Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/100679/Gau-22615.inp" -scrdir="/home/scan-user-1/run/100679/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 22616. 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. 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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: ES64L-G09RevD.01 24-Apr-2013 14-Oct-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8097906.cx1b/rwf ----------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity ----------------------------------------- 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=-5,140=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 6-31G frequency --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Ga 0. 0. 0. Br 0. 2.26286 0. Br 1.9597 -1.13143 0. Br -1.9597 -1.13143 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 2.262862 0.000000 3 35 0 1.959696 -1.131431 0.000000 4 35 0 -1.959696 -1.131431 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Ga 0.000000 2 Br 2.262862 0.000000 3 Br 2.262862 3.919392 0.000000 4 Br 2.262862 3.919392 3.919392 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 2.262862 0.000000 3 35 0 1.959696 -1.131431 0.000000 4 35 0 -1.959696 -1.131431 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8337424 0.8337424 0.4168712 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 1257.3723156914 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= 6.96D-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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 (A1') (E') (E') (A1') (A1') (E') (E') (E') (E') (A1') (E') (E') (A2") (A2') (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (E') (E') (A1') (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') (A2") (E') (E') (E') (E') (A2') (A1') (E") (E") (E') (E') (A1") (A2") (A1') (E") (E") (E') (E') (A1') (A2') (A1') (E') (E') (A2") (E") (E") (E') (E') (E') (E') (A1') (A1') (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') 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. SCF Done: E(RB3LYP) = -9638.24603597 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0058 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 0.16256889D+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=33329202. 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= 1.03D+02 5.26D+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= 1.13D+01 9.71D-01. 9 vectors produced by pass 2 Test12= 3.93D-14 1.11D-08 XBig12= 9.80D-01 3.46D-01. 9 vectors produced by pass 3 Test12= 3.93D-14 1.11D-08 XBig12= 4.90D-02 6.20D-02. 9 vectors produced by pass 4 Test12= 3.93D-14 1.11D-08 XBig12= 5.70D-04 6.03D-03. 8 vectors produced by pass 5 Test12= 3.93D-14 1.11D-08 XBig12= 2.34D-06 5.46D-04. 6 vectors produced by pass 6 Test12= 3.93D-14 1.11D-08 XBig12= 5.56D-09 2.53D-05. 3 vectors produced by pass 7 Test12= 3.93D-14 1.11D-08 XBig12= 7.44D-12 7.18D-07. 3 vectors produced by pass 8 Test12= 3.93D-14 1.11D-08 XBig12= 2.20D-14 5.38D-08. InvSVY: IOpt=1 It= 1 EMax= 1.06D-15 Solved reduced A of dimension 65 with 9 vectors. Isotropic polarizability for W= 0.000000 76.29 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 (A1') (E') (E') (A1') (A1') (E') (E') (E') (E') (A1') (A2") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E') (E') (E') (E') (A1') (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") (A1') (E') (E') (E') (E') (A2") (E") (E") (A1') (E') (E') (E') (E') (A1') (A2') (E") (E") (E') (E') (A1") (A1') (A2") (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') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -482.92995-482.92994-482.92994-372.63433 -61.89231 Alpha occ. eigenvalues -- -61.89224 -61.89224 -56.41010 -56.41010 -56.41002 Alpha occ. eigenvalues -- -56.40795 -56.40778 -56.40778 -56.40759 -56.40759 Alpha occ. eigenvalues -- -56.40750 -45.47853 -40.80046 -40.79964 -40.79964 Alpha occ. eigenvalues -- -8.60170 -8.60169 -8.60169 -6.55203 -6.55203 Alpha occ. eigenvalues -- -6.55202 -6.54418 -6.54417 -6.54417 -6.54289 Alpha occ. eigenvalues -- -6.54289 -6.54288 -5.48572 -3.87140 -3.86664 Alpha occ. eigenvalues -- -3.86664 -2.66830 -2.66829 -2.66829 -2.66623 Alpha occ. eigenvalues -- -2.66623 -2.66622 -2.66521 -2.66521 -2.66521 Alpha occ. eigenvalues -- -2.65896 -2.65896 -2.65896 -2.65892 -2.65892 Alpha occ. eigenvalues -- -2.65892 -0.92619 -0.92434 -0.92434 -0.92095 Alpha occ. eigenvalues -- -0.92095 -0.78978 -0.77032 -0.77032 -0.47336 Alpha occ. eigenvalues -- -0.37828 -0.37828 -0.34101 -0.31629 -0.31629 Alpha occ. eigenvalues -- -0.31467 -0.31467 -0.30258 Alpha virt. eigenvalues -- -0.08460 -0.06623 0.04820 0.05311 0.05311 Alpha virt. eigenvalues -- 0.14481 0.14481 0.18683 0.19976 0.19976 Alpha virt. eigenvalues -- 0.22630 0.26587 0.26587 0.37588 0.37588 Alpha virt. eigenvalues -- 0.40354 0.42622 0.44220 0.44220 0.44816 Alpha virt. eigenvalues -- 0.44816 0.45474 0.48072 0.48399 0.49278 Alpha virt. eigenvalues -- 0.49278 0.51000 0.53125 0.53125 0.57609 Alpha virt. eigenvalues -- 0.60083 0.61335 0.61335 0.63098 0.67741 Alpha virt. eigenvalues -- 0.67741 0.85947 0.85947 0.88074 0.88074 Alpha virt. eigenvalues -- 0.95886 1.66182 1.67768 1.67768 4.20478 Alpha virt. eigenvalues -- 8.71841 8.72336 8.72336 19.92436 75.45098 Alpha virt. eigenvalues -- 75.45098 75.65630 Condensed to atoms (all electrons): 1 2 3 4 1 Ga 29.363422 0.429750 0.429750 0.429750 2 Br 0.429750 34.715625 -0.014799 -0.014799 3 Br 0.429750 -0.014799 34.715625 -0.014799 4 Br 0.429750 -0.014799 -0.014799 34.715625 Mulliken charges: 1 1 Ga 0.347328 2 Br -0.115776 3 Br -0.115776 4 Br -0.115776 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ga 0.347328 2 Br -0.115776 3 Br -0.115776 4 Br -0.115776 APT charges: 1 1 Ga 1.375032 2 Br -0.458324 3 Br -0.458339 4 Br -0.458339 Sum of APT charges = 0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 Ga 1.375032 2 Br -0.458324 3 Br -0.458339 4 Br -0.458339 Electronic spatial extent (au): = 2077.6601 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= -71.6030 YY= -71.6030 ZZ= -68.8408 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9207 YY= -0.9207 ZZ= 1.8414 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 5.3122 ZZZ= 0.0000 XYY= 0.0000 XXY= -5.3122 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -879.7188 YYYY= -879.7188 ZZZZ= -79.8920 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -293.2396 XXZZ= -167.4008 YYZZ= -167.4008 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.257372315691D+03 E-N=-2.550795789923D+04 KE= 9.582288889142D+03 Symmetry A1 KE= 5.431167734102D+03 Symmetry A2 KE= 4.457116445712D+02 Symmetry B1 KE= 2.754779082790D+03 Symmetry B2 KE= 9.506304276788D+02 Exact polarizability: 89.494 0.000 89.493 0.000 0.000 49.871 Approx polarizability: 145.290 0.000 145.290 0.000 0.000 82.573 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 --- -5.2266 -3.2556 -3.2556 0.0051 0.0106 0.0131 Low frequencies --- 86.7293 86.7295 119.8002 Diagonal vibrational polarizability: 20.2067282 20.2084543 8.1048101 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 -- 86.7293 86.7295 119.8002 Red. masses -- 77.3743 77.3743 70.9513 Frc consts -- 0.3429 0.3429 0.6000 IR Inten -- 2.1498 2.1495 4.3224 Atom AN X Y Z X Y Z X Y Z 1 31 0.01 -0.39 0.00 -0.39 -0.01 0.00 0.00 0.00 0.89 2 35 -0.01 -0.40 0.00 0.63 -0.01 0.00 0.00 0.00 -0.26 3 35 0.45 0.37 0.00 -0.14 0.46 0.00 0.00 0.00 -0.26 4 35 -0.45 0.38 0.00 -0.15 -0.44 0.00 0.00 0.00 -0.26 4 5 6 A1' E' E' Frequencies -- 236.0577 365.9313 365.9333 Red. masses -- 78.9183 72.2475 72.2475 Frc consts -- 2.5910 5.7000 5.7000 IR Inten -- 0.0000 62.2797 62.2843 Atom AN X Y Z X Y Z X Y Z 1 31 0.00 0.00 0.00 0.82 0.00 0.00 0.00 0.82 0.00 2 35 0.00 0.58 0.00 0.00 0.00 0.00 0.00 -0.47 0.00 3 35 0.50 -0.29 0.00 -0.36 0.20 0.00 0.20 -0.12 0.00 4 35 -0.50 -0.29 0.00 -0.35 -0.20 0.00 -0.20 -0.12 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 -- 2164.626922164.626924329.25385 X -0.53000 0.84800 0.00000 Y 0.84800 0.53000 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) 0.04001 0.04001 0.02001 Rotational constants (GHZ): 0.83374 0.83374 0.41687 Zero-point vibrational energy 7543.5 (Joules/Mol) 1.80295 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 124.78 124.78 172.37 339.63 526.49 (Kelvin) 526.50 Zero-point correction= 0.002873 (Hartree/Particle) Thermal correction to Energy= 0.009118 Thermal correction to Enthalpy= 0.010062 Thermal correction to Gibbs Free Energy= -0.030546 Sum of electronic and zero-point Energies= -9638.243163 Sum of electronic and thermal Energies= -9638.236918 Sum of electronic and thermal Enthalpies= -9638.235974 Sum of electronic and thermal Free Energies= -9638.276582 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.722 16.682 85.467 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.049 Rotational 0.889 2.981 27.824 Vibrational 3.944 10.720 14.595 Vibration 1 0.601 1.958 3.733 Vibration 2 0.601 1.958 3.733 Vibration 3 0.609 1.933 3.104 Vibration 4 0.655 1.786 1.832 Vibration 5 0.739 1.542 1.097 Vibration 6 0.739 1.542 1.097 Q Log10(Q) Ln(Q) Total Bot 0.112209D+15 14.050029 32.351387 Total V=0 0.235287D+16 15.371598 35.394414 Vib (Bot) 0.198787D+01 0.298387 0.687062 Vib (Bot) 1 0.237198D+01 0.375111 0.863724 Vib (Bot) 2 0.237197D+01 0.375110 0.863722 Vib (Bot) 3 0.170590D+01 0.231953 0.534092 Vib (Bot) 4 0.832130D+00 -0.079809 -0.183767 Vib (Bot) 5 0.498899D+00 -0.301987 -0.695351 Vib (Bot) 6 0.498896D+00 -0.301990 -0.695358 Vib (V=0) 0.416828D+02 1.619957 3.730088 Vib (V=0) 1 0.292410D+01 0.465993 1.072988 Vib (V=0) 2 0.292410D+01 0.465992 1.072986 Vib (V=0) 3 0.227766D+01 0.357490 0.823150 Vib (V=0) 4 0.147079D+01 0.167552 0.385802 Vib (V=0) 5 0.120633D+01 0.081466 0.187582 Vib (V=0) 6 0.120633D+01 0.081465 0.187580 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.210067D+09 8.322357 19.162935 Rotational 0.268711D+06 5.429285 12.501390 ***** 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 0.000000000 0.000135227 0.000000000 3 35 0.000117110 -0.000067614 0.000000000 4 35 -0.000117110 -0.000067614 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135227 RMS 0.000067614 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 0.22515 Y1 0.00000 0.22515 Z1 0.00000 0.00000 0.02899 X2 -0.00653 0.00000 0.00000 0.00916 Y2 0.00000 -0.14357 0.00000 0.00000 0.15601 Z2 0.00000 0.00000 -0.00967 0.00000 0.00000 X3 -0.10931 0.05934 0.00000 -0.00131 0.00241 Y3 0.05934 -0.04079 0.00000 0.00609 -0.00622 Z3 0.00000 0.00000 -0.00966 0.00000 0.00000 X4 -0.10931 -0.05934 0.00000 -0.00131 -0.00241 Y4 -0.05934 -0.04079 0.00000 -0.00609 -0.00622 Z4 0.00000 0.00000 -0.00966 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.00320 X3 0.00000 0.11930 Y3 0.00000 -0.06359 0.04587 Z3 0.00323 0.00000 0.00000 0.00320 X4 0.00000 -0.00868 -0.00184 0.00000 0.11930 Y4 0.00000 0.00184 0.00114 0.00000 0.06359 Z4 0.00323 0.00000 0.00000 0.00323 0.00000 Y4 Z4 Y4 0.04587 Z4 0.00000 0.00320 ITU= 0 Eigenvalues --- 0.02203 0.02203 0.03863 0.16642 0.36750 Eigenvalues --- 0.36751 Angle between quadratic step and forces= 0.00 degrees. ClnCor: largest displacement from symmetrization is 1.86D-08 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 6.28D-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 4.27619 0.00014 0.00000 0.00081 0.00081 4.27700 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 3.70329 0.00012 0.00000 0.00070 0.00070 3.70399 Y3 -2.13809 -0.00007 0.00000 -0.00041 -0.00041 -2.13850 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -3.70329 -0.00012 0.00000 -0.00070 -0.00070 -3.70399 Y4 -2.13809 -0.00007 0.00000 -0.00041 -0.00041 -2.13850 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.000813 0.001800 YES RMS Displacement 0.000406 0.001200 YES Predicted change in Energy=-1.648213D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-6-1-11\Freq\RB3LYP\6-31G(d,p)\Br3Ga1\SCAN-USER-1\14-Oct-2 014\0\\# freq b3lyp/6-31g(d,p) geom=connectivity\\GaBr3 6-31G frequenc y\\0,1\Ga,0.,0.,0.\Br,0.0000000114,2.262862,0.\Br,1.9596959716,-1.1314 310098,0.\Br,-1.9596959829,-1.1314309902,0.\\Version=ES64L-G09RevD.01\ State=1-A1'\HF=-9638.246036\RMSD=3.000e-09\RMSF=6.761e-05\ZeroPoint=0. 0028732\Thermal=0.0091182\Dipole=0.,0.,0.\DipoleDeriv=1.819252,0.,0.,0 .,1.8193318,0.,0.,0.,0.4865133,-0.2782975,0.,0.,0.,-0.9345101,0.,0.,0. ,-0.1621641,-0.7704671,0.2841662,0.,0.2841363,-0.4423808,0.,0.,0.,-0.1 621694,-0.7704671,-0.2841662,0.,-0.2841363,-0.4423808,0.,0.,0.,-0.1621 694\Polar=89.4936803,0.,89.4929077,0.,0.,49.8709468\PG=D03H [O(Ga1),3C 2(Br1)]\NImag=0\\0.22514688,0.00000001,0.22515059,0.,0.,0.02899447,-0. 00653349,0.,0.,0.00916002,0.,-0.14356533,0.,0.,0.15601430,0.,0.,-0.009 66513,0.,0.,0.00320061,-0.10930703,0.05933720,0.,-0.00131295,0.0024139 1,0.,0.11930074,0.05933588,-0.04079204,0.,0.00609367,-0.00622480,0.,-0 .06358978,0.04587359,0.,0.,-0.00966490,0.,0.,0.00323226,0.,0.,0.003200 61,-0.10930704,-0.05933721,0.,-0.00131295,-0.00241391,0.,-0.00868073,- 0.00183988,0.,0.11930075,-0.05933589,-0.04079204,0.,-0.00609367,-0.006 22480,0.,0.00183988,0.00114298,0.,0.06358979,0.04587360,0.,0.,-0.00966 490,0.,0.,0.00323226,0.,0.,0.00323226,0.,0.,0.00320061\\0.,0.,0.,0.,-0 .00013523,0.,-0.00011711,0.00006761,0.,0.00011711,0.00006761,0.\\\@ READER, WHETHER YOU BE DILETTANTE OR PROFESSOR ... SHOW YOURSELF TO BE MORE HUMAN THAN CRITICAL, AND THEN YOUR PLEASURE WILL INCREASE. -- DOMENICO SCARLATTI (1738) Job cpu time: 0 days 0 hours 0 minutes 33.8 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 14 20:37:26 2014.