Entering Link 1 = C:\G09W\l1.exe PID= 3344. 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-Feb-2013 ****************************************** %chk=H:\3rdyearlab\BH3\NH3\NH3_frequency.chk ------------------------------------------------- # freq b3lyp/6-311g(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=4,6=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 -1.71039 -1.24189 0.8165 H -1.37707 -2.18471 0.8165 H -1.37705 -0.77049 1.63299 H -1.37705 -0.77049 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 -1.710388 -1.241892 0.816497 2 1 0 -1.377066 -2.184705 0.816497 3 1 0 -1.377049 -0.770492 1.632993 4 1 0 -1.377049 -0.770492 0.000000 --------------------------------------------------------------------- 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): 311.9520796 311.9518750 188.0456660 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0848819750 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 36 NBsUse= 36 1.00D-06 NBFU= 36 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 6.29D+03 ExpMxC= 9.49D+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=1162419. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5752201862 A.U. after 10 cycles Convg = 0.2592D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 36 NOA= 5 NOB= 5 NVA= 31 NVB= 31 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=1068839. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=5. 12 vectors produced by pass 0 Test12= 1.03D-15 6.67D-09 XBig12= 4.60D+00 1.36D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.03D-15 6.67D-09 XBig12= 3.86D-01 2.96D-01. 12 vectors produced by pass 2 Test12= 1.03D-15 6.67D-09 XBig12= 4.73D-03 3.08D-02. 12 vectors produced by pass 3 Test12= 1.03D-15 6.67D-09 XBig12= 4.27D-06 9.88D-04. 11 vectors produced by pass 4 Test12= 1.03D-15 6.67D-09 XBig12= 2.93D-09 2.01D-05. 4 vectors produced by pass 5 Test12= 1.03D-15 6.67D-09 XBig12= 1.12D-12 4.04D-07. 1 vectors produced by pass 6 Test12= 1.03D-15 6.67D-09 XBig12= 6.40D-16 9.48D-09. Inverted reduced A of dimension 64 with in-core refinement. Isotropic polarizability for W= 0.000000 9.23 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 -- -14.27085 -0.84757 -0.46386 -0.46386 -0.25082 Alpha virt. eigenvalues -- 0.04327 0.12039 0.12039 0.35275 0.35275 Alpha virt. eigenvalues -- 0.46363 0.60210 0.72302 0.72302 0.88936 Alpha virt. eigenvalues -- 1.12979 1.12979 1.52198 1.60230 1.63450 Alpha virt. eigenvalues -- 1.63451 1.90332 1.90332 2.08397 2.36713 Alpha virt. eigenvalues -- 2.36714 2.49108 2.67666 2.67666 2.85211 Alpha virt. eigenvalues -- 3.06735 3.06735 3.89744 4.79038 4.79038 Alpha virt. eigenvalues -- 35.64550 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.440707 0.380804 0.380805 0.380805 2 H 0.380804 0.499508 -0.037343 -0.037343 3 H 0.380805 -0.037343 0.499508 -0.037344 4 H 0.380805 -0.037343 -0.037344 0.499508 Mulliken atomic charges: 1 1 N -0.583122 2 H 0.194374 3 H 0.194374 4 H 0.194374 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 -0.467189 2 H 0.155727 3 H 0.155731 4 H 0.155731 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): = 201.2347 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5455 Y= 0.0000 Z= 0.0000 Tot= 1.5455 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.9386 YY= -6.0672 ZZ= -6.0673 XY= -1.9193 XZ= 1.2619 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2476 YY= 2.6238 ZZ= 2.6238 XY= -1.9193 XZ= 1.2619 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 56.5858 YYY= 21.7544 ZZZ= -14.8618 XYY= 12.8908 XXY= 17.3101 XXZ= -11.3808 XZZ= 11.5377 YZZ= 8.3852 YYZ= -4.9539 XYZ= -1.5671 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -183.2448 YYYY= -61.6592 ZZZZ= -34.0071 XXXY= -70.2731 XXXZ= 46.2021 YYYX= -41.0345 YYYZ= 17.7624 ZZZX= 26.5789 ZZZY= 20.5395 XXYY= -42.9774 XXZZ= -30.7728 YYZZ= -18.7602 XXYZ= 14.1336 YYXZ= 10.5253 ZZXY= -15.4008 N-N= 1.208488197504D+01 E-N=-1.564864502687D+02 KE= 5.645239972043D+01 Exact polarizability: 7.795 0.000 9.949 0.000 0.000 9.949 Approx polarizability: 8.914 0.000 12.213 0.000 0.000 12.213 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 --- -406.0321 -404.6225 -369.4330 -0.0011 -0.0010 0.0004 Low frequencies --- 824.3974 1647.4015 1647.4216 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 -- 824.3973 1647.2513 1647.2718 Red. masses -- 1.1861 1.0709 1.0709 Frc consts -- 0.4750 1.7121 1.7121 IR Inten -- 215.3624 24.0744 24.0731 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 -0.54 -0.19 0.00 0.00 0.00 0.77 0.23 0.13 0.00 3 1 -0.54 0.09 0.16 0.20 -0.39 0.10 -0.11 -0.55 0.39 4 1 -0.54 0.09 -0.16 -0.20 0.39 0.10 -0.11 -0.55 -0.39 4 5 6 A A A Frequencies -- 3630.1028 3773.4216 3773.5580 Red. masses -- 1.0226 1.0928 1.0928 Frc consts -- 7.9398 9.1680 9.1687 IR Inten -- 0.0218 1.0290 1.0292 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 -0.55 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 0.00447 0.99999 -0.00001 Z 0.99999 -0.00447 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 91490.4 (Joules/Mol) 21.86673 (Kcal/Mol) Vibrational temperatures: 1186.12 2370.02 2370.05 5222.90 5429.11 (Kelvin) 5429.30 Zero-point correction= 0.034847 (Hartree/Particle) Thermal correction to Energy= 0.037756 Thermal correction to Enthalpy= 0.038701 Thermal correction to Gibbs Free Energy= 0.016846 Sum of electronic and zero-point Energies= -56.540373 Sum of electronic and thermal Energies= -56.537464 Sum of electronic and thermal Enthalpies= -56.536520 Sum of electronic and thermal Free Energies= -56.558374 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.692 6.662 45.997 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.355 Vibrational 21.915 0.700 0.201 Q Log10(Q) Ln(Q) Total Bot 0.178393D-07 -7.748622 -17.841861 Total V=0 0.190452D+09 8.279786 19.064912 Vib (Bot) 0.955223D-16 -16.019895 -36.887172 Vib (V=0) 0.101979D+01 0.008513 0.019601 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 -0.017175163 -0.000003832 0.000000006 2 1 0.005725985 -0.009285937 0.000000000 3 1 0.005724588 0.004644883 0.008043474 4 1 0.005724590 0.004644886 -0.008043480 ------------------------------------------------------------------- Cartesian Forces: Max 0.017175163 RMS 0.007371615 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 0.16730 Y1 -0.00004 0.71701 Z1 0.00000 0.00000 0.71702 X2 -0.05576 0.17550 0.00000 0.05644 Y2 0.12241 -0.41882 0.00000 -0.14170 0.45076 Z2 0.00000 0.00000 -0.05922 0.00000 0.00000 X3 -0.05577 -0.08773 -0.15194 -0.00034 0.00965 Y3 -0.06119 -0.14910 -0.15570 -0.01690 -0.01597 Z3 -0.10597 -0.15569 -0.32890 -0.00138 0.00346 X4 -0.05577 -0.08773 0.15194 -0.00034 0.00965 Y4 -0.06119 -0.14910 0.15570 -0.01690 -0.01597 Z4 0.10597 0.15569 -0.32890 0.00138 -0.00346 Z2 X3 Y3 Z3 X4 Z2 0.05572 X3 0.01394 0.05646 Y3 -0.03416 0.07083 0.15446 Z3 0.00175 0.12267 0.17104 0.35198 X4 -0.01394 -0.00035 0.00726 -0.01532 0.05646 Y4 0.03416 0.00726 0.01061 -0.01882 0.07083 Z4 0.00175 0.01532 0.01882 -0.02483 -0.12267 Y4 Z4 Y4 0.15446 Z4 -0.17104 0.35198 ITU= 0 Eigenvalues --- 0.05893 0.13247 0.13247 0.57953 0.97497 Eigenvalues --- 0.97502 Angle between quadratic step and forces= 57.07 degrees. Linear search not attempted -- first point. TrRot= -0.030628 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 -3.23217 -0.01718 0.00000 -0.07444 -0.10507 -3.33723 Y1 -2.34684 0.00000 0.00000 0.00000 0.00000 -2.34684 Z1 1.54296 0.00000 0.00000 0.00000 0.00000 1.54296 X2 -2.60228 0.00573 0.00000 0.06565 0.03502 -2.56726 Y2 -4.12849 -0.00929 0.00000 0.01706 0.01706 -4.11143 Z2 1.54296 0.00000 0.00000 0.00000 0.00000 1.54296 X3 -2.60225 0.00572 0.00000 0.06565 0.03502 -2.56722 Y3 -1.45602 0.00464 0.00000 -0.00853 -0.00853 -1.46455 Z3 3.08591 0.00804 0.00000 -0.01477 -0.01477 3.07115 X4 -2.60225 0.00572 0.00000 0.06565 0.03502 -2.56722 Y4 -1.45602 0.00464 0.00000 -0.00853 -0.00853 -1.46455 Z4 0.00000 -0.00804 0.00000 0.01477 0.01477 0.01477 Item Value Threshold Converged? Maximum Force 0.017175 0.000450 NO RMS Force 0.007372 0.000300 NO Maximum Displacement 0.105066 0.001800 NO RMS Displacement 0.036045 0.001200 NO Predicted change in Energy=-9.654405D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-265|Freq|RB3LYP|6-311G(d,p)|H3N1|AJG110|20-Feb-2013|0||# freq b3lyp/6-311g(d,p) nosymm geom=connectivity||NH3_Optimisation||0, 1|N,-1.71038828,-1.24189197,0.81649673|H,-1.37706639,-2.18470506,0.816 49673|H,-1.37704918,-0.77049179,1.63299347|H,-1.37704918,-0.77049179,0 .||Version=EM64W-G09RevC.01|HF=-56.5752202|RMSD=2.592e-009|RMSF=7.372e -003|ZeroPoint=0.0348469|Thermal=0.0377564|Dipole=0.6080557,-0.0000079 ,0.|DipoleDeriv=-0.7056362,-0.0000009,0.,-0.0000231,-0.3479637,0.,0.,0 .,-0.3479661,0.2352062,0.1454954,0.,0.0833748,0.0596369,0.,0.,0.,0.172 3376,0.235215,-0.0727472,-0.1260075,-0.0416758,0.1441634,-0.0487979,-0 .0722055,-0.0487927,0.0878142,0.235215,-0.0727472,0.1260075,-0.0416758 ,0.1441634,0.0487979,0.0722055,0.0487927,0.0878142|Polar=7.7953025,0.0 000323,9.9486764,0.,0.,9.9486923|PG=C03V [C3(N1),3SGV(H1)]|NImag=0||0. 16729700,-0.00003776,0.71700720,0.,-0.00000001,0.71702384,-0.05576058, 0.17550276,0.,0.05644390,0.12240940,-0.41881559,0.,-0.14170057,0.45076 091,0.,0.,-0.05922292,0.,0.,0.05571725,-0.05576821,-0.08773250,-0.1519 3927,-0.00034166,0.00964558,0.01394436,0.05645828,-0.06118582,-0.14909 581,-0.15569650,-0.01690110,-0.01597266,-0.03415920,0.07082808,0.15445 733,-0.10597275,-0.15568778,-0.32890045,-0.00137892,0.00346401,0.00175 284,0.12267329,0.17103974,0.35197903,-0.05576821,-0.08773250,0.1519392 8,-0.00034166,0.00964558,-0.01394436,-0.00034842,0.00725883,-0.0153216 2,0.05645828,-0.06118582,-0.14909581,0.15569651,-0.01690110,-0.0159726 6,0.03415920,0.00725883,0.01061113,-0.01881596,0.07082809,0.15445734,0 .10597276,0.15568779,-0.32890046,0.00137892,-0.00346401,0.00175284,0.0 1532162,0.01881596,-0.02483142,-0.12267330,-0.17103975,0.35197905||0.0 1717516,0.00000383,0.,-0.00572598,0.00928594,0.,-0.00572459,-0.0046448 8,-0.00804347,-0.00572459,-0.00464489,0.00804348|||@ KNOWLEDGE IS EXPERIMENT'S DAUGHTER. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 20 18:32:44 2013.