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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 26-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\ajg110\3rdyearlab\Inorganic\BH3\NH3\NH3_Frequency_v2.chk ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) nosymm geom=connectivity integral=grid=ultrafi ne ---------------------------------------------------------------------- 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=-5,75=-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_v2 ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N -1.75858 -1.2419 0.81651 H -1.36099 -2.17902 0.8165 H -1.36098 -0.77334 1.62807 H -1.361 -0.77333 0.00491 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 -1.758580 -1.241896 0.816505 2 1 0 -1.360994 -2.179020 0.816503 3 1 0 -1.360977 -0.773341 1.628073 4 1 0 -1.361003 -0.773325 0.004906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017976 0.000000 3 H 1.017976 1.623139 0.000000 4 H 1.017998 1.623166 1.623167 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): 293.7108299 293.7004696 190.3315794 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 11.8944603898 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=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=1078328. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5577687182 A.U. after 9 cycles Convg = 0.9055D-08 -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=930036. 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 1.02D+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= 3.34D-01 2.77D-01. 12 vectors produced by pass 2 Test12= 8.33D-16 6.67D-09 XBig12= 2.62D-03 1.93D-02. 12 vectors produced by pass 3 Test12= 8.33D-16 6.67D-09 XBig12= 1.36D-06 4.92D-04. 11 vectors produced by pass 4 Test12= 8.33D-16 6.67D-09 XBig12= 3.58D-10 1.05D-05. 4 vectors produced by pass 5 Test12= 8.33D-16 6.67D-09 XBig12= 9.36D-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 -- -14.30569 -0.84468 -0.45029 -0.45029 -0.25320 Alpha virt. eigenvalues -- 0.07984 0.16922 0.16922 0.67849 0.67849 Alpha virt. eigenvalues -- 0.71436 0.87554 0.87555 0.88559 1.13380 Alpha virt. eigenvalues -- 1.41875 1.41875 1.83036 2.09383 2.24230 Alpha virt. eigenvalues -- 2.24233 2.34624 2.34625 2.79277 2.95058 Alpha virt. eigenvalues -- 2.95060 3.19845 3.42899 3.42901 3.90455 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703134 0.337953 0.337953 0.337951 2 H 0.337953 0.487793 -0.032373 -0.032371 3 H 0.337953 -0.032373 0.487793 -0.032371 4 H 0.337951 -0.032371 -0.032371 0.487797 Mulliken atomic charges: 1 1 N -0.716991 2 H 0.238998 3 H 0.238998 4 H 0.238995 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 -0.390935 2 H 0.130312 3 H 0.130312 4 H 0.130310 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): = 205.5895 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8469 Y= 0.0000 Z= 0.0000 Tot= 1.8469 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.7775 YY= -6.1596 ZZ= -6.1596 XY= -2.2937 XZ= 1.5081 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7453 YY= 2.8726 ZZ= 2.8726 XY= -2.2937 XZ= 1.5081 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 59.3989 YYY= 22.1801 ZZZ= -15.0879 XYY= 13.7955 XXY= 18.3520 XXZ= -12.0660 XZZ= 12.1785 YZZ= 8.4181 YYZ= -5.0293 XYZ= -1.8728 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -193.4802 YYYY= -62.8983 ZZZZ= -34.3554 XXXY= -73.7672 XXXZ= 48.4998 YYYX= -43.3744 YYYZ= 18.1100 ZZZX= 27.8204 ZZZY= 20.6203 XXYY= -45.4032 XXZZ= -32.4640 YYZZ= -18.7543 XXYZ= 14.9847 YYXZ= 11.2641 ZZXY= -16.0727 N-N= 1.189446038984D+01 E-N=-1.556684171525D+02 KE= 5.604586968141D+01 Exact polarizability: 6.069 0.000 9.826 0.000 0.000 9.827 Approx polarizability: 7.119 0.000 11.923 0.000 0.000 11.923 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 --- -10.7836 -6.7089 -0.0018 -0.0016 -0.0009 10.4306 Low frequencies --- 1089.7963 1693.9573 1693.9707 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 -- 1089.7963 1693.9573 1693.9707 Red. masses -- 1.1800 1.0644 1.0644 Frc consts -- 0.8257 1.7996 1.7996 IR Inten -- 145.2984 13.5456 13.5473 Atom AN X Y Z X Y Z X Y Z 1 7 0.12 0.00 0.00 0.00 0.04 -0.05 0.00 -0.05 -0.04 2 1 -0.53 -0.21 0.00 0.17 0.10 0.58 -0.20 -0.11 0.49 3 1 -0.53 0.11 0.18 0.09 -0.64 0.31 0.24 0.15 -0.25 4 1 -0.53 0.11 -0.18 -0.26 -0.05 -0.19 -0.05 0.66 0.35 4 5 6 A A A Frequencies -- 3461.2593 3589.6589 3589.8138 Red. masses -- 1.0272 1.0883 1.0883 Frc consts -- 7.2509 8.2626 8.2633 IR Inten -- 1.0633 0.2734 0.2733 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 0.18 -0.55 0.00 -0.17 0.42 0.02 0.26 -0.62 0.01 3 1 0.18 0.27 0.47 -0.14 -0.18 -0.28 -0.28 -0.33 -0.59 4 1 0.18 0.27 -0.48 0.31 0.37 -0.65 0.02 0.05 -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 -- 6.14462 6.14484 9.48209 X 0.00001 0.00001 1.00000 Y -0.48755 0.87310 0.00000 Z 0.87310 0.48755 -0.00001 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 14.09588 14.09538 9.13446 Rotational constants (GHZ): 293.71083 293.70047 190.33158 Zero-point vibrational energy 90428.5 (Joules/Mol) 21.61292 (Kcal/Mol) Vibrational temperatures: 1567.97 2437.22 2437.24 4979.97 5164.71 (Kelvin) 5164.93 Zero-point correction= 0.034442 (Hartree/Particle) Thermal correction to Energy= 0.037305 Thermal correction to Enthalpy= 0.038249 Thermal correction to Gibbs Free Energy= 0.015366 Sum of electronic and zero-point Energies= -56.523326 Sum of electronic and thermal Energies= -56.520463 Sum of electronic and thermal Enthalpies= -56.519519 Sum of electronic and thermal Free Energies= -56.542403 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.409 6.325 48.162 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 13.646 Vibrational 21.632 0.364 0.075 Q Log10(Q) Ln(Q) Total Bot 0.855254D-07 -7.067905 -16.274452 Total V=0 0.594916D+09 8.774455 20.203930 Vib (Bot) 0.144594D-15 -15.839851 -36.472605 Vib (V=0) 0.100579D+01 0.002509 0.005778 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.214191D+03 2.330801 5.366868 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000030748 0.000007167 -0.000013287 2 1 -0.000008249 -0.000009170 -0.000001524 3 1 -0.000007995 0.000006157 0.000007303 4 1 -0.000014504 -0.000004154 0.000007508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030748 RMS 0.000012134 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 0.22827 Y1 -0.00001 0.63148 Z1 0.00003 0.00002 0.63146 X2 -0.07609 0.17860 0.00000 0.07587 Y2 0.11897 -0.36061 0.00000 -0.14165 0.39655 Z2 0.00000 0.00000 -0.06037 0.00000 0.00000 X3 -0.07610 -0.08930 -0.15468 0.00011 0.01134 Y3 -0.05949 -0.13544 -0.13001 -0.01848 -0.01797 Z3 -0.10304 -0.13001 -0.28555 -0.00243 0.00278 X4 -0.07608 -0.08929 0.15465 0.00011 0.01134 Y4 -0.05947 -0.13543 0.12999 -0.01847 -0.01797 Z4 0.10301 0.12999 -0.28553 0.00243 -0.00278 Z2 X3 Y3 Z3 X4 Z2 0.05982 X3 0.01479 0.07588 Y3 -0.03438 0.07083 0.14401 Z3 0.00028 0.12268 0.14581 0.31237 X4 -0.01479 0.00011 0.00714 -0.01721 0.07587 Y4 0.03438 0.00714 0.00940 -0.01858 0.07081 Z4 0.00028 0.01721 0.01858 -0.02709 -0.12265 Y4 Z4 Y4 0.14400 Z4 -0.14579 0.31234 ITU= 0 Eigenvalues --- 0.09787 0.13741 0.13742 0.55436 0.86370 Eigenvalues --- 0.86377 Angle between quadratic step and forces= 40.41 degrees. Linear search not attempted -- first point. TrRot= 0.000061 0.000000 0.000000 0.000000 -0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.32323 0.00003 0.00000 0.00014 0.00020 -3.32303 Y1 -2.34684 0.00001 0.00000 0.00000 0.00000 -2.34684 Z1 1.54297 -0.00001 0.00000 0.00000 -0.00001 1.54296 X2 -2.57191 -0.00001 0.00000 -0.00013 -0.00007 -2.57197 Y2 -4.11775 -0.00001 0.00000 -0.00010 -0.00010 -4.11785 Z2 1.54297 0.00000 0.00000 -0.00001 -0.00002 1.54295 X3 -2.57187 -0.00001 0.00000 -0.00012 -0.00007 -2.57194 Y3 -1.46140 0.00001 0.00000 0.00006 0.00006 -1.46134 Z3 3.07661 0.00001 0.00000 0.00008 0.00008 3.07669 X4 -2.57192 -0.00001 0.00000 -0.00013 -0.00007 -2.57199 Y4 -1.46137 0.00000 0.00000 0.00003 0.00003 -1.46134 Z4 0.00927 0.00001 0.00000 -0.00005 -0.00005 0.00922 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000202 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-4.863939D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-267|Freq|RB3LYP|6-31G(d,p)|H3N1|AJG110|26-Feb-2013|0||# freq b3lyp/6-31g(d,p) nosymm geom=connectivity integral=grid=ultrafine ||NH3_Frequency_v2||0,1|N,-1.75858,-1.241896,0.816505|H,-1.360994,-2.1 7902,0.816503|H,-1.360977,-0.773341,1.628073|H,-1.361003,-0.773325,0.0 04906||Version=EM64W-G09RevC.01|HF=-56.5577687|RMSD=9.055e-009|RMSF=1. 213e-005|ZeroPoint=0.0344424|Thermal=0.0373052|Dipole=0.7266331,-0.000 0028,-0.0000113|DipoleDeriv=-0.5551526,0.0000066,-0.0000042,0.,-0.3088 304,-0.0000076,0.0000062,-0.0000076,-0.308821,0.1850525,0.1861912,0.00 0002,0.0937995,0.0445534,-0.0000024,-0.0000006,0.0000016,0.1613306,0.1 850473,-0.0930994,-0.1612476,-0.046901,0.1321387,-0.0505606,-0.0812357 ,-0.050566,0.0737505,0.1850528,-0.0930984,0.1612498,-0.0468985,0.13213 83,0.0505705,0.0812301,0.050572,0.07374|Polar=6.0691462,0.0000406,9.82 64633,0.000006,-0.0001608,9.8266534|PG=C01 [X(H3N1)]|NImag=0||0.228270 23,-0.00001375,0.63148493,0.00003201,0.00002390,0.63145553,-0.07608985 ,0.17860329,0.00000026,0.07587362,0.11897313,-0.36061280,-0.00000150,- 0.14165258,0.39655400,-0.00000032,-0.00000166,-0.06037413,0.00000011,0 .00000226,0.05982277,-0.07609689,-0.08930419,-0.15467828,0.00010861,0. 01134018,0.01478623,0.07588053,-0.05948863,-0.13543895,-0.13001065,-0. 01847602,-0.01797152,-0.03438341,0.07082891,0.14401105,-0.10303732,-0. 13001115,-0.28555478,-0.00242787,0.00277746,0.00027547,0.12267884,0.14 581360,0.31237244,-0.07608349,-0.08928535,0.15464601,0.00010762,0.0113 3927,-0.01478602,0.00010776,0.00713574,-0.01721365,0.07586810,-0.05947 075,-0.13543318,0.12998825,-0.01847469,-0.01796969,0.03438280,0.007135 10,0.00939941,-0.01857991,0.07081034,0.14400346,0.10300563,0.12998891, -0.28552662,0.00242750,-0.00277823,0.00027590,0.01721321,0.01858046,-0 .02709314,-0.12264634,-0.14579114,0.31234386||-0.00003075,-0.00000717, 0.00001329,0.00000825,0.00000917,0.00000152,0.00000800,-0.00000616,-0. 00000730,0.00001450,0.00000415,-0.00000751|||@ WHAT, THEN, IS TIME? IF NO ONE ASKS ME, I KNOW WHAT IT IS. IF I WISH TO EXPLAIN WHAT IT IS TO HIM WHO ASKS ME, I DO NOT KNOW. -- ST. AUGUSTINE (FIFTH CENTURY) Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 26 12:21:15 2013.