Entering Link 1 = C:\G09W\l1.exe PID= 2296. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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: EM64W-G09RevC.01 23-Sep-2011 20-Nov-2012 ****************************************** %chk=H:\3rdyrlab\BBH3 Fre\XLBH3_frequency.chk ----------------------------------------- # 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; ------------- BH3 Frequency ------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: B 0. 0. 0. H 0. 1.19143 0. H -1.03181 -0.59572 0. H 1.03181 -0.59572 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 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.191433 0.000000 3 1 0 -1.031811 -0.595717 0.000000 4 1 0 1.031811 -0.595717 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.191433 0.000000 3 H 1.191433 2.063623 0.000000 4 H 1.191433 2.063623 2.063622 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] 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 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.191433 0.000000 3 1 0 1.031811 -0.595717 0.000000 4 1 0 -1.031811 -0.595717 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.5057162 235.5057162 117.7528581 Standard basis: 6-31G(d,p) (6D, 7F) There are 15 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 5 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. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4315710673 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 15 2 8 5 NBsUse= 30 1.00D-06 NBFU= 15 2 8 5 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+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 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') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A1') (E') (E') (A2') (A2") (E") (E") (E') (E') (A1') (E') (E') (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=1020667. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.6153225233 A.U. after 9 cycles Convg = 0.1346D-08 -V/T = 2.0112 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 4 NBE= 4 NFC= 0 NFV= 0 NROrb= 30 NOA= 4 NOB= 4 NVA= 26 NVB= 26 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=929963. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4. 9 vectors produced by pass 0 Test12= 1.16D-15 1.11D-08 XBig12= 8.56D+00 2.14D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.16D-15 1.11D-08 XBig12= 6.50D-02 1.44D-01. 9 vectors produced by pass 2 Test12= 1.16D-15 1.11D-08 XBig12= 9.88D-05 4.89D-03. 8 vectors produced by pass 3 Test12= 1.16D-15 1.11D-08 XBig12= 9.72D-07 5.47D-04. 7 vectors produced by pass 4 Test12= 1.16D-15 1.11D-08 XBig12= 2.66D-10 7.93D-06. 3 vectors produced by pass 5 Test12= 1.16D-15 1.11D-08 XBig12= 8.60D-14 1.07D-07. Inverted reduced A of dimension 45 with in-core refinement. Isotropic polarizability for W= 0.000000 13.29 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') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A1') (E') (E') (A2') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.77112 -0.51267 -0.35088 -0.35088 Alpha virt. eigenvalues -- -0.06602 0.16878 0.17950 0.17950 0.38103 Alpha virt. eigenvalues -- 0.38103 0.44421 0.47361 0.90367 0.90367 Alpha virt. eigenvalues -- 0.91361 1.17084 1.17084 1.57674 1.62154 Alpha virt. eigenvalues -- 1.62154 2.00617 2.21238 2.39322 2.39322 Alpha virt. eigenvalues -- 2.55366 2.55366 3.00375 3.24690 3.24690 Alpha virt. eigenvalues -- 3.46191 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.672723 0.410967 0.410967 0.410967 2 H 0.410967 0.671392 -0.025450 -0.025450 3 H 0.410967 -0.025450 0.671392 -0.025450 4 H 0.410967 -0.025450 -0.025450 0.671392 Mulliken atomic charges: 1 1 B 0.094377 2 H -0.031459 3 H -0.031459 4 H -0.031459 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 B 0.513390 2 H -0.171122 3 H -0.171128 4 H -0.171128 Sum of APT charges= 0.00001 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.000012 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of APT charges= 0.00001 Electronic spatial extent (au): = 33.7963 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= -9.0141 YY= -9.0141 ZZ= -6.9743 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6799 YY= -0.6799 ZZ= 1.3598 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.1127 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.1127 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5056 YYYY= -22.5056 ZZZZ= -6.6171 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5019 XXZZ= -5.0842 YYZZ= -5.0842 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.431571067269D+00 E-N=-7.543806663102D+01 KE= 2.632062086455D+01 Symmetry A1 KE= 2.486315160632D+01 Symmetry A2 KE= 5.932516110454D-34 Symmetry B1 KE= 1.457469258232D+00 Symmetry B2 KE= 3.780309230337D-33 Exact polarizability: 15.847 0.000 15.847 0.000 0.000 8.179 Approx polarizability: 18.700 0.000 18.700 0.000 0.000 10.587 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 --- -70.3431 -69.5542 -69.5540 -0.0055 0.0695 0.1595 Low frequencies --- 1161.4019 1212.1084 1212.1111 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 A2" E' E' Frequencies -- 1161.4019 1212.1084 1212.1111 Red. masses -- 1.2531 1.1072 1.1072 Frc consts -- 0.9959 0.9584 0.9584 IR Inten -- 92.7103 13.9813 13.9849 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.16 0.00 0.10 0.00 -0.10 0.00 0.00 2 1 0.00 0.00 -0.57 0.00 0.08 0.00 0.81 0.00 0.00 3 1 0.00 0.00 -0.57 -0.39 -0.59 0.00 0.14 0.39 0.00 4 1 0.00 0.00 -0.57 0.39 -0.59 0.00 0.14 -0.39 0.00 4 5 6 A1' E' E' Frequencies -- 2587.8127 2721.5176 2721.5188 Red. masses -- 1.0078 1.1273 1.1273 Frc consts -- 3.9765 4.9196 4.9196 IR Inten -- 0.0000 126.1376 126.1280 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.11 0.00 2 1 0.00 0.58 0.00 0.02 0.00 0.00 0.00 -0.81 0.00 3 1 0.50 -0.29 0.00 -0.60 0.36 0.00 0.36 -0.19 0.00 4 1 -0.50 -0.29 0.00 -0.60 -0.36 0.00 -0.36 -0.19 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 14.03278 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7.66326 7.66326 15.32652 X -0.47744 0.87866 0.00000 Y 0.87866 0.47744 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 11.30248 11.30248 5.65124 Rotational constants (GHZ): 235.50572 235.50572 117.75286 Zero-point vibrational energy 69481.9 (Joules/Mol) 16.60658 (Kcal/Mol) Vibrational temperatures: 1671.00 1743.95 1743.96 3723.28 3915.65 (Kelvin) 3915.65 Zero-point correction= 0.026464 (Hartree/Particle) Thermal correction to Energy= 0.029348 Thermal correction to Enthalpy= 0.030293 Thermal correction to Gibbs Free Energy= 0.008915 Sum of electronic and zero-point Energies= -26.588858 Sum of electronic and thermal Energies= -26.585974 Sum of electronic and thermal Enthalpies= -26.585030 Sum of electronic and thermal Free Energies= -26.606408 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.416 6.590 44.993 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 11.001 Vibrational 16.639 0.628 0.127 Q Log10(Q) Ln(Q) Total Bot 0.793270D-04 -4.100579 -9.441931 Total V=0 0.118063D+09 8.072113 18.586727 Vib (Bot) 0.678297D-12 -12.168580 -28.019191 Vib (V=0) 0.100951D+01 0.004112 0.009468 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.566018D+02 1.752830 4.036041 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 1 0.000000000 0.000433378 0.000000000 3 1 -0.000375317 -0.000216689 0.000000000 4 1 0.000375317 -0.000216689 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433378 RMS 0.000216689 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 0.42057 Y1 0.00000 0.42057 Z1 0.00000 0.00000 0.12108 X2 -0.04025 0.00000 0.00000 0.03332 Y2 0.00000 -0.24013 0.00000 0.00000 0.25177 Z2 0.00000 0.00000 -0.04036 0.00000 0.00000 X3 -0.19016 -0.08655 0.00000 0.00347 0.00126 Y3 -0.08655 -0.09022 0.00000 -0.01734 -0.00582 Z3 0.00000 0.00000 -0.04036 0.00000 0.00000 X4 -0.19016 0.08655 0.00000 0.00347 -0.00126 Y4 0.08655 -0.09022 0.00000 0.01734 -0.00582 Z4 0.00000 0.00000 -0.04036 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.01333 X3 0.00000 0.19716 Y3 0.00000 0.09459 0.08793 Z3 0.01352 0.00000 0.00000 0.01333 X4 0.00000 -0.01046 0.00930 0.00000 0.19716 Y4 0.00000 -0.00930 0.00811 0.00000 -0.09459 Z4 0.01352 0.00000 0.00000 0.01352 0.00000 Y4 Z4 Y4 0.08793 Z4 0.00000 0.01333 ITU= 0 Eigenvalues --- 0.07533 0.07534 0.13831 0.25541 0.56494 Eigenvalues --- 0.56494 Angle between quadratic step and forces= 0.00 degrees. ClnCor: largest displacement from symmetrization is 2.53D-09 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.14D-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 2.25148 0.00043 0.00000 0.00170 0.00170 2.25318 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -1.94984 -0.00038 0.00000 -0.00147 -0.00147 -1.95131 Y3 -1.12574 -0.00022 0.00000 -0.00085 -0.00085 -1.12659 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 1.94984 0.00038 0.00000 0.00147 0.00147 1.95131 Y4 -1.12574 -0.00022 0.00000 -0.00085 -0.00085 -1.12659 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000433 0.000450 YES RMS Force 0.000217 0.000300 YES Maximum Displacement 0.001697 0.001800 YES RMS Displacement 0.000848 0.001200 YES Predicted change in Energy=-1.103020D-06 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-143|Freq|RB3LYP|6-31G(d,p)|B1H3|XL4810|20-Nov-2012|0||# freq b3lyp/6-31g(d,p) geom=connectivity||BH3 Frequency||0,1|B,0.,-0.00 0000125,0.|H,-0.0000000941,1.191433,0.|H,-1.0318113061,-0.595716769,0. |H,1.0318114002,-0.595716606,0.||Version=EM64W-G09RevC.01|State=1-A1'| HF=-26.6153225|RMSD=1.346e-009|RMSF=2.167e-004|ZeroPoint=0.0264643|The rmal=0.0293484|Dipole=0.,0.,0.|DipoleDeriv=0.5326289,0.,0.,0.,0.532577 ,0.,0.,0.,0.4749648,-0.0874644,0.,0.,0.,-0.2675912,0.,0.,0.,-0.1583107 ,-0.2225709,-0.0779886,0.,-0.0779807,-0.1324945,0.,0.,0.,-0.1583189,-0 .2225709,0.0779885,0.,0.0779807,-0.1324945,0.,0.,0.,-0.1583189|Polar=1 5.8469094,0.,15.8470027,0.,0.,8.1789375|PG=D03H [O(B1),3C2(H1)]|NImag= 0||0.42057269,0.,0.42057258,0.,0.,0.12107576,-0.04025281,0.00000002,0. ,0.03331708,0.00000002,-0.24013221,0.,-0.00000002,0.25177223,0.,0.,-0. 04036118,0.,0.,0.01333072,-0.19016114,-0.08655068,0.,0.00346719,0.0012 5805,0.,0.19715843,-0.08655034,-0.09022143,0.,-0.01734280,-0.00581934, 0.,0.09459386,0.08793088,0.,0.,-0.04035923,0.,0.,0.01351523,0.,0.,0.01 333072,-0.19016117,0.08655066,0.,0.00346719,-0.00125805,0.,-0.01046261 ,0.00930042,0.,0.19715846,0.08655032,-0.09022141,0.,0.01734280,-0.0058 1934,0.,-0.00930043,0.00811046,0.,-0.09459385,0.08793085,0.,0.,-0.0403 5923,0.,0.,0.01351523,0.,0.,0.01351523,0.,0.,0.01333072||0.,0.,0.,0.,- 0.00043338,0.,0.00037532,0.00021669,0.,-0.00037532,0.00021669,0.|||@ Not by the face shall a man be known, but by the mask. -- Karen Blixen Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 20 12:44:07 2012.