Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1628. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Jan-2014 ****************************************** %chk=\\ic.ac.uk\homes\jg2011\Desktop\3rdyearlab\JG_BH3_Freq.chk Default route: MaxDisk=10GB ----------------------------------------- # 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=-5,140=1/1,2,3; 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 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. H 0. 1.19274 0. H -1.03294 -0.59637 0. H 1.03294 -0.59637 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 1.192736 0.000000 3 1 0 -1.032940 -0.596368 0.000000 4 1 0 1.032940 -0.596368 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192736 0.000000 3 H 1.192736 2.065879 0.000000 4 H 1.192736 2.065879 2.065879 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 1.192736 0.000000 3 1 0 1.032940 -0.596368 0.000000 4 1 0 -1.032940 -0.596368 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.9914919 234.9914919 117.4957460 Standard basis: 6-31G(d,p) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. 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. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4234532540 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 4.20D-02 NBF= 15 2 8 5 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 15 2 8 5 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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'. Keep R1 ints in memory in symmetry-blocked form, NReq=991959. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.6153234070 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0113 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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 symmetry-blocked form, NReq=970043. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.16D-15 1.11D-08 XBig12= 8.59D+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= 6.52D-02 1.44D-01. 9 vectors produced by pass 2 Test12= 1.16D-15 1.11D-08 XBig12= 9.75D-05 4.86D-03. 8 vectors produced by pass 3 Test12= 1.16D-15 1.11D-08 XBig12= 9.89D-07 5.54D-04. 7 vectors produced by pass 4 Test12= 1.16D-15 1.11D-08 XBig12= 2.72D-10 8.03D-06. 3 vectors produced by pass 5 Test12= 1.16D-15 1.11D-08 XBig12= 8.76D-14 1.08D-07. InvSVY: IOpt=1 It= 1 EMax= 1.72D-16 Solved reduced A of dimension 45 with 9 vectors. Isotropic polarizability for W= 0.000000 13.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -- -6.77153 -0.51247 -0.35075 -0.35075 Alpha virt. eigenvalues -- -0.06607 0.16821 0.17919 0.17919 0.38120 Alpha virt. eigenvalues -- 0.38120 0.44410 0.47395 0.90311 0.90311 Alpha virt. eigenvalues -- 0.91273 1.17086 1.17086 1.57570 1.62019 Alpha virt. eigenvalues -- 1.62019 2.00619 2.21171 2.39193 2.39193 Alpha virt. eigenvalues -- 2.55143 2.55143 3.00093 3.24395 3.24395 Alpha virt. eigenvalues -- 3.46302 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673156 0.410743 0.410743 0.410743 2 H 0.410743 0.671611 -0.025408 -0.025408 3 H 0.410743 -0.025408 0.671611 -0.025408 4 H 0.410743 -0.025408 -0.025408 0.671611 Mulliken charges: 1 1 B 0.094614 2 H -0.031538 3 H -0.031538 4 H -0.031538 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 APT charges: 1 1 B 0.513814 2 H -0.171263 3 H -0.171269 4 H -0.171269 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.000012 Electronic spatial extent (au): = 33.8394 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= -9.0184 YY= -9.0184 ZZ= -6.9789 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6798 YY= -0.6798 ZZ= 1.3597 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.1139 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.1139 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5473 YYYY= -22.5473 ZZZZ= -6.6249 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5158 XXZZ= -5.0934 YYZZ= -5.0934 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.423453253977D+00 E-N=-7.541864577237D+01 KE= 2.631668265259D+01 Symmetry A1 KE= 2.486058322508D+01 Symmetry A2 KE= 5.906418698037D-34 Symmetry B1 KE= 1.456099427516D+00 Symmetry B2 KE= 3.771623057365D-33 Exact polarizability: 15.879 0.000 15.879 0.000 0.000 8.187 Approx polarizability: 18.743 0.000 18.743 0.000 0.000 10.596 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 --- -0.2240 -0.1026 -0.0055 48.4902 49.5396 49.5401 Low frequencies --- 1163.7367 1213.6810 1213.6837 Diagonal vibrational polarizability: 0.7198281 0.7197278 1.8375388 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 -- 1163.7367 1213.6810 1213.6837 Red. masses -- 1.2531 1.1072 1.1072 Frc consts -- 0.9999 0.9609 0.9609 IR Inten -- 92.4726 14.0897 14.0933 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 -- 2579.6910 2712.6114 2712.6126 Red. masses -- 1.0078 1.1273 1.1273 Frc consts -- 3.9516 4.8875 4.8875 IR Inten -- 0.0000 126.4202 126.4106 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 -- 7.68003 7.68003 15.36006 X -0.44721 0.89443 0.00000 Y 0.89443 0.44721 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 11.27780 11.27780 5.63890 Rotational constants (GHZ): 234.99149 234.99149 117.49575 Zero-point vibrational energy 69359.6 (Joules/Mol) 16.57734 (Kcal/Mol) Vibrational temperatures: 1674.36 1746.21 1746.22 3711.60 3902.84 (Kelvin) 3902.84 Zero-point correction= 0.026418 (Hartree/Particle) Thermal correction to Energy= 0.029301 Thermal correction to Enthalpy= 0.030246 Thermal correction to Gibbs Free Energy= 0.008865 Sum of electronic and zero-point Energies= -26.588906 Sum of electronic and thermal Energies= -26.586022 Sum of electronic and thermal Enthalpies= -26.585078 Sum of electronic and thermal Free Energies= -26.606458 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.387 6.586 44.999 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 11.008 Vibrational 16.609 0.625 0.126 Q Log10(Q) Ln(Q) Total Bot 0.836069D-04 -4.077758 -9.389385 Total V=0 0.118441D+09 8.073500 18.589921 Vib (Bot) 0.712552D-12 -12.147183 -27.969923 Vib (V=0) 0.100943D+01 0.004075 0.009383 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.567877D+02 1.754254 4.039320 ***** 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 -0.000193488 0.000000000 3 1 0.000167565 0.000096744 0.000000000 4 1 -0.000167565 0.000096744 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193488 RMS 0.000096744 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 0.41838 Y1 0.00000 0.41838 Z1 0.00000 0.00000 0.12156 X2 -0.04040 0.00000 0.00000 0.03350 Y2 0.00000 -0.23852 0.00000 0.00000 0.25015 Z2 0.00000 0.00000 -0.04052 0.00000 0.00000 X3 -0.18899 -0.08579 0.00000 0.00345 0.00124 Y3 -0.08579 -0.08993 0.00000 -0.01729 -0.00581 Z3 0.00000 0.00000 -0.04052 0.00000 0.00000 X4 -0.18899 0.08579 0.00000 0.00345 -0.00124 Y4 0.08579 -0.08993 0.00000 0.01729 -0.00581 Z4 0.00000 0.00000 -0.04052 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.01357 X3 0.00000 0.19599 Y3 0.00000 0.09382 0.08766 Z3 0.01348 0.00000 0.00000 0.01357 X4 0.00000 -0.01045 0.00927 0.00000 0.19599 Y4 0.00000 -0.00927 0.00808 0.00000 -0.09382 Z4 0.01348 0.00000 0.00000 0.01348 0.00000 Y4 Z4 Y4 0.08766 Z4 0.00000 0.01357 ITU= 0 Eigenvalues --- 0.07550 0.07550 0.13887 0.25381 0.56150 Eigenvalues --- 0.56150 Angle between quadratic step and forces= 0.00 degrees. ClnCor: largest displacement from symmetrization is 1.13D-09 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-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 2.25394 -0.00019 0.00000 -0.00076 -0.00076 2.25318 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -1.95197 0.00017 0.00000 0.00066 0.00066 -1.95131 Y3 -1.12697 0.00010 0.00000 0.00038 0.00038 -1.12659 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 1.95197 -0.00017 0.00000 -0.00066 -0.00066 1.95131 Y4 -1.12697 0.00010 0.00000 0.00038 0.00038 -1.12659 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.000762 0.001800 YES RMS Displacement 0.000381 0.001200 YES Predicted change in Energy=-2.212515D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP61|Freq|RB3LYP|6-31G(d,p)|B1H3|JG2011|22 -Jan-2014|0||# freq b3lyp/6-31g(d,p) geom=connectivity||BH3 frequency| |0,1|B,0.,0.,0.|H,-0.000000002,1.192736,0.|H,-1.032939675,-0.596368001 7,0.|H,1.032939677,-0.5963679983,0.||Version=EM64W-G09RevD.01|State=1- A1'|HF=-26.6153234|RMSD=1.302e-009|RMSF=9.674e-005|ZeroPoint=0.0264177 |Thermal=0.0293014|Dipole=0.,0.,0.|DipoleDeriv=0.5335697,0.,0.,0.,0.53 35178,0.,0.,0.,0.4743553,-0.0878187,0.,0.,0.,-0.267864,0.,0.,0.,-0.158 1076,-0.2228641,-0.0779533,0.,-0.0779455,-0.1328284,0.,0.,0.,-0.158115 7,-0.2228641,0.0779533,0.,0.0779455,-0.1328284,0.,0.,0.,-0.1581157|Pol ar=15.8793032,0.,15.8793961,0.,0.,8.1866103|PG=D03H [O(B1),3C2(H1)]|NI mag=0||0.41837946,0.,0.41837932,0.,0.,0.12156312,-0.04040065,0.,0.,0.0 3349598,0.,-0.23852218,0.,0.,0.25015285,0.,0.,-0.04052361,0.,0.,0.0135 7027,-0.18899060,-0.08578949,0.,0.00345167,0.00124455,0.,0.19598863,-0 .08578915,-0.08992980,0.,-0.01729432,-0.00581467,0.,0.09381518,0.08766 020,0.,0.,-0.04052168,0.,0.,0.01347667,0.,0.,0.01357027,-0.18899060,0. 08578949,0.,0.00345167,-0.00124455,0.,-0.01044784,0.00926943,0.,0.1959 8863,0.08578915,-0.08992980,0.,0.01729432,-0.00581467,0.,-0.00926943,0 .00808484,0.,-0.09381518,0.08766020,0.,0.,-0.04052168,0.,0.,0.01347667 ,0.,0.,0.01347667,0.,0.,0.01357027||0.,0.,0.,0.,0.00019349,0.,-0.00016 757,-0.00009674,0.,0.00016757,-0.00009674,0.|||@ LAWS OF PROGRAMMING DEFINITION: A WORKING PROGRAM IS ONE THAT HAS ONLY UNOBSERVED BUGS. Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 22 09:22:45 2014.