Entering Link 1 = C:\G09W\l1.exe PID= 5796. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 31-Oct-2011 ****************************************** %chk=H:\3rdyearlab\mini project\new and last attempt\cis_freq.chk -------------------------------------- # freq b3lyp/lanl2dz 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=6,6=3,11=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; -------- cis freq -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Xe 0. 0. 0.32553 F 0. 1.45489 1.90685 F 0. -1.45489 1.90685 Cl 0. 1.94982 -1.52653 Cl 0. -1.94982 -1.52653 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 54 0 0.000000 0.000000 0.325534 2 9 0 0.000000 1.454889 1.906850 3 9 0 0.000000 -1.454889 1.906850 4 17 0 0.000000 1.949817 -1.526534 5 17 0 0.000000 -1.949817 -1.526534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Xe 0.000000 2 F 2.148782 0.000000 3 F 2.148782 2.909778 0.000000 4 Cl 2.689227 3.468873 4.835302 0.000000 5 Cl 2.689227 4.835302 3.468873 3.899634 0.000000 Stoichiometry Cl2F2Xe Framework group C2V[C2(Xe),SGV(Cl2F2)] Deg. of freedom 4 Full point group C2V NOp 4 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 54 0 0.000000 0.000000 0.325534 2 9 0 0.000000 1.454889 1.906850 3 9 0 0.000000 -1.454889 1.906850 4 17 0 0.000000 1.949817 -1.526534 5 17 0 0.000000 -1.949817 -1.526534 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6053810 1.4592996 0.7644294 Standard basis: LANL2DZ (5D, 7F) There are 17 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 15 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 86 primitive gaussians, 42 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 111.8925206293 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 253 NPrTT= 1238 LenC2= 253 LenP2D= 1020. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 42 RedAO= T NBF= 17 4 6 15 NBsUse= 42 1.00D-06 NBFU= 17 4 6 15 Defaulting to unpruned grid for atomic number 54. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.26D-01 ExpMax= 1.00D+04 ExpMxC= 3.50D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 54. 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) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (B1) Virtual (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) 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=1338610. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 54. EnCoef did 100 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -244.759066949 A.U. after 19 cycles Convg = 0.1750D-08 -V/T = 2.1439 Range of M.O.s used for correlation: 1 42 NBasis= 42 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 42 NOA= 20 NOB= 20 NVA= 22 NVB= 22 **** Warning!!: The smallest alpha delta epsilon is 0.98006089D-01 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 253 NPrTT= 1238 LenC2= 253 LenP2D= 1020. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Defaulting to unpruned grid for atomic number 54. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 54. Keep R1 ints in memory in canonical form, NReq=1209301. Defaulting to unpruned grid for atomic number 54. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4. 12 vectors produced by pass 0 Test12= 3.67D-15 8.33D-09 XBig12= 9.28D+02 2.02D+01. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 3.67D-15 8.33D-09 XBig12= 3.07D+02 8.25D+00. 12 vectors produced by pass 2 Test12= 3.67D-15 8.33D-09 XBig12= 7.76D+00 9.06D-01. 12 vectors produced by pass 3 Test12= 3.67D-15 8.33D-09 XBig12= 5.32D-01 2.65D-01. 12 vectors produced by pass 4 Test12= 3.67D-15 8.33D-09 XBig12= 5.74D-04 6.35D-03. 10 vectors produced by pass 5 Test12= 3.67D-15 8.33D-09 XBig12= 3.20D-07 2.04D-04. 4 vectors produced by pass 6 Test12= 3.67D-15 8.33D-09 XBig12= 2.35D-10 3.55D-06. 2 vectors produced by pass 7 Test12= 3.67D-15 8.33D-09 XBig12= 1.66D-13 1.16D-07. Inverted reduced A of dimension 76 with in-core refinement. Isotropic polarizability for W= 0.000000 73.16 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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) Virtual (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.72180 -24.72180 -1.17842 -1.15946 -0.97685 Alpha occ. eigenvalues -- -0.83275 -0.82209 -0.56459 -0.56255 -0.52410 Alpha occ. eigenvalues -- -0.42583 -0.41867 -0.41286 -0.40625 -0.39747 Alpha occ. eigenvalues -- -0.37197 -0.36030 -0.35774 -0.35333 -0.35200 Alpha virt. eigenvalues -- -0.25399 -0.24919 0.33905 0.41175 0.41939 Alpha virt. eigenvalues -- 0.59536 0.64447 0.65626 0.66063 0.69070 Alpha virt. eigenvalues -- 0.70594 0.76238 0.78938 0.81198 0.85820 Alpha virt. eigenvalues -- 0.88916 0.93434 1.42004 1.47622 4.89802 Alpha virt. eigenvalues -- 5.34169 13.82511 Condensed to atoms (all electrons): 1 2 3 4 5 1 Xe 6.735415 -0.042069 -0.042069 0.039730 0.039730 2 F -0.042069 9.459038 -0.004528 -0.003495 0.000376 3 F -0.042069 -0.004528 9.459038 0.000376 -0.003495 4 Cl 0.039730 -0.003495 0.000376 7.192022 -0.003324 5 Cl 0.039730 0.000376 -0.003495 -0.003324 7.192022 Mulliken atomic charges: 1 1 Xe 1.269262 2 F -0.409322 3 F -0.409322 4 Cl -0.225309 5 Cl -0.225309 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Xe 1.269262 2 F -0.409322 3 F -0.409322 4 Cl -0.225309 5 Cl -0.225309 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Xe 1.591938 2 F -0.516290 3 F -0.516290 4 Cl -0.279680 5 Cl -0.279680 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Xe 1.591938 2 F -0.516290 3 F -0.516290 4 Cl -0.279680 5 Cl -0.279680 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 816.4960 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.2880 Tot= 1.2880 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.4923 YY= -65.3446 ZZ= -66.5825 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.9808 YY= -3.8714 ZZ= -5.1094 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 17.3306 XYY= 0.0000 XXY= 0.0000 XXZ= 12.9144 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.7384 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -58.9443 YYYY= -764.9202 ZZZZ= -671.7225 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -135.9373 XXZZ= -116.5914 YYZZ= -250.1916 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.118925206293D+02 E-N=-7.904288366380D+02 KE= 2.139742582970D+02 Symmetry A1 KE= 9.837295237497D+01 Symmetry A2 KE= 8.113825082634D+00 Symmetry B1 KE= 9.334250281035D+00 Symmetry B2 KE= 9.815323055837D+01 Exact polarizability: 2.974 0.000 114.105 0.000 0.000 102.405 Approx polarizability: 2.916 0.000 461.727 0.000 0.000 427.495 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 253 NPrTT= 1238 LenC2= 254 LenP2D= 1206. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 54. Full mass-weighted force constant matrix: Low frequencies --- -13.1210 -6.4958 -5.9012 -0.0011 -0.0008 -0.0005 Low frequencies --- 77.7073 86.5708 91.9729 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 A1 B2 A2 Frequencies -- 77.7073 86.4559 91.9533 Red. masses -- 37.4255 24.5781 21.2525 Frc consts -- 0.1332 0.1082 0.1059 IR Inten -- 1.1541 2.1780 0.0000 Atom AN X Y Z X Y Z X Y Z 1 54 0.00 0.00 -0.18 0.00 0.15 0.00 0.00 0.00 0.00 2 9 0.00 -0.15 -0.07 0.00 -0.38 0.50 0.66 0.00 0.00 3 9 0.00 0.15 -0.07 0.00 -0.38 -0.50 -0.66 0.00 0.00 4 17 0.00 0.55 0.39 0.00 -0.08 -0.29 -0.27 0.00 0.00 5 17 0.00 -0.55 0.39 0.00 -0.08 0.29 0.27 0.00 0.00 4 5 6 A1 B1 B2 Frequencies -- 127.7683 143.4498 242.8852 Red. masses -- 19.8065 33.3863 34.6720 Frc consts -- 0.1905 0.4048 1.2051 IR Inten -- 0.9517 28.1534 4.1476 Atom AN X Y Z X Y Z X Y Z 1 54 0.00 0.00 0.05 0.32 0.00 0.00 0.00 0.18 0.00 2 9 0.00 0.56 -0.41 -0.61 0.00 0.00 0.00 0.20 0.26 3 9 0.00 -0.56 -0.41 -0.61 0.00 0.00 0.00 0.20 -0.26 4 17 0.00 0.00 0.12 -0.28 0.00 0.00 0.00 -0.45 0.41 5 17 0.00 0.00 0.12 -0.28 0.00 0.00 0.00 -0.45 -0.41 7 8 9 A1 A1 B2 Frequencies -- 257.2239 430.1008 430.2806 Red. masses -- 34.7270 23.1506 22.9013 Frc consts -- 1.3538 2.5232 2.4981 IR Inten -- 1.4032 83.0765 66.8705 Atom AN X Y Z X Y Z X Y Z 1 54 0.00 0.00 0.17 0.00 0.00 0.19 0.00 0.18 0.00 2 9 0.00 0.26 0.18 0.00 -0.43 -0.54 0.00 -0.48 -0.50 3 9 0.00 -0.26 0.18 0.00 0.43 -0.54 0.00 -0.48 0.50 4 17 0.00 0.45 -0.43 0.00 0.06 -0.06 0.00 -0.08 0.07 5 17 0.00 -0.45 -0.43 0.00 -0.06 -0.06 0.00 -0.08 -0.07 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 54 and mass 131.90420 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Molecular mass: 239.83871 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1124.182481236.717362360.89984 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07705 0.07004 0.03669 Rotational constants (GHZ): 1.60538 1.45930 0.76443 Zero-point vibrational energy 11291.7 (Joules/Mol) 2.69878 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 111.80 124.39 132.30 183.83 206.39 (Kelvin) 349.46 370.09 618.82 619.08 Zero-point correction= 0.004301 (Hartree/Particle) Thermal correction to Energy= 0.012295 Thermal correction to Enthalpy= 0.013240 Thermal correction to Gibbs Free Energy= -0.030825 Sum of electronic and zero-point Energies= -244.754766 Sum of electronic and thermal Energies= -244.746772 Sum of electronic and thermal Enthalpies= -244.745827 Sum of electronic and thermal Free Energies= -244.789892 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.715 22.008 92.743 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.326 Rotational 0.889 2.981 28.197 Vibrational 5.938 16.047 22.220 Vibration 1 0.599 1.964 3.948 Vibration 2 0.601 1.959 3.739 Vibration 3 0.602 1.955 3.618 Vibration 4 0.611 1.925 2.979 Vibration 5 0.616 1.910 2.757 Vibration 6 0.659 1.775 1.782 Vibration 7 0.667 1.751 1.681 Vibration 8 0.791 1.405 0.858 Vibration 9 0.791 1.404 0.858 Q Log10(Q) Ln(Q) Total Bot 0.150891D+15 14.178664 32.647580 Total V=0 0.143510D+17 16.156882 37.202596 Vib (Bot) 0.318728D+01 0.503421 1.159169 Vib (Bot) 1 0.265117D+01 0.423438 0.975003 Vib (Bot) 2 0.237959D+01 0.376502 0.866928 Vib (Bot) 3 0.223520D+01 0.349317 0.804333 Vib (Bot) 4 0.159647D+01 0.203161 0.467796 Vib (Bot) 5 0.141614D+01 0.151105 0.347932 Vib (Bot) 6 0.806232D+00 -0.093540 -0.215384 Vib (Bot) 7 0.756134D+00 -0.121401 -0.279537 Vib (Bot) 8 0.405080D+00 -0.392460 -0.903672 Vib (Bot) 9 0.404854D+00 -0.392702 -0.904230 Vib (V=0) 0.303137D+03 2.481639 5.714185 Vib (V=0) 1 0.319791D+01 0.504866 1.162498 Vib (V=0) 2 0.293155D+01 0.467098 1.075532 Vib (V=0) 3 0.279045D+01 0.445673 1.026201 Vib (V=0) 4 0.217294D+01 0.337047 0.776080 Vib (V=0) 5 0.200181D+01 0.301423 0.694053 Vib (V=0) 6 0.144869D+01 0.160975 0.370659 Vib (V=0) 7 0.140650D+01 0.148139 0.341103 Vib (V=0) 8 0.114350D+01 0.058235 0.134092 Vib (V=0) 9 0.114336D+01 0.058181 0.133967 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.145994D+09 8.164334 18.799074 Rotational 0.324272D+06 5.510909 12.689337 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 54 0.000000000 0.000000000 -0.000002325 2 9 0.000000000 -0.000001156 0.000000532 3 9 0.000000000 0.000001156 0.000000532 4 17 0.000000000 -0.000000952 0.000000630 5 17 0.000000000 0.000000952 0.000000630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002325 RMS 0.000000866 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 0.04236 Y1 0.00000 0.21046 Z1 0.00000 0.00000 0.22559 X2 -0.01159 0.00000 0.00000 0.00554 Y2 0.00000 -0.06051 -0.05032 0.00000 0.05195 Z2 0.00000 -0.05820 -0.07178 0.00000 0.05061 X3 -0.01159 0.00000 0.00000 0.00077 0.00000 Y3 0.00000 -0.06051 0.05032 0.00000 0.00071 Z3 0.00000 0.05820 -0.07178 0.00000 -0.00265 X4 -0.00959 0.00000 0.00000 0.00093 0.00000 Y4 0.00000 -0.04472 0.03864 0.00000 0.00397 Z4 0.00000 0.03596 -0.04101 0.00000 -0.00062 X5 -0.00959 0.00000 0.00000 0.00434 0.00000 Y5 0.00000 -0.04472 -0.03864 0.00000 0.00389 Z5 0.00000 -0.03596 -0.04101 0.00000 0.00299 Z2 X3 Y3 Z3 X4 Z2 0.06436 X3 0.00000 0.00554 Y3 0.00265 0.00000 0.05195 Z3 0.00431 0.00000 -0.05061 0.06436 X4 0.00000 0.00434 0.00000 0.00000 0.00335 Y4 -0.00012 0.00000 0.00389 -0.00506 0.00000 Z4 -0.00156 0.00000 -0.00299 0.00467 0.00000 X5 0.00000 0.00093 0.00000 0.00000 0.00098 Y5 0.00506 0.00000 0.00397 0.00012 0.00000 Z5 0.00467 0.00000 0.00062 -0.00156 0.00000 Y4 Z4 X5 Y5 Z5 Y4 0.04019 Z4 -0.03291 0.03528 X5 0.00000 0.00000 0.00335 Y5 -0.00333 0.00055 0.00000 0.04019 Z5 -0.00055 0.00263 0.00000 0.03291 0.03528 ITU= 0 Eigenvalues --- 0.00713 0.00877 0.00884 0.01293 0.05297 Eigenvalues --- 0.07221 0.08077 0.31176 0.32424 Angle between quadratic step and forces= 50.51 degrees. ClnCor: largest displacement from symmetrization is 1.12D-12 for atom 5. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.11D-29 for atom 1. TrRot= 0.000000 0.000000 0.000001 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 0.61517 0.00000 0.00000 -0.00003 -0.00003 0.61514 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 2.74934 0.00000 0.00000 -0.00009 -0.00009 2.74926 Z2 3.60342 0.00000 0.00000 0.00003 0.00003 3.60346 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -2.74934 0.00000 0.00000 0.00009 0.00009 -2.74926 Z3 3.60342 0.00000 0.00000 0.00003 0.00003 3.60346 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 3.68462 0.00000 0.00000 0.00000 0.00000 3.68462 Z4 -2.88473 0.00000 0.00000 -0.00002 -0.00002 -2.88475 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -3.68462 0.00000 0.00000 0.00000 0.00000 -3.68462 Z5 -2.88473 0.00000 0.00000 -0.00002 -0.00002 -2.88475 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000085 0.001800 YES RMS Displacement 0.000035 0.001200 YES Predicted change in Energy=-1.459765D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-270|Freq|RB3LYP|LANL2DZ|Cl2F2Xe1|DS2909|31-Oct-2011|0||# freq b3lyp/lanl2dz geom=connectivity||cis freq||0,1|Xe,0.,0.,0.325534 |F,0.,1.454889,1.90685|F,0.,-1.454889,1.90685|Cl,0.,1.949817,-1.526534 |Cl,0.,-1.949817,-1.526534||Version=IA32W-G09RevB.01|State=1-A1|HF=-24 4.7590669|RMSD=1.750e-009|RMSF=8.661e-007|ZeroPoint=0.0043008|Thermal= 0.0122954|Dipole=0.,0.,-0.5067569|DipoleDeriv=1.2246338,0.,0.,0.,1.726 3466,0.,0.,0.,1.8248345,-0.3693485,0.,0.,0.,-0.5347491,-0.3763113,0.,- 0.3600759,-0.6447713,-0.3693485,0.,0.,0.,-0.5347491,0.3763113,0.,0.360 0759,-0.6447712,-0.2429684,0.,0.,0.,-0.3284242,0.1183794,0.,0.216362,- 0.267646,-0.2429684,0.,0.,0.,-0.3284242,-0.1183794,0.,-0.216362,-0.267 646|Polar=2.9744471,0.,114.1053686,0.,0.,102.4049009|PG=C02V [C2(Xe1), SGV(Cl2F2)]|NImag=0||0.04235551,0.,0.21045768,0.,0.,0.22559495,-0.0115 8577,0.,0.,0.00554261,0.,-0.06051375,-0.05032416,0.,0.05194960,0.,-0.0 5819958,-0.07178386,0.,0.05060582,0.06436487,-0.01158577,0.,0.,0.00077 419,0.,0.,0.00554261,0.,-0.06051376,0.05032415,0.,0.00070798,0.0026536 8,0.,0.05194960,0.,0.05819959,-0.07178386,0.,-0.00265368,0.00431115,0. ,-0.05060582,0.06436487,-0.00959199,0.,0.,0.00093247,0.,0.,0.00433650, 0.,0.,0.00334714,0.,-0.04471508,0.03864030,0.,0.00396999,-0.00011782,0 .,0.00388618,-0.00505790,0.,0.04018821,0.,0.03595989,-0.04101362,0.,-0 .00061533,-0.00155840,0.,-0.00298734,0.00466624,0.,-0.03291090,0.03528 012,-0.00959199,0.,0.,0.00433650,0.,0.,0.00093247,0.,0.,0.00097588,0., 0.,0.00334714,0.,-0.04471508,-0.03864031,0.,0.00388618,0.00505790,0.,0 .00396999,0.00011782,0.,-0.00332930,0.00055368,0.,0.04018821,0.,-0.035 95990,-0.04101362,0.,0.00298734,0.00466624,0.,0.00061533,-0.00155840,0 .,-0.00055368,0.00262566,0.,0.03291090,0.03528012||0.,0.,0.00000232,0. ,0.00000116,-0.00000053,0.,-0.00000116,-0.00000053,0.,0.00000095,-0.00 000063,0.,-0.00000095,-0.00000063|||@ Age does not diminish the extreme disappointment of having a scoop of ice cream fall from the cone. -- Jim Fiebig Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 31 16:18:57 2011.