Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5760. 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 04-May-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ns3516\Desktop\3rdyearlab\BBR3\New\bbr3_freq.chk Default route: MaxDisk=10GB ------------------------------------------------------ # freq b3lyp/gen 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=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------------- BBR3 frequency and mos ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0.00004 0. Br -0.25443 1.91719 0. Br 1.78749 -0.7383 0. Br -1.53307 -1.1789 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 -0.254427 1.917190 0.000000 3 35 0 1.787494 -0.738296 0.000000 4 35 0 -1.533067 -1.178900 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.933958 0.000000 3 Br 1.933980 3.349784 0.000000 4 Br 1.933959 3.349730 3.349666 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 -0.254427 1.917190 0.000000 3 35 0 1.787494 -0.738296 0.000000 4 35 0 -1.533067 -1.178900 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1414799 1.1413868 0.5707167 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 51.9529090856 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) = -64.4364523693 A.U. after 12 cycles NFock= 12 Conv=0.15D-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 5.67D+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 6.64D-01. 12 vectors produced by pass 2 Test12= 2.17D-15 6.67D-09 XBig12= 4.47D-02 1.14D-01. 12 vectors produced by pass 3 Test12= 2.17D-15 6.67D-09 XBig12= 7.85D-05 3.37D-03. 12 vectors produced by pass 4 Test12= 2.17D-15 6.67D-09 XBig12= 1.44D-07 1.16D-04. 8 vectors produced by pass 5 Test12= 2.17D-15 6.67D-09 XBig12= 2.82D-10 5.74D-06. 3 vectors produced by pass 6 Test12= 2.17D-15 6.67D-09 XBig12= 1.43D-13 8.68D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 71 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 0.07169 0.07170 0.39368 Alpha virt. eigenvalues -- 0.40501 0.40502 0.44410 0.45356 0.45356 Alpha virt. eigenvalues -- 0.46290 0.50985 0.50985 0.51791 0.52341 Alpha virt. eigenvalues -- 0.52342 0.58323 1.16386 1.16386 1.33980 Alpha virt. eigenvalues -- 1.35894 1.35896 18.82985 19.13249 19.13254 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.922196 0.360648 0.360655 0.360646 2 Br 0.360648 6.790163 -0.076095 -0.076103 3 Br 0.360655 -0.076095 6.790183 -0.076115 4 Br 0.360646 -0.076103 -0.076115 6.790185 Mulliken charges: 1 1 B -0.004145 2 Br 0.001386 3 Br 0.001372 4 Br 0.001386 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.004145 2 Br 0.001386 3 Br 0.001372 4 Br 0.001386 APT charges: 1 1 B 1.291230 2 Br -0.430389 3 Br -0.430401 4 Br -0.430440 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B 1.291230 2 Br -0.430389 3 Br -0.430401 4 Br -0.430440 Electronic spatial extent (au): = 394.7569 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.6442 YY= -51.6438 ZZ= -50.4075 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4124 YY= -0.4120 ZZ= 0.8244 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5755 YYY= 3.7718 ZZZ= 0.0000 XYY= -1.5761 XXY= -3.7716 XXZ= 0.0000 XZZ= -0.0001 YZZ= -0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -549.2336 YYYY= -549.2573 ZZZZ= -69.5395 XXXY= 0.0063 XXXZ= 0.0000 YYYX= 0.0069 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -183.0810 XXZZ= -107.0229 YYZZ= -107.0277 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0024 N-N= 5.195290908557D+01 E-N=-2.382190615834D+02 KE= 3.755900540431D+01 Symmetry A' KE= 3.368796708964D+01 Symmetry A" KE= 3.871038314670D+00 Exact polarizability: 62.765 -0.001 62.767 0.000 0.000 14.645 Approx polarizability: 92.064 -0.002 92.070 0.000 0.000 17.348 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0001 0.0001 0.0002 1.9432 2.8505 3.6597 Low frequencies --- 155.9251 156.0078 267.7057 Diagonal vibrational polarizability: 14.8754702 14.8734974 0.6891392 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 -- 155.9251 156.0078 267.7057 Red. masses -- 68.4285 68.4483 78.9183 Frc consts -- 0.9802 0.9815 3.3323 IR Inten -- 0.0858 0.0838 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 -0.24 -0.31 0.00 -0.31 0.24 0.00 0.00 0.00 0.00 2 35 0.43 -0.31 0.00 0.34 0.41 0.00 -0.08 0.57 0.00 3 35 0.08 0.54 0.00 -0.51 0.06 0.00 0.53 -0.22 0.00 4 35 -0.48 -0.18 0.00 0.21 -0.50 0.00 -0.46 -0.35 0.00 4 5 6 A" A' A' Frequencies -- 377.5905 762.6457 762.9079 Red. masses -- 11.4470 11.7073 11.7067 Frc consts -- 0.9616 4.0119 4.0145 IR Inten -- 3.6510 319.5737 319.5533 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 1.00 0.80 0.59 0.00 -0.59 0.80 0.00 2 35 0.00 0.00 -0.05 0.00 -0.04 0.00 0.01 -0.07 0.00 3 35 0.00 0.00 -0.05 -0.04 0.01 0.00 0.06 -0.03 0.00 4 35 0.00 0.00 -0.05 -0.07 -0.05 0.00 0.01 -0.01 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 -- 1581.053911581.182793162.23669 X -0.35864 0.93348 0.00000 Y 0.93348 0.35864 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): 1.14148 1.14139 0.57072 Zero-point vibrational energy 14850.3 (Joules/Mol) 3.54932 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 224.34 224.46 385.17 543.27 1097.28 (Kelvin) 1097.65 Zero-point correction= 0.005656 (Hartree/Particle) Thermal correction to Energy= 0.010728 Thermal correction to Enthalpy= 0.011673 Thermal correction to Gibbs Free Energy= -0.026911 Sum of electronic and zero-point Energies= -64.430796 Sum of electronic and thermal Energies= -64.425724 Sum of electronic and thermal Enthalpies= -64.424780 Sum of electronic and thermal Free Energies= -64.463363 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.732 14.432 81.206 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.423 Rotational 0.889 2.981 30.448 Vibrational 4.955 8.470 8.336 Vibration 1 0.620 1.896 2.599 Vibration 2 0.620 1.896 2.598 Vibration 3 0.673 1.732 1.611 Vibration 4 0.748 1.518 1.049 Q Log10(Q) Ln(Q) Total Bot 0.238902D+13 12.378220 28.501905 Total V=0 0.954737D+15 14.979884 34.492457 Vib (Bot) 0.154846D-01 -1.810101 -4.167912 Vib (Bot) 1 0.129816D+01 0.113328 0.260948 Vib (Bot) 2 0.129744D+01 0.113088 0.260394 Vib (Bot) 3 0.722759D+00 -0.141006 -0.324679 Vib (Bot) 4 0.479646D+00 -0.319080 -0.734708 Vib (V=0) 0.618817D+01 0.791562 1.822640 Vib (V=0) 1 0.189112D+01 0.276720 0.637170 Vib (V=0) 2 0.189045D+01 0.276565 0.636815 Vib (V=0) 3 0.137885D+01 0.139518 0.321251 Vib (V=0) 4 0.119286D+01 0.076591 0.176357 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.153290D+09 8.185513 18.847841 Rotational 0.100649D+07 6.002808 13.821976 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000015619 -0.000013376 0.000000000 2 35 -0.000004341 -0.000010454 0.000000000 3 35 -0.000010623 0.000025761 0.000000000 4 35 -0.000000654 -0.000001932 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025761 RMS 0.000010534 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 0.22585 Y1 -0.00008 0.22589 Z1 0.00000 0.00000 0.05676 X2 -0.02141 0.01465 0.00000 0.02905 Y2 0.01460 -0.12918 0.00000 -0.01905 0.16977 Z2 0.00000 0.00000 -0.01894 0.00000 0.00000 X3 -0.11483 0.03940 0.00000 -0.00767 0.01392 Y3 0.03943 -0.03574 0.00000 0.01902 -0.01643 Z3 0.00000 0.00000 -0.01890 0.00000 0.00000 X4 -0.08961 -0.05397 0.00000 0.00003 -0.00947 Y4 -0.05395 -0.06097 0.00000 -0.01462 -0.02416 Z4 0.00000 0.00000 -0.01892 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.00634 X3 0.00000 0.15103 Y3 0.00000 -0.05144 0.04776 Z3 0.00629 0.00000 0.00000 0.00631 X4 0.00000 -0.02853 -0.00701 0.00000 0.11811 Y4 0.00000 -0.00188 0.00441 0.00000 0.07045 Z4 0.00630 0.00000 0.00000 0.00630 0.00000 Y4 Z4 Y4 0.08073 Z4 0.00000 0.00632 ITU= 0 Eigenvalues --- 0.06335 0.06344 0.07532 0.21403 0.35213 Eigenvalues --- 0.35229 Angle between quadratic step and forces= 45.42 degrees. ClnCor: largest displacement from symmetrization is 6.43D-14 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.86D-32 for atom 3. TrRot= -0.000001 0.000005 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 0.00003 0.00003 0.00003 Y1 0.00008 -0.00001 0.00000 -0.00012 -0.00012 -0.00004 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -0.48080 0.00000 0.00000 0.00007 0.00007 -0.48073 Y2 3.62296 -0.00001 0.00000 -0.00013 -0.00012 3.62284 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 3.37787 -0.00001 0.00000 0.00002 0.00002 3.37789 Y3 -1.39518 0.00003 0.00000 0.00017 0.00018 -1.39500 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -2.89708 0.00000 0.00000 -0.00011 -0.00011 -2.89719 Y4 -2.22780 0.00000 0.00000 0.00006 0.00006 -2.22774 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000180 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-3.709830D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-123|Freq|RB3LYP|Gen|B1Br3|NS3516|04-May-201 8|0||# freq b3lyp/gen geom=connectivity pseudo=read gfinput||BBR3 freq uency and mos||0,1|B,0.,0.00004115,0.|Br,-0.2544272,1.91719011,0.|Br,1 .78749436,-0.73829621,0.|Br,-1.53306716,-1.17889977,0.||Version=EM64W- G09RevD.01|State=1-A'|HF=-64.4364524|RMSD=1.453e-009|RMSF=1.053e-005|Z eroPoint=0.0056562|Thermal=0.0107284|Dipole=-0.0000145,0.0000666,0.|Di poleDeriv=1.8375714,0.0001044,0.,-0.0000185,1.8376265,0.,0.,0.,0.19849 18,-0.2010953,0.1110095,0.,0.1111429,-1.023919,0.,0.,0.,-0.0661514,-0. 9145045,0.3006715,0.,0.300642,-0.3105284,0.,0.,0.,-0.0661709,-0.721971 6,-0.4117854,0.,-0.4117664,-0.5031792,0.,0.,0.,-0.0661694|Polar=62.764 8433,-0.0011015,62.7674656,0.,0.,14.6451326|PG=CS [SG(B1Br3)]|NImag=0| |0.22584749,-0.00008077,0.22589286,0.,0.,0.05676149,-0.02141445,0.0146 5231,0.,0.02905110,0.01460467,-0.12917937,0.,-0.01905115,0.16977234,0. ,0.,-0.01893640,0.,0.,0.00634322,-0.11482666,0.03940169,0.,-0.00766742 ,0.01391921,0.,0.15102756,0.03942686,-0.03573938,0.,0.01901941,-0.0164 3187,0.,-0.05143739,0.04776303,0.,0.,-0.01890324,0.,0.,0.00629000,0.,0 .,0.00631157,-0.08960637,-0.05397323,0.,0.00003077,-0.00947273,0.,-0.0 2853347,-0.00700888,0.,0.11810908,-0.05395076,-0.06097411,0.,-0.014620 57,-0.02416110,0.,-0.00188351,0.00440821,0.,0.07045483,0.08072700,0.,0 .,-0.01892185,0.,0.,0.00630318,0.,0.,0.00630167,0.,0.,0.00631700||-0.0 0001562,0.00001338,0.,0.00000434,0.00001045,0.,0.00001062,-0.00002576, 0.,0.00000065,0.00000193,0.|||@ CHILDREN YOU ARE VERY LITTLE, AND YOUR BONES ARE VERY BRITTLE; IF YOU WOULD GROW GREAT AND STATELY YOU MUST TRY TO WALK SEDATELY. YOU MUST STILL BE BRIGHT AND QUIET, AND CONTENT WITH SIMPLE DIET; AND REMAIN, THROUGH ALL BEWILD'RING INNOCENT AND HONEST CHILDREN. -- A CHILD'S GARDEN OF VERSE, ROBERT LOUIS STEVENSON Job cpu time: 0 days 0 hours 1 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri May 04 16:12:37 2018.