Entering Gaussian System, Link 0=g09 Input=/work/ah404/AL2CL4BR2/mono_Al_Cl3_Freq.com Output=/work/ah404/AL2CL4BR2/mono_Al_Cl3_Freq.log Initial command: /apps/gaussian/g09/g09/l1.exe /tmp/pbs.2337516.cx1b/Gau-22753.inp -scrdir=/tmp/pbs.2337516.cx1b/ Entering Link 1 = /apps/gaussian/g09/g09/l1.exe PID= 22754. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, 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, 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, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 1-Oct-2012 ****************************************** %chk=mono_Al_Cl3_Freq.chk %mem=3600MB %nprocshared=2 Will use up to 2 processors via shared memory. ----------------------------------------- # 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=-5/1,2,3; 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; --------------- mono_AlCl3_Freq --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 0. 0. Cl 0. 2.08657 0. Cl 1.80702 -1.04328 0. Cl -1.80702 -1.04328 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 13 0 0.000000 0.000000 0.000000 2 17 0 0.000000 2.086568 0.000000 3 17 0 1.807021 -1.043284 0.000000 4 17 0 -1.807021 -1.043284 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.086568 0.000000 3 Cl 2.086568 3.614042 0.000000 4 Cl 2.086568 3.614042 3.614042 0.000000 Stoichiometry AlCl3 Framework group D3H[O(Al),3C2(Cl)] 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 13 0 0.000000 0.000000 0.000000 2 17 0 0.000000 2.086568 0.000000 3 17 0 1.807021 -1.043284 0.000000 4 17 0 -1.807021 -1.043284 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2129901 2.2129901 1.1064950 Standard basis: 6-31G(d,p) (6D, 7F) There are 34 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 208 primitive gaussians, 76 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 295.0926367195 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 34 7 22 13 NBsUse= 76 1.00D-06 NBFU= 34 7 22 13 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (A2") (E') (E') (A2') (E") (E") (A1') (E') (E') (A2") (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') (E") (E") (A2') (A2") (A1') (A1') (E') (E') (E') (E') (A2') (E") (E") (A1") (E') (E') (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') (A1') (E') (E') The electronic state of the initial guess is 1-A1'. 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. Keep R1 ints in memory in canonical form, NReq=5247856. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1623.23326587 A.U. after 11 cycles Convg = 0.6637D-08 -V/T = 2.0032 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 76 NOA= 32 NOB= 32 NVA= 44 NVB= 44 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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 canonical form, NReq=5104225. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4. 9 vectors produced by pass 0 Test12= 1.56D-14 1.11D-08 XBig12= 4.52D+01 3.27D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.56D-14 1.11D-08 XBig12= 5.80D+00 6.97D-01. 9 vectors produced by pass 2 Test12= 1.56D-14 1.11D-08 XBig12= 2.08D-01 1.67D-01. 9 vectors produced by pass 3 Test12= 1.56D-14 1.11D-08 XBig12= 1.53D-02 4.20D-02. 9 vectors produced by pass 4 Test12= 1.56D-14 1.11D-08 XBig12= 4.90D-05 2.27D-03. 8 vectors produced by pass 5 Test12= 1.56D-14 1.11D-08 XBig12= 2.83D-07 1.68D-04. 6 vectors produced by pass 6 Test12= 1.56D-14 1.11D-08 XBig12= 5.84D-10 6.89D-06. 3 vectors produced by pass 7 Test12= 1.56D-14 1.11D-08 XBig12= 8.83D-13 2.31D-07. Inverted reduced A of dimension 62 with in-core refinement. Isotropic polarizability for W= 0.000000 47.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (A2") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A1') (A2") (E') (E') (A1') (A2") (E') (E') (E') (E') (A1') (E") (E") (E') (E') (E") (E") (A2') (A2") (A1') (A1') (E') (E') (E') (E') (A2') (E") (E") (A1") (E') (E') (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -101.55796-101.55796-101.55796 -56.15723 -9.47658 Alpha occ. eigenvalues -- -9.47658 -9.47656 -7.23695 -7.23695 -7.23692 Alpha occ. eigenvalues -- -7.23266 -7.23264 -7.23264 -7.23181 -7.23181 Alpha occ. eigenvalues -- -7.23181 -4.23838 -2.79460 -2.79009 -2.79009 Alpha occ. eigenvalues -- -0.84836 -0.83212 -0.83212 -0.47237 -0.40834 Alpha occ. eigenvalues -- -0.40834 -0.37330 -0.35653 -0.35653 -0.35024 Alpha occ. eigenvalues -- -0.35024 -0.33326 Alpha virt. eigenvalues -- -0.06536 -0.05429 0.05257 0.05257 0.09237 Alpha virt. eigenvalues -- 0.14345 0.17349 0.17349 0.32915 0.32915 Alpha virt. eigenvalues -- 0.34544 0.36461 0.36461 0.44033 0.44033 Alpha virt. eigenvalues -- 0.45514 0.45514 0.51243 0.53156 0.53586 Alpha virt. eigenvalues -- 0.57007 0.60876 0.60876 0.62591 0.62591 Alpha virt. eigenvalues -- 0.83307 0.84800 0.84800 0.84884 0.85051 Alpha virt. eigenvalues -- 0.85051 0.85974 0.89030 0.95723 0.95723 Alpha virt. eigenvalues -- 1.01258 1.01258 1.16174 1.28018 1.28018 Alpha virt. eigenvalues -- 2.05922 4.23549 4.24414 4.24414 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.257939 0.388992 0.388992 0.388992 2 Cl 0.388992 16.842673 -0.019985 -0.019985 3 Cl 0.388992 -0.019985 16.842673 -0.019985 4 Cl 0.388992 -0.019985 -0.019985 16.842673 Mulliken atomic charges: 1 1 Al 0.575085 2 Cl -0.191695 3 Cl -0.191695 4 Cl -0.191695 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.575085 2 Cl -0.191695 3 Cl -0.191695 4 Cl -0.191695 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Al 1.674892 2 Cl -0.558321 3 Cl -0.558303 4 Cl -0.558303 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Al 1.674892 2 Cl -0.558321 3 Cl -0.558303 4 Cl -0.558303 Sum of APT charges= -0.00004 Electronic spatial extent (au): = 907.6231 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= -53.8252 YY= -53.8252 ZZ= -46.6203 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4016 YY= -2.4016 ZZ= 4.8032 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.6842 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.6842 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -555.1303 YYYY= -555.1303 ZZZZ= -54.7378 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -185.0434 XXZZ= -103.7553 YYZZ= -103.7553 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.950926367195D+02 E-N=-4.449665211115D+03 KE= 1.618093671918D+03 Symmetry A1 KE= 9.821183197007D+02 Symmetry A2 KE= 4.563421420302D+01 Symmetry B1 KE= 4.799569213160D+02 Symmetry B2 KE= 1.103842166984D+02 Exact polarizability: 54.994 0.000 54.996 0.000 0.000 31.982 Approx polarizability: 75.856 0.000 75.856 0.000 0.000 43.385 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 --- -8.9494 -6.8934 -6.8933 -0.0070 0.0300 0.0338 Low frequencies --- 147.0222 147.0242 197.9632 Diagonal vibrational polarizability: 23.7064691 23.7044659 26.4230015 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 -- 147.0222 147.0242 197.9632 Red. masses -- 33.7645 33.7645 28.3041 Frc consts -- 0.4300 0.4300 0.6535 IR Inten -- 8.1836 8.1850 38.4785 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.39 0.00 -0.39 0.00 0.00 0.00 0.00 0.91 2 17 0.00 0.42 0.00 0.62 0.00 0.00 0.00 0.00 -0.23 3 17 -0.45 -0.36 0.00 -0.16 0.45 0.00 0.00 0.00 -0.23 4 17 0.45 -0.36 0.00 -0.16 -0.45 0.00 0.00 0.00 -0.23 4 5 6 A1' E' E' Frequencies -- 377.7351 616.0462 616.0467 Red. masses -- 34.9689 29.1456 29.1456 Frc consts -- 2.9397 6.5170 6.5170 IR Inten -- 0.0000 190.6154 190.6084 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.00 0.85 0.00 0.00 0.00 0.85 0.00 2 17 0.00 0.58 0.00 -0.01 0.00 0.00 0.00 -0.42 0.00 3 17 0.50 -0.29 0.00 -0.32 0.18 0.00 0.18 -0.12 0.00 4 17 -0.50 -0.29 0.00 -0.32 -0.18 0.00 -0.18 -0.12 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Molecular mass: 131.88810 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 815.52160 815.521601631.04319 X 0.70711 0.70711 0.00000 Y -0.70711 0.70711 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) 0.10621 0.10621 0.05310 Rotational constants (GHZ): 2.21299 2.21299 1.10650 Zero-point vibrational energy 12571.8 (Joules/Mol) 3.00473 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.53 211.53 284.82 543.48 886.35 (Kelvin) 886.35 Zero-point correction= 0.004788 (Hartree/Particle) Thermal correction to Energy= 0.010116 Thermal correction to Enthalpy= 0.011060 Thermal correction to Gibbs Free Energy= -0.024538 Sum of electronic and zero-point Energies= -1623.228478 Sum of electronic and thermal Energies= -1623.223150 Sum of electronic and thermal Enthalpies= -1623.222205 Sum of electronic and thermal Free Energies= -1623.257804 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.348 15.130 74.924 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.543 Rotational 0.889 2.981 24.914 Vibrational 4.571 9.168 9.467 Vibration 1 0.617 1.906 2.710 Vibration 2 0.617 1.906 2.710 Vibration 3 0.637 1.843 2.152 Vibration 4 0.748 1.518 1.048 Vibration 5 0.976 0.998 0.423 Vibration 6 0.976 0.998 0.423 Q Log10(Q) Ln(Q) Total Bot 0.193552D+12 11.286799 25.988814 Total V=0 0.308515D+14 13.489277 31.060207 Vib (Bot) 0.523205D-01 -1.281328 -2.950368 Vib (Bot) 1 0.138035D+01 0.139988 0.322335 Vib (Bot) 2 0.138033D+01 0.139982 0.322320 Vib (Bot) 3 0.100801D+01 0.003467 0.007983 Vib (Bot) 4 0.479414D+00 -0.319290 -0.735191 Vib (Bot) 5 0.238376D+00 -0.622738 -1.433907 Vib (Bot) 6 0.238376D+00 -0.622738 -1.433908 Vib (V=0) 0.833968D+01 0.921150 2.121025 Vib (V=0) 1 0.196811D+01 0.294050 0.677075 Vib (V=0) 2 0.196809D+01 0.294046 0.677066 Vib (V=0) 3 0.162521D+01 0.210909 0.485636 Vib (V=0) 4 0.119270D+01 0.076532 0.176222 Vib (V=0) 5 0.105392D+01 0.022806 0.052513 Vib (V=0) 6 0.105392D+01 0.022806 0.052513 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.595338D+08 7.774764 17.902055 Rotational 0.621389D+05 4.793363 11.037127 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 0.000000000 2 17 0.000000000 0.000263173 0.000000000 3 17 0.000227915 -0.000131587 0.000000000 4 17 -0.000227915 -0.000131587 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263173 RMS 0.000131587 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 0.26420 Y1 0.00000 0.26420 Z1 0.00000 0.00000 0.03183 X2 -0.01127 0.00000 0.00000 0.01157 Y2 0.00000 -0.16487 0.00000 0.00000 0.17695 Z2 0.00000 0.00000 -0.01061 0.00000 0.00000 X3 -0.12647 0.06651 0.00000 -0.00015 0.00337 Y3 0.06651 -0.04967 0.00000 0.00683 -0.00604 Z3 0.00000 0.00000 -0.01061 0.00000 0.00000 X4 -0.12647 -0.06651 0.00000 -0.00015 -0.00337 Y4 -0.06651 -0.04967 0.00000 -0.00683 -0.00604 Z4 0.00000 0.00000 -0.01061 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.00349 X3 0.00000 0.13560 Y3 0.00000 -0.07161 0.05291 Z3 0.00356 0.00000 0.00000 0.00349 X4 0.00000 -0.00898 -0.00173 0.00000 0.13560 Y4 0.00000 0.00173 0.00279 0.00000 0.07161 Z4 0.00356 0.00000 0.00000 0.00356 0.00000 Y4 Z4 Y4 0.05291 Z4 0.00000 0.00349 Eigenvalues --- 0.02765 0.02765 0.04231 0.18882 0.42387 Eigenvalues --- 0.42387 Angle between quadratic step and forces= 0.00 degrees. ClnCor: largest displacement from symmetrization is 7.98D-09 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-15 for atom 2. 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 3.94304 0.00026 0.00000 0.00139 0.00139 3.94444 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 3.41477 0.00023 0.00000 0.00121 0.00121 3.41598 Y3 -1.97152 -0.00013 0.00000 -0.00070 -0.00070 -1.97222 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -3.41477 -0.00023 0.00000 -0.00121 -0.00121 -3.41598 Y4 -1.97152 -0.00013 0.00000 -0.00070 -0.00070 -1.97222 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000132 0.000300 YES Maximum Displacement 0.001394 0.001800 YES RMS Displacement 0.000697 0.001200 YES Predicted change in Energy=-5.502093D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-7-1-1\Freq\RB3LYP\6-31G(d,p)\Al1Cl3\AH404\01-Oct-2012\0\\ # freq b3lyp/6-31g(d,p) geom=connectivity\\mono_AlCl3_Freq\\0,1\Al,0., 0.,0.\Cl,0.0000000526,2.086568,0.\Cl,1.8070208684,-1.0432840456,0.\Cl, -1.807020921,-1.0432839544,0.\\Version=EM64L-G09RevA.02\State=1-A1'\HF =-1623.2332659\RMSD=6.637e-09\RMSF=1.316e-04\ZeroPoint=0.0047883\Therm al=0.0101162\Dipole=0.,0.,0.\DipoleDeriv=2.0521753,0.,0.,0.,2.0521205, 0.,0.,0.,0.9203816,-0.3846771,0.,0.,0.,-0.9835096,0.,0.,0.,-0.3067761, -0.8337753,0.2592996,0.,0.2593087,-0.5343453,0.,0.,0.,-0.3067894,-0.83 37753,-0.2592995,0.,-0.2593087,-0.5343453,0.,0.,0.,-0.3067894\Polar=54 .9941789,0.,54.9961651,0.,0.,31.9823135\PG=D03H [O(Al1),3C2(Cl1)]\NIma g=0\\0.26420175,0.,0.26420177,0.,0.,0.03182972,-0.01126523,0.,0.,0.011 56854,0.,-0.16487005,0.,0.,0.17694850,0.,0.,-0.01060890,0.,0.,0.003494 38,-0.12646855,0.06651269,0.,-0.00015221,0.00336746,0.,0.13560351,0.06 651194,-0.04966615,0.,0.00682817,-0.00603867,0.,-0.07161162,0.05291353 ,0.,0.,-0.01060965,0.,0.,0.00355726,0.,0.,0.00349438,-0.12646855,-0.06 651268,0.,-0.00015221,-0.00336746,0.,-0.00898189,-0.00173036,0.,0.1356 0351,-0.06651193,-0.04966615,0.,-0.00682817,-0.00603866,0.,0.00173036, 0.00279101,0.,0.07161162,0.05291353,0.,0.,-0.01060965,0.,0.,0.00355726 ,0.,0.,0.00355726,0.,0.,0.00349438\\0.,0.,0.,0.,-0.00026317,0.,-0.0002 2791,0.00013159,0.,0.00022791,0.00013159,0.\\\@ HOW IS IT THAT THE SKY FEEDS THE STARS? -- LUCRETIUS Job cpu time: 0 days 0 hours 0 minutes 16.2 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 1 14:14:23 2012.