Entering Link 1 = C:\G09W\l1.exe PID= 4760. 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 18-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\nht10\Desktop\3rdyearlab\nicholastsang_nh3_freq.chk ------------------------------------------------ # 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=-5/1,2,3; 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 ------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N -1.44447 0.37537 0. H -1.04702 0.84399 0.8116 H -1.04702 0.84399 -0.8116 H -1.04708 -0.56186 0. 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 -1.444466 0.375366 0.000000 2 1 0 -1.047018 0.843989 0.811599 3 1 0 -1.047018 0.843989 -0.811599 4 1 0 -1.047084 -0.561856 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017971 0.000000 3 H 1.017971 1.623198 0.000000 4 H 1.017987 1.623297 1.623297 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group CS[SG(HN),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Rotational constants (GHZ): 293.7491719 293.7123107 190.3065529 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8944689459 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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. 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=1020743. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5577685591 A.U. after 10 cycles Convg = 0.3788D-09 -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=929672. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=5. 12 vectors produced by pass 0 Test12= 8.33D-16 6.67D-09 XBig12= 4.73D+00 1.32D+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. Inverted reduced A of dimension 63 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. ********************************************************************** Alpha occ. eigenvalues -- -14.30568 -0.84466 -0.45031 -0.45029 -0.25317 Alpha virt. eigenvalues -- 0.07985 0.16923 0.16923 0.67850 0.67853 Alpha virt. eigenvalues -- 0.71437 0.87555 0.87555 0.88552 1.13371 Alpha virt. eigenvalues -- 1.41877 1.41881 1.83052 2.09376 2.24216 Alpha virt. eigenvalues -- 2.24223 2.34639 2.34643 2.79253 2.95067 Alpha virt. eigenvalues -- 2.95072 3.19853 3.42893 3.42897 3.90462 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703109 0.337975 0.337975 0.337975 2 H 0.337975 0.487754 -0.032374 -0.032365 3 H 0.337975 -0.032374 0.487754 -0.032365 4 H 0.337975 -0.032365 -0.032365 0.487740 Mulliken atomic charges: 1 1 N -0.717036 2 H 0.239010 3 H 0.239010 4 H 0.239015 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 -0.391058 2 H 0.130350 3 H 0.130350 4 H 0.130359 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): = 97.6246 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= -13.6164 YY= -6.1588 ZZ= -6.1593 XY= 0.6933 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9716 YY= 2.4860 ZZ= 2.4856 XY= 0.6933 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 46.0206 YYY= -7.7045 ZZZ= 0.0000 XYY= 9.2717 XXY= -5.1115 XXZ= 0.0000 XZZ= 9.0120 YZZ= -1.5431 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -127.3723 YYYY= -16.0775 ZZZZ= -9.7162 XXXY= 17.2753 XXXZ= 0.0000 YYYX= 10.9531 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -18.2605 XXZZ= -16.3422 YYZZ= -3.5293 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.6754 N-N= 1.189446894590D+01 E-N=-1.556684687634D+02 KE= 5.604582226040D+01 Exact polarizability: 6.067 0.000 9.827 0.000 0.000 9.827 Approx polarizability: 7.116 0.000 11.923 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 --- -26.9385 -0.0014 -0.0009 0.0006 13.5447 28.1657 Low frequencies --- 1089.5521 1694.1012 1694.2078 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 -- 1089.5521 1694.1012 1694.2078 Red. masses -- 1.1800 1.0644 1.0644 Frc consts -- 0.8253 1.7999 1.8001 IR Inten -- 145.4405 13.5583 13.5536 Atom AN X Y Z X Y Z X Y Z 1 7 0.12 0.00 0.00 0.00 0.00 0.07 0.00 0.07 0.00 2 1 -0.53 0.11 0.18 -0.22 0.39 -0.08 -0.13 -0.53 0.39 3 1 -0.53 0.11 -0.18 0.22 -0.39 -0.08 -0.13 -0.53 -0.39 4 1 -0.53 -0.21 0.00 0.00 0.00 -0.76 0.26 0.15 0.00 4 5 6 A A A Frequencies -- 3460.9847 3589.4098 3589.5184 Red. masses -- 1.0272 1.0884 1.0883 Frc consts -- 7.2497 8.2616 8.2620 IR Inten -- 1.0593 0.2697 0.2711 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 0.00 0.00 0.00 0.08 0.00 0.00 0.00 0.08 2 1 0.18 0.27 0.47 -0.15 -0.17 -0.34 -0.27 -0.34 -0.56 3 1 0.18 0.27 -0.47 -0.15 -0.17 0.34 0.27 0.34 -0.56 4 1 0.18 -0.55 0.00 0.31 -0.75 0.00 0.00 0.00 0.02 ------------------- - 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 -- 6.14382 6.14459 9.48334 X 0.00008 0.00000 1.00000 Y 1.00000 0.00000 -0.00008 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 14.09772 14.09595 9.13326 Rotational constants (GHZ): 293.74917 293.71231 190.30655 Zero-point vibrational energy 90424.4 (Joules/Mol) 21.61194 (Kcal/Mol) Vibrational temperatures: 1567.62 2437.43 2437.58 4979.58 5164.35 (Kelvin) 5164.51 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 0.856652D-07 -7.067196 -16.272819 Total V=0 0.594907D+09 8.774449 20.203916 Vib (Bot) 0.144833D-15 -15.839133 -36.470952 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 0.000006802 -0.000007174 0.000000000 2 1 -0.000003807 -0.000009198 0.000001628 3 1 -0.000003807 -0.000009198 -0.000001628 4 1 0.000000813 0.000025571 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025571 RMS 0.000008925 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 0.00005 0.63144 Z1 0.00000 0.00000 0.63146 X2 -0.07605 -0.08929 -0.15462 0.07583 Y2 -0.05947 -0.13545 -0.13000 0.07081 0.14403 Z2 -0.10299 -0.12999 -0.28553 0.12262 0.14579 X3 -0.07605 -0.08929 0.15462 0.00011 0.00714 Y3 -0.05947 -0.13545 0.13000 0.00714 0.00940 Z3 0.10299 0.12999 -0.28553 0.01721 0.01858 X4 -0.07601 0.17854 0.00000 0.00011 -0.01848 Y4 0.11888 -0.36055 0.00000 0.01134 -0.01797 Z4 0.00000 0.00000 -0.06041 0.01479 -0.03438 Z2 X3 Y3 Z3 X4 Z2 0.31235 X3 -0.01721 0.07583 Y3 -0.01858 0.07081 0.14403 Z3 -0.02710 -0.12262 -0.14579 0.31235 X4 -0.00242 0.00011 -0.01848 0.00242 0.07580 Y4 0.00278 0.01134 -0.01797 -0.00278 -0.14157 Z4 0.00028 -0.01479 0.03438 0.00028 0.00000 Y4 Z4 Y4 0.39649 Z4 0.00000 0.05986 ITU= 0 Eigenvalues --- 0.09784 0.13744 0.13745 0.55420 0.86365 Eigenvalues --- 0.86367 Angle between quadratic step and forces= 40.17 degrees. Linear search not attempted -- first point. TrRot= -0.000007 0.000000 0.000000 -0.000002 0.000000 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.72965 0.00001 0.00000 -0.00001 -0.00001 -2.72966 Y1 0.70934 -0.00001 0.00000 0.00002 0.00003 0.70937 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -1.97858 0.00000 0.00000 0.00000 0.00000 -1.97858 Y2 1.59491 -0.00001 0.00000 -0.00007 -0.00006 1.59485 Z2 1.53370 0.00000 0.00000 0.00003 0.00003 1.53373 X3 -1.97858 0.00000 0.00000 0.00000 0.00000 -1.97858 Y3 1.59491 -0.00001 0.00000 -0.00007 -0.00006 1.59485 Z3 -1.53370 0.00000 0.00000 -0.00003 -0.00003 -1.53373 X4 -1.97870 0.00000 0.00000 0.00002 0.00001 -1.97869 Y4 -1.06175 0.00003 0.00000 0.00009 0.00009 -1.06166 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000092 0.001800 YES RMS Displacement 0.000040 0.001200 YES Predicted change in Energy=-1.619476D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP80|Freq|RB3LYP|6-31G(d,p)|H3N1|NHT10|18-Oct-2012|0||# freq b3lyp/6-31g(d,p) nosymm geom=connectivity||NH3 Frequency||0,1|N, -1.444466,0.375366,0.|H,-1.047018,0.843989,0.811599|H,-1.047018,0.8439 89,-0.811599|H,-1.047084,-0.561856,0.||Version=EM64W-G09RevC.01|HF=-56 .5577686|RMSD=3.788e-010|RMSF=8.925e-006|ZeroPoint=0.0344408|Thermal=0 .0373037|Dipole=0.7264295,-0.000006,0.|DipoleDeriv=-0.555502,0.0000115 ,0.,0.000011,-0.3088332,0.,0.,0.,-0.3088396,0.1851639,-0.0930646,-0.16 12049,-0.0468887,0.1321288,-0.0505586,-0.0812138,-0.0505425,0.0737562, 0.1851639,-0.0930646,0.1612049,-0.0468887,0.1321288,0.0505586,0.081213 8,0.0505425,0.0737562,0.1851742,0.1861177,0.,0.0937664,0.0445755,0.,0. ,0.,0.1613271|Polar=6.0673302,0.0003442,9.8272859,0.,0.,9.8265446|PG=C S [SG(H1N1),X(H2)]|NImag=0||0.22811334,0.00005047,0.63143966,0.,0.,0.6 3146322,-0.07604973,-0.08929335,-0.15461868,0.07583497,-0.05946566,-0. 13544723,-0.12999949,0.07080822,0.14402541,-0.10298588,-0.12998647,-0. 28552537,0.12262158,0.14579063,0.31234711,-0.07604973,-0.08929335,0.15 461868,0.00010570,0.00714122,-0.01721099,0.07583497,-0.05946566,-0.135 44723,0.12999949,0.00714122,0.00939601,-0.01858398,0.07080822,0.144025 41,0.10298588,0.12998647,-0.28552537,0.01721099,0.01858398,-0.02709880 ,-0.12262158,-0.14579063,0.31234711,-0.07601388,0.17853622,0.,0.000109 06,-0.01848378,-0.00242472,0.00010906,-0.01848378,0.00242472,0.0757957 6,0.11888084,-0.36054520,0.,0.01134391,-0.01797419,0.00277982,0.011343 91,-0.01797419,-0.00277982,-0.14156866,0.39649358,0.,0.,-0.06041249,0. 01478611,-0.03437513,0.00027706,-0.01478611,0.03437513,0.00027706,0.,0 .,0.05985837||-0.00000680,0.00000717,0.,0.00000381,0.00000920,-0.00000 163,0.00000381,0.00000920,0.00000163,-0.00000081,-0.00002557,0.|||@ I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792 Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 18 21:53:22 2012.