Entering Link 1 = C:\G09W\l1.exe PID= 1944. 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 20-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\jrc10\3rdyearlab\NH3_optimized.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_optimisation ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N -0.4036 -1.5333 0. H -0.0062 -2.4705 0. H -0.0062 -1.0648 0.8116 H -0.0062 -1.0647 -0.8117 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 -0.403600 -1.533300 0.000000 2 1 0 -0.006200 -2.470500 0.000000 3 1 0 -0.006200 -1.064800 0.811600 4 1 0 -0.006200 -1.064700 -0.811700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017974 0.000000 3 H 1.017897 1.623172 0.000000 4 H 1.018022 1.623309 1.623300 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): 293.7652706 293.7159082 190.3074547 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 11.8946020796 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) = -56.5577685531 A.U. after 10 cycles Convg = 0.3793D-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 1.27D+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 4.91D-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 -- -14.30567 -0.84466 -0.45031 -0.45029 -0.25317 Alpha virt. eigenvalues -- 0.07986 0.16922 0.16924 0.67850 0.67853 Alpha virt. eigenvalues -- 0.71437 0.87554 0.87558 0.88552 1.13370 Alpha virt. eigenvalues -- 1.41878 1.41881 1.83055 2.09376 2.24213 Alpha virt. eigenvalues -- 2.24225 2.34641 2.34649 2.79252 2.95068 Alpha virt. eigenvalues -- 2.95077 3.19857 3.42890 3.42902 3.90463 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703095 0.337980 0.337992 0.337976 2 H 0.337980 0.487752 -0.032374 -0.032366 3 H 0.337992 -0.032374 0.487720 -0.032365 4 H 0.337976 -0.032366 -0.032365 0.487747 Mulliken atomic charges: 1 1 N -0.717043 2 H 0.239009 3 H 0.239026 4 H 0.239008 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 -0.391094 2 H 0.130352 3 H 0.130378 4 H 0.130364 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): = 113.8628 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8463 Y= -0.0001 Z= 0.0000 Tot= 1.8463 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.7727 YY= -6.1589 ZZ= -6.1588 XY= -2.8310 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4092 YY= 1.2046 ZZ= 1.2047 XY= -2.8310 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.5034 YYY= 27.5622 ZZZ= 0.0002 XYY= 6.9418 XXY= 14.9845 XXZ= 0.0001 XZZ= 2.6009 YZZ= 10.2123 YYZ= 0.0005 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.9510 YYYY= -91.8810 ZZZZ= -9.7158 XXXY= -14.5716 XXXZ= 0.0000 YYYX= -18.7128 YYYZ= -0.0011 ZZZX= 0.0000 ZZZY= -0.0003 XXYY= -27.2307 XXZZ= -4.2547 YYZZ= -20.0763 XXYZ= -0.0001 YYXZ= 0.0000 ZZXY= -3.8951 N-N= 1.189460207963D+01 E-N=-1.556687680855D+02 KE= 5.604586789856D+01 Exact polarizability: 6.067 0.000 9.826 0.000 -0.001 9.827 Approx polarizability: 7.116 0.000 11.922 -0.001 -0.001 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 --- -33.6219 -0.0018 -0.0014 0.0007 15.4749 27.8391 Low frequencies --- 1089.4393 1694.0906 1694.1791 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 -- 1089.4392 1694.0906 1694.1791 Red. masses -- 1.1800 1.0645 1.0644 Frc consts -- 0.8252 1.7999 1.8001 IR Inten -- 145.4670 13.5543 13.5621 Atom AN X Y Z X Y Z X Y Z 1 7 0.12 0.00 0.00 0.00 0.05 -0.05 0.00 -0.05 -0.05 2 1 -0.53 -0.21 0.00 0.19 0.11 0.52 -0.18 -0.10 0.55 3 1 -0.53 0.11 0.18 0.06 -0.66 0.34 0.25 0.08 -0.21 4 1 -0.53 0.11 -0.18 -0.25 -0.12 -0.23 -0.07 0.65 0.33 4 5 6 A A A Frequencies -- 3461.1144 3589.1845 3590.0374 Red. masses -- 1.0272 1.0883 1.0883 Frc consts -- 7.2502 8.2605 8.2645 IR Inten -- 1.0583 0.2703 0.2690 Atom AN X Y Z X Y Z X Y Z 1 7 0.04 0.00 0.00 0.00 0.06 -0.05 0.00 0.05 0.06 2 1 -0.18 0.55 0.00 0.24 -0.59 -0.01 0.19 -0.47 0.02 3 1 -0.18 -0.27 -0.47 0.05 0.08 0.09 -0.31 -0.37 -0.65 4 1 -0.18 -0.28 0.48 -0.29 -0.34 0.61 0.11 0.15 -0.22 ------------------- - 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 -- 6.14348 6.14451 9.48329 X -0.00001 -0.00005 1.00000 Y -0.52390 0.85178 0.00004 Z 0.85178 0.52390 0.00004 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 14.09849 14.09612 9.13331 Rotational constants (GHZ): 293.76527 293.71591 190.30745 Zero-point vibrational energy 90426.0 (Joules/Mol) 21.61233 (Kcal/Mol) Vibrational temperatures: 1567.46 2437.42 2437.54 4979.77 5164.03 (Kelvin) 5165.26 Zero-point correction= 0.034441 (Hartree/Particle) Thermal correction to Energy= 0.037304 Thermal correction to Enthalpy= 0.038249 Thermal correction to Gibbs Free Energy= 0.015365 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= -56.542403 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 21.631 0.364 0.075 Q Log10(Q) Ln(Q) Total Bot 0.856063D-07 -7.067494 -16.273507 Total V=0 0.594888D+09 8.774435 20.203883 Vib (Bot) 0.144738D-15 -15.839416 -36.471604 Vib (V=0) 0.100580D+01 0.002513 0.005786 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.214179D+03 2.330777 5.366812 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000005916 -0.000026777 -0.000078535 2 1 -0.000000492 0.000010465 -0.000006444 3 1 0.000022431 0.000036408 0.000038487 4 1 -0.000016024 -0.000020096 0.000046492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078535 RMS 0.000033170 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 0.22809 Y1 0.00002 0.63143 Z1 0.00015 0.00014 0.63158 X2 -0.07602 0.17856 0.00000 0.07580 Y2 0.11890 -0.36056 -0.00001 -0.14159 0.39652 Z2 0.00000 0.00000 -0.06041 0.00000 0.00001 X3 -0.07605 -0.08933 -0.15470 0.00011 0.01135 Y3 -0.05950 -0.13545 -0.13008 -0.01848 -0.01798 Z3 -0.10306 -0.13006 -0.28569 -0.00243 0.00278 X4 -0.07602 -0.08925 0.15455 0.00011 0.01134 Y4 -0.05942 -0.13542 0.12994 -0.01848 -0.01797 Z4 0.10292 0.12992 -0.28548 0.00242 -0.00278 Z2 X3 Y3 Z3 X4 Z2 0.05986 X3 0.01479 0.07584 Y3 -0.03438 0.07084 0.14403 Z3 0.00028 0.12270 0.14587 0.31250 X4 -0.01478 0.00010 0.00714 -0.01721 0.07581 Y4 0.03438 0.00714 0.00940 -0.01858 0.07076 Z4 0.00028 0.01721 0.01859 -0.02709 -0.12256 Y4 Z4 Y4 0.14400 Z4 -0.14573 0.31229 ITU= 0 Eigenvalues --- 0.09782 0.13744 0.13745 0.55423 0.86353 Eigenvalues --- 0.86395 Angle between quadratic step and forces= 47.85 degrees. Linear search not attempted -- first point. TrRot= -0.000032 -0.000012 -0.000011 0.000003 -0.000005 0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.76269 -0.00001 0.00000 -0.00004 -0.00005 -0.76275 Y1 -2.89752 -0.00003 0.00000 -0.00003 -0.00005 -2.89757 Z1 0.00000 -0.00008 0.00000 -0.00003 -0.00004 -0.00004 X2 -0.01172 0.00000 0.00000 0.00001 0.00000 -0.01171 Y2 -4.66857 0.00001 0.00000 0.00001 0.00000 -4.66857 Z2 0.00000 -0.00001 0.00000 -0.00006 -0.00007 -0.00007 X3 -0.01172 0.00002 0.00000 0.00006 0.00003 -0.01168 Y3 -2.01218 0.00004 0.00000 0.00011 0.00010 -2.01208 Z3 1.53370 0.00004 0.00000 0.00001 -0.00001 1.53370 X4 -0.01172 -0.00002 0.00000 0.00003 0.00001 -0.01170 Y4 -2.01199 -0.00002 0.00000 -0.00004 -0.00005 -2.01204 Z4 -1.53389 0.00005 0.00000 0.00013 0.00012 -1.53377 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000120 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-8.046822D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP64|Freq|RB3LYP|6-31G(d,p)|H3N1|JRC10|20-Jan-2013|0||# freq b3lyp/6-31g(d,p) nosymm geom=connectivity||NH3_optimisation||0,1 |N,-0.4036,-1.5333,0.|H,-0.0062,-2.4705,0.|H,-0.0062,-1.0648,0.8116|H, -0.0062,-1.0647,-0.8117||Version=EM64W-G09RevC.01|HF=-56.5577686|RMSD= 3.793e-010|RMSF=3.317e-005|ZeroPoint=0.0344414|Thermal=0.0373043|Dipol e=0.7264034,-0.0000271,-0.0000044|DipoleDeriv=-0.5555658,-0.0000115,-0 .0000483,-0.0000105,-0.3088502,-0.0000442,0.000012,-0.0000442,-0.30886 51,0.1851766,0.1861317,0.0000151,0.093769,0.044562,-0.0000055,0.000000 6,0.0000215,0.1613165,0.1852016,-0.093055,-0.1611659,-0.0468812,0.1321 48,-0.0505115,-0.0812168,-0.0505366,0.0737846,0.1851876,-0.0930652,0.1 611992,-0.0468774,0.1321401,0.0505613,0.0812041,0.0505593,0.0737639|Po lar=6.0670259,-0.0001858,9.8264576,-0.0003506,-0.0008628,9.8268028|PG= C01 [X(H3N1)]|NImag=0||0.22809365,0.00002273,0.63143192,0.00014602,0.0 0014427,0.63157582,-0.07602142,0.17855551,0.00000315,0.07579979,0.1189 0153,-0.36056495,-0.00000553,-0.14159034,0.39652066,-0.00000100,-0.000 00118,-0.06041128,-0.00000106,0.00000733,0.05985962,-0.07605089,-0.089 32996,-0.15469900,0.00011216,0.01134646,0.01478613,0.07583761,-0.05950 072,-0.13544878,-0.13007573,-0.01848358,-0.01798180,-0.03438161,0.0708 3946,0.14403429,-0.10306366,-0.13006421,-0.28568865,-0.00242695,0.0027 7649,0.00027554,0.12270054,0.14586993,0.31249883,-0.07602133,-0.089248 28,0.15454984,0.00010948,0.01134234,-0.01478407,0.00010113,0.00714484, -0.01720993,0.07581073,-0.05942354,-0.13541819,0.12993699,-0.01848160, -0.01797390,0.03437546,0.00714404,0.00939629,-0.01858220,0.07076110,0. 14399580,0.10291864,0.12992112,-0.28547589,0.00242486,-0.00277830,0.00 027612,0.01721233,0.01858741,-0.02708573,-0.12255583,-0.14573024,0.312 28550||0.00000592,0.00002678,0.00007854,0.00000049,-0.00001046,0.00000 644,-0.00002243,-0.00003641,-0.00003849,0.00001602,0.00002010,-0.00004 649|||@ GETTING A SIMPLE ANSWER FROM A PROFESSOR IS LIKE GETTING A THIMBLE OF WATER FROM A FIRE HYDRANT. -- PROF. LEN SHAPIRO, NDSU 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 Sun Jan 20 09:56:09 2013.