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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\jt2010\Desktop\3rdyearlab\James_NH3_freq.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_frequency ------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N -2.31345 -2.86433 0.00001 H -1.92735 -3.80389 0. H -1.92733 -2.39454 0.81368 H -1.92735 -2.39454 -0.81369 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 -2.313453 -2.864331 0.000013 2 1 0 -1.927346 -3.803888 -0.000002 3 1 0 -1.927328 -2.394541 0.813683 4 1 0 -1.927350 -2.394538 -0.813694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.015798 0.000000 3 H 1.015802 1.627373 0.000000 4 H 1.015825 1.627379 1.627377 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): 296.3686036 296.3665496 189.3459905 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 11.9152970712 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) = -56.5760352810 A.U. after 10 cycles Convg = 0.1777D-08 -V/T = 2.0032 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= 4.97D+00 1.44D+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= 5.16D-01 3.33D-01. 12 vectors produced by pass 2 Test12= 1.03D-15 6.67D-09 XBig12= 6.61D-03 3.30D-02. 12 vectors produced by pass 3 Test12= 1.03D-15 6.67D-09 XBig12= 8.84D-06 1.33D-03. 11 vectors produced by pass 4 Test12= 1.03D-15 6.67D-09 XBig12= 5.65D-09 2.61D-05. 4 vectors produced by pass 5 Test12= 1.03D-15 6.67D-09 XBig12= 3.48D-12 7.44D-07. 1 vectors produced by pass 6 Test12= 1.03D-15 6.67D-09 XBig12= 3.47D-15 2.51D-08. Inverted reduced A of dimension 64 with in-core refinement. Isotropic polarizability for W= 0.000000 9.57 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 -- -14.27848 -0.84730 -0.45631 -0.45631 -0.25848 Alpha virt. eigenvalues -- 0.03900 0.11712 0.11712 0.34475 0.34476 Alpha virt. eigenvalues -- 0.47417 0.59907 0.71879 0.71880 0.89522 Alpha virt. eigenvalues -- 1.11234 1.11235 1.52789 1.55329 1.63851 Alpha virt. eigenvalues -- 1.63851 1.86031 1.86032 2.11586 2.38229 Alpha virt. eigenvalues -- 2.38230 2.53341 2.64549 2.64550 2.78594 Alpha virt. eigenvalues -- 3.04666 3.04667 3.94267 4.71844 4.71850 Alpha virt. eigenvalues -- 35.60330 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.449367 0.372637 0.372637 0.372632 2 H 0.372637 0.515697 -0.038713 -0.038714 3 H 0.372637 -0.038713 0.515699 -0.038715 4 H 0.372632 -0.038714 -0.038715 0.515709 Mulliken atomic charges: 1 1 N -0.567273 2 H 0.189093 3 H 0.189092 4 H 0.189088 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 -0.412841 2 H 0.137613 3 H 0.137617 4 H 0.137612 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): = 497.4693 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7157 Y= 0.0000 Z= 0.0000 Tot= 1.7157 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.4380 YY= -6.2028 ZZ= -6.2028 XY= -4.9144 XZ= 0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.8234 YY= 3.4117 ZZ= 3.4117 XY= -4.9144 XZ= 0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 84.9180 YYY= 52.4936 ZZZ= -0.0002 XYY= 28.5131 XXY= 47.0837 XXZ= -0.0005 XZZ= 14.4368 YZZ= 18.5741 YYZ= -0.0004 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -353.1424 YYYY= -306.1646 ZZZZ= -10.0711 XXXY= -243.2329 XXXZ= 0.0016 YYYX= -162.9309 YYYZ= 0.0018 ZZZX= 0.0004 ZZZY= 0.0005 XXYY= -171.7814 XXZZ= -36.9186 YYZZ= -58.8713 XXYZ= 0.0014 YYXZ= 0.0013 ZZXY= -42.7950 N-N= 1.191529707116D+01 E-N=-1.561020651480D+02 KE= 5.639477997103D+01 Exact polarizability: 8.067 0.000 10.325 0.000 0.000 10.325 Approx polarizability: 9.410 0.000 12.733 0.000 0.000 12.733 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 --- -30.6041 0.0010 0.0014 0.0018 3.5541 28.8553 Low frequencies --- 1071.6381 1681.9230 1682.0578 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 -- 1071.6381 1681.9230 1682.0578 Red. masses -- 1.1811 1.0658 1.0658 Frc consts -- 0.7992 1.7764 1.7767 IR Inten -- 168.2628 18.8159 18.8145 Atom AN X Y Z X Y Z X Y Z 1 7 0.12 0.00 0.00 0.00 0.01 -0.07 0.00 0.07 0.01 2 1 -0.53 -0.21 0.00 0.03 0.02 0.76 0.25 0.14 -0.08 3 1 -0.53 0.10 0.18 0.21 -0.45 0.12 -0.15 -0.49 0.38 4 1 -0.53 0.10 -0.18 -0.23 0.33 0.04 -0.10 -0.57 -0.40 4 5 6 A A A Frequencies -- 3460.0804 3578.9426 3579.1291 Red. masses -- 1.0264 1.0890 1.0890 Frc consts -- 7.2400 8.2186 8.2194 IR Inten -- 0.7549 0.0784 0.0781 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 0.00 0.00 0.00 -0.04 0.07 0.00 0.07 0.04 2 1 0.17 -0.55 0.00 -0.14 0.36 0.02 0.26 -0.67 0.01 3 1 0.17 0.27 0.48 -0.16 -0.22 -0.33 -0.26 -0.31 -0.56 4 1 0.18 0.28 -0.48 0.30 0.38 -0.65 -0.01 0.01 0.03 ------------------- - 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 -- 6.08952 6.08956 9.53145 X -0.00001 0.00001 1.00000 Y -0.62765 0.77850 -0.00002 Z 0.77850 0.62765 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 14.22343 14.22333 9.08716 Rotational constants (GHZ): 296.36860 296.36655 189.34599 Zero-point vibrational energy 90041.5 (Joules/Mol) 21.52045 (Kcal/Mol) Vibrational temperatures: 1541.85 2419.91 2420.10 4978.28 5149.29 (Kelvin) 5149.56 Zero-point correction= 0.034295 (Hartree/Particle) Thermal correction to Energy= 0.037160 Thermal correction to Enthalpy= 0.038104 Thermal correction to Gibbs Free Energy= 0.015224 Sum of electronic and zero-point Energies= -56.541740 Sum of electronic and thermal Energies= -56.538875 Sum of electronic and thermal Enthalpies= -56.537931 Sum of electronic and thermal Free Energies= -56.560811 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.318 6.345 48.155 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 13.633 Vibrational 21.541 0.383 0.081 Q Log10(Q) Ln(Q) Total Bot 0.993824D-07 -7.002691 -16.124291 Total V=0 0.591408D+09 8.771887 20.198016 Vib (Bot) 0.169104D-15 -15.771846 -36.316017 Vib (V=0) 0.100631D+01 0.002732 0.006290 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.212819D+03 2.328010 5.360441 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000023041 0.000008561 -0.000016232 2 1 -0.000001946 0.000025566 0.000000928 3 1 -0.000006696 -0.000013181 -0.000021445 4 1 -0.000014400 -0.000020946 0.000036749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036749 RMS 0.000018710 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 0.21990 Y1 0.00001 0.63321 Z1 0.00003 0.00003 0.63320 X2 -0.07329 0.17353 0.00000 0.07195 Y2 0.11704 -0.36190 -0.00001 -0.13818 0.39752 Z2 0.00000 -0.00001 -0.06026 0.00000 0.00001 X3 -0.07331 -0.08678 -0.15028 0.00067 0.01057 Y3 -0.05853 -0.13566 -0.13062 -0.01767 -0.01781 Z3 -0.10138 -0.13060 -0.28649 -0.00200 0.00231 X4 -0.07330 -0.08676 0.15024 0.00067 0.01057 Y4 -0.05851 -0.13565 0.13059 -0.01767 -0.01781 Z4 0.10135 0.13058 -0.28646 0.00200 -0.00231 Z2 X3 Y3 Z3 X4 Z2 0.05932 X3 0.01430 0.07198 Y3 -0.03396 0.06910 0.14386 Z3 0.00047 0.11968 0.14643 0.31295 X4 -0.01430 0.00066 0.00711 -0.01630 0.07197 Y4 0.03396 0.00710 0.00960 -0.01814 0.06908 Z4 0.00047 0.01630 0.01814 -0.02694 -0.11965 Y4 Z4 Y4 0.14385 Z4 -0.14641 0.31293 ITU= 0 Eigenvalues --- 0.09541 0.13604 0.13607 0.54952 0.86244 Eigenvalues --- 0.86253 Angle between quadratic step and forces= 37.47 degrees. Linear search not attempted -- first point. TrRot= 0.000001 -0.000002 0.000003 -0.000001 -0.000002 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.37179 0.00002 0.00000 -0.00002 -0.00002 -4.37181 Y1 -5.41280 0.00001 0.00000 0.00001 0.00001 -5.41279 Z1 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00001 X2 -3.64216 0.00000 0.00000 0.00002 0.00001 -3.64215 Y2 -7.18831 0.00003 0.00000 0.00008 0.00008 -7.18823 Z2 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 X3 -3.64212 -0.00001 0.00000 0.00002 0.00001 -3.64211 Y3 -4.52503 -0.00001 0.00000 -0.00004 -0.00004 -4.52507 Z3 1.53764 -0.00002 0.00000 -0.00006 -0.00007 1.53757 X4 -3.64216 -0.00001 0.00000 0.00000 0.00000 -3.64216 Y4 -4.52502 -0.00002 0.00000 -0.00005 -0.00005 -4.52507 Z4 -1.53766 0.00004 0.00000 0.00008 0.00008 -1.53758 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000080 0.001800 YES RMS Displacement 0.000043 0.001200 YES Predicted change in Energy=-3.839625D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP60|Freq|RB3LYP|6-311G(d,p)|H3N1|JT2010|18-Oct-2012|0| |# freq b3lyp/6-311g(d,p) nosymm geom=connectivity||NH3_frequency||0,1 |N,-2.313453,-2.864331,0.000013|H,-1.927346,-3.803888,-0.000002|H,-1.9 27328,-2.394541,0.813683|H,-1.92735,-2.394538,-0.813694||Version=EM64W -G09RevC.01|HF=-56.5760353|RMSD=1.777e-009|RMSF=1.871e-005|ZeroPoint=0 .034295|Thermal=0.03716|Dipole=0.6750135,0.0000029,-0.0000156|DipoleDe riv=-0.6035672,0.0000004,-0.000005,-0.0000205,-0.3174815,-0.0000075,0. 000007,-0.0000075,-0.3174751,0.2011787,0.1664574,0.0000008,0.0950084,0 .0412339,-0.0000009,-0.0000001,-0.000001,0.1704263,0.2011928,-0.083228 2,-0.1441626,-0.0474959,0.1381254,-0.0559414,-0.0822881,-0.0559352,0.0 735321,0.2011957,-0.0832295,0.1441668,-0.047492,0.1381223,0.0559497,0. 0822813,0.0559437,0.0735167|Polar=8.0671779,0.0001392,10.3252421,-0.00 00685,-0.0000986,10.3254249|PG=C01 [X(H3N1)]|NImag=0||0.21989852,0.000 00597,0.63321114,0.00003044,0.00003211,0.63320392,-0.07328686,0.173528 93,0.00000102,0.07195041,0.11703682,-0.36190239,-0.00000552,-0.1381832 4,0.39752029,0.00000038,-0.00000575,-0.06026118,-0.00000121,0.00000519 ,0.05931696,-0.07331148,-0.08677721,-0.15027545,0.00066834,0.01057352, 0.01429690,0.07198163,-0.05853057,-0.13565957,-0.13061529,-0.01767377, -0.01780889,-0.03395825,0.06909885,0.14386490,-0.10138059,-0.13060201, -0.28648501,-0.00200137,0.00231193,0.00047216,0.11968055,0.14643162,0. 31295288,-0.07330018,-0.08675769,0.15024400,0.00066812,0.01057291,-0.0 1429607,0.00066151,0.00710550,-0.01629859,0.07197056,-0.05851222,-0.13 564919,0.13058869,-0.01767192,-0.01780901,0.03395882,0.00710485,0.0096 0356,-0.01814154,0.06907929,0.14385464,0.10134978,0.13057565,-0.286457 73,0.00200156,-0.00231160,0.00047206,0.01629800,0.01814191,-0.02694003 ,-0.11964934,-0.14640597,0.31292570||-0.00002304,-0.00000856,0.0000162 3,0.00000195,-0.00002557,-0.00000093,0.00000670,0.00001318,0.00002145, 0.00001440,0.00002095,-0.00003675|||@ SOME PHYSICISTS WOULD PREFER TO COME BACK TO THE IDEA OF AN OBJECTIVE REAL WORLD WHOSE SMALLEST PARTS EXIST OBJECTIVELY IN THE SAME SENSE AS STONES OR TREES EXIST INDEPENDENTLY OF WHETHER WE OBSERVE THEM. THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 18 21:41:12 2012.