Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3524. 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 11-Oct-2013 ****************************************** %chk=H:\Documents\3rdyearlab\YI11_NH3_FREQ_631G_DP_2.chk Default route: MaxDisk=10GB ------------------------------------------------ # freq b3lyp/6-31g(d,p) nosymm geom=connectivity ------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=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=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------- NH3 Frequency ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.44151 0.2459 -0.00001 H -0.04408 -0.69128 0.00003 H -0.04406 0.71446 0.81163 H -0.04411 0.71451 -0.81166 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 -0.441512 0.245901 -0.000005 2 1 0 -0.044082 -0.691278 0.000033 3 1 0 -0.044064 0.714458 0.811633 4 1 0 -0.044112 0.714512 -0.811660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017966 0.000000 3 H 1.017972 1.623203 0.000000 4 H 1.017992 1.623296 1.623293 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 293.7477594 293.7136353 190.3065162 Standard basis: 6-31G(d,p) (6D, 7F) 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8944679601 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 off. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.18D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=989911. 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) = -56.5577685597 A.U. after 10 cycles NFock= 10 Conv=0.37D-09 -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 canonical form, NReq=967932. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 8.33D-16 6.67D-09 XBig12= 4.73D+00 1.08D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 8.33D-16 6.67D-09 XBig12= 3.33D-01 2.77D-01. 12 vectors produced by pass 2 Test12= 8.33D-16 6.67D-09 XBig12= 2.61D-03 1.93D-02. 12 vectors produced by pass 3 Test12= 8.33D-16 6.67D-09 XBig12= 1.35D-06 4.92D-04. 11 vectors produced by pass 4 Test12= 8.33D-16 6.67D-09 XBig12= 3.57D-10 1.05D-05. 4 vectors produced by pass 5 Test12= 8.33D-16 6.67D-09 XBig12= 9.33D-14 1.21D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 63 with 12 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. ********************************************************************** Alpha occ. eigenvalues -- -14.30568 -0.84466 -0.45031 -0.45029 -0.25317 Alpha virt. eigenvalues -- 0.07985 0.16922 0.16923 0.67850 0.67853 Alpha virt. eigenvalues -- 0.71437 0.87555 0.87556 0.88552 1.13371 Alpha virt. eigenvalues -- 1.41877 1.41880 1.83052 2.09376 2.24216 Alpha virt. eigenvalues -- 2.24223 2.34640 2.34643 2.79253 2.95067 Alpha virt. eigenvalues -- 2.95072 3.19853 3.42892 3.42897 3.90462 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703110 0.337976 0.337975 0.337975 2 H 0.337976 0.487751 -0.032373 -0.032365 3 H 0.337975 -0.032373 0.487754 -0.032366 4 H 0.337975 -0.032365 -0.032366 0.487743 Mulliken charges: 1 1 N -0.717036 2 H 0.239012 3 H 0.239010 4 H 0.239014 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.391058 2 H 0.130348 3 H 0.130350 4 H 0.130360 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 32.9907 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8464 Y= 0.0000 Z= 0.0000 Tot= 1.8464 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.9127 YY= -6.1591 ZZ= -6.1590 XY= 0.4540 XZ= 0.0001 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5024 YY= 1.2511 ZZ= 1.2513 XY= 0.4540 XZ= 0.0001 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.6227 YYY= -5.3125 ZZZ= 0.0000 XYY= 2.9461 XXY= -2.4375 XXZ= 0.0000 XZZ= 2.8344 YZZ= -0.7456 YYZ= -0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.4768 YYYY= -12.7070 ZZZZ= -9.7162 XXXY= 2.6121 XXXZ= -0.0001 YYYX= 2.0547 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.0602 XXZZ= -4.4608 YYZZ= -3.2330 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.7607 N-N= 1.189446796006D+01 E-N=-1.556684665815D+02 KE= 5.604582186063D+01 Exact polarizability: 6.067 0.000 9.827 0.000 0.000 9.827 Approx polarizability: 7.116 0.000 11.922 0.000 -0.001 11.923 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -30.8045 0.0012 0.0012 0.0013 20.2188 28.2150 Low frequencies --- 1089.5530 1694.1235 1694.1861 Diagonal vibrational polarizability: 3.2994012 0.1276768 0.1276588 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 -- 1089.5530 1694.1235 1694.1861 Red. masses -- 1.1800 1.0644 1.0644 Frc consts -- 0.8253 1.8000 1.8001 IR Inten -- 145.4405 13.5558 13.5561 Atom AN X Y Z X Y Z X Y Z 1 7 0.12 0.00 0.00 0.00 -0.02 -0.06 0.00 0.06 -0.02 2 1 -0.53 -0.21 0.00 -0.07 -0.04 0.73 0.25 0.14 0.19 3 1 -0.53 0.11 0.18 0.25 -0.24 -0.02 -0.07 -0.61 0.40 4 1 -0.53 0.11 -0.18 -0.18 0.52 0.18 -0.18 -0.41 -0.36 4 5 6 A A A Frequencies -- 3460.9836 3589.4000 3589.5263 Red. masses -- 1.0272 1.0883 1.0883 Frc consts -- 7.2496 8.2615 8.2621 IR Inten -- 1.0593 0.2700 0.2708 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 0.00 0.00 0.00 -0.03 0.07 0.00 0.07 0.03 2 1 0.18 -0.55 0.00 -0.14 0.33 0.02 0.28 -0.68 0.01 3 1 0.18 0.27 0.47 -0.17 -0.23 -0.36 -0.26 -0.30 -0.55 4 1 0.18 0.27 -0.48 0.31 0.38 -0.65 -0.02 -0.01 0.06 ------------------- - 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 -- 6.14385 6.14456 9.48334 X 0.00005 0.00002 1.00000 Y -0.51365 0.85800 0.00001 Z 0.85800 0.51365 -0.00005 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 14.09765 14.09601 9.13326 Rotational constants (GHZ): 293.74776 293.71364 190.30652 Zero-point vibrational energy 90424.4 (Joules/Mol) 21.61194 (Kcal/Mol) Vibrational temperatures: 1567.62 2437.46 2437.55 4979.58 5164.34 (Kelvin) 5164.52 Zero-point correction= 0.034441 (Hartree/Particle) Thermal correction to Energy= 0.037304 Thermal correction to Enthalpy= 0.038248 Thermal correction to Gibbs Free Energy= 0.015365 Sum of electronic and zero-point Energies= -56.523328 Sum of electronic and thermal Energies= -56.520465 Sum of electronic and thermal Enthalpies= -56.519521 Sum of electronic and thermal Free Energies= -56.542404 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.408 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 21.631 0.364 0.075 Q Log10(Q) Ln(Q) Total Bot 0.856655D-07 -7.067194 -16.272816 Total V=0 0.594908D+09 8.774449 20.203917 Vib (Bot) 0.144833D-15 -15.839132 -36.470949 Vib (V=0) 0.100580D+01 0.002512 0.005783 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.214187D+03 2.330793 5.366848 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000006861 0.000001200 -0.000004076 2 1 0.000003163 0.000004075 -0.000009139 3 1 -0.000004015 0.000006453 -0.000008085 4 1 -0.000006009 -0.000011728 0.000021299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021299 RMS 0.000008783 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 0.22811 Y1 -0.00002 0.63144 Z1 0.00004 0.00000 0.63146 X2 -0.07603 0.17858 0.00000 0.07581 Y2 0.11892 -0.36057 0.00001 -0.14161 0.39653 Z2 0.00000 0.00001 -0.06041 0.00000 -0.00001 X3 -0.07605 -0.08929 -0.15462 0.00011 0.01135 Y3 -0.05946 -0.13543 -0.12999 -0.01848 -0.01798 Z3 -0.10299 -0.12997 -0.28554 -0.00243 0.00278 X4 -0.07603 -0.08927 0.15459 0.00011 0.01134 Y4 -0.05944 -0.13544 0.12998 -0.01848 -0.01797 Z4 0.10295 0.12997 -0.28552 0.00243 -0.00278 Z2 X3 Y3 Z3 X4 Z2 0.05985 X3 0.01479 0.07583 Y3 -0.03438 0.07080 0.14401 Z3 0.00027 0.12263 0.14578 0.31236 X4 -0.01479 0.00010 0.00714 -0.01721 0.07582 Y4 0.03438 0.00714 0.00940 -0.01858 0.07078 Z4 0.00028 0.01721 0.01858 -0.02709 -0.12259 Y4 Z4 Y4 0.14401 Z4 -0.14577 0.31233 ITU= 0 Eigenvalues --- 0.09784 0.13744 0.13745 0.55420 0.86365 Eigenvalues --- 0.86368 Angle between quadratic step and forces= 40.28 degrees. Linear search not attempted -- first point. TrRot= -0.000004 -0.000003 0.000006 0.000001 0.000003 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.83434 0.00001 0.00000 -0.00001 -0.00001 -0.83435 Y1 0.46469 0.00000 0.00000 -0.00001 -0.00001 0.46467 Z1 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 X2 -0.08330 0.00000 0.00000 0.00000 0.00000 -0.08330 Y2 -1.30633 0.00000 0.00000 0.00001 0.00000 -1.30632 Z2 0.00006 -0.00001 0.00000 -0.00007 -0.00007 0.00000 X3 -0.08327 0.00000 0.00000 0.00000 0.00000 -0.08327 Y3 1.35013 0.00001 0.00000 0.00006 0.00006 1.35019 Z3 1.53376 -0.00001 0.00000 -0.00004 -0.00003 1.53373 X4 -0.08336 -0.00001 0.00000 0.00002 0.00001 -0.08335 Y4 1.35023 -0.00001 0.00000 -0.00004 -0.00005 1.35019 Z4 -1.53382 0.00002 0.00000 0.00007 0.00008 -1.53374 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000077 0.001800 YES RMS Displacement 0.000039 0.001200 YES Predicted change in Energy=-1.592774D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RB3LYP|6-31G(d,p)|H3N1|YI11|11-Oct -2013|0||# freq b3lyp/6-31g(d,p) nosymm geom=connectivity||NH3 Frequen cy||0,1|N,-0.441512,0.245901,-0.000005|H,-0.044082,-0.691278,0.000033| H,-0.044064,0.714458,0.811633|H,-0.044112,0.714512,-0.81166||Version=E M64W-G09RevD.01|HF=-56.5577686|RMSD=3.657e-010|RMSF=8.783e-006|ZeroPoi nt=0.0344408|Thermal=0.0373037|Dipole=0.7264295,-0.0000056,-0.0000002| DipoleDeriv=-0.5555019,0.0000044,0.0000045,-0.0000118,-0.3088425,-0.00 0005,0.000013,-0.000005,-0.3088301,0.1851582,0.1861312,0.000005,0.0937 758,0.0445711,-0.0000066,-0.0000033,0.0000091,0.161315,0.1851638,-0.09 30734,-0.1611999,-0.0468829,0.1321312,-0.0505414,-0.081217,-0.0505572, 0.0737537,0.1851799,-0.0930622,0.1611904,-0.0468811,0.1321402,0.050553 ,0.0812073,0.0505531,0.0737614|Polar=6.0673303,0.0000059,9.8266735,0.0 001984,-0.0003454,9.8271608|PG=C01 [X(H3N1)]|NImag=0||0.22811335,-0.00 001688,0.63143826,0.00003745,-0.00000208,0.63146421,-0.07603400,0.1785 7634,-0.00000269,0.07581228,0.11892067,-0.36057440,0.00001107,-0.14161 016,0.39652915,-0.00000282,0.00001078,-0.06040540,0.00000460,-0.000006 79,0.05985491,-0.07604956,-0.08928820,-0.15462054,0.00011265,0.0113455 5,0.01478514,0.07583481,-0.05946026,-0.13542795,-0.12998795,-0.0184830 9,-0.01798129,-0.03437959,0.07079975,0.14401333,-0.10298790,-0.1299743 9,-0.28554326,-0.00242703,0.00277508,0.00027421,0.12262539,0.14578298, 0.31235776,-0.07602979,-0.08927126,0.15458578,0.00010907,0.01134394,-0 .01478692,0.00010209,0.00714360,-0.01721045,0.07581863,-0.05944353,-0. 13543590,0.12997895,-0.01848309,-0.01797345,0.03437560,0.00714289,0.00 939592,-0.01858368,0.07078372,0.14401344,0.10295327,0.12996569,-0.2855 1556,0.00242512,-0.00277937,0.00027628,0.01721002,0.01858455,-0.027088 71,-0.12258841,-0.14577087,0.31232799||-0.00000686,-0.00000120,0.00000 408,-0.00000316,-0.00000408,0.00000914,0.00000401,-0.00000645,0.000008 08,0.00000601,0.00001173,-0.00002130|||@ ... UNTIL SCIENCE IS MIXED WITH EMOTION AND APPEALS TO THE HEART AND IMAGINATION , IT IS LIKE DEAD INORGANIC MATTER; AND WHEN IT IS SO MIXED AND SO TRANSFORMED IT IS LITERATURE. -- JOHN BURROUGHS Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 11 09:24:00 2013.