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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 01-Dec-2010 ****************************************** %chk=DFT_LanL2DZ_TlBr3_Opt.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. -------------------------------------- # freq b3lyp/lanl2dz geom=connectivity -------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 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; --------------------------- DFT B3LYP LanL2DZ TlBr3 Opt --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Tl Br 1 B1 Br 1 B2 2 A1 Br 1 B3 3 A2 2 D1 0 Variables: B1 2.65095 B2 2.65095 B3 2.65095 A1 120. A2 120. D1 -180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.651 calculate D2E/DX2 analytically ! ! B2 2.651 calculate D2E/DX2 analytically ! ! B3 2.651 calculate D2E/DX2 analytically ! ! A1 120.0 calculate D2E/DX2 analytically ! ! A2 120.0 calculate D2E/DX2 analytically ! ! D1 -180.0 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ 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 81 0 0.000000 0.000000 0.000000 2 35 0 0.000000 0.000000 2.650953 3 35 0 2.295792 0.000000 -1.325476 4 35 0 -2.295792 0.000000 -1.325476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Tl 0.000000 2 Br 2.650953 0.000000 3 Br 2.650953 4.591585 0.000000 4 Br 2.650953 4.591585 4.591585 0.000000 Stoichiometry Br3Tl Framework group D3H[O(Tl),3C2(Br)] Deg. of freedom 1 Full point group D3H 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 81 0 0.000000 0.000000 0.000000 2 35 0 0.000000 2.650953 0.000000 3 35 0 2.295792 -1.325476 0.000000 4 35 0 -2.295792 -1.325476 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6074968 0.6074968 0.3037484 Standard basis: LANL2DZ (5D, 7F) There are 18 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 8 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, 66 primitive gaussians, 44 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 71.4372982762 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 387 LenC2= 172 LenP2D= 378. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 42 RedAO= T NBF= 18 4 12 8 NBsUse= 42 1.00D-06 NBFU= 18 4 12 8 Defaulting to unpruned grid for atomic number 81. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.44D-02 ExpMax= 8.65D+00 ExpMxC= 8.65D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 81. Initial guess orbital symmetries: Occupied (E') (E') (A1') (E") (E") (E') (E') (A1') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A1') (A2") (E') (E') (E') (E') (A2") (A1') (E") (E") (E') (E') (A2') (E') (E') (A1') (A2") (A1') (E") (E") (E') (E') (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 integrals in memory in canonical form, NReq= 2246874. Defaulting to unpruned grid for atomic number 81. SCF Done: E(RB+HF-LYP) = -91.2181285073 A.U. after 11 cycles Convg = 0.5386D-09 -V/T = 2.9656 S**2 = 0.0000 Range of M.O.s used for correlation: 1 42 NBasis= 42 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 42 NOA= 17 NOB= 17 NVA= 25 NVB= 25 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 387 LenC2= 172 LenP2D= 378. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Defaulting to unpruned grid for atomic number 81. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 1311044. Defaulting to unpruned grid for atomic number 81. There are 9 degrees of freedom in the 1st order CPHF. 9 vectors were produced by pass 0. AX will form 9 AO Fock derivatives at one time. 9 vectors were produced by pass 1. 9 vectors were produced by pass 2. 9 vectors were produced by pass 3. 9 vectors were produced by pass 4. 7 vectors were produced by pass 5. 3 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 9.01D-16 Conv= 1.00D-12. Inverted reduced A of dimension 57 with in-core refinement. Isotropic polarizability for W= 0.000000 87.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (E") (E") (A1') (E') (E') (A1') (E') (E') (A2") (E") (E") (E') (E') (A2') Virtual (A1') (A2") (E') (E') (A2") (E') (E') (E") (E") (E') (E') (A2') (A1') (E') (E') (A2") (E") (E") (A1') (E') (E') (A1') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -0.86511 -0.86511 -0.86089 -0.85379 -0.85379 Alpha occ. eigenvalues -- -0.76896 -0.75847 -0.75847 -0.46888 -0.35597 Alpha occ. eigenvalues -- -0.35597 -0.32778 -0.31487 -0.31487 -0.31482 Alpha occ. eigenvalues -- -0.31482 -0.31093 Alpha virt. eigenvalues -- -0.18786 -0.08859 -0.00119 -0.00119 0.13191 Alpha virt. eigenvalues -- 0.14340 0.14340 0.48263 0.48263 0.51710 Alpha virt. eigenvalues -- 0.51710 0.51920 0.53229 0.54091 0.54091 Alpha virt. eigenvalues -- 0.56384 1.27974 1.27974 1.28964 1.31982 Alpha virt. eigenvalues -- 1.31982 8.40911 17.75949 18.29790 18.29790 Condensed to atoms (all electrons): 1 2 3 4 1 Tl 11.521254 0.235053 0.235053 0.235053 2 Br 0.235053 7.038081 -0.007636 -0.007636 3 Br 0.235053 -0.007636 7.038081 -0.007636 4 Br 0.235053 -0.007636 -0.007636 7.038081 Mulliken atomic charges: 1 1 Tl 0.773586 2 Br -0.257862 3 Br -0.257862 4 Br -0.257862 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Tl 0.773586 2 Br -0.257862 3 Br -0.257862 4 Br -0.257862 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Tl 1.442984 2 Br -0.480981 3 Br -0.480991 4 Br -0.480991 Sum of APT charges= 0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Tl 1.442984 2 Br -0.480981 3 Br -0.480991 4 Br -0.480991 Sum of APT charges= 0.00002 Electronic spatial extent (au): = 691.9197 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= -77.7498 YY= -77.7498 ZZ= -66.3060 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8146 YY= -3.8146 ZZ= 7.6292 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -5.7925 ZZZ= 0.0000 XYY= 0.0000 XXY= 5.7925 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1097.0980 YYYY= -1097.0980 ZZZZ= -95.3066 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -365.6993 XXZZ= -202.1676 YYZZ= -202.1676 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.143729827619D+01 E-N=-3.440351826969D+02 KE= 4.640812425395D+01 Symmetry A1 KE= 1.815312657163D+01 Symmetry A2 KE= 7.879034993171D+00 Symmetry B1 KE= 1.133703610221D+01 Symmetry B2 KE= 9.038926586939D+00 Exact polarizability: 116.678 0.000 116.680 0.000 0.000 27.798 Approx polarizability: 223.272 0.000 223.272 0.000 0.000 34.695 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 387 LenC2= 172 LenP2D= 387. LDataN: DoStor=F MaxTD1= 8 Len= 415 LDataN: DoStor=T MaxTD1= 8 Len= 415 Defaulting to unpruned grid for atomic number 81. Full mass-weighted force constant matrix: Low frequencies --- -3.4213 -0.0026 -0.0004 0.0015 3.9362 3.9362 Low frequencies --- 46.4289 46.4292 52.1449 Diagonal vibrational polarizability: 61.4729382 61.4706185 57.8641562 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 -- 46.4289 46.4292 52.1449 Red. masses -- 88.4613 88.4613 117.7209 Frc consts -- 0.1124 0.1124 0.1886 IR Inten -- 3.6867 3.6867 5.8466 Atom AN X Y Z X Y Z X Y Z 1 81 0.00 0.28 0.00 -0.28 0.00 0.00 0.00 0.00 0.55 2 35 0.00 0.26 0.00 0.74 0.00 0.00 0.00 0.00 -0.48 3 35 -0.43 -0.49 0.00 -0.01 0.43 0.00 0.00 0.00 -0.48 4 35 0.43 -0.49 0.00 -0.01 -0.43 0.00 0.00 0.00 -0.48 4 5 6 A1' E' E' Frequencies -- 165.2685 210.6948 210.6948 Red. masses -- 78.9183 101.4032 101.4032 Frc consts -- 1.2700 2.6522 2.6522 IR Inten -- 0.0000 25.4830 25.4797 Atom AN X Y Z X Y Z X Y Z 1 81 0.00 0.00 0.00 0.42 0.00 0.00 0.00 0.42 0.00 2 35 0.00 0.58 0.00 0.01 0.00 0.00 0.00 -0.74 0.00 3 35 0.50 -0.29 0.00 -0.55 0.32 0.00 0.32 -0.18 0.00 4 35 -0.50 -0.29 0.00 -0.55 -0.32 0.00 -0.32 -0.18 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 81 and mass 204.97450 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: 441.72951 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 2970.782872970.782875941.56574 X -0.52573 0.85065 0.00000 Y 0.85065 0.52573 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) 0.02916 0.02916 0.01458 Rotational constants (GHZ): 0.60750 0.60750 0.30375 Zero-point vibrational energy 4376.3 (Joules/Mol) 1.04596 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.80 66.80 75.02 237.78 303.14 (Kelvin) 303.14 Zero-point correction= 0.001667 (Hartree/Particle) Thermal correction to Energy= 0.008720 Thermal correction to Enthalpy= 0.009664 Thermal correction to Gibbs Free Energy= -0.035065 Sum of electronic and zero-point Energies= -91.216462 Sum of electronic and thermal Energies= -91.209408 Sum of electronic and thermal Enthalpies= -91.208464 Sum of electronic and thermal Free Energies= -91.253193 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.472 17.430 94.140 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.146 Rotational 0.889 2.981 28.767 Vibrational 3.694 11.469 21.226 Vibration 1 0.595 1.979 4.964 Vibration 2 0.595 1.979 4.964 Vibration 3 0.596 1.977 4.734 Vibration 4 0.624 1.885 2.489 Vibration 5 0.643 1.825 2.038 Vibration 6 0.643 1.825 2.038 Q Log10(Q) Ln(Q) Total Bot 0.134450D+17 16.128561 37.137385 Total V=0 0.785699D+17 16.895256 38.902765 Vib (Bot) 0.852816D+02 1.930855 4.445958 Vib (Bot) 1 0.445395D+01 0.648745 1.493791 Vib (Bot) 2 0.445392D+01 0.648743 1.493785 Vib (Bot) 3 0.396356D+01 0.598085 1.377142 Vib (Bot) 4 0.122124D+01 0.086802 0.199870 Vib (Bot) 5 0.942410D+00 -0.025760 -0.059315 Vib (Bot) 6 0.942410D+00 -0.025760 -0.059315 Vib (V=0) 0.498368D+03 2.697550 6.211338 Vib (V=0) 1 0.498193D+01 0.697397 1.605817 Vib (V=0) 2 0.498190D+01 0.697395 1.605811 Vib (V=0) 3 0.449497D+01 0.652727 1.502959 Vib (V=0) 4 0.181963D+01 0.259984 0.598636 Vib (V=0) 5 0.156683D+01 0.195023 0.449058 Vib (V=0) 6 0.156683D+01 0.195023 0.449057 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.364913D+09 8.562190 19.715171 Rotational 0.432033D+06 5.635516 12.976256 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 81 0.000000000 0.000000000 0.000000000 2 35 0.000000000 0.000000000 0.000001755 3 35 0.000001520 0.000000000 -0.000000877 4 35 -0.000001520 0.000000000 -0.000000877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001755 RMS 0.000000877 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Tl 2 Br 1 0.000002( 1) 3 Br 1 0.000002( 2) 2 0.000000( 4) 4 Br 1 0.000002( 3) 3 0.000000( 5) 2 0.000000( 6) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000001755 RMS 0.000001241 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: B1 B2 B3 A1 A2 B1 0.08410 B2 -0.00126 0.08410 B3 -0.00126 -0.00126 0.08410 A1 0.00000 0.00775 -0.00775 0.07788 A2 -0.00775 0.00775 0.00000 0.03894 0.07875 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.02423 Eigenvalues --- 0.02423 0.03810 0.08047 0.08157 0.08663 Eigenvalues --- 0.12216 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 5.00957 0.00000 0.00000 0.00002 0.00002 5.00960 B2 5.00957 0.00000 0.00000 0.00002 0.00002 5.00960 B3 5.00957 0.00000 0.00000 0.00002 0.00002 5.00960 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000022 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-5.661423D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.651 -DE/DX = 0.0 ! ! B2 2.651 -DE/DX = 0.0 ! ! B3 2.651 -DE/DX = 0.0 ! ! A1 120.0 -DE/DX = 0.0 ! ! A2 120.0 -DE/DX = 0.0 ! ! D1 -180.0 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|LANL2DZ|Br3Tl1|PCUSER|01-Dec-2010|1||# freq b 3lyp/lanl2dz geom=connectivity||DFT B3LYP LanL2DZ TlBr3 Opt||0,1|Tl|Br ,1,B1|Br,1,B2,2,A1|Br,1,B3,3,A2,2,D1,0||B1=2.65095281|B2=2.65095281|B3 =2.65095281|A1=120.|A2=120.|D1=-180.||Version=IA32W-G03RevE.01|State=1 -A1'|HF=-91.2181285|RMSD=5.386e-010|RMSF=8.773e-007|ZeroPoint=0.001666 8|Thermal=0.00872|Dipole=0.,0.,0.|DipoleDeriv=1.7586885,0.,0.,0.,0.811 6981,0.,0.,0.,1.7585665,-0.3705117,0.,0.,0.,-0.2705688,0.,0.,0.,-0.801 8618,-0.6940564,0.,0.1867753,0.,-0.2705667,0.,0.1868043,0.,-0.4783508, -0.6940564,0.,-0.1867753,0.,-0.2705667,0.,-0.1868043,0.,-0.4783508|Pol ar=116.678178,0.,27.7982667,0.,0.,116.6804075|PG=D03H [O(Tl1),3C2(Br1) ]|NImag=0||0.12709073,0.,0.01130449,0.,0.,0.12709067,-0.00204477,0.,0. ,0.00313767,0.,-0.00376828,0.,0.,0.00128694,0.,0.,-0.08268263,0.,0.,0. 08409908,-0.06252307,0.,0.03491718,-0.00054645,0.,-0.00186700,0.063858 73,0.,-0.00376819,0.,0.,0.00124067,0.,0.,0.00128694,0.03491713,0.,-0.0 2220412,0.00214721,0.,-0.00070823,-0.03505732,0.,0.02337802,-0.0625230 7,0.,-0.03491718,-0.00054645,0.,0.00186700,-0.00078912,0.,-0.00200711, 0.06385873,0.,-0.00376819,0.,0.,0.00124067,0.,0.,0.00124067,0.,0.,0.00 128694,-0.03491713,0.,-0.02220412,-0.00214721,0.,-0.00070823,0.0020071 1,0.,-0.00046556,0.03505732,0.,0.02337802||0.,0.,0.,0.,0.,-0.00000175, -0.00000152,0.,0.00000088,0.00000152,0.,0.00000088|||@ Luck is a matter of preparation meeting opportunity. -- Oprah Winfrey Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 01 15:18:28 2010.