Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3732. 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 14-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\js4611\Desktop\In C\day3\MO NH3 -1\NH3_freq.chk Default route: MaxDisk=10GB ------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity 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=5,98=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; -------- NH3_FREQ -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. -0.11923 H -0.81162 -0.46859 0.27821 H 0. 0.93718 0.27821 H 0.81162 -0.46859 0.27821 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 7 0 0.000000 0.000000 -0.119233 2 1 0 -0.811621 -0.468590 0.278211 3 1 0 0.000000 0.937179 0.278211 4 1 0 0.811621 -0.468590 0.278211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017972 0.000000 3 H 1.017972 1.623242 0.000000 4 H 1.017972 1.623242 1.623242 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.119233 2 1 0 0.000000 0.937179 -0.278211 3 1 0 -0.811621 -0.468589 -0.278211 4 1 0 0.811621 -0.468589 -0.278211 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7306835 293.7306835 190.3117975 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8945316995 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= 2.83D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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 (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (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=993785. 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) = -56.5577687305 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 30 NOA= 5 NOB= 5 NVA= 25 NVB= 25 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=970448. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.39D-15 1.11D-08 XBig12= 4.73D+00 1.32D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.39D-15 1.11D-08 XBig12= 3.59D-01 3.00D-01. 9 vectors produced by pass 2 Test12= 1.39D-15 1.11D-08 XBig12= 3.20D-03 1.99D-02. 9 vectors produced by pass 3 Test12= 1.39D-15 1.11D-08 XBig12= 2.38D-06 7.56D-04. 9 vectors produced by pass 4 Test12= 1.39D-15 1.11D-08 XBig12= 1.20D-09 1.25D-05. 4 vectors produced by pass 5 Test12= 1.39D-15 1.11D-08 XBig12= 3.53D-13 2.11D-07. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 49 with 9 vectors. Isotropic polarizability for W= 0.000000 8.57 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) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25318 Alpha virt. eigenvalues -- 0.07985 0.16923 0.16923 0.67851 0.67851 Alpha virt. eigenvalues -- 0.71437 0.87556 0.87556 0.88553 1.13372 Alpha virt. eigenvalues -- 1.41878 1.41878 1.83051 2.09378 2.24222 Alpha virt. eigenvalues -- 2.24222 2.34640 2.34640 2.79257 2.95069 Alpha virt. eigenvalues -- 2.95069 3.19853 3.42896 3.42896 3.90461 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703107 0.337975 0.337975 0.337975 2 H 0.337975 0.487753 -0.032369 -0.032369 3 H 0.337975 -0.032369 0.487753 -0.032369 4 H 0.337975 -0.032369 -0.032369 0.487753 Mulliken charges: 1 1 N -0.717031 2 H 0.239010 3 H 0.239010 4 H 0.239010 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.391078 2 H 0.130360 3 H 0.130359 4 H 0.130359 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2373 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8465 Tot= 1.8465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1591 YY= -6.1591 ZZ= -8.7225 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8545 YY= 0.8545 ZZ= -1.7089 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7689 ZZZ= -1.6140 XYY= 0.0000 XXY= -0.7689 XXZ= -0.8495 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8495 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7162 YYYY= -9.7162 ZZZZ= -9.7131 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3115 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2387 XXZZ= -3.2735 YYZZ= -3.2735 XXYZ= 0.3115 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189453169946D+01 E-N=-1.556685991499D+02 KE= 5.604585067412D+01 Symmetry A' KE= 5.342562069723D+01 Symmetry A" KE= 2.620229976892D+00 Exact polarizability: 9.826 0.000 9.826 0.000 0.000 6.068 Approx polarizability: 11.922 0.000 11.922 0.000 0.000 7.117 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 --- -1.2053 -0.0041 -0.0009 0.0753 3.8651 3.8657 Low frequencies --- 1089.3665 1693.9310 1693.9310 Diagonal vibrational polarizability: 0.1277128 0.1277133 3.3002835 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 A1 E E Frequencies -- 1089.3665 1693.9310 1693.9310 Red. masses -- 1.1800 1.0644 1.0644 Frc consts -- 0.8250 1.7995 1.7995 IR Inten -- 145.4296 13.5573 13.5573 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.12 -0.07 0.00 0.00 0.00 0.07 0.00 2 1 0.00 -0.21 -0.53 0.76 0.00 0.00 0.00 0.15 0.26 3 1 0.18 0.11 -0.53 0.08 -0.39 0.22 0.39 -0.53 -0.13 4 1 -0.18 0.11 -0.53 0.08 0.39 -0.22 -0.39 -0.53 -0.13 4 5 6 A1 E E Frequencies -- 3461.3541 3589.9054 3589.9055 Red. masses -- 1.0272 1.0883 1.0883 Frc consts -- 7.2512 8.2639 8.2639 IR Inten -- 1.0593 0.2698 0.2698 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.04 0.08 0.00 0.00 0.00 0.08 0.00 2 1 0.00 0.55 -0.18 0.02 0.00 0.00 0.00 -0.75 0.31 3 1 -0.47 -0.27 -0.18 -0.56 -0.34 -0.27 -0.34 -0.17 -0.15 4 1 0.47 -0.27 -0.18 -0.56 0.34 0.27 0.34 -0.17 -0.15 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 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: 17.02655 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6.14420 6.14420 9.48308 X -0.49614 0.86824 0.00000 Y 0.86824 0.49614 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.09683 14.09683 9.13351 Rotational constants (GHZ): 293.73068 293.73068 190.31180 Zero-point vibrational energy 90428.1 (Joules/Mol) 21.61283 (Kcal/Mol) Vibrational temperatures: 1567.35 2437.19 2437.19 4980.11 5165.07 (Kelvin) 5165.07 Zero-point correction= 0.034442 (Hartree/Particle) Thermal correction to Energy= 0.037305 Thermal correction to Enthalpy= 0.038249 Thermal correction to Gibbs Free Energy= 0.016403 Sum of electronic and zero-point Energies= -56.523326 Sum of electronic and thermal Energies= -56.520464 Sum of electronic and thermal Enthalpies= -56.519519 Sum of electronic and thermal Free Energies= -56.541365 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.409 6.326 45.979 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.463 Vibrational 21.632 0.364 0.075 Q Log10(Q) Ln(Q) Total Bot 0.285122D-07 -7.544970 -17.372935 Total V=0 0.198301D+09 8.297325 19.105296 Vib (Bot) 0.144617D-15 -15.839780 -36.472442 Vib (V=0) 0.100581D+01 0.002514 0.005789 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.713946D+02 1.853665 4.268222 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000001560 2 1 0.000001801 0.000001040 -0.000000520 3 1 0.000000000 -0.000002079 -0.000000520 4 1 -0.000001801 0.000001040 -0.000000520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002079 RMS 0.000001162 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 0.63160 Y1 0.00000 0.63160 Z1 0.00000 0.00000 0.22812 X2 -0.28561 -0.13003 0.10301 0.31241 Y2 -0.13003 -0.13546 0.05947 0.14583 0.14402 Z2 0.15464 0.08928 -0.07604 -0.12265 -0.07081 X3 -0.06039 0.00000 0.00000 0.00028 -0.03438 Y3 0.00000 -0.36068 -0.11895 0.00278 -0.01796 Z3 0.00000 -0.17857 -0.07604 0.00243 0.01847 X4 -0.28561 0.13003 -0.10301 -0.02708 0.01858 Y4 0.13003 -0.13546 0.05947 -0.01858 0.00940 Z4 -0.15464 0.08928 -0.07604 0.01721 -0.00714 Z2 X3 Y3 Z3 X4 Z2 0.07583 X3 -0.01479 0.05983 Y3 -0.01134 0.00000 0.39661 Z3 0.00010 0.00000 0.14162 0.07583 X4 -0.01721 0.00028 -0.00278 -0.00243 0.31241 Y4 -0.00714 0.03438 -0.01796 0.01847 -0.14583 Z4 0.00010 0.01479 -0.01134 0.00010 0.12265 Y4 Z4 Y4 0.14402 Z4 -0.07081 0.07583 ITU= 0 Eigenvalues --- 0.09781 0.13741 0.13741 0.55432 0.86387 Eigenvalues --- 0.86387 Angle between quadratic step and forces= 36.96 degrees. ClnCor: largest displacement from symmetrization is 8.77D-13 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.97D-16 for atom 2. 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 -0.22532 0.00000 0.00000 0.00000 0.00000 -0.22532 X2 -1.53374 0.00000 0.00000 0.00000 0.00000 -1.53374 Y2 -0.88551 0.00000 0.00000 0.00000 0.00000 -0.88550 Z2 0.52574 0.00000 0.00000 0.00000 0.00000 0.52574 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 1.77101 0.00000 0.00000 -0.00001 -0.00001 1.77101 Z3 0.52574 0.00000 0.00000 0.00000 0.00000 0.52574 X4 1.53374 0.00000 0.00000 0.00000 0.00000 1.53374 Y4 -0.88551 0.00000 0.00000 0.00000 0.00000 -0.88550 Z4 0.52574 0.00000 0.00000 0.00000 0.00000 0.52574 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-1.607654D-11 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RB3LYP|6-31G(d,p)|H3N1|JS4611|14-N ov-2013|0||# freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine||NH 3_FREQ||0,1|N,0.,-0.000000001,-0.1192334|H,-0.811620812,-0.4685894965, 0.27821128|H,-0.000000001,0.9371789882,0.27821128|H,0.811620813,-0.468 5894947,0.27821128||Version=EM64W-G09RevD.01|State=1-A1|HF=-56.5577687 |RMSD=9.346e-009|RMSF=1.162e-006|ZeroPoint=0.0344422|Thermal=0.0373051 |Dipole=0.,0.,0.7264561|DipoleDeriv=-0.3088796,-0.0000005,0.0000008,-0 .0000005,-0.308879,0.0000005,0.0000012,0.0000007,-0.5554762,0.0737756, -0.0505491,0.0812108,-0.0505491,0.1321446,0.0468871,0.1611962,0.093066 6,0.1851587,0.1613292,0.,0.,0.,0.0445905,-0.0937747,-0.0000001,-0.1861 338,0.1851587,0.0737752,0.0505493,-0.0812112,0.0505494,0.1321445,0.046 8873,-0.1611966,0.0930668,0.1851587|Polar=9.8262935,-0.0000021,9.82629 59,0.0000045,0.0000026,6.067558|PG=C03V [C3(N1),3SGV(H1)]|NImag=0||0.6 3160241,0.00000005,0.63160236,-0.00000006,-0.00000003,0.22811803,-0.28 560849,-0.13003250,0.10300956,0.31241325,-0.13003250,-0.13545990,0.059 47260,0.14583117,0.14402192,0.15464264,0.08928297,-0.07603937,-0.12264 649,-0.07080998,0.07583090,-0.06038560,-0.00000001,0.00000002,0.000279 68,-0.03437926,-0.01478514,0.05982625,0.00000004,-0.36068269,-0.118945 19,0.00278189,-0.01796307,-0.01133737,0.,0.39660892,0.,-0.17856591,-0. 07603935,0.00242588,0.01847299,0.00010423,0.,0.14161996,0.07583090,-0. 28560841,0.13003248,-0.10300955,-0.02708444,0.01858057,-0.01721102,0.0 0027968,-0.00278189,-0.00242588,0.31241325,0.13003243,-0.13545988,0.05 947261,-0.01858057,0.00940106,-0.00713562,0.03437926,-0.01796307,0.018 47299,-0.14583117,0.14402192,-0.15464261,0.08928295,-0.07603935,0.0172 1102,-0.00713562,0.00010423,0.01478514,-0.01133737,0.00010423,0.122646 49,-0.07080998,0.07583090||0.,0.,-0.00000156,-0.00000180,-0.00000104,0 .00000052,0.,0.00000208,0.00000052,0.00000180,-0.00000104,0.00000052|| |@ Ideas are like rabbits. You get a couple and learn how to handle them, and pretty soon you have a dozen. -- John Steinbeck 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 Thu Nov 14 16:30:15 2013.