Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3792. 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 16-Oct-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ej410\Desktop\3rd year computational lab\3rdyearlab\da y 3\EKJ_GaBr3_freq.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-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; --------------- GaBr3 frequency --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Ga 0. 0. 0. Br 0. 2.39 0. Br 2.0698 -1.195 0. Br -2.0698 -1.195 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 31 0 0.000000 0.000000 0.000000 2 35 0 0.000000 2.390000 0.000000 3 35 0 2.069801 -1.195000 0.000000 4 35 0 -2.069801 -1.195000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Ga 0.000000 2 Br 2.390000 0.000000 3 Br 2.390000 4.139601 0.000000 4 Br 2.390000 4.139601 4.139602 0.000000 Stoichiometry Br3Ga Framework group D3H[O(Ga),3C2(Br)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 31 0 0.000000 0.000000 0.000000 2 35 0 0.000000 2.390000 0.000000 3 35 0 2.069801 -1.195000 0.000000 4 35 0 -2.069801 -1.195000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7473986 0.7473986 0.3736993 Standard basis: 6-31G(d,p) (6D, 7F) There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 34 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 54 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 34 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 332 primitive gaussians, 120 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1190.4854412552 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 7.08D-04 NBF= 54 12 34 20 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 54 12 34 20 ExpMin= 6.13D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (E') (E') (A1') (A1') (E') (E') (A1') (A1') (E') (E') (E') (E') (A2") (A2') (E") (E") (A1') (E') (E') (A2") (E') (E') (A1') (A1') (E') (E') (E') (E') (A2") (A2') (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (E') (E') (E") (E") (A2") (A2') (A1') (E") (E") (E') (E') (A1") (A1') (E') (E') (E') (E') (E") (E") (A1') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A1') (A2") (E') (E') (A1') (E') (E') (E") (E") (A1') (E') (E') (A2") (E') (E') (A2') (A1') (E") (E") (E') (E') (A1") (A2") (A1') (E") (E") (E') (E') (A1') (A2') (E') (E') (A1') (A2") (E") (E") (E') (E') (E') (E') (A1') (A1') (E') (E') (A1') (A1') (E') (E') (A1') (A1') (E') (E') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=33390430. 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. DSYEVD-2 returned Info= 1594 IAlg= 4 N= 54 NDim= 120 NE2= 2178230 trying DSYEV. SCF Done: E(RB3LYP) = -9638.23425471 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0059 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 68 NBE= 68 NFC= 0 NFV= 0 NROrb= 120 NOA= 68 NOB= 68 NVA= 52 NVB= 52 **** Warning!!: The largest alpha MO coefficient is 0.16232424D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=33329538. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 3.93D-14 1.11D-08 XBig12= 1.38D+02 7.28D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 3.93D-14 1.11D-08 XBig12= 1.67D+01 9.79D-01. 9 vectors produced by pass 2 Test12= 3.93D-14 1.11D-08 XBig12= 1.69D+00 4.26D-01. 9 vectors produced by pass 3 Test12= 3.93D-14 1.11D-08 XBig12= 7.96D-02 8.21D-02. 9 vectors produced by pass 4 Test12= 3.93D-14 1.11D-08 XBig12= 1.10D-03 9.75D-03. 8 vectors produced by pass 5 Test12= 3.93D-14 1.11D-08 XBig12= 4.31D-06 7.63D-04. 7 vectors produced by pass 6 Test12= 3.93D-14 1.11D-08 XBig12= 9.83D-09 3.03D-05. 3 vectors produced by pass 7 Test12= 3.93D-14 1.11D-08 XBig12= 1.62D-11 1.39D-06. 3 vectors produced by pass 8 Test12= 3.93D-14 1.11D-08 XBig12= 7.01D-14 9.36D-08. InvSVY: IOpt=1 It= 1 EMax= 2.10D-16 Solved reduced A of dimension 66 with 9 vectors. Isotropic polarizability for W= 0.000000 83.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (A1') (E') (E') (A1') (A1') (E') (E') (A2") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (E') (E') (A1') (A1') (E') (E') (A2") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E') (E') (E") (E") (A2") (E') (E') (A2') (A1") (E") (E") (A1') (E') (E') (A1') (E") (E") (E') (E') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A1') (A2") (E') (E') (A1') (E') (E') (A2") (E") (E") (A1') (E') (E') (E') (E') (A1') (A2') (E") (E") (E') (E') (A1") (A2") (A1') (E") (E") (A1') (E') (E') (A2') (A1') (E') (E') (A2") (E") (E") (E') (E') (E') (E') (A1') (A1') (E') (E') (A1') (A1') (E') (E') (A1') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -482.93135-482.93135-482.93134-372.64407 -61.89320 Alpha occ. eigenvalues -- -61.89320 -61.89308 -56.41161 -56.41154 -56.41154 Alpha occ. eigenvalues -- -56.40911 -56.40896 -56.40896 -56.40883 -56.40883 Alpha occ. eigenvalues -- -56.40872 -45.48863 -40.81094 -40.81015 -40.81015 Alpha occ. eigenvalues -- -8.60220 -8.60220 -8.60216 -6.55307 -6.55307 Alpha occ. eigenvalues -- -6.55307 -6.54443 -6.54442 -6.54442 -6.54336 Alpha occ. eigenvalues -- -6.54336 -6.54335 -5.49414 -3.88051 -3.87520 Alpha occ. eigenvalues -- -3.87520 -2.66909 -2.66909 -2.66909 -2.66689 Alpha occ. eigenvalues -- -2.66689 -2.66688 -2.66605 -2.66605 -2.66604 Alpha occ. eigenvalues -- -2.65915 -2.65915 -2.65915 -2.65913 -2.65913 Alpha occ. eigenvalues -- -2.65913 -0.93258 -0.92908 -0.92908 -0.92885 Alpha occ. eigenvalues -- -0.92885 -0.77971 -0.76682 -0.76682 -0.46753 Alpha occ. eigenvalues -- -0.37012 -0.37012 -0.33226 -0.31446 -0.31446 Alpha occ. eigenvalues -- -0.31265 -0.31265 -0.30324 Alpha virt. eigenvalues -- -0.12477 -0.08022 0.02921 0.02921 0.04977 Alpha virt. eigenvalues -- 0.14803 0.14803 0.19235 0.19487 0.19487 Alpha virt. eigenvalues -- 0.22926 0.25632 0.25632 0.36862 0.36862 Alpha virt. eigenvalues -- 0.39384 0.43015 0.44803 0.44803 0.45182 Alpha virt. eigenvalues -- 0.45182 0.45617 0.47044 0.47782 0.48714 Alpha virt. eigenvalues -- 0.48714 0.50629 0.50691 0.50691 0.55281 Alpha virt. eigenvalues -- 0.58255 0.58624 0.58624 0.61149 0.64984 Alpha virt. eigenvalues -- 0.64984 0.81424 0.81424 0.84318 0.84318 Alpha virt. eigenvalues -- 0.91988 1.65007 1.66175 1.66175 4.15146 Alpha virt. eigenvalues -- 8.69229 8.70466 8.70466 19.57397 75.00819 Alpha virt. eigenvalues -- 75.09297 75.09297 Condensed to atoms (all electrons): 1 2 3 4 1 Ga 29.421966 0.389939 0.389939 0.389939 2 Br 0.389939 34.766215 -0.010041 -0.010041 3 Br 0.389939 -0.010041 34.766215 -0.010041 4 Br 0.389939 -0.010041 -0.010041 34.766215 Mulliken charges: 1 1 Ga 0.408216 2 Br -0.136072 3 Br -0.136072 4 Br -0.136072 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ga 0.408216 2 Br -0.136072 3 Br -0.136072 4 Br -0.136072 APT charges: 1 1 Ga 1.367707 2 Br -0.455902 3 Br -0.455902 4 Br -0.455902 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Ga 1.367707 2 Br -0.455902 3 Br -0.455902 4 Br -0.455902 Electronic spatial extent (au): = 2300.9428 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= -72.4330 YY= -72.4330 ZZ= -69.1609 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0907 YY= -1.0907 ZZ= 2.1814 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 5.6061 ZZZ= 0.0000 XYY= 0.0000 XXY= -5.6061 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -975.1464 YYYY= -975.1464 ZZZZ= -80.7755 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -325.0488 XXZZ= -184.9444 YYZZ= -184.9444 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.190485441255D+03 E-N=-2.537383164783D+04 KE= 9.582109893543D+03 Symmetry A1 KE= 5.431080960769D+03 Symmetry A2 KE= 4.457025789034D+02 Symmetry B1 KE= 2.754630261738D+03 Symmetry B2 KE= 9.506960921330D+02 Exact polarizability: 99.808 0.000 99.810 0.000 0.000 51.031 Approx polarizability: 169.049 0.000 169.049 0.000 0.000 83.330 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 --- 0.0153 0.0216 0.0236 46.8957 46.9079 46.9079 Low frequencies --- 94.3453 94.3456 141.7064 Diagonal vibrational polarizability: 25.2406753 25.2400867 6.5753902 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' A2" Frequencies -- 94.3453 94.3456 141.7064 Red. masses -- 77.7024 77.7024 70.9513 Frc consts -- 0.4075 0.4075 0.8394 IR Inten -- 1.1419 1.1419 4.9065 Atom AN X Y Z X Y Z X Y Z 1 31 -0.35 0.00 0.00 0.00 0.35 0.00 0.00 0.00 0.89 2 35 0.63 0.00 0.00 0.00 0.43 0.00 0.00 0.00 -0.26 3 35 -0.17 0.46 0.00 -0.46 -0.37 0.00 0.00 0.00 -0.26 4 35 -0.16 -0.46 0.00 0.46 -0.36 0.00 0.00 0.00 -0.26 4 5 6 A1' E' E' Frequencies -- 172.4613 275.0558 275.0569 Red. masses -- 78.9183 71.9638 71.9638 Frc consts -- 1.3830 3.2078 3.2078 IR Inten -- 0.0000 61.2516 61.2539 Atom AN X Y Z X Y Z X Y Z 1 31 0.00 0.00 0.00 0.00 0.83 0.00 0.83 0.00 0.00 2 35 0.00 0.58 0.00 0.00 -0.45 0.00 -0.04 0.00 0.00 3 35 0.50 -0.29 0.00 0.18 -0.14 0.00 -0.35 0.18 0.00 4 35 -0.50 -0.29 0.00 -0.18 -0.14 0.00 -0.35 -0.18 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 31 and mass 68.92558 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: 305.68059 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2414.697132414.697134829.39427 X 0.75926 0.65079 0.00000 Y -0.65079 0.75926 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03587 0.03587 0.01793 Rotational constants (GHZ): 0.74740 0.74740 0.37370 Zero-point vibrational energy 6298.2 (Joules/Mol) 1.50530 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 135.74 135.74 203.88 248.13 395.74 (Kelvin) 395.75 Zero-point correction= 0.002399 (Hartree/Particle) Thermal correction to Energy= 0.008890 Thermal correction to Enthalpy= 0.009834 Thermal correction to Gibbs Free Energy= -0.031337 Sum of electronic and zero-point Energies= -9638.231856 Sum of electronic and thermal Energies= -9638.225365 Sum of electronic and thermal Enthalpies= -9638.224421 Sum of electronic and thermal Free Energies= -9638.265592 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.579 17.095 86.652 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.049 Rotational 0.889 2.981 28.150 Vibrational 3.801 11.133 15.453 Vibration 1 0.603 1.953 3.568 Vibration 2 0.603 1.953 3.568 Vibration 3 0.615 1.912 2.781 Vibration 4 0.626 1.876 2.408 Vibration 5 0.677 1.719 1.564 Vibration 6 0.677 1.719 1.564 Q Log10(Q) Ln(Q) Total Bot 0.259367D+15 14.413915 33.189266 Total V=0 0.329082D+16 15.517305 35.729914 Vib (Bot) 0.389990D+01 0.591054 1.360951 Vib (Bot) 1 0.217759D+01 0.337977 0.778221 Vib (Bot) 2 0.217759D+01 0.337976 0.778219 Vib (Bot) 3 0.143424D+01 0.156623 0.360638 Vib (Bot) 4 0.116758D+01 0.067288 0.154937 Vib (Bot) 5 0.700802D+00 -0.154404 -0.355529 Vib (Bot) 6 0.700799D+00 -0.154406 -0.355534 Vib (V=0) 0.494816D+02 1.694444 3.901600 Vib (V=0) 1 0.273426D+01 0.436840 1.005861 Vib (V=0) 2 0.273426D+01 0.436839 1.005859 Vib (V=0) 3 0.201890D+01 0.305115 0.702553 Vib (V=0) 4 0.177014D+01 0.248007 0.571058 Vib (V=0) 5 0.136089D+01 0.133822 0.308136 Vib (V=0) 6 0.136088D+01 0.133821 0.308134 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.210067D+09 8.322357 19.162935 Rotational 0.316595D+06 5.500504 12.665379 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 31 0.000000000 0.000000000 0.000000000 2 35 -0.000000001 -0.029737725 0.000000000 3 35 -0.025753625 0.014868864 0.000000000 4 35 0.025753626 0.014868862 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.029737725 RMS 0.014868863 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 0.13405 Y1 0.00000 0.13405 Z1 0.00000 0.00000 0.04057 X2 -0.01190 0.00000 0.00000 0.01335 Y2 0.00000 -0.07747 0.00000 0.00000 0.08448 Z2 0.00000 0.00000 -0.01352 0.00000 0.00000 X3 -0.06108 0.02839 0.00000 -0.00073 0.00048 Y3 0.02839 -0.02829 0.00000 0.00433 -0.00351 Z3 0.00000 0.00000 -0.01352 0.00000 0.00000 X4 -0.06108 -0.02839 0.00000 -0.00073 -0.00048 Y4 -0.02839 -0.02829 0.00000 -0.00433 -0.00351 Z4 0.00000 0.00000 -0.01352 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.00889 X3 0.00000 0.06670 Y3 0.00000 -0.03080 0.03113 Z3 0.00232 0.00000 0.00000 0.00889 X4 0.00000 -0.00490 -0.00193 0.00000 0.06670 Y4 0.00000 0.00193 0.00066 0.00000 0.03080 Z4 0.00232 0.00000 0.00000 0.00232 0.00000 Y4 Z4 Y4 0.03113 Z4 0.00000 0.00889 ITU= 0 Eigenvalues --- 0.02618 0.02618 0.05405 0.08883 0.20680 Eigenvalues --- 0.20680 Quadratic step=5.799D-01 exceeds max=3.000D-01 adjusted using Lamda=-8.253D-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 2.72D-07 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.33D-15 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 4.51645 -0.02974 0.00000 -0.17354 -0.17354 4.34291 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 3.91136 -0.02575 0.00000 -0.15029 -0.15029 3.76107 Y3 -2.25822 0.01487 0.00000 0.08677 0.08677 -2.17145 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -3.91136 0.02575 0.00000 0.15029 0.15029 -3.76107 Y4 -2.25822 0.01487 0.00000 0.08677 0.08677 -2.17145 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.029738 0.000450 NO RMS Force 0.014869 0.000300 NO Maximum Displacement 0.173539 0.001800 NO RMS Displacement 0.086770 0.001200 NO Predicted change in Energy=-1.146926D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-290|Freq|RB3LYP|6-31G(d,p)|Br3Ga1|EJ410|16- Oct-2014|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine||GaBr3 frequency||0,1|Ga,0.,0.0000001441,0.|Br,0.0000000896,2. 39,0.|Br,2.0698005454,-1.1949998614,0.|Br,-2.069800635,-1.1949997062,0 .||Version=EM64W-G09RevD.01|State=1-A1'|HF=-9638.2342547|RMSD=5.182e-0 09|RMSF=1.487e-002|ZeroPoint=0.0023988|Thermal=0.00889|Dipole=0.,0.,0. |DipoleDeriv=1.7924092,0.,0.,0.,1.7923736,0.,0.,0.,0.5183388,-0.280374 9,0.,0.,0.,-0.9145509,0.,0.,0.,-0.1727804,-0.7560119,0.2745998,0.,0.27 46164,-0.4389152,0.,0.,0.,-0.1727798,-0.756012,-0.2745998,0.,-0.274616 3,-0.4389151,0.,0.,0.,-0.1727798|Polar=99.8080963,0.,99.8098768,0.,0., 51.0310459|PG=D03H [O(Ga1),3C2(Br1)]|NImag=0||0.13404971,0.,0.13404829 ,0.,0.,0.04056788,-0.01189697,0.,0.,0.01334872,0.,-0.07746899,0.,0.,0. 08448371,0.,0.,-0.01352261,0.,0.,0.00888850,-0.06107618,0.02839335,0., -0.00072593,0.00048355,0.,0.06669998,0.02839388,-0.02828981,0.,0.00433 394,-0.00350731,0.,-0.03080236,0.03113247,0.,0.,-0.01352262,0.,0.,0.00 231705,0.,0.,0.00888851,-0.06107617,-0.02839334,0.,-0.00072593,-0.0004 8355,0.,-0.00489800,-0.00192520,0.,0.06669997,-0.02839388,-0.02828980, 0.,-0.00433394,-0.00350731,0.,0.00192520,0.00066476,0.,0.03080236,0.03 113247,0.,0.,-0.01352262,0.,0.,0.00231705,0.,0.,0.00231705,0.,0.,0.008 88851||0.,0.,0.,0.,0.02973773,0.,0.02575362,-0.01486886,0.,-0.02575363 ,-0.01486886,0.|||@ WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON. Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 16 10:34:15 2014.