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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-Feb-2013 ****************************************** %chk=H:\Chem labs\Year 3\Computational\Inorganic\NH3\NH3_freq_anal_2.chk ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=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=-5/1,2,3; 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 6-31G(dp) freq 2 -------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N 0. 0.11923 0. H -0.93719 -0.2782 0. H 0.46859 -0.27821 0.81162 H 0.46859 -0.27821 -0.81162 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 0.119232 0.000000 2 1 0 -0.937187 -0.278196 0.000000 3 1 0 0.468594 -0.278214 0.811619 4 1 0 0.468594 -0.278214 -0.811619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017973 0.000000 3 H 1.017973 1.623252 0.000000 4 H 1.017973 1.623252 1.623238 0.000000 Stoichiometry H3N Framework group CS[SG(HN),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 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 0.119232 0.000000 2 1 0 -0.937187 -0.278195 0.000000 3 1 0 0.468594 -0.278214 0.811619 4 1 0 0.468594 -0.278214 -0.811619 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7332751 293.7282262 190.3105280 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" 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 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8945171735 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 20 10 NBsUse= 30 1.00D-06 NBFU= 20 10 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 (A') (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') The electronic state of the initial guess is 1-A'. 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=1078414. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5577687230 A.U. after 9 cycles Convg = 0.9153D-08 -V/T = 2.0091 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 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=930083. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4. 12 vectors produced by pass 0 Test12= 1.04D-15 8.33D-09 XBig12= 4.73D+00 1.32D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.04D-15 8.33D-09 XBig12= 3.33D-01 2.77D-01. 12 vectors produced by pass 2 Test12= 1.04D-15 8.33D-09 XBig12= 2.61D-03 1.93D-02. 12 vectors produced by pass 3 Test12= 1.04D-15 8.33D-09 XBig12= 1.35D-06 4.92D-04. 11 vectors produced by pass 4 Test12= 1.04D-15 8.33D-09 XBig12= 3.58D-10 1.05D-05. 4 vectors produced by pass 5 Test12= 1.04D-15 8.33D-09 XBig12= 9.34D-14 1.21D-07. Inverted reduced A of dimension 63 with in-core refinement. Isotropic polarizability for W= 0.000000 8.57 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 (A') (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') The electronic state is 1-A'. 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 0.87555 0.87556 0.88553 1.13372 Alpha virt. eigenvalues -- 1.41878 1.41879 1.83051 2.09377 2.24221 Alpha virt. eigenvalues -- 2.24222 2.34640 2.34641 2.79256 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 6.703108 0.337975 0.337975 0.337975 2 H 0.337975 0.487750 -0.032368 -0.032368 3 H 0.337975 -0.032368 0.487753 -0.032370 4 H 0.337975 -0.032368 -0.032370 0.487753 Mulliken atomic charges: 1 1 N -0.717032 2 H 0.239012 3 H 0.239010 4 H 0.239010 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 N -0.391082 2 H 0.130363 3 H 0.130360 4 H 0.130360 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 26.2373 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -1.8465 Z= 0.0000 Tot= 1.8465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1591 YY= -8.7225 ZZ= -6.1591 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8545 YY= -1.7089 ZZ= 0.8544 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7689 YYY= -1.6140 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.8495 XXZ= 0.0000 XZZ= 0.7689 YZZ= -0.8495 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7161 YYYY= -9.7131 ZZZZ= -9.7162 XXXY= 0.3115 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2736 XXZZ= -3.2387 YYZZ= -3.2735 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.3115 N-N= 1.189451717354D+01 E-N=-1.556685678566D+02 KE= 5.604584325061D+01 Symmetry A' KE= 5.342561478959D+01 Symmetry A" KE= 2.620228461017D+00 Exact polarizability: 9.826 0.000 6.068 0.000 0.000 9.826 Approx polarizability: 11.922 0.000 7.116 0.000 0.000 11.922 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 --- -3.3743 -0.0015 -0.0012 0.0004 2.8146 3.9533 Low frequencies --- 1089.3396 1693.9258 1693.9323 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 -- 1089.3396 1693.9258 1693.9323 Red. masses -- 1.1800 1.0644 1.0644 Frc consts -- 0.8250 1.7995 1.7995 IR Inten -- 145.4339 13.5579 13.5574 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.12 0.00 0.00 0.00 -0.07 0.07 0.00 0.00 2 1 0.21 -0.53 0.00 0.00 0.00 0.76 0.15 -0.26 0.00 3 1 -0.11 -0.53 -0.18 -0.39 -0.22 0.08 -0.53 0.13 0.39 4 1 -0.11 -0.53 0.18 0.39 0.22 0.08 -0.53 0.13 -0.39 4 5 6 A' A' A" Frequencies -- 3461.3277 3589.8793 3589.8884 Red. masses -- 1.0272 1.0883 1.0883 Frc consts -- 7.2511 8.2638 8.2638 IR Inten -- 1.0592 0.2696 0.2699 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.04 0.00 0.08 0.00 0.00 0.00 0.00 0.08 2 1 0.55 0.18 0.00 -0.75 -0.31 0.00 0.00 0.00 0.02 3 1 -0.27 0.18 -0.47 -0.17 0.15 -0.34 -0.34 0.27 -0.56 4 1 -0.27 0.18 0.47 -0.17 0.15 0.34 0.34 -0.27 -0.56 ------------------- - 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 -- 6.14415 6.14426 9.48314 X 1.00000 0.00000 0.00002 Y -0.00002 0.00000 1.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 14.09696 14.09671 9.13345 Rotational constants (GHZ): 293.73328 293.72823 190.31053 Zero-point vibrational energy 90427.5 (Joules/Mol) 21.61268 (Kcal/Mol) Vibrational temperatures: 1567.31 2437.18 2437.19 4980.07 5165.03 (Kelvin) 5165.04 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= 0.015366 Sum of electronic and zero-point Energies= -56.523327 Sum of electronic and thermal Energies= -56.520464 Sum of electronic and thermal Enthalpies= -56.519520 Sum of electronic and thermal Free Energies= -56.542403 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.409 6.326 48.162 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 13.646 Vibrational 21.632 0.364 0.075 Q Log10(Q) Ln(Q) Total Bot 0.855575D-07 -7.067742 -16.274077 Total V=0 0.594905D+09 8.774447 20.203912 Vib (Bot) 0.144652D-15 -15.839675 -36.472199 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 0.214184D+03 2.330788 5.366838 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000002271 -0.000001593 0.000000000 2 1 0.000003658 -0.000000084 0.000000000 3 1 -0.000002964 0.000000838 -0.000002030 4 1 -0.000002964 0.000000838 0.000002030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003658 RMS 0.000002006 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 0.63161 Y1 0.00000 0.22811 Z1 0.00000 0.00000 0.63159 X2 -0.36068 -0.11894 0.00000 0.39660 Y2 -0.17856 -0.07603 0.00000 0.14162 0.07582 Z2 0.00000 0.00000 -0.06038 0.00000 0.00000 X3 -0.13546 0.05947 -0.13003 -0.01796 0.01847 Y3 0.08928 -0.07604 0.15464 -0.01134 0.00010 Z3 -0.13003 0.10301 -0.28560 0.00278 0.00243 X4 -0.13546 0.05947 0.13003 -0.01796 0.01847 Y4 0.08928 -0.07604 -0.15464 -0.01134 0.00010 Z4 0.13003 -0.10301 -0.28560 -0.00278 -0.00243 Z2 X3 Y3 Z3 X4 Z2 0.05983 X3 -0.03438 0.14403 Y3 -0.01478 -0.07081 0.07583 Z3 0.00028 0.14583 -0.12264 0.31241 X4 0.03438 0.00940 -0.00714 -0.01858 0.14403 Y4 0.01478 -0.00714 0.00010 0.01721 -0.07081 Z4 0.00028 0.01858 -0.01721 -0.02708 -0.14583 Y4 Z4 Y4 0.07583 Z4 0.12264 0.31241 ITU= 0 Eigenvalues --- 0.09780 0.13741 0.13741 0.55431 0.86386 Eigenvalues --- 0.86387 Angle between quadratic step and forces= 42.38 degrees. ClnCor: largest displacement from symmetrization is 1.14D-14 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.25D-15 for atom 2. TrRot= 0.000002 0.000002 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 0.00001 0.00001 Y1 0.22532 0.00000 0.00000 0.00001 0.00001 0.22532 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -1.77103 0.00000 0.00000 0.00002 0.00002 -1.77101 Y2 -0.52571 0.00000 0.00000 -0.00001 0.00000 -0.52572 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.88551 0.00000 0.00000 -0.00001 -0.00001 0.88550 Y3 -0.52575 0.00000 0.00000 0.00000 0.00000 -0.52575 Z3 1.53374 0.00000 0.00000 0.00000 0.00000 1.53374 X4 0.88551 0.00000 0.00000 -0.00001 -0.00001 0.88550 Y4 -0.52575 0.00000 0.00000 0.00000 0.00000 -0.52575 Z4 -1.53374 0.00000 0.00000 0.00000 0.00000 -1.53374 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000019 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-7.608335D-11 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-270|Freq|RB3LYP|6-31G(d,p)|H3N1|DF910|22-Feb-2013|0||# f req b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine||NH3 6- 31G(dp) freq 2||0,1|N,0.,0.119232,0.|H,-0.937187,-0.278196,0.|H,0.4685 94,-0.278214,0.811619|H,0.468594,-0.278214,-0.811619||Version=EM64W-G0 9RevC.01|State=1-A'|HF=-56.5577687|RMSD=9.153e-009|RMSF=2.006e-006|Zer oPoint=0.034442|Thermal=0.0373049|Dipole=-0.0000044,-0.7264495,0.|Dipo leDeriv=-0.3088805,-0.0000046,0.,-0.000006,-0.5554862,0.,0.,0.,-0.3088 782,0.0445913,-0.0937719,0.,-0.1861278,0.1851664,0.,0.,0.,0.1613298,0. 1321446,0.0468882,-0.0505491,0.0930669,0.1851599,0.1611966,-0.0505478, 0.0812113,0.0737742,0.1321446,0.0468882,0.0505491,0.0930669,0.1851599, -0.1611966,0.0505478,-0.0812113,0.0737742|Polar=9.8263618,-0.0000856,6 .0675089,0.,0.,9.8262769|PG=CS [SG(H1N1),X(H2)]|NImag=0||0.63160515,-0 .00000437,0.22811009,0.,0.,0.63158846,-0.36067710,-0.11894152,0.,0.396 60125,-0.17856200,-0.07603195,0.,0.14161561,0.07582436,0.,0.,-0.060384 85,0.,0.,0.05982556,-0.13546402,0.05947294,-0.13003301,-0.01796207,0.0 1847319,-0.03437906,0.14402531,0.08928318,-0.07603907,0.15464087,-0.01 133705,0.00010379,-0.01478495,-0.07081076,0.07583084,-0.13003357,0.103 00826,-0.28560181,0.00278244,0.00242579,0.00027964,0.14583160,-0.12264 499,0.31240697,-0.13546402,0.05947294,0.13003301,-0.01796207,0.0184731 9,0.03437906,0.00940079,-0.00713538,-0.01858047,0.14402531,0.08928318, -0.07603907,-0.15464087,-0.01133705,0.00010379,0.01478495,-0.00713538, 0.00010445,0.01721094,-0.07081076,0.07583084,0.13003357,-0.10300826,-0 .28560181,-0.00278244,-0.00242579,0.00027964,0.01858047,-0.01721094,-0 .02708480,-0.14583160,0.12264499,0.31240697||-0.00000227,0.00000159,0. ,-0.00000366,0.00000008,0.,0.00000296,-0.00000084,0.00000203,0.0000029 6,-0.00000084,-0.00000203|||@ DIATOMIC MOLECULES ARE PECULIAR BECAUSE THEY ONLY HAVE TWO ENDS, AND THESE ENDS ARE VERY CLOSE TOGETHER. KLAUS RUEDENBERG, REV.MOD.PHYS. PG 176, 32, (1960) Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 22 15:16:16 2013.