Entering Link 1 = C:\G09W\l1.exe PID= 3844. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 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 23-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\jq411\Desktop\COMPLAB\NH3_FREQ_JL.chk ------------------------------------------- # freq b3lyp/6-31g 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=6,11=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=1,31=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 jialei -------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N 0. 0. -0.05994 H 0.85381 -0.49295 0.13985 H -0.85381 -0.49295 0.13985 H 0. 0.98589 0.13985 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 -0.059936 2 1 0 0.853807 -0.492946 0.139850 3 1 0 -0.853807 -0.492946 0.139850 4 1 0 0.000000 0.985892 0.139850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.005931 0.000000 3 H 1.005931 1.707614 0.000000 4 H 1.005931 1.707614 1.707614 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Rotational constants (GHZ): 322.1780267 322.1780252 171.9699226 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 15 basis functions, 34 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9768811921 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 15 NBsUse= 15 1.00D-06 NBFU= 15 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. Symmetry not used in FoFCou. 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=917247. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5318861904 A.U. after 10 cycles Convg = 0.1804D-08 -V/T = 2.0057 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=808544. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=5. 12 vectors produced by pass 0 Test12= 3.33D-16 6.67D-09 XBig12= 3.78D+00 1.32D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 3.33D-16 6.67D-09 XBig12= 3.69D-02 9.01D-02. 12 vectors produced by pass 2 Test12= 3.33D-16 6.67D-09 XBig12= 1.75D-04 7.42D-03. 11 vectors produced by pass 3 Test12= 3.33D-16 6.67D-09 XBig12= 2.02D-08 6.42D-05. 2 vectors produced by pass 4 Test12= 3.33D-16 6.67D-09 XBig12= 1.59D-12 6.77D-07. Inverted reduced A of dimension 49 with in-core refinement. Isotropic polarizability for W= 0.000000 6.73 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. ********************************************************************** Alpha occ. eigenvalues -- -14.28486 -0.83206 -0.46685 -0.46685 -0.21973 Alpha virt. eigenvalues -- 0.08513 0.17594 0.17594 0.72280 0.74492 Alpha virt. eigenvalues -- 0.74493 0.86594 0.95545 0.95545 1.20516 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.841215 0.341210 0.341210 0.341210 2 H 0.341210 0.432681 -0.031087 -0.031086 3 H 0.341210 -0.031087 0.432681 -0.031086 4 H 0.341210 -0.031086 -0.031086 0.432681 Mulliken atomic charges: 1 1 N -0.864846 2 H 0.288282 3 H 0.288282 4 H 0.288282 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 -0.670453 2 H 0.223485 3 H 0.223485 4 H 0.223483 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): = 25.9846 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.3390 Tot= 1.3390 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6687 YY= -5.6687 ZZ= -9.2042 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1785 YY= 1.1785 ZZ= -2.3570 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.0034 ZZZ= 1.1301 XYY= 0.0000 XXY= -1.0034 XXZ= 0.5809 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.5809 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.0342 YYYY= -9.0342 ZZZZ= -9.0516 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.1877 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.0114 XXZZ= -3.2627 YYZZ= -3.2627 XXYZ= -0.1877 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.197688119210D+01 E-N=-1.560079215897D+02 KE= 5.621227806524D+01 Exact polarizability: 8.576 0.000 8.576 0.000 0.000 3.026 Approx polarizability: 9.719 0.000 9.719 0.000 0.000 3.076 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 --- -39.3730 -37.1421 -16.0531 -0.0015 -0.0011 -0.0010 Low frequencies --- 459.9236 1681.1565 1681.1772 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 -- 459.9231 1681.1565 1681.1772 Red. masses -- 1.2008 1.0862 1.0862 Frc consts -- 0.1497 1.8087 1.8087 IR Inten -- 594.0960 41.4237 41.4206 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 0.09 -0.05 -0.56 -0.38 -0.58 0.07 -0.14 -0.38 -0.13 3 1 -0.09 -0.05 -0.56 0.38 -0.58 0.07 -0.14 0.38 0.13 4 1 0.00 0.10 -0.56 0.00 0.08 -0.15 -0.80 0.00 0.00 4 5 6 A A A Frequencies -- 3575.4014 3775.2957 3775.3426 Red. masses -- 1.0119 1.0981 1.0981 Frc consts -- 7.6217 9.2215 9.2218 IR Inten -- 0.0619 6.8676 6.8684 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.02 0.08 0.00 0.00 0.00 0.08 0.00 2 1 -0.49 0.29 -0.08 -0.59 0.36 -0.14 0.36 -0.18 0.08 3 1 0.49 0.29 -0.08 -0.59 -0.36 0.14 -0.36 -0.18 0.08 4 1 0.00 -0.57 -0.08 0.03 0.00 0.00 0.00 -0.80 -0.16 ------------------- - 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 -- 5.60169 5.60169 10.49452 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 15.46209 15.46209 8.25324 Rotational constants (GHZ): 322.17803 322.17803 171.96992 Zero-point vibrational energy 89410.7 (Joules/Mol) 21.36966 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 661.73 2418.81 2418.84 5144.20 5431.80 (Kelvin) 5431.87 Zero-point correction= 0.034055 (Hartree/Particle) Thermal correction to Energy= 0.037147 Thermal correction to Enthalpy= 0.038092 Thermal correction to Gibbs Free Energy= 0.015951 Sum of electronic and zero-point Energies= -56.497831 Sum of electronic and thermal Energies= -56.494739 Sum of electronic and thermal Enthalpies= -56.493795 Sum of electronic and thermal Free Energies= -56.515935 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.310 7.379 46.598 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.380 Vibrational 21.533 1.417 0.777 Vibration 1 0.818 1.339 0.766 Q Log10(Q) Ln(Q) Total Bot 0.460087D-07 -7.337160 -16.894436 Total V=0 0.212272D+09 8.326892 19.173378 Vib (Bot) 0.243315D-15 -15.613831 -35.952174 Vib (Bot) 1 0.369842D+00 -0.431984 -0.994679 Vib (V=0) 0.112259D+01 0.050222 0.115640 Vib (V=0) 1 0.112192D+01 0.049961 0.115041 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.684740D+02 1.835525 4.226453 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000001615 0.000022318 2 1 0.000000899 -0.000001216 -0.000007023 3 1 -0.000000899 -0.000001216 -0.000007023 4 1 0.000000000 0.000000818 -0.000008273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022318 RMS 0.000007489 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 0.78566 Y1 0.00000 0.78566 Z1 0.00000 0.00000 0.04907 X2 -0.35731 0.16528 -0.05839 0.37366 Y2 0.16528 -0.16646 0.03372 -0.17885 0.16713 Z2 -0.09194 0.05309 -0.01637 0.07244 -0.04183 X3 -0.35731 -0.16528 0.05839 -0.01993 -0.02124 Y3 -0.16528 -0.16646 0.03372 0.02124 0.01142 Z3 0.09194 0.05309 -0.01637 -0.01118 -0.00314 X4 -0.07105 0.00000 0.00000 0.00358 0.03482 Y4 0.00000 -0.45274 -0.06745 -0.00767 -0.01209 Z4 0.00000 -0.10618 -0.01634 -0.00287 0.01125 Z2 X3 Y3 Z3 X4 Z2 0.01976 X3 0.01118 0.37366 Y3 -0.00314 0.17885 0.16713 Z3 -0.00170 -0.07244 -0.04183 0.01976 X4 0.00831 0.00358 -0.03482 -0.00831 0.06389 Y4 -0.00811 0.00767 -0.01209 -0.00811 0.00000 Z4 -0.00170 0.00287 0.01125 -0.00170 0.00000 Y4 Z4 Y4 0.47693 Z4 0.08367 0.01975 ITU= 0 Eigenvalues --- 0.02032 0.14405 0.14405 0.50756 1.01871 Eigenvalues --- 1.01873 Angle between quadratic step and forces= 28.47 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000001 0.000245 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 -0.11326 0.00002 0.00000 0.00059 0.00084 -0.11242 X2 1.61346 0.00000 0.00000 0.00014 0.00014 1.61360 Y2 -0.93153 0.00000 0.00000 -0.00008 -0.00008 -0.93162 Z2 0.26428 -0.00001 0.00000 -0.00052 -0.00028 0.26400 X3 -1.61346 0.00000 0.00000 -0.00014 -0.00014 -1.61360 Y3 -0.93153 0.00000 0.00000 -0.00008 -0.00008 -0.93162 Z3 0.26428 -0.00001 0.00000 -0.00052 -0.00028 0.26400 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 1.86307 0.00000 0.00000 0.00016 0.00016 1.86323 Z4 0.26428 -0.00001 0.00000 -0.00053 -0.00028 0.26400 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000839 0.001800 YES RMS Displacement 0.000291 0.001200 YES Predicted change in Energy=-1.278117D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-145|Freq|RB3LYP|6-31G|H3N1|JQ411|23-Nov-2012|0||# freq b 3lyp/6-31g nosymm geom=connectivity||NH3 frequency jialei||0,1|N,0.,0. ,-0.05993585|H,0.85380714,-0.49294578,0.13985032|H,-0.85380714,-0.4929 4578,0.13985032|H,0.,0.98589157,0.13985032||Version=EM64W-G09RevC.01|H F=-56.5318862|RMSD=1.804e-009|RMSF=7.489e-006|ZeroPoint=0.0340547|Ther mal=0.0371474|Dipole=0.,0.,0.526798|DipoleDeriv=-0.3968258,0.,0.,0.,-0 .3968433,0.0000115,0.,-0.0000008,-1.2176912,0.1053028,0.0467175,-0.057 5759,0.0467131,0.1592523,0.033242,-0.1168172,0.0674481,0.4059012,0.105 3028,-0.0467175,0.0575759,-0.0467131,0.1592523,0.033242,0.1168172,0.06 74481,0.4059012,0.1862202,0.,0.,0.,0.0783387,-0.0664956,0.,-0.1348954, 0.4058889|Polar=8.5762418,0.,8.5762899,0.,0.0000218,3.0256527|PG=C03V [C3(N1),3SGV(H1)]|NImag=0||0.78566389,0.,0.78566340,0.,0.00000482,0.04 907462,-0.35730727,0.16527548,-0.05838578,0.37365889,0.16527779,-0.166 45965,0.03372234,-0.17885162,0.16713402,-0.09193566,0.05308522,-0.0163 6550,0.07244057,-0.04183277,0.01976419,-0.35730727,-0.16527548,0.05838 578,-0.01993299,-0.02124411,0.01118361,0.37365889,-0.16527779,-0.16645 965,0.03372234,0.02124411,0.01141958,-0.00314287,0.17885162,0.16713402 ,0.09193566,0.05308522,-0.01636550,-0.01118361,-0.00314287,-0.00169593 ,-0.07244057,-0.04183277,0.01976419,-0.07104935,0.,0.,0.00358137,0.034 81793,0.00831148,0.00358137,-0.03481793,-0.00831148,0.06388660,0.,-0.4 5274410,-0.06744951,-0.00766797,-0.01209396,-0.00810958,0.00766797,-0. 01209396,-0.00810958,0.,0.47693202,0.,-0.10617527,-0.01634361,-0.00287 118,0.01125330,-0.00170276,0.00287118,0.01125330,-0.00170276,0.,0.0836 6867,0.01974913||0.,-0.00000162,-0.00002232,-0.00000090,0.00000122,0.0 0000702,0.00000090,0.00000122,0.00000702,0.,-0.00000082,0.00000827|||@ The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson 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 Nov 23 16:23:02 2012.