Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4840. 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 24-Jan-2014 ****************************************** %chk=\\ic.ac.uk\homes\ef111\Chemistry\Year 3\Labs\InorganicComp\NH3 NBO\EF_NH3_f req.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine scf=con ver=9 ---------------------------------------------------------------------- 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=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=9,38=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 freq -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -1.85136 -2.57377 0.00001 H -1.45392 -3.51095 0. H -1.4539 -2.10518 0.81162 H -1.45394 -2.10519 -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 -1.851363 -2.573774 0.000008 2 1 0 -1.453915 -3.510952 -0.000004 3 1 0 -1.453898 -2.105182 0.811617 4 1 0 -1.453939 -2.105185 -0.811621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017972 0.000000 3 H 1.017972 1.623243 0.000000 4 H 1.017970 1.623238 1.623238 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): 293.7317532 293.7299548 190.3122202 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 11.8945389307 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=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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=992383. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -56.5577687231 A.U. after 10 cycles NFock= 10 Conv=0.75D-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=969073. 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 1.03D+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= 3.58D-10 1.05D-05. 4 vectors produced by pass 5 Test12= 8.33D-16 6.67D-09 XBig12= 9.35D-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 -0.45030 -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 0.88554 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 3.42897 3.90461 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703107 0.337974 0.337975 0.337975 2 H 0.337974 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): = 374.6932 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8465 Y= 0.0000 Z= 0.0000 Tot= 1.8465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.1191 YY= -6.1591 ZZ= -6.1591 XY= -4.7524 XZ= 0.0002 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9733 YY= 2.9867 ZZ= 2.9867 XY= -4.7524 XZ= 0.0002 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 63.5592 YYY= 46.7878 ZZZ= -0.0002 XYY= 23.7495 XXY= 38.9133 XXZ= -0.0004 XZZ= 11.5179 YZZ= 16.6211 YYZ= -0.0004 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -216.2982 YYYY= -246.6004 ZZZZ= -9.7161 XXXY= -163.5870 XXXZ= 0.0011 YYYX= -119.3946 YYYZ= 0.0014 ZZZX= 0.0003 ZZZY= 0.0004 XXYY= -124.8494 XXZZ= -24.6954 YYZZ= -47.9964 XXYZ= 0.0011 YYXZ= 0.0011 ZZXY= -30.6647 N-N= 1.189453893074D+01 E-N=-1.556686151400D+02 KE= 5.604585403044D+01 Exact polarizability: 6.068 0.000 9.826 0.000 0.000 9.826 Approx polarizability: 7.117 0.000 11.922 0.000 0.000 11.922 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 --- -6.5478 -4.7624 -0.0013 0.0014 0.0018 1.3376 Low frequencies --- 1089.3505 1693.9257 1693.9298 Diagonal vibrational polarizability: 3.3003722 0.1277133 0.1277129 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 -- 1089.3505 1693.9257 1693.9298 Red. masses -- 1.1800 1.0644 1.0644 Frc consts -- 0.8250 1.7995 1.7995 IR Inten -- 145.4293 13.5573 13.5572 Atom AN X Y Z X Y Z X Y Z 1 7 0.12 0.00 0.00 0.00 0.07 -0.01 0.00 -0.01 -0.07 2 1 -0.53 -0.21 0.00 0.26 0.15 0.08 -0.03 -0.02 0.75 3 1 -0.53 0.11 0.18 -0.11 -0.57 0.40 0.24 -0.33 0.04 4 1 -0.53 0.11 -0.18 -0.15 -0.49 -0.38 -0.21 0.45 0.12 4 5 6 A A A Frequencies -- 3461.3484 3589.8866 3589.9163 Red. masses -- 1.0272 1.0883 1.0883 Frc consts -- 7.2512 8.2638 8.2639 IR Inten -- 1.0593 0.2698 0.2699 Atom AN X Y Z X Y Z X Y Z 1 7 0.04 0.00 0.00 0.00 0.08 0.01 0.00 -0.01 0.08 2 1 -0.18 0.55 0.00 0.31 -0.75 0.00 -0.04 0.11 0.02 3 1 -0.18 -0.27 -0.47 -0.19 -0.22 -0.41 -0.24 -0.31 -0.51 4 1 -0.18 -0.27 0.47 -0.12 -0.12 0.25 0.29 0.36 -0.60 ------------------- - 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 -- 6.14418 6.14422 9.48305 X 0.00001 0.00002 1.00000 Y 0.88482 -0.46594 0.00000 Z 0.46594 0.88482 -0.00002 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 14.09688 14.09680 9.13354 Rotational constants (GHZ): 293.73175 293.72995 190.31222 Zero-point vibrational energy 90427.9 (Joules/Mol) 21.61278 (Kcal/Mol) Vibrational temperatures: 1567.33 2437.18 2437.18 4980.10 5165.04 (Kelvin) 5165.08 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= -56.519519 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 0.855439D-07 -7.067811 -16.274237 Total V=0 0.594902D+09 8.774445 20.203907 Vib (Bot) 0.144630D-15 -15.839742 -36.472354 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 0.214183D+03 2.330786 5.366833 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000001224 -0.000000641 0.000000555 2 1 -0.000000616 0.000002091 0.000000417 3 1 -0.000000440 -0.000001246 -0.000001331 4 1 -0.000000168 -0.000000204 0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002091 RMS 0.000000951 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 0.22812 Y1 0.00000 0.63160 Z1 0.00001 0.00000 0.63160 X2 -0.07604 0.17857 0.00000 0.07583 Y2 0.11895 -0.36067 0.00000 -0.14162 0.39660 Z2 0.00000 -0.00001 -0.06038 0.00000 0.00000 X3 -0.07605 -0.08929 -0.15465 0.00010 0.01134 Y3 -0.05948 -0.13546 -0.13003 -0.01847 -0.01796 Z3 -0.10301 -0.13003 -0.28560 -0.00243 0.00278 X4 -0.07603 -0.08928 0.15464 0.00010 0.01134 Y4 -0.05947 -0.13546 0.13004 -0.01847 -0.01796 Z4 0.10301 0.13004 -0.28561 0.00243 -0.00278 Z2 X3 Y3 Z3 X4 Z2 0.05983 X3 0.01479 0.07584 Y3 -0.03438 0.07081 0.14403 Z3 0.00028 0.12265 0.14583 0.31240 X4 -0.01479 0.00010 0.00714 -0.01721 0.07582 Y4 0.03438 0.00714 0.00940 -0.01858 0.07081 Z4 0.00028 0.01721 0.01858 -0.02708 -0.12264 Y4 Z4 Y4 0.14403 Z4 -0.14584 0.31242 ITU= 0 Eigenvalues --- 0.09780 0.13741 0.13741 0.55432 0.86387 Eigenvalues --- 0.86387 Angle between quadratic step and forces= 39.69 degrees. Linear search not attempted -- first point. 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 -3.49857 0.00000 0.00000 0.00000 0.00000 -3.49857 Y1 -4.86373 0.00000 0.00000 0.00000 0.00000 -4.86373 Z1 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 X2 -2.74750 0.00000 0.00000 0.00000 0.00000 -2.74750 Y2 -6.63474 0.00000 0.00000 0.00001 0.00001 -6.63473 Z2 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -2.74747 0.00000 0.00000 0.00000 0.00000 -2.74747 Y3 -3.97822 0.00000 0.00000 -0.00001 -0.00001 -3.97822 Z3 1.53373 0.00000 0.00000 0.00000 0.00000 1.53373 X4 -2.74755 0.00000 0.00000 0.00000 0.00000 -2.74755 Y4 -3.97822 0.00000 0.00000 0.00000 0.00000 -3.97822 Z4 -1.53374 0.00000 0.00000 0.00000 0.00000 -1.53374 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000005 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-1.088014D-11 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RB3LYP|6-31G(d,p)|H3N1|EF111|24-Ja n-2014|0||# freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafi ne scf=conver=9||NH3 freq||0,1|N,-1.851363,-2.573774,0.000008|H,-1.453 915,-3.510952,-0.000004|H,-1.453898,-2.105182,0.811617|H,-1.453939,-2. 105185,-0.811621||Version=EM64W-G09RevD.01|HF=-56.5577687|RMSD=7.492e- 010|RMSF=9.512e-007|ZeroPoint=0.0344422|Thermal=0.0373051|Dipole=0.726 4576,0.0000022,-0.0000192|DipoleDeriv=-0.5554745,0.0000004,0.0000066,0 .0000002,-0.3088796,0.0000004,0.0000059,0.0000004,-0.3088795,0.1851576 ,0.1861342,-0.0000009,0.0937749,0.0445915,-0.0000022,-0.0000005,-0.000 0054,0.1613296,0.1851523,-0.0930685,-0.1611999,-0.0468889,0.1321442,-0 .0505493,-0.0812144,-0.0505473,0.0737815,0.1851646,-0.0930662,0.161194 3,-0.0468863,0.1321439,0.050551,0.081209,0.0505522,0.0737684|Polar=6.0 675678,-0.0000064,9.8262944,0.000093,0.0000188,9.8262681|PG=C01 [X(H3N 1)]|NImag=0||0.22811780,-0.00000005,0.63159889,0.00000841,-0.00000062, 0.63159680,-0.07603879,0.17856827,0.00000049,0.07583029,0.11894733,-0. 36067110,-0.00000355,-0.14162223,0.39659700,0.00000052,-0.00000514,-0. 06038442,-0.00000059,0.00000396,0.05982565,-0.07604585,-0.08928703,-0. 15464770,0.00010449,0.01133748,0.01478539,0.07583717,-0.05947656,-0.13 546403,-0.13003375,-0.01847392,-0.01796277,-0.03437884,0.07081449,0.14 402585,-0.10301447,-0.13003281,-0.28559822,-0.00242594,0.00278181,0.00 027911,0.12265208,0.14583202,0.31240361,-0.07603317,-0.08928120,0.1546 3880,0.00010400,0.01133742,-0.01478532,0.00010419,0.00713600,-0.017211 67,0.07582498,-0.05947072,-0.13546377,0.13003792,-0.01847211,-0.017963 13,0.03438003,0.00713505,0.00940095,-0.01858103,0.07080778,0.14402594, 0.10300554,0.13003856,-0.28561416,0.00242604,-0.00278222,0.00027966,0. 01721023,0.01858057,-0.02708450,-0.12264181,-0.14583692,0.31241900||-0 .00000122,0.00000064,-0.00000056,0.00000062,-0.00000209,-0.00000042,0. 00000044,0.00000125,0.00000133,0.00000017,0.00000020,-0.00000036|||@ It is also a good rule not to put too much confidence in experimental results until they have been confirmed by Theory. -- Sir Arthur Eddington Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 24 11:01:26 2014.