Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5972. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Nov-2013 ****************************************** %chk=E:\3rdyearlab\wed nh3 FREQ.chk Default route: MaxDisk=10GB -------------------------------------------------------------- # freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine -------------------------------------------------------------- 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=-5,140=1/1,2,3; 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; ------------ WED NH3 FREQ ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -1.9514 -0.30831 -0.02492 H -1.55396 -1.24549 -0.02488 H -1.55394 0.16024 0.78672 H -1.55399 0.1603 -0.83658 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 -1.951399 -0.308307 -0.024921 2 1 0 -1.553959 -1.245492 -0.024883 3 1 0 -1.553942 0.160244 0.786719 4 1 0 -1.553989 0.160298 -0.836579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017976 0.000000 3 H 1.017974 1.623204 0.000000 4 H 1.017995 1.623298 1.623298 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): 293.7442094 293.7092654 190.3059300 Standard basis: 6-31G(d,p) (6D, 7F) 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8944117321 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.18D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=992383. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5577687214 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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=969073. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 8.33D-16 6.67D-09 XBig12= 4.73D+00 1.15D+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 4.92D-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= 9.34D-14 1.21D-07. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 63 with 12 vectors. Isotropic polarizability for W= 0.000000 8.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30568 -0.84465 -0.45030 -0.45029 -0.25317 Alpha virt. eigenvalues -- 0.07985 0.16922 0.16923 0.67850 0.67853 Alpha virt. eigenvalues -- 0.71437 0.87555 0.87555 0.88552 1.13371 Alpha virt. eigenvalues -- 1.41877 1.41880 1.83051 2.09376 2.24216 Alpha virt. eigenvalues -- 2.24223 2.34638 2.34641 2.79254 2.95065 Alpha virt. eigenvalues -- 2.95070 3.19851 3.42892 3.42897 3.90461 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703116 0.337973 0.337973 0.337972 2 H 0.337973 0.487756 -0.032373 -0.032366 3 H 0.337973 -0.032373 0.487756 -0.032365 4 H 0.337972 -0.032366 -0.032365 0.487745 Mulliken charges: 1 1 N -0.717033 2 H 0.239010 3 H 0.239010 4 H 0.239013 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.391077 2 H 0.130356 3 H 0.130356 4 H 0.130366 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 154.5594 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8464 Y= 0.0000 Z= 0.0000 Tot= 1.8464 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.4885 YY= -6.1592 ZZ= -6.1590 XY= -0.5693 XZ= -0.0459 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2196 YY= 3.1097 ZZ= 3.1099 XY= -0.5693 XZ= -0.0459 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 68.1519 YYY= 4.9279 ZZZ= 0.4604 XYY= 12.3096 XXY= 4.7752 XXZ= 0.3856 XZZ= 12.1349 YZZ= 2.6678 YYZ= 0.1536 XYZ= 0.0145 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -242.6467 YYYY= -12.2807 ZZZZ= -9.7392 XXXY= -21.0119 XXXZ= -1.6975 YYYX= -10.1801 YYYZ= -0.1228 ZZZX= -0.9070 ZZZY= -0.1994 XXYY= -28.5339 XXZZ= -27.0707 YYZZ= -4.3022 XXYZ= -0.1194 YYXZ= -0.3069 ZZXY= -4.8386 N-N= 1.189441173206D+01 E-N=-1.556683349622D+02 KE= 5.604579880080D+01 Exact polarizability: 6.067 0.000 9.826 0.000 0.000 9.827 Approx polarizability: 7.116 0.000 11.922 0.000 -0.001 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 --- -6.8215 0.0013 0.0015 0.0018 11.3351 16.1518 Low frequencies --- 1089.3553 1693.9211 1693.9586 Diagonal vibrational polarizability: 3.3004826 0.1277292 0.1277005 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 -- 1089.3553 1693.9211 1693.9586 Red. masses -- 1.1800 1.0644 1.0644 Frc consts -- 0.8250 1.7995 1.7996 IR Inten -- 145.4354 13.5601 13.5552 Atom AN X Y Z X Y Z X Y Z 1 7 0.12 0.00 0.00 0.00 0.06 0.03 0.00 0.03 -0.06 2 1 -0.53 -0.21 0.00 0.23 0.13 -0.33 0.11 0.06 0.68 3 1 -0.53 0.11 0.18 -0.22 -0.31 0.32 0.14 -0.59 0.24 4 1 -0.53 0.11 -0.18 -0.02 -0.65 -0.39 -0.26 0.12 -0.10 4 5 6 A A A Frequencies -- 3461.2251 3589.7281 3589.8405 Red. masses -- 1.0272 1.0883 1.0883 Frc consts -- 7.2507 8.2631 8.2635 IR Inten -- 1.0593 0.2693 0.2703 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 0.00 0.00 0.00 -0.05 0.06 0.00 0.06 0.05 2 1 0.18 -0.55 0.00 -0.18 0.45 0.02 0.25 -0.61 0.01 3 1 0.18 0.27 0.47 -0.12 -0.17 -0.25 -0.28 -0.34 -0.60 4 1 0.18 0.27 -0.48 0.31 0.37 -0.65 0.03 0.06 -0.06 ------------------- - 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 -- 6.14392 6.14465 9.48337 X 0.00005 0.00001 1.00000 Y -0.49941 0.86637 0.00002 Z 0.86637 0.49941 -0.00005 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 14.09748 14.09580 9.13323 Rotational constants (GHZ): 293.74421 293.70927 190.30593 Zero-point vibrational energy 90425.9 (Joules/Mol) 21.61231 (Kcal/Mol) Vibrational temperatures: 1567.34 2437.17 2437.23 4979.92 5164.81 (Kelvin) 5164.97 Zero-point correction= 0.034441 (Hartree/Particle) Thermal correction to Energy= 0.037304 Thermal correction to Enthalpy= 0.038249 Thermal correction to Gibbs Free Energy= 0.015365 Sum of electronic and zero-point Energies= -56.523327 Sum of electronic and thermal Energies= -56.520464 Sum of electronic and thermal Enthalpies= -56.519520 Sum of electronic and thermal Free Energies= -56.542404 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.409 6.326 48.162 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 13.646 Vibrational 21.631 0.364 0.075 Q Log10(Q) Ln(Q) Total Bot 0.856143D-07 -7.067454 -16.273413 Total V=0 0.594920D+09 8.774458 20.203937 Vib (Bot) 0.144745D-15 -15.839398 -36.471562 Vib (V=0) 0.100581D+01 0.002514 0.005789 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.214190D+03 2.330799 5.366863 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000007358 0.000001919 -0.000004912 2 1 -0.000001938 0.000004504 -0.000009108 3 1 -0.000001508 0.000006094 -0.000007884 4 1 -0.000003912 -0.000012518 0.000021904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021904 RMS 0.000008861 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 0.22810 Y1 -0.00002 0.63157 Z1 0.00004 0.00000 0.63157 X2 -0.07603 0.17856 0.00000 0.07583 Y2 0.11894 -0.36067 0.00001 -0.14162 0.39659 Z2 0.00000 0.00001 -0.06039 0.00000 -0.00001 X3 -0.07604 -0.08928 -0.15464 0.00011 0.01134 Y3 -0.05947 -0.13545 -0.13002 -0.01847 -0.01797 Z3 -0.10301 -0.13002 -0.28561 -0.00243 0.00278 X4 -0.07602 -0.08926 0.15461 0.00010 0.01134 Y4 -0.05945 -0.13546 0.13001 -0.01847 -0.01796 Z4 0.10298 0.13001 -0.28558 0.00243 -0.00278 Z2 X3 Y3 Z3 X4 Z2 0.05983 X3 0.01478 0.07583 Y3 -0.03438 0.07081 0.14402 Z3 0.00028 0.12265 0.14582 0.31241 X4 -0.01479 0.00010 0.00714 -0.01721 0.07582 Y4 0.03438 0.00714 0.00940 -0.01858 0.07079 Z4 0.00028 0.01721 0.01858 -0.02708 -0.12261 Y4 Z4 Y4 0.14402 Z4 -0.14581 0.31238 ITU= 0 Eigenvalues --- 0.09781 0.13741 0.13742 0.55427 0.86381 Eigenvalues --- 0.86384 Angle between quadratic step and forces= 39.28 degrees. Linear search not attempted -- first point. TrRot= -0.000005 0.000001 -0.000002 0.000001 0.000003 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.68761 0.00001 0.00000 -0.00001 -0.00001 -3.68762 Y1 -0.58262 0.00000 0.00000 -0.00001 -0.00001 -0.58263 Z1 -0.04709 0.00000 0.00000 0.00002 0.00002 -0.04707 X2 -2.93656 0.00000 0.00000 0.00000 0.00000 -2.93656 Y2 -2.35364 0.00000 0.00000 0.00001 0.00000 -2.35364 Z2 -0.04702 -0.00001 0.00000 -0.00007 -0.00007 -0.04709 X3 -2.93652 0.00000 0.00000 0.00000 0.00000 -2.93652 Y3 0.30282 0.00001 0.00000 0.00006 0.00006 0.30287 Z3 1.48668 -0.00001 0.00000 -0.00004 -0.00004 1.48665 X4 -2.93661 0.00000 0.00000 0.00002 0.00001 -2.93660 Y4 0.30292 -0.00001 0.00000 -0.00004 -0.00005 0.30287 Z4 -1.58091 0.00002 0.00000 0.00007 0.00008 -1.58083 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000080 0.001800 YES RMS Displacement 0.000039 0.001200 YES Predicted change in Energy=-1.637259D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RB3LYP|6-31G(d,p)|H3N1|SJP211|13-N ov-2013|0||# freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultraf ine||WED NH3 FREQ||0,1|N,-1.951399,-0.308307,-0.024921|H,-1.553959,-1. 245492,-0.024883|H,-1.553942,0.160244,0.786719|H,-1.553989,0.160298,-0 .836579||Version=EM64W-G09RevD.01|HF=-56.5577687|RMSD=9.174e-009|RMSF= 8.861e-006|ZeroPoint=0.0344414|Thermal=0.0373043|Dipole=0.7264389,-0.0 000093,0.|DipoleDeriv=-0.5554911,0.0000016,0.0000039,-0.0000038,-0.308 8737,-0.0000054,0.000013,-0.0000054,-0.3088674,0.1851619,0.1861315,0.0 000051,0.093774,0.0445826,-0.0000065,-0.0000033,0.0000093,0.1613221,0. 1851568,-0.0930721,-0.1611943,-0.046886,0.1321411,-0.0505374,-0.081215 ,-0.0505546,0.073769,0.1851724,-0.093061,0.1611853,-0.0468842,0.13215, 0.0505493,0.0812054,0.0505507,0.0737764|Polar=6.0674768,-0.0000679,9.8 263239,0.0001912,-0.0003512,9.8267237|PG=C01 [X(H3N1)]|NImag=0||0.2280 9825,-0.00001666,0.63157409,0.00003849,-0.00000046,0.63157438,-0.07603 453,0.17856101,-0.00000267,0.07582625,0.11894193,-0.36066585,0.0000110 1,-0.14161597,0.39659104,-0.00000282,0.00001078,-0.06038580,0.00000457 ,-0.00000678,0.05982772,-0.07604173,-0.08928100,-0.15464378,0.00010592 ,0.01133785,0.01478354,0.07583330,-0.05947132,-0.13545046,-0.13002314, -0.01847251,-0.01796652,-0.03438104,0.07080720,0.14401652,-0.10301219, -0.13002355,-0.28560913,-0.00242718,0.00277938,0.00027803,0.12265000,0 .14582373,0.31241017,-0.07602200,-0.08926336,0.15460796,0.00010236,0.0 1133620,-0.01478529,0.00010251,0.00713663,-0.01721063,0.07581713,-0.05 945395,-0.13545779,0.13001259,-0.01847253,-0.01795868,0.03437703,0.007 13595,0.00940045,-0.01857956,0.07079053,0.14401601,0.10297653,0.130013 23,-0.28557945,0.00242528,-0.00278362,0.00028006,0.01721024,0.01858045 ,-0.02707906,-0.12261205,-0.14581006,0.31237845||-0.00000736,-0.000001 92,0.00000491,0.00000194,-0.00000450,0.00000911,0.00000151,-0.00000609 ,0.00000788,0.00000391,0.00001252,-0.00002190|||@ ON A TOMBSTONE, "HERE LIES LESTER MOORE, FOUR SLUGS FROM A 44, NO LES, NO MORE". Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 13 13:25:35 2013.