Entering Link 1 = C:\G03W\l1.exe PID= 2244. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 09-Feb-2010 ****************************************** %chk=xuezheng_bcl3_opt.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. -------------------------------------- # freq b3lyp/lanl2mb 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=2,11=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; -------------- BCl3 frequency -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B Cl 1 B1 Cl 1 B2 2 A1 Cl 1 B3 2 A2 3 D1 0 Variables: B1 1.86592 B2 1.86592 B3 1.86592 A1 120. A2 120. D1 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.8659 calculate D2E/DX2 analytically ! ! B2 1.8659 calculate D2E/DX2 analytically ! ! B3 1.8659 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 5 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 1.865922 3 17 0 1.615936 0.000000 -0.932961 4 17 0 -1.615936 0.000000 -0.932961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Cl 1.865922 0.000000 3 Cl 1.865922 3.231872 0.000000 4 Cl 1.865922 3.231872 3.231872 0.000000 Stoichiometry BCl3 Framework group D3H[O(B),3C2(Cl)] 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 5 0 0.000000 0.000000 0.000000 2 17 0 0.000000 1.865922 0.000000 3 17 0 1.615936 -0.932961 0.000000 4 17 0 -1.615936 -0.932961 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7673085 2.7673085 1.3836543 Standard basis: LANL2MB (5D, 7F) There are 8 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 3 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. 17 basis functions, 51 primitive gaussians, 17 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 53.8474467902 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= 36 NPrTT= 324 LenC2= 37 LenP2D= 312. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 17 RedAO= T NBF= 8 1 5 3 NBsUse= 17 1.00D-06 NBFU= 8 1 5 3 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.63D-01 ExpMax= 4.88D+01 ExpMxC= 4.88D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (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= 1716221. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -69.4392811217 A.U. after 9 cycles Convg = 0.5061D-08 -V/T = 2.7049 S**2 = 0.0000 Range of M.O.s used for correlation: 1 17 NBasis= 17 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 17 NOA= 13 NOB= 13 NVA= 4 NVB= 4 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 36 NPrTT= 324 LenC2= 37 LenP2D= 312. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 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=1. FoFDir/FoFCou used for L=0 through L=1. 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= 812081. 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. 8 vectors were produced by pass 3. 5 vectors were produced by pass 4. 1 vectors were produced by pass 5. Inv2: IOpt= 1 Iter= 1 AM= 7.32D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 22.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.87183 -0.90308 -0.86223 -0.86223 -0.53755 Alpha occ. eigenvalues -- -0.46283 -0.46283 -0.41963 -0.36777 -0.36777 Alpha occ. eigenvalues -- -0.36551 -0.36551 -0.34594 Alpha virt. eigenvalues -- -0.09834 -0.00665 0.11512 0.11512 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.456115 0.326581 0.326581 0.326581 2 Cl 0.326581 6.930859 -0.034696 -0.034696 3 Cl 0.326581 -0.034696 6.930859 -0.034696 4 Cl 0.326581 -0.034696 -0.034696 6.930859 Mulliken atomic charges: 1 1 B 0.564142 2 Cl -0.188047 3 Cl -0.188047 4 Cl -0.188047 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.564142 2 Cl -0.188047 3 Cl -0.188047 4 Cl -0.188047 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 B 1.305225 2 Cl -0.435073 3 Cl -0.435074 4 Cl -0.435074 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 B 1.305225 2 Cl -0.435073 3 Cl -0.435074 4 Cl -0.435074 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 358.7535 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= -45.5980 YY= -45.5980 ZZ= -40.1536 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8148 YY= -1.8148 ZZ= 3.6296 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.9636 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.9636 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -420.9926 YYYY= -420.9926 ZZZZ= -44.3429 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -140.3309 XXZZ= -77.4578 YYZZ= -77.4578 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.384744679020D+01 E-N=-2.535527018286D+02 KE= 4.072880368345D+01 Symmetry A1 KE= 2.895627997919D+01 Symmetry A2 KE= 1.822056835670D+00 Symmetry B1 KE= 6.546967380008D+00 Symmetry B2 KE= 3.403499488578D+00 Exact polarizability: 31.876 0.000 31.876 0.000 0.000 5.095 Approx polarizability: 52.689 0.000 52.689 0.000 0.000 5.594 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 36 NPrTT= 324 LenC2= 37 LenP2D= 324. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Full mass-weighted force constant matrix: Low frequencies --- -8.7725 -4.0872 -4.0872 -0.0022 0.0050 0.0093 Low frequencies --- 214.1314 214.1321 376.9406 Diagonal vibrational polarizability: 10.1965090 10.1966469 8.2911419 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 -- 214.1314 214.1321 376.9406 Red. masses -- 31.0005 31.0005 11.7756 Frc consts -- 0.8375 0.8375 0.9858 IR Inten -- 3.9341 3.9343 43.7751 Atom AN X Y Z X Y Z X Y Z 1 5 -0.41 0.00 0.00 0.00 0.41 0.00 0.00 0.00 0.98 2 17 0.57 0.00 0.00 0.00 0.48 0.00 0.00 0.00 -0.10 3 17 -0.22 0.46 0.00 -0.46 -0.31 0.00 0.00 0.00 -0.10 4 17 -0.22 -0.46 0.00 0.46 -0.31 0.00 0.00 0.00 -0.10 4 5 6 A1' E' E' Frequencies -- 417.3773 939.4693 939.4699 Red. masses -- 34.9689 12.3061 12.3061 Frc consts -- 3.5891 6.3993 6.3993 IR Inten -- 0.0000 258.6856 258.6884 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.97 0.00 0.00 0.00 0.97 0.00 2 17 0.00 0.58 0.00 -0.01 0.00 0.00 0.00 -0.19 0.00 3 17 0.50 -0.29 0.00 -0.15 0.08 0.00 0.08 -0.06 0.00 4 17 -0.50 -0.29 0.00 -0.15 -0.08 0.00 -0.08 -0.06 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 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: 115.91586 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 652.16480 652.164801304.32959 X -0.47186 0.88167 0.00000 Y 0.88167 0.47186 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) 0.13281 0.13281 0.06640 Rotational constants (GHZ): 2.76731 2.76731 1.38365 Zero-point vibrational energy 18551.2 (Joules/Mol) 4.43385 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 308.09 308.09 542.33 600.51 1351.69 (Kelvin) 1351.69 Zero-point correction= 0.007066 (Hartree/Particle) Thermal correction to Energy= 0.011694 Thermal correction to Enthalpy= 0.012639 Thermal correction to Gibbs Free Energy= -0.020912 Sum of electronic and zero-point Energies= -69.432215 Sum of electronic and thermal Energies= -69.427587 Sum of electronic and thermal Enthalpies= -69.426642 Sum of electronic and thermal Free Energies= -69.460193 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.338 13.449 70.613 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.158 Rotational 0.889 2.981 24.248 Vibrational 5.561 7.487 6.207 Vibration 1 0.644 1.819 2.008 Vibration 2 0.644 1.819 2.008 Vibration 3 0.747 1.519 1.051 Vibration 4 0.780 1.432 0.901 Q Log10(Q) Ln(Q) Total Bot 0.415726D+10 9.618808 22.148123 Total V=0 0.739326D+13 12.868836 29.631590 Vib (Bot) 0.190718D-02 -2.719608 -6.262129 Vib (Bot) 1 0.925995D+00 -0.033391 -0.076887 Vib (Bot) 2 0.925992D+00 -0.033393 -0.076890 Vib (Bot) 3 0.480689D+00 -0.318135 -0.732534 Vib (Bot) 4 0.421539D+00 -0.375162 -0.863844 Vib (V=0) 0.339172D+01 0.530420 1.221338 Vib (V=0) 1 0.155236D+01 0.190993 0.439778 Vib (V=0) 2 0.155236D+01 0.190992 0.439776 Vib (V=0) 3 0.119359D+01 0.076854 0.176963 Vib (V=0) 4 0.115398D+01 0.062200 0.143220 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.490534D+08 7.690669 17.708421 Rotational 0.444371D+05 4.647746 10.701831 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 17 0.000000000 0.000000000 0.000118204 3 17 0.000102368 0.000000000 -0.000059102 4 17 -0.000102368 0.000000000 -0.000059102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118204 RMS 0.000059102 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 B 2 Cl 1 0.000118( 1) 3 Cl 1 0.000118( 2) 2 0.000000( 4) 4 Cl 1 0.000118( 3) 2 0.000000( 5) 3 0.000000( 6) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000118204 RMS 0.000083583 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 0.21184 B2 0.00935 0.21184 B3 0.00935 0.00935 0.21184 A1 0.02906 0.00000 -0.02906 0.28387 A2 0.02906 -0.02906 0.00000 0.14236 0.28387 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.05568 Eigenvalues --- 0.05568 0.12988 0.19169 0.21412 0.23053 Eigenvalues --- 0.43703 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 3.52608 0.00012 0.00000 0.00051 0.00051 3.52659 B2 3.52608 0.00012 0.00000 0.00051 0.00051 3.52659 B3 3.52608 0.00012 0.00000 0.00051 0.00051 3.52659 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 0.000118 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.000513 0.001800 YES RMS Displacement 0.000363 0.001200 YES Predicted change in Energy=-9.091304D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.8659 -DE/DX = 0.0001 ! ! B2 1.8659 -DE/DX = 0.0001 ! ! B3 1.8659 -DE/DX = 0.0001 ! ! 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|LANL2MB|B1Cl3|PCUSER|09-Feb-2010|1||# freq b3 lyp/lanl2mb geom=connectivity||BCl3 frequency||0,1|B|Cl,1,B1|Cl,1,B2,2 ,A1|Cl,1,B3,2,A2,3,D1,0||B1=1.865922|B2=1.865922|B3=1.865922|A1=120.|A 2=120.|D1=180.||Version=IA32W-G03RevE.01|State=1-A1'|HF=-69.4392811|RM SD=5.061e-009|RMSF=5.910e-005|ZeroPoint=0.0070658|Thermal=0.0116944|Di pole=0.,0.,0.|DipoleDeriv=1.6233925,0.,0.,0.,0.6688791,0.,0.,0.,1.6234 027,-0.3024886,0.,0.,0.,-0.222961,0.,0.,0.,-0.7797684,-0.6604502,0.,0. 2066659,0.,-0.22296,0.,0.2066665,0.,-0.4218129,-0.6604502,0.,-0.206665 9,0.,-0.22296,0.,-0.2066665,0.,-0.4218129|Polar=31.8761653,0.,5.094566 9,0.,0.,31.8758182|PG=D03H [O(B1),3C2(Cl1)]|NImag=0||0.31228883,0.,0.0 5357434,0.,0.,0.31228946,-0.01997249,0.,0.,0.02279815,0.,-0.01785819,0 .,0.,0.00593799,0.,0.,-0.18822016,0.,0.,0.21184003,-0.14615820,0.,0.07 285335,-0.00141244,0.,0.00397289,0.16457956,0.,-0.01785813,0.,0.,0.005 96010,0.,0.,0.00593799,0.07285357,0.,-0.06203453,0.01403679,0.,-0.0118 1033,-0.08185754,0.,0.07005862,-0.14615820,0.,-0.07285335,-0.00141244, 0.,-0.00397289,-0.01700928,0.,-0.00503195,0.16457956,0.,-0.01785813,0. ,0.,0.00596010,0.,0.,0.00596010,0.,0.,0.00593799,-0.07285357,0.,-0.062 03453,-0.01403679,0.,-0.01181033,0.00503195,0.,0.00378651,0.08185754,0 .,0.07005862||0.,0.,0.,0.,0.,-0.00011820,-0.00010237,0.,0.00005910,0.0 0010237,0.,0.00005910|||@ THERE'S NOTHING WRONG WITH FOLLOWING A TRAIN OF THOUGHT... AS LONG AS IT ULTIMATELY PULLS INTO THE STATION. Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 09 11:08:26 2010.