Entering Link 1 = C:\G09W\l1.exe PID= 3800. 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 11-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\abc08\Desktop\3rdyearlab\module2\nh3\freq\ALEXCOOK_NH3_fre q.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; ----------------- alexcook_nh3_freq ----------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N 0.02796 0.23645 -0.00006 H 0.39157 -0.69581 0.00007 H 0.39158 0.70269 -0.80735 H 0.3916 0.7026 0.80734 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 0.027960 0.236451 -0.000061 2 1 0 0.391565 -0.695808 0.000072 3 1 0 0.391582 0.702690 -0.807351 4 1 0 0.391596 0.702600 0.807340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000658 0.000000 3 H 1.000658 1.614846 0.000000 4 H 1.000711 1.614691 1.614691 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): 307.6876401 307.6245061 192.3204106 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 12.0883674167 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) = -56.5570466138 A.U. after 10 cycles Convg = 0.4158D-09 -V/T = 2.0079 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= 4.35D+00 1.10D+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= 2.61D-01 2.35D-01. 12 vectors produced by pass 2 Test12= 8.33D-16 6.67D-09 XBig12= 1.96D-03 1.70D-02. 12 vectors produced by pass 3 Test12= 8.33D-16 6.67D-09 XBig12= 1.00D-06 4.09D-04. 11 vectors produced by pass 4 Test12= 8.33D-16 6.67D-09 XBig12= 2.90D-10 9.07D-06. 4 vectors produced by pass 5 Test12= 8.33D-16 6.67D-09 XBig12= 7.01D-14 1.03D-07. Inverted reduced A of dimension 63 with in-core refinement. Isotropic polarizability for W= 0.000000 8.18 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 -- -14.29886 -0.84775 -0.45686 -0.45680 -0.24824 Alpha virt. eigenvalues -- 0.08522 0.17572 0.17574 0.68006 0.68013 Alpha virt. eigenvalues -- 0.71555 0.88656 0.88659 0.89013 1.12437 Alpha virt. eigenvalues -- 1.42479 1.42487 1.87040 2.09505 2.24265 Alpha virt. eigenvalues -- 2.24274 2.39619 2.39636 2.77417 2.99951 Alpha virt. eigenvalues -- 2.99959 3.25696 3.44655 3.44657 3.93010 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.682029 0.347765 0.347765 0.347751 2 H 0.347765 0.475722 -0.032625 -0.032641 3 H 0.347765 -0.032625 0.475723 -0.032641 4 H 0.347751 -0.032641 -0.032641 0.475777 Mulliken atomic charges: 1 1 N -0.725310 2 H 0.241779 3 H 0.241778 4 H 0.241753 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 -0.439063 2 H 0.146369 3 H 0.146371 4 H 0.146323 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): = 28.1305 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7558 Y= 0.0001 Z= 0.0002 Tot= 1.7558 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.2605 YY= -6.0651 ZZ= -6.0655 XY= 0.4153 XZ= 0.0000 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4635 YY= 0.7320 ZZ= 0.7315 XY= 0.4153 XZ= 0.0000 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.9327 YYY= -5.0793 ZZZ= 0.0007 XYY= 0.0772 XXY= -1.9533 XXZ= 0.0004 XZZ= -0.0212 YZZ= -0.6574 YYZ= 0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.5605 YYYY= -12.1742 ZZZZ= -9.4049 XXXY= -0.4571 XXXZ= -0.0001 YYYX= -0.3853 YYYZ= -0.0001 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -3.5648 XXZZ= -3.1029 YYZZ= -3.1066 XXYZ= 0.0001 YYXZ= -0.0001 ZZXY= 0.3885 N-N= 1.208836741673D+01 E-N=-1.561029471148D+02 KE= 5.611483114138D+01 Exact polarizability: 5.694 0.000 9.420 0.001 0.000 9.420 Approx polarizability: 6.568 0.001 11.365 0.001 0.000 11.364 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 --- -445.1990 -443.5098 -422.9147 -0.0013 -0.0005 0.0010 Low frequencies --- 911.7038 1661.1661 1661.4246 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 -- 911.7032 1661.1130 1661.3736 Red. masses -- 1.1826 1.0674 1.0674 Frc consts -- 0.5791 1.7354 1.7359 IR Inten -- 183.2026 16.8347 16.8275 Atom AN X Y Z X Y Z X Y Z 1 7 0.12 0.00 0.00 0.00 -0.03 -0.06 0.00 0.06 -0.03 2 1 -0.54 -0.20 0.00 -0.11 -0.06 0.69 0.22 0.12 0.33 3 1 -0.54 0.10 -0.17 -0.14 0.59 0.25 -0.20 -0.32 -0.31 4 1 -0.54 0.10 0.17 0.24 -0.12 -0.09 -0.02 -0.66 0.39 4 5 6 A A A Frequencies -- 3654.8458 3800.1013 3800.6261 Red. masses -- 1.0253 1.0907 1.0907 Frc consts -- 8.0691 9.2797 9.2825 IR Inten -- 0.1793 0.2310 0.2353 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 0.15 -0.39 0.02 0.25 -0.65 -0.01 3 1 -0.17 -0.28 0.48 0.14 0.20 -0.31 -0.25 -0.32 0.58 4 1 -0.17 -0.28 -0.48 -0.29 -0.38 -0.66 0.00 0.02 0.00 ------------------- - 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 -- 5.86550 5.86670 9.38403 X 0.00001 0.00011 1.00000 Y 0.86582 0.50035 -0.00006 Z -0.50035 0.86582 -0.00009 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 14.76666 14.76363 9.22991 Rotational constants (GHZ): 307.68764 307.62451 192.32041 Zero-point vibrational energy 92649.4 (Joules/Mol) 22.14373 (Kcal/Mol) Vibrational temperatures: 1311.74 2389.97 2390.34 5258.50 5467.49 (Kelvin) 5468.25 Zero-point correction= 0.035288 (Hartree/Particle) Thermal correction to Energy= 0.038177 Thermal correction to Enthalpy= 0.039122 Thermal correction to Gibbs Free Energy= 0.016254 Sum of electronic and zero-point Energies= -56.521758 Sum of electronic and thermal Energies= -56.518869 Sum of electronic and thermal Enthalpies= -56.517925 Sum of electronic and thermal Free Energies= -56.540793 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.957 6.530 48.129 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 13.543 Vibrational 22.179 0.569 0.145 Q Log10(Q) Ln(Q) Total Bot 0.333998D-07 -7.476256 -17.214716 Total V=0 0.569101D+09 8.755190 20.159569 Vib (Bot) 0.594577D-16 -16.225792 -37.361267 Vib (V=0) 0.101310D+01 0.005654 0.013019 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.203419D+03 2.308391 5.315266 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.017208535 0.000029808 0.000060754 2 1 0.005748135 -0.012056221 -0.000020532 3 1 0.005744659 0.006012968 -0.010453329 4 1 0.005715741 0.006013445 0.010413106 ------------------------------------------------------------------- Cartesian Forces: Max 0.017208535 RMS 0.008317778 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 0.19993 Y1 -0.00006 0.70828 Z1 -0.00005 -0.00016 0.70815 X2 -0.06662 0.19074 -0.00001 0.06720 Y2 0.13188 -0.41468 0.00005 -0.15399 0.44916 Z2 -0.00001 0.00005 -0.05749 0.00002 -0.00004 X3 -0.06666 -0.09537 0.16514 -0.00029 0.01106 Y3 -0.06594 -0.14683 0.15471 -0.01838 -0.01723 Z3 0.11419 0.15470 -0.32536 0.00215 -0.00360 X4 -0.06666 -0.09532 -0.16508 -0.00029 0.01106 Y4 -0.06589 -0.14677 -0.15461 -0.01837 -0.01725 Z4 -0.11413 -0.15460 -0.32529 -0.00216 0.00359 Z2 X3 Y3 Z3 X4 Z2 0.05536 X3 -0.01483 0.06724 Y3 0.03528 0.07699 0.15385 Z3 0.00107 -0.13332 -0.17055 0.35069 X4 0.01483 -0.00029 0.00732 0.01698 0.06724 Y4 -0.03529 0.00732 0.01021 0.01945 0.07694 Z4 0.00106 -0.01698 -0.01945 -0.02639 0.13327 Y4 Z4 Y4 0.15380 Z4 0.17045 0.35062 ITU= 0 Eigenvalues --- 0.07030 0.13354 0.13358 0.60226 0.97564 Eigenvalues --- 0.97602 Angle between quadratic step and forces= 47.87 degrees. Linear search not attempted -- first point. TrRot= -0.017304 0.000020 0.000038 -0.000004 0.000014 -0.000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.05284 -0.01721 0.00000 -0.04205 -0.05935 -0.00651 Y1 0.44683 0.00003 0.00000 0.00004 0.00006 0.44689 Z1 -0.00012 0.00006 0.00000 0.00007 0.00011 0.00000 X2 0.73995 0.00575 0.00000 0.03711 0.01980 0.75975 Y2 -1.31489 -0.01206 0.00000 -0.00348 -0.00347 -1.31835 Z2 0.00014 -0.00002 0.00000 -0.00017 -0.00014 -0.00001 X3 0.73998 0.00574 0.00000 0.03712 0.01980 0.75979 Y3 1.32789 0.00601 0.00000 0.00160 0.00161 1.32950 Z3 -1.52567 -0.01045 0.00000 -0.00310 -0.00307 -1.52874 X4 0.74001 0.00572 0.00000 0.03702 0.01975 0.75976 Y4 1.32772 0.00601 0.00000 0.00178 0.00180 1.32952 Z4 1.52565 0.01041 0.00000 0.00308 0.00310 1.52876 Item Value Threshold Converged? Maximum Force 0.017209 0.000450 NO RMS Force 0.008318 0.000300 NO Maximum Displacement 0.059351 0.001800 NO RMS Displacement 0.019861 0.001200 NO Predicted change in Energy=-7.442688D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP78|Freq|RB3LYP|6-31G(d,p)|H3N1|ABC08|11-Oct-2012|0||# freq b3lyp/6-31g(d,p) nosymm geom=connectivity||alexcook_nh3_freq||0, 1|N,0.02796,0.236451,-0.000061|H,0.391565,-0.695808,0.000072|H,0.39158 2,0.70269,-0.807351|H,0.391596,0.7026,0.80734||Version=EM64W-G09RevC.0 1|HF=-56.5570466|RMSD=4.158e-010|RMSF=8.318e-003|ZeroPoint=0.0352883|T hermal=0.0381775|Dipole=0.6907753,0.0000283,0.0000633|DipoleDeriv=-0.6 404587,0.0000229,0.0000354,-0.0000025,-0.3383836,0.0000287,0.0000077,0 .0000287,-0.3383452,0.2134929,0.1733884,0.0000058,0.0881823,0.0608341, -0.00001,-0.0000066,0.0000196,0.1647795,0.2134968,-0.0866905,0.150168, -0.0440934,0.1387913,0.0450236,0.0763671,0.0449941,0.0868244,0.213469, -0.0867208,-0.1502092,-0.0440864,0.1387582,-0.0450423,-0.0763682,-0.04 50424,0.0867414|Polar=5.6943284,0.0003866,9.4200163,0.000549,-0.000230 4,9.4198198|PG=C01 [X(H3N1)]|NImag=0||0.19993190,-0.00005736,0.7082817 7,-0.00005028,-0.00015563,0.70814515,-0.06661879,0.19074161,-0.0000115 6,0.06720044,0.13188305,-0.41468005,0.00005120,-0.15399419,0.44915701, -0.00000957,0.00005214,-0.05749232,0.00001618,-0.00004140,0.05536129,- 0.06665706,-0.09536668,0.16513898,-0.00029462,0.01105514,-0.01483193,0 .06724458,-0.06593568,-0.14683360,0.15471393,-0.01837711,-0.01723027,0 .03528293,0.07699347,0.15385082,0.11418857,0.15470096,-0.32535929,0.00 215302,-0.00360127,0.00106784,-0.13332483,-0.17054825,0.35068604,-0.06 665605,-0.09531757,-0.16507713,-0.00028703,0.01105599,0.01482532,-0.00 029291,0.00731932,0.01698324,0.06723599,-0.06589002,-0.14676812,-0.154 60950,-0.01837031,-0.01724669,-0.03529367,0.00731807,0.01021305,0.0194 4855,0.07694225,0.15380176,-0.11412872,-0.15459748,-0.32529355,-0.0021 5764,0.00359147,0.00106319,-0.01698221,-0.01944861,-0.02639459,0.13326 857,0.17045462,0.35062495||0.01720853,-0.00002981,-0.00006075,-0.00574 814,0.01205622,0.00002053,-0.00574466,-0.00601297,0.01045333,-0.005715 74,-0.00601344,-0.01041311|||@ We find comfort among those who agree with us -- growth among those who don't. -- Frank A. Clark Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 11 19:19:48 2012.