|RMSF=1.418e -002|ZeroPoint=0.0049091|Thermal=0.0101832|Dipole=0.,0.,0.|DipoleDeriv =1.8198276,0.,0.,0.,1.8198738,0.,0.,0.,0.2305832,-0.1972427,0.000025,0 .,0.0000251,-1.0159654,0.,0.,0.,-0.0768658,-0.8113103,0.354515,0.,0.35 45104,-0.4019171,0.,0.,0.,-0.0768622,-0.8112669,-0.3545401,0.,-0.35453 54,-0.4019605,0.,0.,0.,-0.0768622|Polar=67.3498313,0.,67.3479204,0.,0. ,14.0008524|PG=C03H [O(B1),SGH(Br3)]|NImag=0||0.15155985,0.,0.15155683 ,0.,0.,0.06583489,-0.02220288,0.00000415,0.,0.02691678,0.00000415,-0.0 7882724,0.,-0.00000364,0.10845389,0.,0.,-0.02194485,0.,0.,0.01228272,- 0.06467841,0.02451885,0.,-0.00235534,0.00899451,0.,0.08807277,0.024520 15,-0.03635829,0.,0.01258411,-0.01481494,0.,-0.03530479,0.04729790,0., 0.,-0.02194494,0.,0.,0.00483106,0.,0.,0.01228272,-0.06467122,-0.024523 01,0.,-0.00235622,-0.00899502,0.,-0.02104386,-0.00179429,0.,0.08806646 ,-0.02452429,-0.03636548,0.,-0.01258462,-0.01481406,0.,0.00179531,0.00 387358,0.,0.03530843,0.04730421,0.,0.,-0.02194494,0.,0.,0.00483106,0., 0.,0.00483106,0.,0.,0.01228272||0.,0.,0.,0.00000145,0.02836256,0.,0.02 456197,-0.01418253,0.,-0.02456342,-0.01418002,0.|||@ IF YOU GIVE A BOY AND A PIG EVERYTHING THEY WANT, YOU'LL GET A BAD BOY AND A GOOD PIG. Job cpu time: 0 days 0 hours 1 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 09 09:51:37 2018.