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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 25-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\ajg110\3rdyearlab\Inorganic\NH3 new\NH3_freq.chk ----------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity ----------------------------------------- 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=-5/1,2,3; 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_freqNEW ----------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N 0. 0. 0.11923 H 0. 0.93719 -0.27819 H -0.81163 -0.46859 -0.27819 H 0.81163 -0.46859 -0.27819 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 0.119226 2 1 0 0.000000 0.937187 -0.278193 3 1 0 -0.811628 -0.468594 -0.278193 4 1 0 0.811628 -0.468594 -0.278193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017969 0.000000 3 H 1.017970 1.623256 0.000000 4 H 1.017970 1.623256 1.623256 0.000000 Stoichiometry H3N Framework group C3[C3(N),X(H3)] Deg. of freedom 2 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.119226 2 1 0 0.000000 0.937187 -0.278193 3 1 0 -0.811628 -0.468594 -0.278193 4 1 0 0.811628 -0.468594 -0.278193 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7354251 293.7354251 190.3085034 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 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 11.8945506752 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) (E) (E) (A) Virtual (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (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=1020812. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5577686257 A.U. after 9 cycles Convg = 0.9290D-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=929706. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4. 9 vectors produced by pass 0 Test12= 1.39D-15 1.11D-08 XBig12= 4.73D+00 1.30D+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= 3.63D-01 3.04D-01. 9 vectors produced by pass 2 Test12= 1.39D-15 1.11D-08 XBig12= 3.28D-03 1.92D-02. 9 vectors produced by pass 3 Test12= 1.39D-15 1.11D-08 XBig12= 2.38D-06 6.18D-04. 9 vectors produced by pass 4 Test12= 1.39D-15 1.11D-08 XBig12= 2.03D-09 1.85D-05. 4 vectors produced by pass 5 Test12= 1.39D-15 1.11D-08 XBig12= 3.55D-13 1.78D-07. Inverted reduced A of dimension 49 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) (E) (E) (A) Virtual (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25317 Alpha virt. eigenvalues -- 0.07985 0.16923 0.16923 0.67852 0.67852 Alpha virt. eigenvalues -- 0.71437 0.87556 0.87556 0.88553 1.13371 Alpha virt. eigenvalues -- 1.41879 1.41879 1.83053 2.09377 2.24220 Alpha virt. eigenvalues -- 2.24220 2.34643 2.34643 2.79254 2.95071 Alpha virt. eigenvalues -- 2.95071 3.19855 3.42896 3.42896 3.90462 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703103 0.337979 0.337979 0.337979 2 H 0.337979 0.487746 -0.032369 -0.032369 3 H 0.337979 -0.032369 0.487746 -0.032369 4 H 0.337979 -0.032369 -0.032369 0.487746 Mulliken atomic charges: 1 1 N -0.717038 2 H 0.239013 3 H 0.239013 4 H 0.239013 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 -0.391073 2 H 0.130357 3 H 0.130358 4 H 0.130358 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.000001 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 26.2372 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8464 Tot= 1.8464 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1590 YY= -6.1590 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= -1.7090 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= -9.7161 YYYY= -9.7161 ZZZZ= -9.7129 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= 1.189455067518D+01 E-N=-1.556686519876D+02 KE= 5.604585365495D+01 Exact polarizability: 9.827 0.000 9.827 0.000 0.000 6.067 Approx polarizability: 11.922 0.000 11.922 0.000 0.000 7.116 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 --- -11.6313 -11.5960 -0.0028 0.0243 0.1402 25.5608 Low frequencies --- 1089.6620 1694.1733 1694.1736 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 E E Frequencies -- 1089.6620 1694.1733 1694.1736 Red. masses -- 1.1800 1.0644 1.0644 Frc consts -- 0.8255 1.8001 1.8001 IR Inten -- 145.4478 13.5570 13.5572 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 A E E Frequencies -- 3461.0666 3589.5537 3589.5538 Red. masses -- 1.0272 1.0883 1.0883 Frc consts -- 7.2500 8.2622 8.2622 IR Inten -- 1.0589 0.2701 0.2702 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.04 0.00 0.08 0.00 0.08 0.00 0.00 2 1 0.00 -0.55 0.18 0.00 -0.75 0.31 0.02 0.00 0.00 3 1 0.47 0.27 0.18 -0.34 -0.17 -0.15 -0.56 -0.34 -0.27 4 1 -0.47 0.27 0.18 0.34 -0.17 -0.15 -0.56 0.34 0.27 ------------------- - 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 -- 6.14410 6.14410 9.48324 X -0.44721 0.89443 0.00000 Y 0.89443 0.44721 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.09706 14.09706 9.13336 Rotational constants (GHZ): 293.73543 293.73543 190.30850 Zero-point vibrational energy 90426.8 (Joules/Mol) 21.61253 (Kcal/Mol) Vibrational temperatures: 1567.78 2437.53 2437.53 4979.70 5164.56 (Kelvin) 5164.56 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= -56.523327 Sum of electronic and thermal Energies= -56.520464 Sum of electronic and thermal Enthalpies= -56.519520 Sum of electronic and thermal Free Energies= -56.541366 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.409 6.325 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 0.285262D-07 -7.544756 -17.372443 Total V=0 0.198298D+09 8.297318 19.105280 Vib (Bot) 0.144689D-15 -15.839563 -36.471943 Vib (V=0) 0.100580D+01 0.002510 0.005781 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.713941D+02 1.853662 4.268215 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000004334 2 1 0.000000452 -0.000004789 0.000001445 3 1 0.000003922 0.000002786 0.000001445 4 1 -0.000004373 0.000002004 0.000001445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004789 RMS 0.000002806 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 0.63147 Y1 0.00000 0.63147 Z1 0.00000 0.00000 0.22814 X2 -0.06039 -0.00001 0.00000 0.05985 Y2 -0.00001 -0.36059 0.11891 0.00001 0.39654 Z2 0.00001 0.17855 -0.07605 0.00000 -0.14159 X3 -0.28554 -0.12999 -0.10298 0.00027 0.00278 Y3 -0.12999 -0.13543 -0.05946 -0.03438 -0.01797 Z3 -0.15463 -0.08927 -0.07605 0.01479 0.01134 X4 -0.28553 0.12999 0.10298 0.00027 -0.00278 Y4 0.12999 -0.13544 -0.05946 0.03438 -0.01797 Z4 0.15463 -0.08928 -0.07605 -0.01479 0.01134 Z2 X3 Y3 Z3 X4 Z2 0.07583 X3 -0.00243 0.31237 Y3 -0.01848 0.14579 0.14402 Z3 0.00011 0.12262 0.07080 0.07583 X4 0.00242 -0.02710 0.01858 0.01722 0.31236 Y4 -0.01848 -0.01858 0.00939 0.00714 -0.14579 Z4 0.00011 -0.01721 0.00714 0.00011 -0.12262 Y4 Z4 Y4 0.14402 Z4 0.07080 0.07583 ITU= 0 Eigenvalues --- 0.09786 0.13745 0.13745 0.55423 0.86370 Eigenvalues --- 0.86370 Angle between quadratic step and forces= 28.17 degrees. ClnCor: largest displacement from symmetrization is 2.33D-12 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.11D-16 for atom 4. 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 0.22530 0.00000 0.00000 0.00000 0.00000 0.22530 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.77103 0.00000 0.00000 -0.00001 -0.00001 1.77102 Z2 -0.52571 0.00000 0.00000 0.00000 0.00000 -0.52571 X3 -1.53375 0.00000 0.00000 0.00001 0.00001 -1.53374 Y3 -0.88551 0.00000 0.00000 0.00001 0.00001 -0.88551 Z3 -0.52571 0.00000 0.00000 0.00000 0.00000 -0.52571 X4 1.53375 0.00000 0.00000 -0.00001 -0.00001 1.53374 Y4 -0.88551 0.00000 0.00000 0.00001 0.00001 -0.88551 Z4 -0.52571 0.00000 0.00000 0.00000 0.00000 -0.52571 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000011 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-8.408692D-11 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-262|Freq|RB3LYP|6-31G(d,p)|H3N1|AJG110|25-Feb-2013|0||# freq b3lyp/6-31g(d,p) geom=connectivity||NH3_freqNEW||0,1|N,0.,-0.0000 001,0.119226|H,0.,0.937187,-0.278193|H,-0.8116278367,-0.46859365,-0.27 8193|H,0.8116278367,-0.46859365,-0.278193||Version=EM64W-G09RevC.01|St ate=1-A|HF=-56.5577686|RMSD=9.290e-009|RMSF=2.806e-006|ZeroPoint=0.034 4418|Thermal=0.0373046|Dipole=0.,0.,-0.7264242|DipoleDeriv=-0.3088456, 0.0000005,0.,-0.0000005,-0.3088516,-0.0000042,0.,0.0000011,-0.5555231, 0.161322,-0.0000009,0.000001,-0.0000006,0.0445782,0.0937738,0.0000018, 0.186129,0.1851706,0.0737623,-0.0505501,-0.0812109,-0.0505505,0.132137 ,-0.046885,-0.1611941,-0.0930633,0.1851734,0.0737636,0.0505506,0.08120 98,0.0505516,0.1321357,-0.0468867,0.1611923,-0.0930663,0.1851734|Polar =9.826767,0.,9.8267185,0.,0.000025,6.0672393|PG=C03 [C3(N1),X(H3)]|NIm ag=0||0.63146922,0.,0.63146896,0.,-0.00000180,0.22814115,-0.06038943,- 0.00000606,-0.00000069,0.05984794,-0.00000606,-0.36058951,0.11891352,0 .00000553,0.39653665,0.00000740,0.17855223,-0.07604752,-0.00000018,-0. 14159041,0.07583141,-0.28554494,-0.12998733,-0.10298121,0.00027140,0.0 0278192,-0.00242684,0.31236926,-0.12998755,-0.13543434,-0.05945690,-0. 03438214,-0.01797423,-0.01848228,0.14578772,0.14401533,-0.15463400,-0. 08926926,-0.07604717,0.01479357,0.01133501,0.00010806,0.12262099,0.070 79505,0.07583141,-0.28553444,0.12999339,0.10298190,0.00027048,-0.00278 139,0.00241962,-0.02709612,0.01858150,0.01721954,0.31235969,0.12999362 ,-0.13544484,-0.05945572,0.03438268,-0.01797330,-0.01847911,-0.0185825 7,0.00939329,0.00713944,-0.14579325,0.14402490,0.15462660,-0.08928207, -0.07604717,-0.01479271,0.01134284,0.00010806,-0.01721319,0.00714411,0 .00010806,-0.12262081,0.07079537,0.07583141||0.,0.,0.00000433,-0.00000 045,0.00000479,-0.00000144,-0.00000392,-0.00000279,-0.00000144,0.00000 437,-0.00000200,-0.00000144|||@ CONFIDENCE: THAT QUIET ASSURED FEELING YOU HAVE JUST BEFORE YOU FALL FLAT ON YOUR FACE. Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 13:26:42 2013.