Entering Link 1 = C:\G09W\l1.exe PID= 840. 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 22-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\mc1210\Desktop\lab\mengchen_bh3_freq.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_frequncy_two ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: B 0. 0. 0. H 0. 1.19349 0. H 1.03359 -0.59675 0. H -1.03359 -0.59675 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 1.193490 0.000000 3 1 0 1.033593 -0.596745 0.000000 4 1 0 -1.033593 -0.596745 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.193490 0.000000 3 H 1.193490 2.067185 0.000000 4 H 1.193490 2.067185 2.067186 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 1.193490 0.000000 3 1 0 1.033593 -0.596745 0.000000 4 1 0 -1.033593 -0.596745 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.6946690 234.6946690 117.3473345 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 7.4187634084 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) = -26.6153218079 A.U. after 9 cycles Convg = 0.1287D-08 -V/T = 2.0114 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= 8.61D+00 2.15D+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= 6.53D-02 1.44D-01. 9 vectors produced by pass 2 Test12= 1.16D-15 1.11D-08 XBig12= 9.68D-05 4.84D-03. 8 vectors produced by pass 3 Test12= 1.16D-15 1.11D-08 XBig12= 9.99D-07 5.58D-04. 7 vectors produced by pass 4 Test12= 1.16D-15 1.11D-08 XBig12= 2.76D-10 8.09D-06. 3 vectors produced by pass 5 Test12= 1.16D-15 1.11D-08 XBig12= 8.86D-14 1.09D-07. Inverted reduced A of dimension 45 with in-core refinement. Isotropic polarizability for W= 0.000000 13.33 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 -- -6.77177 -0.51236 -0.35068 -0.35068 Alpha virt. eigenvalues -- -0.06610 0.16788 0.17901 0.17901 0.38130 Alpha virt. eigenvalues -- 0.38130 0.44405 0.47414 0.90278 0.90278 Alpha virt. eigenvalues -- 0.91222 1.17087 1.17087 1.57509 1.61941 Alpha virt. eigenvalues -- 1.61941 2.00620 2.21132 2.39118 2.39118 Alpha virt. eigenvalues -- 2.55015 2.55015 2.99930 3.24224 3.24224 Alpha virt. eigenvalues -- 3.46367 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673407 0.410614 0.410614 0.410614 2 H 0.410614 0.671738 -0.025384 -0.025384 3 H 0.410614 -0.025384 0.671738 -0.025384 4 H 0.410614 -0.025384 -0.025384 0.671738 Mulliken atomic charges: 1 1 B 0.094751 2 H -0.031584 3 H -0.031584 4 H -0.031584 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 0.514059 2 H -0.171345 3 H -0.171351 4 H -0.171351 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): = 33.8643 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= -9.0209 YY= -9.0209 ZZ= -6.9815 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6798 YY= -0.6798 ZZ= 1.3596 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.1145 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.1145 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5715 YYYY= -22.5715 ZZZZ= -6.6294 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5238 XXZZ= -5.0988 YYZZ= -5.0988 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.418763408437D+00 E-N=-7.540742334707D+01 KE= 2.631440909946D+01 Symmetry A1 KE= 2.485910096402D+01 Symmetry A2 KE= 5.891367360566D-34 Symmetry B1 KE= 1.455308135436D+00 Symmetry B2 KE= 3.766612374932D-33 Exact polarizability: 15.898 0.000 15.898 0.000 0.000 8.191 Approx polarizability: 18.769 0.000 18.769 0.000 0.000 10.601 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 --- -0.1361 -0.0620 -0.0053 80.9155 81.5239 81.5240 Low frequencies --- 1165.0728 1214.5800 1214.5827 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 -- 1165.0728 1214.5800 1214.5827 Red. masses -- 1.2531 1.1072 1.1072 Frc consts -- 1.0022 0.9623 0.9623 IR Inten -- 92.3352 14.1524 14.1561 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 -- 2575.0006 2707.4682 2707.4694 Red. masses -- 1.0078 1.1273 1.1273 Frc consts -- 3.9372 4.8689 4.8689 IR Inten -- 0.0000 126.5836 126.5740 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 -- 7.68974 7.68974 15.37948 X -0.44763 0.89422 0.00000 Y 0.89422 0.44763 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 11.26355 11.26355 5.63178 Rotational constants (GHZ): 234.69467 234.69467 117.34733 Zero-point vibrational energy 69288.7 (Joules/Mol) 16.56041 (Kcal/Mol) Vibrational temperatures: 1676.28 1747.51 1747.51 3704.85 3895.44 (Kelvin) 3895.44 Zero-point correction= 0.026391 (Hartree/Particle) Thermal correction to Energy= 0.029274 Thermal correction to Enthalpy= 0.030218 Thermal correction to Gibbs Free Energy= 0.008837 Sum of electronic and zero-point Energies= -26.588931 Sum of electronic and thermal Energies= -26.586048 Sum of electronic and thermal Enthalpies= -26.585103 Sum of electronic and thermal Free Energies= -26.606485 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.370 6.584 45.002 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 11.012 Vibrational 16.592 0.623 0.126 Q Log10(Q) Ln(Q) Total Bot 0.861895D-04 -4.064546 -9.358963 Total V=0 0.118660D+09 8.074303 18.591769 Vib (Bot) 0.733172D-12 -12.134794 -27.941397 Vib (V=0) 0.100938D+01 0.004054 0.009335 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.568955D+02 1.755078 4.041216 ***** 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 -0.000554471 0.000000000 3 1 -0.000480186 0.000277236 0.000000000 4 1 0.000480186 0.000277236 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554471 RMS 0.000277236 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 0.41712 Y1 0.00000 0.41712 Z1 0.00000 0.00000 0.12184 X2 -0.04049 0.00000 0.00000 0.03360 Y2 0.00000 -0.23759 0.00000 0.00000 0.24922 Z2 0.00000 0.00000 -0.04062 0.00000 0.00000 X3 -0.18832 0.08535 0.00000 0.00344 -0.00124 Y3 0.08535 -0.08976 0.00000 0.01727 -0.00581 Z3 0.00000 0.00000 -0.04061 0.00000 0.00000 X4 -0.18832 -0.08535 0.00000 0.00344 0.00124 Y4 -0.08535 -0.08976 0.00000 -0.01727 -0.00581 Z4 0.00000 0.00000 -0.04061 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.01371 X3 0.00000 0.19531 Y3 0.00000 -0.09337 0.08750 Z3 0.01345 0.00000 0.00000 0.01371 X4 0.00000 -0.01044 -0.00925 0.00000 0.19531 Y4 0.00000 0.00925 0.00807 0.00000 0.09337 Z4 0.01345 0.00000 0.00000 0.01345 0.00000 Y4 Z4 Y4 0.08750 Z4 0.00000 0.01371 ITU= 0 Eigenvalues --- 0.07559 0.07559 0.13919 0.25289 0.55952 Eigenvalues --- 0.55953 Angle between quadratic step and forces= 0.00 degrees. ClnCor: largest displacement from symmetrization is 3.22D-09 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.42D-16 for atom 4. 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 2.25537 -0.00055 0.00000 -0.00219 -0.00219 2.25318 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 1.95321 -0.00048 0.00000 -0.00190 -0.00190 1.95131 Y3 -1.12768 0.00028 0.00000 0.00110 0.00110 -1.12659 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -1.95321 0.00048 0.00000 0.00190 0.00190 -1.95131 Y4 -1.12768 0.00028 0.00000 0.00110 0.00110 -1.12659 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000554 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.002193 0.001800 NO RMS Displacement 0.001096 0.001200 YES Predicted change in Energy=-1.823552D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP77|Freq|RB3LYP|6-31G(d,p)|B1H3|MC1210|22-Jan-2013|0|| # freq b3lyp/6-31g(d,p) geom=connectivity||BH3_frequncy_two||0,1|B,0., 0.,0.|H,0.0000001704,1.19349,0.|H,1.033592574,-0.5967451476,0.|H,-1.03 35927444,-0.5967448524,0.||Version=EM64W-G09RevC.01|State=1-A1'|HF=-26 .6153218|RMSD=1.287e-009|RMSF=2.772e-004|ZeroPoint=0.0263907|Thermal=0 .0292742|Dipole=0.,0.,0.|DipoleDeriv=0.5341132,0.,0.,0.,0.5340612,0.,0 .,0.,0.474003,-0.0880233,0.,0.,0.,-0.2680217,0.,0.,0.,-0.1579901,-0.22 30335,0.077933,0.,0.0779252,-0.1330214,0.,0.,0.,-0.1579983,-0.2230335, -0.077933,0.,-0.0779252,-0.1330213,0.,0.,0.,-0.1579983|Polar=15.898074 9,0.,15.8981675,0.,0.,8.1910506|PG=D03H [O(B1),3C2(H1)]|NImag=0||0.417 11561,0.,0.41711546,0.,0.,0.12184246,-0.04048538,-0.00000003,0.,0.0335 9859,-0.00000003,-0.23759487,0.,0.00000003,0.24922004,0.,0.,-0.0406167 2,0.,0.,0.01370789,-0.18831628,0.08535127,0.,0.00344273,-0.00123680,0. ,0.19531465,0.08535094,-0.08976155,0.,0.01726632,-0.00581192,0.,-0.093 36684,0.08750398,0.,0.,-0.04061480,0.,0.,0.01345441,0.,0.,0.01370789,- 0.18831633,-0.08535125,0.,0.00344273,0.00123680,0.,-0.01043925,-0.0092 5156,0.,0.19531471,-0.08535092,-0.08976150,0.,-0.01726632,-0.00581192, 0.,0.00925156,0.00807005,0.,0.09336681,0.08750393,0.,0.,-0.04061480,0. ,0.,0.01345441,0.,0.,0.01345441,0.,0.,0.01370789||0.,0.,0.,0.,0.000554 47,0.,0.00048019,-0.00027724,0.,-0.00048019,-0.00027724,0.|||@ IT IS UNWORTHY OF EXCELLENT MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE IF A MACHINE WERE USED. -- G.W. VON LEIBNIZ Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 22 20:53:06 2013.