Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4600. 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 25-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\fkl11\3rdyearlab\FKL_BH3_FREQ1.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity cphf=fine int=ultrafine ----------------------------------------------------------------- 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=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,96=4,98=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=1,60=4/2; 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. 0.00002 0. H -0.47955 1.09163 0. H 1.18514 -0.13061 0. H -0.70559 -0.96111 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 0.000016 0.000000 2 1 0 -0.479546 1.091634 0.000000 3 1 0 1.185136 -0.130607 0.000000 4 1 0 -0.705590 -0.961109 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192306 0.000000 3 H 1.192313 2.065197 0.000000 4 H 1.192316 2.065151 2.065086 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000016 0.000000 2 1 0 -0.479546 1.091634 0.000000 3 1 0 1.185136 -0.130607 0.000000 4 1 0 -0.705590 -0.961109 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1734719 235.1439764 117.5793616 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4260942285 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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= 3.60D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 (A') (A') (A') (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=993763. 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) = -26.6153235994 A.U. after 8 cycles NFock= 8 Conv=0.80D-09 -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=972039. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 6.93D-16 6.67D-09 XBig12= 8.58D+00 2.15D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 6.93D-16 6.67D-09 XBig12= 3.59D-02 1.05D-01. 12 vectors produced by pass 2 Test12= 6.93D-16 6.67D-09 XBig12= 1.91D-05 1.84D-03. 11 vectors produced by pass 3 Test12= 6.93D-16 6.67D-09 XBig12= 9.41D-09 3.44D-05. 10 vectors produced by pass 4 Test12= 6.93D-16 6.67D-09 XBig12= 1.03D-12 4.80D-07. 1 vectors produced by pass 5 Test12= 6.93D-16 6.67D-09 XBig12= 2.43D-16 7.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 58 with 12 vectors. Isotropic polarizability for W= 0.000000 13.31 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 (A') (A') (A') (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.77140 -0.51254 -0.35080 -0.35079 Alpha virt. eigenvalues -- -0.06605 0.16839 0.17928 0.17930 0.38114 Alpha virt. eigenvalues -- 0.38115 0.44413 0.47384 0.90327 0.90331 Alpha virt. eigenvalues -- 0.91301 1.17085 1.17086 1.57603 1.62059 Alpha virt. eigenvalues -- 1.62067 2.00618 2.21193 2.39232 2.39238 Alpha virt. eigenvalues -- 2.55212 2.55220 3.00185 3.24488 3.24494 Alpha virt. eigenvalues -- 3.46266 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673009 0.410817 0.410816 0.410815 2 H 0.410817 0.671535 -0.025418 -0.025422 3 H 0.410816 -0.025418 0.671544 -0.025426 4 H 0.410815 -0.025422 -0.025426 0.671550 Mulliken charges: 1 1 B 0.094543 2 H -0.031512 3 H -0.031515 4 H -0.031517 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 APT charges: 1 1 B 0.513693 2 H -0.171224 3 H -0.171231 4 H -0.171238 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.8254 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0171 YY= -9.0170 ZZ= -6.9774 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6799 YY= -0.6798 ZZ= 1.3598 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1074 YYY= 0.0367 ZZZ= 0.0000 XYY= -0.1074 XXY= -0.0367 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5337 YYYY= -22.5339 ZZZZ= -6.6224 XXXY= 0.0001 XXXZ= 0.0000 YYYX= 0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5112 XXZZ= -5.0904 YYZZ= -5.0904 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 7.426094228521D+00 E-N=-7.542496521790D+01 KE= 2.631796473781D+01 Symmetry A' KE= 2.631796473781D+01 Symmetry A" KE= 3.591696735059D-65 Exact polarizability: 15.869 0.000 15.869 0.000 0.000 8.184 Approx polarizability: 18.729 0.000 18.729 0.000 0.000 10.593 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 --- -9.8870 -9.7404 -4.7393 -0.0006 -0.0003 0.0008 Low frequencies --- 1162.9073 1213.0857 1213.1701 Diagonal vibrational polarizability: 0.7180264 0.7179933 1.8420572 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 A" A' A' Frequencies -- 1162.9073 1213.0857 1213.1701 Red. masses -- 1.2531 1.1072 1.1071 Frc consts -- 0.9984 0.9599 0.9601 IR Inten -- 92.5679 14.0538 14.0548 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.16 -0.09 -0.04 0.00 -0.04 0.09 0.00 2 1 0.00 0.00 -0.57 0.74 0.32 0.00 -0.01 0.09 0.00 3 1 0.00 0.00 -0.57 -0.02 0.43 0.00 -0.12 -0.68 0.00 4 1 0.00 0.00 -0.57 0.26 -0.28 0.00 0.60 -0.39 0.00 4 5 6 A' A' A' Frequencies -- 2582.5383 2715.6392 2715.7152 Red. masses -- 1.0078 1.1273 1.1274 Frc consts -- 3.9603 4.8983 4.8987 IR Inten -- 0.0000 126.3451 126.3317 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.07 0.08 0.00 0.08 -0.07 0.00 2 1 -0.23 0.53 0.00 0.16 -0.33 0.00 -0.29 0.67 0.00 3 1 0.57 -0.06 0.00 -0.44 0.06 0.00 -0.67 0.07 0.00 4 1 -0.34 -0.47 0.00 -0.48 -0.65 0.00 0.04 0.03 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 -- 7.67408 7.67505 15.34913 X -0.58478 0.81119 0.00000 Y 0.81119 0.58478 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 11.28653 11.28512 5.64291 Rotational constants (GHZ): 235.17347 235.14398 117.57936 Zero-point vibrational energy 69401.7 (Joules/Mol) 16.58740 (Kcal/Mol) Vibrational temperatures: 1673.16 1745.36 1745.48 3715.69 3907.19 (Kelvin) 3907.30 Zero-point correction= 0.026434 (Hartree/Particle) Thermal correction to Energy= 0.029318 Thermal correction to Enthalpy= 0.030262 Thermal correction to Gibbs Free Energy= 0.007191 Sum of electronic and zero-point Energies= -26.588890 Sum of electronic and thermal Energies= -26.586006 Sum of electronic and thermal Enthalpies= -26.585062 Sum of electronic and thermal Free Energies= -26.608133 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.397 6.587 48.557 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 14.566 Vibrational 16.620 0.626 0.127 Q Log10(Q) Ln(Q) Total Bot 0.492682D-03 -3.307434 -7.615648 Total V=0 0.709906D+09 8.851201 20.380644 Vib (Bot) 0.700573D-12 -12.154547 -27.986878 Vib (V=0) 0.100946D+01 0.004088 0.009413 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.340363D+03 2.531942 5.830012 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000071 -0.000013123 0.000000000 2 1 -0.000000666 0.000009042 0.000000000 3 1 0.000007842 0.000006647 0.000000000 4 1 -0.000007248 -0.000002566 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013123 RMS 0.000005910 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 0.41913 Y1 -0.00003 0.41914 Z1 0.00000 0.00000 0.12140 X2 -0.07249 0.07318 0.00000 0.06858 Y2 0.07318 -0.20693 0.00000 -0.08001 0.21557 Z2 0.00000 0.00000 -0.04046 0.00000 0.00000 X3 -0.23670 0.02164 0.00000 -0.00396 -0.00043 Y3 0.02164 -0.04273 0.00000 0.01813 0.00160 Z3 0.00000 0.00000 -0.04047 0.00000 0.00000 X4 -0.10994 -0.09479 0.00000 0.00787 0.00726 Y4 -0.09480 -0.16947 0.00000 -0.01130 -0.01023 Z4 0.00000 0.00000 -0.04047 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.01349 X3 0.00000 0.24811 Y3 0.00000 -0.02366 0.03604 Z3 0.01349 0.00000 0.00000 0.01349 X4 0.00000 -0.00746 -0.01611 0.00000 0.10953 Y4 0.00000 0.00245 0.00509 0.00000 0.10364 Z4 0.01349 0.00000 0.00000 0.01349 0.00000 Y4 Z4 Y4 0.17461 Z4 0.00000 0.01349 ITU= 0 Eigenvalues --- 0.07544 0.07544 0.13868 0.25437 0.56266 Eigenvalues --- 0.56271 Angle between quadratic step and forces= 40.84 degrees. ClnCor: largest displacement from symmetrization is 4.31D-18 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.90D-15 for atom 2. TrRot= 0.000000 -0.000014 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 0.00003 -0.00001 0.00000 -0.00005 -0.00006 -0.00003 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -0.90621 0.00000 0.00000 0.00004 0.00004 -0.90617 Y2 2.06289 0.00001 0.00000 0.00001 0.00000 2.06289 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 2.23958 0.00001 0.00000 0.00004 0.00004 2.23963 Y3 -0.24681 0.00001 0.00000 0.00010 0.00009 -0.24673 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -1.33337 -0.00001 0.00000 -0.00008 -0.00008 -1.33346 Y4 -1.81623 0.00000 0.00000 -0.00001 -0.00002 -1.81626 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000086 0.001800 YES RMS Displacement 0.000043 0.001200 YES Predicted change in Energy=-1.172505D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP71|Freq|RB3LYP|6-31G(d,p)|B1H3|FKL11|25- Feb-2014|0||# freq b3lyp/6-31g(d,p) geom=connectivity cphf=fine int=ul trafine||BH3 frequency||0,1|B,0.,0.000016,0.|H,-0.479546,1.091634,0.|H ,1.185136,-0.130607,0.|H,-0.70559,-0.961109,0.||Version=EM64W-G09RevD. 01|State=1-A'|HF=-26.6153236|RMSD=7.999e-010|RMSF=5.910e-006|ZeroPoint =0.0264337|Thermal=0.0293176|Dipole=-0.0000001,0.0000245,0.|DipoleDeri v=0.5332474,0.0000035,0.,0.0000033,0.5332437,0.,0.,0.,0.4745869,-0.116 8284,0.0663098,0.,0.0663021,-0.2386429,0.,0.,0.,-0.1581997,-0.2656348, 0.0195979,0.,0.0196135,-0.0898668,0.,0.,0.,-0.1581925,-0.1507842,-0.08 59111,0.,-0.0859189,-0.204734,0.,0.,0.,-0.1581947|Polar=15.8688331,-0. 0002277,15.8689227,0.,0.,8.1844498|PG=CS [SG(B1H3)]|NImag=0||0.4191298 6,-0.00002661,0.41914042,0.,0.,0.12139596,-0.07249313,0.07318224,0.,0. 06857877,0.07318129,-0.20693234,0.,-0.08001112,0.21556782,0.,0.,-0.040 46370,0.,0.,0.01348672,-0.23669699,0.02163936,0.,-0.00395688,-0.000430 03,0.,0.24811171,0.02164170,-0.04273479,0.,0.01812515,0.00159738,0.,-0 .02365714,0.03604429,0.,0.,-0.04046669,0.,0.,0.01348837,0.,0.,0.013487 68,-0.10993974,-0.09479499,0.,0.00787123,0.00725986,0.,-0.00745785,-0. 01610971,0.,0.10952636,-0.09479638,-0.16947328,0.,-0.01129627,-0.01023 285,0.,0.00244781,0.00509312,0.,0.10364484,0.17461301,0.,0.,-0.0404655 8,0.,0.,0.01348860,0.,0.,0.01349064,0.,0.,0.01348633||-0.00000007,0.00 001312,0.,0.00000067,-0.00000904,0.,-0.00000784,-0.00000665,0.,0.00000 725,0.00000257,0.|||@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 25 20:29:46 2014.