Entering Link 1 = C:\G09W\l1.exe PID= 3092. 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 21-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\ab1810\3rdyearlab\nh3_frequency.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 frequency ------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N -0.83315 0.10407 0.03652 H -0.42908 -0.8304 0.04164 H -0.44511 0.57726 0.85019 H -0.43309 0.57379 -0.77321 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 -0.833147 0.104074 0.036516 2 1 0 -0.429077 -0.830404 0.041642 3 1 0 -0.445108 0.577263 0.850188 4 1 0 -0.433090 0.573791 -0.773211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018110 0.000000 3 H 1.018108 1.623432 0.000000 4 H 1.018007 1.623504 1.623447 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): 293.6934028 293.6688317 190.2603883 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 11.8932946074 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) = -56.5577686192 A.U. after 10 cycles Convg = 0.4008D-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 1.06D+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= 9.31D-14 1.21D-07. Inverted reduced A of dimension 63 with in-core refinement. Isotropic polarizability for W= 0.000000 8.58 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 -- -14.30571 -0.84461 -0.45030 -0.45025 -0.25316 Alpha virt. eigenvalues -- 0.07983 0.16918 0.16921 0.67852 0.67856 Alpha virt. eigenvalues -- 0.71437 0.87548 0.87552 0.88539 1.13366 Alpha virt. eigenvalues -- 1.41878 1.41883 1.83051 2.09367 2.24200 Alpha virt. eigenvalues -- 2.24203 2.34626 2.34641 2.79231 2.95052 Alpha virt. eigenvalues -- 2.95055 3.19828 3.42875 3.42882 3.90456 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703203 0.337940 0.337939 0.337958 2 H 0.337940 0.487776 -0.032366 -0.032356 3 H 0.337939 -0.032366 0.487787 -0.032361 4 H 0.337958 -0.032356 -0.032361 0.487727 Mulliken atomic charges: 1 1 N -0.717040 2 H 0.239006 3 H 0.239002 4 H 0.239032 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 -0.390979 2 H 0.130315 3 H 0.130309 4 H 0.130355 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): = 46.8414 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8461 Y= 0.0132 Z= 0.0138 Tot= 1.8462 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.3587 YY= -6.1563 ZZ= -6.1580 XY= 0.1660 XZ= 0.0403 YZ= 0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4677 YY= 1.7347 ZZ= 1.7330 XY= 0.1660 XZ= 0.0403 YZ= 0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.1186 YYY= -2.6891 ZZZ= -0.6776 XYY= 5.2665 XXY= -1.1594 XXZ= -0.3916 XZZ= 5.2415 YZZ= 0.1292 YYZ= -0.2190 XYZ= -0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -43.6841 YYYY= -10.4483 ZZZZ= -9.7670 XXXY= 2.3949 XXXZ= 0.8331 YYYX= 1.8782 YYYZ= -0.0996 ZZZX= 0.5755 ZZZY= 0.0228 XXYY= -7.7476 XXZZ= -7.6359 YYZZ= -3.1476 XXYZ= -0.0365 YYXZ= 0.1892 ZZXY= 0.3073 N-N= 1.189329460743D+01 E-N=-1.556658696340D+02 KE= 5.604533817983D+01 Exact polarizability: 6.068 -0.027 9.829 -0.027 0.000 9.829 Approx polarizability: 7.117 -0.035 11.926 -0.034 0.000 11.925 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 --- -0.0017 -0.0012 -0.0008 23.2093 36.9077 47.9558 Low frequencies --- 1089.8968 1694.2037 1694.3978 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 -- 1089.8966 1694.2037 1694.3978 Red. masses -- 1.1800 1.0645 1.0644 Frc consts -- 0.8259 1.8002 1.8005 IR Inten -- 145.4270 13.5543 13.5534 Atom AN X Y Z X Y Z X Y Z 1 7 0.12 0.00 0.00 0.00 -0.05 -0.04 0.00 0.04 -0.05 2 1 -0.53 -0.22 0.00 -0.19 -0.11 0.51 0.17 0.10 0.56 3 1 -0.54 0.10 0.18 0.25 0.13 -0.23 0.08 -0.65 0.32 4 1 -0.53 0.10 -0.19 -0.06 0.66 0.34 -0.25 -0.07 -0.21 4 5 6 A A A Frequencies -- 3459.8417 3587.9148 3588.7772 Red. masses -- 1.0272 1.0883 1.0884 Frc consts -- 7.2448 8.2547 8.2588 IR Inten -- 1.0613 0.2734 0.2697 Atom AN X Y Z X Y Z X Y Z 1 7 0.04 0.00 0.00 0.00 0.07 0.04 0.00 -0.04 0.07 2 1 -0.18 0.55 0.00 0.27 -0.65 0.02 -0.16 0.37 0.02 3 1 -0.17 -0.28 -0.48 -0.26 -0.32 -0.57 -0.15 -0.21 -0.32 4 1 -0.18 -0.27 0.47 0.00 0.02 0.01 0.31 0.38 -0.65 ------------------- - 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 -- 6.14498 6.14550 9.48564 X -0.00151 -0.01012 0.99995 Y 0.80846 0.58851 0.00718 Z -0.58856 0.80842 0.00729 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 14.09504 14.09386 9.13105 Rotational constants (GHZ): 293.69340 293.66883 190.26039 Zero-point vibrational energy 90408.0 (Joules/Mol) 21.60802 (Kcal/Mol) Vibrational temperatures: 1568.12 2437.58 2437.86 4977.93 5162.20 (Kelvin) 5163.44 Zero-point correction= 0.034435 (Hartree/Particle) Thermal correction to Energy= 0.037297 Thermal correction to Enthalpy= 0.038242 Thermal correction to Gibbs Free Energy= 0.015358 Sum of electronic and zero-point Energies= -56.523334 Sum of electronic and thermal Energies= -56.520471 Sum of electronic and thermal Enthalpies= -56.519527 Sum of electronic and thermal Free Energies= -56.542411 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.404 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 21.627 0.364 0.075 Q Log10(Q) Ln(Q) Total Bot 0.862581D-07 -7.064200 -16.265922 Total V=0 0.595075D+09 8.774572 20.204198 Vib (Bot) 0.145793D-15 -15.836264 -36.464345 Vib (V=0) 0.100579D+01 0.002508 0.005774 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.214249D+03 2.330919 5.367138 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000076114 -0.000049539 0.000084928 2 1 -0.000034813 0.000125035 -0.000016260 3 1 -0.000040486 -0.000049074 -0.000105221 4 1 -0.000000816 -0.000026423 0.000036553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125035 RMS 0.000064371 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 0.22807 Y1 -0.00281 0.63106 Z1 -0.00309 -0.00020 0.63127 X2 -0.07813 0.18038 -0.00053 0.07781 Y2 0.12074 -0.35812 0.00158 -0.14369 0.39416 Z2 -0.00040 0.00202 -0.06046 0.00046 -0.00182 X3 -0.07307 -0.08811 -0.15176 0.00007 0.01148 Y3 -0.05818 -0.13701 -0.13169 -0.01810 -0.01809 Z3 -0.10020 -0.13153 -0.28666 -0.00241 0.00288 X4 -0.07687 -0.08947 0.15539 0.00025 0.01146 Y4 -0.05976 -0.13593 0.13031 -0.01860 -0.01795 Z4 0.10370 0.12971 -0.28414 0.00248 -0.00264 Z2 X3 Y3 Z3 X4 Z2 0.05991 X3 0.01500 0.07301 Y3 -0.03435 0.06938 0.14560 Z3 0.00044 0.11950 0.14738 0.31330 X4 -0.01506 0.00000 0.00690 -0.01689 0.07663 Y4 0.03416 0.00725 0.00949 -0.01873 0.07111 Z4 0.00012 0.01726 0.01867 -0.02708 -0.12344 Y4 Z4 Y4 0.14438 Z4 -0.14574 0.31110 ITU= 0 Eigenvalues --- 0.09791 0.13746 0.13748 0.55380 0.86293 Eigenvalues --- 0.86342 Angle between quadratic step and forces= 37.94 degrees. Linear search not attempted -- first point. TrRot= -0.000011 -0.000007 0.000017 0.000003 0.000014 0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.57442 0.00008 0.00000 -0.00003 -0.00004 -1.57446 Y1 0.19667 -0.00005 0.00000 -0.00003 -0.00005 0.19663 Z1 0.06901 0.00008 0.00000 0.00008 0.00011 0.06912 X2 -0.81084 -0.00003 0.00000 0.00000 0.00000 -0.81084 Y2 -1.56924 0.00013 0.00000 0.00029 0.00028 -1.56896 Z2 0.07869 -0.00002 0.00000 -0.00011 -0.00008 0.07861 X3 -0.84113 -0.00004 0.00000 -0.00001 -0.00001 -0.84114 Y3 1.09087 -0.00005 0.00000 -0.00006 -0.00008 1.09079 Z3 1.60662 -0.00011 0.00000 -0.00025 -0.00022 1.60640 X4 -0.81842 0.00000 0.00000 0.00008 0.00005 -0.81837 Y4 1.08431 -0.00003 0.00000 -0.00014 -0.00015 1.08415 Z4 -1.46116 0.00004 0.00000 0.00016 0.00019 -1.46097 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.000276 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-4.135900D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP75|Freq|RB3LYP|6-31G(d,p)|H3N1|AB1810|21-Nov-2012|0|| # freq b3lyp/6-31g(d,p) nosymm geom=connectivity||NH3 frequency||0,1|N ,-0.833147,0.104074,0.036516|H,-0.429077,-0.830404,0.041642|H,-0.44510 8,0.577263,0.850188|H,-0.43309,0.573791,-0.773211||Version=EM64W-G09Re vC.01|HF=-56.5577686|RMSD=4.008e-010|RMSF=6.437e-005|ZeroPoint=0.03443 46|Thermal=0.0372974|Dipole=0.7263136,0.0051745,0.0054251|DipoleDeriv= -0.5554573,-0.0017895,-0.0017717,-0.0017655,-0.3087187,0.0000283,-0.00 18224,0.0000273,-0.3087625,0.1831436,0.1871098,-0.0002439,0.0947493,0. 046513,0.0009453,-0.0000496,0.0016433,0.1612897,0.1879346,-0.0926436,- 0.1597923,-0.0462785,0.1308656,-0.0521932,-0.0798983,-0.0519674,0.0721 275,0.1843791,-0.0926767,0.1618079,-0.0467054,0.1313401,0.0512195,0.08 17703,0.0502968,0.0753453|Polar=6.0677189,-0.027103,9.8292886,-0.02714 28,-0.000037,9.8287604|PG=C01 [X(H3N1)]|NImag=0||0.22807124,-0.0028065 2,0.63106274,-0.00309256,-0.00019617,0.63126596,-0.07812844,0.18038447 ,-0.00053304,0.07781450,0.12074499,-0.35812419,0.00157774,-0.14368674, 0.39416091,-0.00039948,0.00201671,-0.06046263,0.00045864,-0.00181972,0 .05990774,-0.07306870,-0.08811047,-0.15175992,0.00006517,0.01148166,0. 01499707,0.07300714,-0.05818090,-0.13700611,-0.13169351,-0.01809551,-0 .01808979,-0.03435487,0.06937689,0.14560130,-0.10020388,-0.13153021,-0 .28666166,-0.00240803,0.00288384,0.00043737,0.11950180,0.14737517,0.31 330257,-0.07687410,-0.08946748,0.15538552,0.00024877,0.01146009,-0.015 05624,-0.00000360,0.00689952,-0.01688989,0.07662894,-0.05975758,-0.135 93243,0.13031194,-0.01860221,-0.01794693,0.03415788,0.00725192,0.00949 460,-0.01872880,0.07110787,0.14438476,0.10369592,0.12970967,-0.2841416 8,0.00248243,-0.00264185,0.00011751,0.01726105,0.01867321,-0.02707828, -0.12343940,-0.14574103,0.31110245||-0.00007611,0.00004954,-0.00008493 ,0.00003481,-0.00012504,0.00001626,0.00004049,0.00004907,0.00010522,0. 00000082,0.00002642,-0.00003655|||@ "IF I COULD JUST GET IT ON PAPER" LIFE AND INK, THEY RUN OUT AT THE SAME TIME, OR SO SAID MY OLD FRIEND THE SQUID. -- JIMMY BUFFETT, 1981 Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 21 20:51:09 2012.