Entering Link 1 = C:\G09W\l1.exe PID= 3384. 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-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\mb3210\Matt\3rdyearcomplab\NH3_FREQ\NH3_FREQ_mb3210.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 -0.58685 0.04695 0. H -0.25353 -0.89586 0. H -0.25352 0.51835 0.8165 H -0.25352 0.51835 -0.8165 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 -0.586854 0.046948 0.000000 2 1 0 -0.253533 -0.895865 0.000000 3 1 0 -0.253515 0.518349 0.816497 4 1 0 -0.253515 0.518349 -0.816497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000000 0.000000 3 H 1.000000 1.632993 0.000000 4 H 1.000000 1.632993 1.632993 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): 311.9520801 311.9518750 188.0456685 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 12.0848820096 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) = -56.5566413620 A.U. after 10 cycles Convg = 0.5201D-09 -V/T = 2.0081 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= 4.29D+00 1.28D+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= 2.19D-01 2.11D-01. 12 vectors produced by pass 2 Test12= 8.33D-16 6.67D-09 XBig12= 1.45D-03 1.43D-02. 12 vectors produced by pass 3 Test12= 8.33D-16 6.67D-09 XBig12= 7.61D-07 3.62D-04. 11 vectors produced by pass 4 Test12= 8.33D-16 6.67D-09 XBig12= 2.28D-10 7.75D-06. 4 vectors produced by pass 5 Test12= 8.33D-16 6.67D-09 XBig12= 4.70D-14 8.38D-08. Inverted reduced A of dimension 63 with in-core refinement. Isotropic polarizability for W= 0.000000 8.06 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 -- -14.29693 -0.84375 -0.45870 -0.45870 -0.24294 Alpha virt. eigenvalues -- 0.08637 0.17688 0.17688 0.68444 0.68444 Alpha virt. eigenvalues -- 0.71649 0.87451 0.88827 0.88827 1.11418 Alpha virt. eigenvalues -- 1.43213 1.43213 1.90050 2.08379 2.22045 Alpha virt. eigenvalues -- 2.22045 2.42718 2.42718 2.72733 3.01137 Alpha virt. eigenvalues -- 3.01137 3.26987 3.44047 3.44047 3.94352 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.677944 0.351508 0.351508 0.351508 2 H 0.351508 0.468368 -0.032016 -0.032016 3 H 0.351508 -0.032016 0.468368 -0.032016 4 H 0.351508 -0.032016 -0.032016 0.468368 Mulliken atomic charges: 1 1 N -0.732468 2 H 0.244156 3 H 0.244156 4 H 0.244156 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 -0.468394 2 H 0.156130 3 H 0.156132 4 H 0.156132 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): = 35.5277 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6447 Y= 0.0000 Z= 0.0000 Tot= 1.6447 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4097 YY= -5.9781 ZZ= -5.9781 XY= 0.0773 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9544 YY= 1.4772 ZZ= 1.4772 XY= 0.0773 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.4936 YYY= -1.6712 ZZZ= 0.0000 XYY= 3.6823 XXY= -0.4887 XXZ= 0.0000 XZZ= 3.6787 YZZ= 0.5486 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25.4367 YYYY= -9.5549 ZZZZ= -9.3201 XXXY= 0.7274 XXXZ= 0.0000 YYYX= 0.6455 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.4027 XXZZ= -5.3797 YYZZ= -3.0420 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0455 N-N= 1.208488200958D+01 E-N=-1.560985960765D+02 KE= 5.610338527306D+01 Exact polarizability: 5.420 0.000 9.382 0.000 0.000 9.382 Approx polarizability: 6.194 0.000 11.300 0.000 0.000 11.300 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 --- -428.1543 -426.5646 -385.9270 -0.0002 0.0013 0.0018 Low frequencies --- 790.0724 1653.0440 1653.0791 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 -- 790.0719 1652.8261 1652.8558 Red. masses -- 1.1863 1.0708 1.0708 Frc consts -- 0.4363 1.7234 1.7235 IR Inten -- 216.3166 19.3771 19.3767 Atom AN X Y Z X Y Z X Y Z 1 7 0.12 0.00 0.00 0.00 0.07 0.00 0.00 0.00 -0.07 2 1 -0.54 -0.18 0.00 0.23 0.13 0.00 0.00 0.00 0.77 3 1 -0.54 0.09 0.16 -0.11 -0.55 0.39 0.20 -0.39 0.10 4 1 -0.54 0.09 -0.16 -0.11 -0.55 -0.39 -0.20 0.39 0.10 4 5 6 A A A Frequencies -- 3655.1450 3814.4843 3814.5451 Red. masses -- 1.0225 1.0930 1.0930 Frc consts -- 8.0484 9.3700 9.3703 IR Inten -- 0.0070 1.3512 1.3517 Atom AN X Y Z X Y Z X Y Z 1 7 -0.03 0.00 0.00 0.00 0.00 0.08 0.00 0.08 0.00 2 1 0.16 -0.56 0.00 0.00 0.00 0.02 0.27 -0.77 0.00 3 1 0.16 0.28 0.48 -0.23 -0.34 -0.57 -0.13 -0.18 -0.34 4 1 0.16 0.28 -0.48 0.23 0.34 -0.57 -0.13 -0.18 0.34 ------------------- - 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 -- 5.78532 5.78532 9.59736 X 0.00000 0.00001 1.00000 Y 0.00000 1.00000 -0.00001 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.97132 14.97131 9.02476 Rotational constants (GHZ): 311.95208 311.95187 188.04567 Zero-point vibrational energy 91992.4 (Joules/Mol) 21.98671 (Kcal/Mol) Vibrational temperatures: 1136.74 2378.05 2378.09 5258.93 5488.19 (Kelvin) 5488.27 Zero-point correction= 0.035038 (Hartree/Particle) Thermal correction to Energy= 0.037957 Thermal correction to Enthalpy= 0.038901 Thermal correction to Gibbs Free Energy= 0.017034 Sum of electronic and zero-point Energies= -56.521603 Sum of electronic and thermal Energies= -56.518684 Sum of electronic and thermal Enthalpies= -56.517740 Sum of electronic and thermal Free Energies= -56.539607 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.818 6.716 46.024 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.355 Vibrational 22.041 0.754 0.228 Q Log10(Q) Ln(Q) Total Bot 0.146191D-07 -7.835079 -18.040936 Total V=0 0.191105D+09 8.281273 19.068336 Vib (Bot) 0.782794D-16 -16.106352 -37.086247 Vib (V=0) 0.102329D+01 0.010000 0.023025 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.676283D+02 1.830128 4.214026 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.019935907 -0.000003066 0.000000000 2 1 0.006645400 -0.010140601 0.000000000 3 1 0.006645254 0.005071833 0.008782661 4 1 0.006645254 0.005071833 -0.008782661 ------------------------------------------------------------------- Cartesian Forces: Max 0.019935907 RMS 0.008358975 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 0.16289 Y1 -0.00005 0.73119 Z1 0.00000 0.00000 0.73119 X2 -0.05427 0.17985 0.00000 0.05664 Y2 0.12412 -0.42804 0.00000 -0.14478 0.45923 Z2 0.00000 0.00000 -0.05942 0.00000 0.00000 X3 -0.05431 -0.08990 -0.15572 -0.00119 0.01033 Y3 -0.06203 -0.15158 -0.15962 -0.01754 -0.01559 Z3 -0.10746 -0.15961 -0.33588 -0.00180 0.00432 X4 -0.05431 -0.08990 0.15572 -0.00119 0.01033 Y4 -0.06203 -0.15158 0.15962 -0.01754 -0.01559 Z4 0.10746 0.15961 -0.33588 0.00180 -0.00432 Z2 X3 Y3 Z3 X4 Z2 0.05581 X3 0.01428 0.05669 Y3 -0.03446 0.07236 0.15666 Z3 0.00181 0.12535 0.17469 0.35837 X4 -0.01428 -0.00119 0.00721 -0.01609 0.05669 Y4 0.03446 0.00721 0.01051 -0.01939 0.07236 Z4 0.00181 0.01609 0.01939 -0.02429 -0.12535 Y4 Z4 Y4 0.15666 Z4 -0.17469 0.35837 ITU= 0 Eigenvalues --- 0.05425 0.13326 0.13326 0.58615 0.99615 Eigenvalues --- 0.99618 Angle between quadratic step and forces= 57.94 degrees. Linear search not attempted -- first point. TrRot= -0.040477 -0.000002 0.000000 0.000001 0.000000 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.10899 -0.01994 0.00000 -0.09838 -0.13886 -1.24785 Y1 0.08872 0.00000 0.00000 -0.00001 -0.00001 0.08871 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -0.47911 0.00665 0.00000 0.08676 0.04628 -0.43282 Y2 -1.69294 -0.01014 0.00000 0.02746 0.02746 -1.66548 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -0.47907 0.00665 0.00000 0.08676 0.04629 -0.43279 Y3 0.97954 0.00507 0.00000 -0.01372 -0.01372 0.96581 Z3 1.54296 0.00878 0.00000 -0.02378 -0.02378 1.51917 X4 -0.47907 0.00665 0.00000 0.08676 0.04629 -0.43279 Y4 0.97954 0.00507 0.00000 -0.01372 -0.01372 0.96581 Z4 -1.54296 -0.00878 0.00000 0.02378 0.02378 -1.51917 Item Value Threshold Converged? Maximum Force 0.019936 0.000450 NO RMS Force 0.008359 0.000300 NO Maximum Displacement 0.138855 0.001800 NO RMS Displacement 0.048278 0.001200 NO Predicted change in Energy=-1.427749D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP72|Freq|RB3LYP|6-31G(d,p)|H3N1|MB3210|18-Jan-2013|0|| # freq b3lyp/6-31g(d,p) nosymm geom=connectivity||NH3 optimisation||0, 1|N,-0.58685444,0.04694836,0.|H,-0.25353254,-0.89586473,0.|H,-0.253515 33,0.51834853,0.81649673|H,-0.25351533,0.51834853,-0.81649673||Version =EM64W-G09RevC.01|HF=-56.5566414|RMSD=5.201e-010|RMSF=8.359e-003|ZeroP oint=0.0350381|Thermal=0.0379571|Dipole=0.6470775,-0.0000083,0.|Dipole Deriv=-0.708546,0.0000012,0.,-0.0000105,-0.3483201,0.,0.,0.,-0.3483165 ,0.2361804,0.1600172,0.,0.0819686,0.0685569,0.,0.,0.,0.1636526,0.23618 28,-0.0800092,-0.138584,-0.040979,0.1398816,-0.0411737,-0.0709866,-0.0 411739,0.092332,0.2361828,-0.0800092,0.138584,-0.040979,0.1398816,0.04 11737,0.0709866,0.0411739,0.092332|Polar=5.4196483,0.0000494,9.3822467 ,0.,0.,9.3822914|PG=C03V [C3(N1),3SGV(H1)]|NImag=0||0.16289449,-0.0000 5034,0.73119339,0.,0.,0.73118949,-0.05427132,0.17985409,0.,0.05664442, 0.12411610,-0.42804303,0.,-0.14477912,0.45923130,0.,0.,-0.05942334,0., 0.,0.05580923,-0.05431159,-0.08990187,-0.15571597,-0.00118655,0.010331 51,0.01428344,0.05669168,-0.06203288,-0.15157518,-0.15962210,-0.017537 49,-0.01559413,-0.03445576,0.07236139,0.15666338,-0.10745865,-0.159614 11,-0.33588307,-0.00180306,0.00432049,0.00180706,0.12534712,0.17468574 ,0.35836749,-0.05431159,-0.08990187,0.15571597,-0.00118655,0.01033151, -0.01428344,-0.00119355,0.00720897,-0.01608541,0.05669168,-0.06203288, -0.15157518,0.15962210,-0.01753749,-0.01559413,0.03445576,0.00720897,0 .01050593,-0.01939213,0.07236139,0.15666338,0.10745865,0.15961411,-0.3 3588307,0.00180306,-0.00432049,0.00180706,0.01608541,0.01939213,-0.024 29147,-0.12534712,-0.17468574,0.35836749||0.01993591,0.00000307,0.,-0. 00664540,0.01014060,0.,-0.00664525,-0.00507183,-0.00878266,-0.00664525 ,-0.00507183,0.00878266|||@ We find comfort among those who agree with us -- growth among those who don't. -- Frank A. Clark Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 18 16:32:49 2013.