Entering Link 1 = C:\G03W\l1.exe PID= 4288. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 16-Feb-2009 ****************************************** %chk=C:\Documents and Settings\af706\My Documents\Module 2\Ammonia\D3h MP2.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ------------------ # freq b3lyp/6-31g ------------------ 1/10=4,30=1,38=1/1,3; 2/17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 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 mp2 high symmetry d3h optimisation -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 Variables: B1 0.99807 B2 0.99807 B3 0.99807 A1 120. A2 120. D1 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 0.9981 calculate D2E/DX2 analytically ! ! B2 0.9981 calculate D2E/DX2 analytically ! ! B3 0.9981 calculate D2E/DX2 analytically ! ! A1 120.0 calculate D2E/DX2 analytically ! ! A2 120.0 calculate D2E/DX2 analytically ! ! D1 180.0 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ 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 0.000000 2 1 0 0.000000 0.000000 0.998070 3 1 0 0.864354 0.000000 -0.499035 4 1 0 -0.864354 0.000000 -0.499035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 0.998070 0.000000 3 H 0.998070 1.728708 0.000000 4 H 0.998070 1.728708 1.728708 0.000000 Stoichiometry H3N Framework group D3H[O(N),3C2(H)] Deg. of freedom 1 Full point group D3H 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 7 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.998070 0.000000 3 1 0 0.864354 -0.499035 0.000000 4 1 0 -0.864354 -0.499035 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 335.5974294 335.5974294 167.7987147 Standard basis: 6-31G (6D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 2 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 15 basis functions, 34 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0525423038 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 9 0 4 2 NBsUse= 15 1.00D-06 NBFU= 9 0 4 2 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') (A2") Virtual (A1') (E') (E') (A2") (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. 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 integrals in memory in canonical form, NReq= 1712584. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -56.5315275150 A.U. after 9 cycles Convg = 0.1255D-08 -V/T = 2.0055 S**2 = 0.0000 Range of M.O.s used for correlation: 1 15 NBasis= 15 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 15 NOA= 5 NOB= 5 NVA= 10 NVB= 10 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=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 807555. There are 9 degrees of freedom in the 1st order CPHF. 9 vectors were produced by pass 0. AX will form 9 AO Fock derivatives at one time. 9 vectors were produced by pass 1. 9 vectors were produced by pass 2. 6 vectors were produced by pass 3. 5 vectors were produced by pass 4. 1 vectors were produced by pass 5. Inv2: IOpt= 1 Iter= 1 AM= 5.65D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 6.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') (A2") Virtual (A1') (E') (E') (A2") (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -14.27736 -0.82261 -0.47082 -0.47082 -0.21471 Alpha virt. eigenvalues -- 0.09093 0.18055 0.18055 0.72165 0.75718 Alpha virt. eigenvalues -- 0.75718 0.83583 0.97109 0.97109 1.19776 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.853039 0.346546 0.346546 0.346546 2 H 0.346546 0.410299 -0.027202 -0.027202 3 H 0.346546 -0.027202 0.410299 -0.027202 4 H 0.346546 -0.027202 -0.027202 0.410299 Mulliken atomic charges: 1 1 N -0.892678 2 H 0.297559 3 H 0.297559 4 H 0.297559 Sum of Mulliken charges= 0.00000 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 Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.775118 2 H 0.258370 3 H 0.258372 4 H 0.258372 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.000003 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 25.7362 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= -5.4907 YY= -5.4907 ZZ= -9.2805 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2633 YY= 1.2633 ZZ= -2.5265 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.1160 ZZZ= 0.0000 XYY= 0.0000 XXY= -1.1160 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.7292 YYYY= -8.7292 ZZZZ= -8.7184 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.9097 XXZZ= -3.2556 YYZZ= -3.2556 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.205254230376D+01 E-N=-1.561946565221D+02 KE= 5.622448901624D+01 Symmetry A1 KE= 5.042725897724D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 2.639195850206D+00 Symmetry B2 KE= 3.158034188799D+00 Exact polarizability: 8.180 0.000 8.180 0.000 0.000 2.612 Approx polarizability: 9.218 0.000 9.218 0.000 0.000 2.572 Full mass-weighted force constant matrix: Low frequencies --- -359.0411 -175.7570 -175.2442 -175.2442 -0.0019 -0.0010 Low frequencies --- 0.0265 1635.9245 1635.9252 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.6047113 0.6047375 177.8335765 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 -- -359.0411 1635.9245 1635.9252 Red. masses -- 1.2067 1.0942 1.0942 Frc consts -- 0.0916 1.7253 1.7253 IR Inten -- 851.8615 56.6035 56.6011 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.12 0.00 0.08 0.00 -0.08 0.00 0.00 2 1 0.00 0.00 -0.57 0.00 0.06 0.00 0.81 0.00 0.00 3 1 0.00 0.00 -0.57 -0.38 -0.59 0.00 0.16 0.38 0.00 4 1 0.00 0.00 -0.57 0.38 -0.59 0.00 0.16 -0.38 0.00 4 5 6 A1' E' E' Frequencies -- 3662.8706 3882.8134 3882.8136 Red. masses -- 1.0078 1.1025 1.1025 Frc consts -- 7.9667 9.7933 9.7933 IR Inten -- 0.0000 19.9189 19.9201 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.09 0.00 0.00 0.00 0.09 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 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 -- 5.37770 5.37770 10.75539 X -0.52573 0.85065 0.00000 Y 0.85065 0.52573 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 16.10612 16.10612 8.05306 Rotational constants (GHZ): 335.59743 335.59743 167.79871 1 imaginary frequencies ignored. Zero-point vibrational energy 87927.6 (Joules/Mol) 21.01520 (Kcal/Mol) Vibrational temperatures: 2353.73 2353.73 5270.05 5586.50 5586.50 (Kelvin) Zero-point correction= 0.033490 (Hartree/Particle) Thermal correction to Energy= 0.036328 Thermal correction to Enthalpy= 0.037272 Thermal correction to Gibbs Free Energy= 0.016177 Sum of electronic and zero-point Energies= -56.498038 Sum of electronic and thermal Energies= -56.495200 Sum of electronic and thermal Enthalpies= -56.494255 Sum of electronic and thermal Free Energies= -56.515351 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 22.796 6.054 44.400 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 9.946 Vibrational 21.019 0.092 0.013 Q Log10(Q) Ln(Q) Total Bot 0.362528D-07 -7.440658 -17.132749 Total V=0 0.919546D+08 7.963574 18.336806 Vib (Bot) 0.394541D-15 -15.403908 -35.468809 Vib (V=0) 0.100075D+01 0.000324 0.000746 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.332740D+02 1.522105 3.504775 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000000000 2 1 0.000000000 0.000000000 0.002208687 3 1 0.001912779 0.000000000 -0.001104344 4 1 -0.001912779 0.000000000 -0.001104344 ------------------------------------------------------------------- Cartesian Forces: Max 0.002208687 RMS 0.001104344 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 2 H 1 0.002209( 1) 3 H 1 0.002209( 2) 2 0.000000( 4) 4 H 1 0.002209( 3) 2 0.000000( 5) 3 0.000000( 6) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.002208687 RMS 0.001561778 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: B1 B2 B3 A1 A2 B1 0.51846 B2 -0.00338 0.51846 B3 -0.00338 -0.00338 0.51846 A1 0.02279 0.00000 -0.02279 0.22412 A2 0.02279 -0.02279 0.00000 0.11207 0.22412 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 -0.00255 Eigenvalues --- -0.00255 0.11078 0.32815 0.51171 0.52311 Eigenvalues --- 0.52989 Eigenvalue 1 out of range, new value = 0.002555 Eigenvector: 1 B1 0.00000 B2 0.00000 B3 0.00000 A1 0.00000 A2 0.00000 D1 1.00000 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 1.88608 0.00221 0.00000 0.00432 0.00432 1.89040 B2 1.88608 0.00221 0.00000 0.00432 0.00432 1.89040 B3 1.88608 0.00221 0.00000 0.00432 0.00432 1.89040 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002209 0.000450 NO RMS Force 0.001562 0.000300 NO Maximum Displacement 0.004316 0.001800 NO RMS Displacement 0.003052 0.001200 NO Predicted change in Energy=-1.430013D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G|H3N1|PCUSER|16-Feb-2009|1||# freq b3lyp /6-31g||NH3 mp2 high symmetry d3h optimisation||0,1|N|H,1,B1|H,1,B2,2, A1|H,1,B3,2,A2,3,D1,0||B1=0.99807019|B2=0.99807019|B3=0.99807019|A1=11 9.99999995|A2=119.99999995|D1=180.||Version=IA32W-G03RevE.01|State=1-A 1'|HF=-56.5315275|RMSD=1.255e-009|RMSF=1.104e-003|ZeroPoint=0.0334899| Thermal=0.036328|Dipole=0.,0.,0.|DipoleDeriv=-0.4256406,0.,0.,0.,-1.47 40541,0.,0.,0.,-0.4256581,0.1853766,0.,0.,0.,0.4913431,0.,0.,0.,0.0983 917,0.120135,0.,0.0376679,0.,0.4913493,0.,0.0376664,0.,0.1636318,0.120 135,0.,-0.0376679,0.,0.4913493,0.,-0.0376664,0.,0.1636318|Polar=8.1796 818,0.,2.6119494,0.,0.,8.1797418|PG=D03H [O(N1),3C2(H1)]|NImag=1||0.85 997119,0.,-0.01213295,0.,0.,0.85997076,-0.07240535,0.,0.,0.06183204,0. ,0.00404337,0.,0.,-0.00212865,0.,0.,-0.50091049,0.,0.,0.51846363,-0.39 378356,0.,0.18554775,0.00528650,0.,-0.00896910,0.40430573,0.,0.0040440 8,0.,0.,-0.00095736,0.,0.,-0.00212865,0.18554785,0.,-0.17953088,0.0333 2679,0.,-0.00877641,-0.19772728,0.,0.17598994,-0.39378356,0.,-0.185547 75,0.00528650,0.,0.00896910,-0.01580787,0.,-0.02114795,0.40430573,0.,0 .00404408,0.,0.,-0.00095736,0.,0.,-0.00095736,0.,0.,-0.00212865,-0.185 54785,0.,-0.17953088,-0.03332679,0.,-0.00877641,0.02114795,0.,0.012317 96,0.19772728,0.,0.17598994||0.,0.,0.,0.,0.,-0.00220869,-0.00191278,0. ,0.00110434,0.00191278,0.,0.00110434|||@ I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 16 18:33:28 2009.