Entering Link 1 = C:\G09W\l1.exe PID= 2936. 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 15-Oct-2012 ****************************************** %chk=H:\3rd year lab\NH3_6-31G_FREQ.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_6-31G_frequency ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N 0. -0.00004 -0.10909 H 0.80723 -0.46635 0.25457 H -0.80761 -0.46569 0.25457 H 0.00038 0.9323 0.25447 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 0.000000 -0.000037 -0.109086 2 1 0 0.807232 -0.466350 0.254569 3 1 0 -0.807614 -0.465689 0.254568 4 1 0 0.000381 0.932299 0.254467 --------------------------------------------------------------------- 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 1.000710 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): 307.6877112 307.6246644 192.3204145 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 12.0883688311 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) = -56.5570466007 A.U. after 10 cycles Convg = 0.4159D-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 1.27D+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. 10 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= 7.02D-14 1.04D-07. Inverted reduced A of dimension 62 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 0.17573 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 0.475723 -0.032626 -0.032641 3 H 0.347765 -0.032626 0.475723 -0.032641 4 H 0.347751 -0.032641 -0.032641 0.475777 Mulliken atomic charges: 1 1 N -0.725310 2 H 0.241778 3 H 0.241778 4 H 0.241754 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 0.146371 3 H 0.146371 4 H 0.146321 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): = 25.8208 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0003 Z= 1.7558 Tot= 1.7558 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0649 YY= -6.0658 ZZ= -8.7417 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8926 YY= 0.8917 ZZ= -1.7843 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0010 YYY= 0.7771 ZZZ= 1.5624 XYY= 0.0010 XXY= -0.7767 XXZ= 0.8102 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.8100 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.4043 YYYY= -9.4047 ZZZZ= -9.4500 XXXY= 0.0000 XXXZ= -0.0004 YYYX= 0.0000 YYYZ= 0.2869 ZZZX= 0.0000 ZZZY= -0.0002 XXYY= -3.1351 XXZZ= -3.2110 YYZZ= -3.2111 XXYZ= -0.2871 YYXZ= 0.0004 ZZXY= 0.0000 N-N= 1.208836883108D+01 E-N=-1.561029502843D+02 KE= 5.611483162517D+01 Exact polarizability: 9.420 0.000 9.420 0.000 0.000 5.694 Approx polarizability: 11.365 0.000 11.364 0.000 0.001 6.568 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 --- -445.2264 -443.4947 -422.9121 -0.0015 -0.0012 0.0003 Low frequencies --- 911.7005 1661.2005 1661.3891 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 -- 911.7005 1661.1485 1661.3370 Red. masses -- 1.1826 1.0674 1.0674 Frc consts -- 0.5791 1.7354 1.7358 IR Inten -- 183.2030 16.8351 16.8272 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.12 0.00 0.07 0.00 0.07 0.00 0.00 2 1 0.17 -0.10 -0.54 -0.39 -0.54 0.12 -0.09 -0.39 -0.21 3 1 -0.17 -0.10 -0.54 0.39 -0.54 0.12 -0.09 0.39 0.21 4 1 0.00 0.20 -0.54 0.00 0.14 -0.24 -0.76 0.00 0.00 4 5 6 A A A Frequencies -- 3654.8473 3800.0888 3800.6417 Red. masses -- 1.0253 1.0907 1.0907 Frc consts -- 8.0691 9.2797 9.2826 IR Inten -- 0.1793 0.2312 0.2351 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.04 0.00 0.08 0.00 0.08 0.00 0.00 2 1 -0.48 0.28 -0.17 0.34 -0.17 0.14 -0.57 0.34 -0.25 3 1 0.48 0.28 -0.17 -0.34 -0.18 0.14 -0.57 -0.34 0.25 4 1 0.00 -0.55 -0.17 0.00 -0.76 -0.29 0.02 0.00 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 1.00000 0.00144 0.00000 Y -0.00144 1.00000 -0.00002 Z 0.00000 0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 14.76666 14.76364 9.22991 Rotational constants (GHZ): 307.68771 307.62466 192.32041 Zero-point vibrational energy 92649.4 (Joules/Mol) 22.14373 (Kcal/Mol) Vibrational temperatures: 1311.73 2390.02 2390.29 5258.50 5467.47 (Kelvin) 5468.27 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 0.333997D-07 -7.476257 -17.214718 Total V=0 0.569101D+09 8.755190 20.159569 Vib (Bot) 0.594576D-16 -16.225793 -37.361268 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 2.308390 5.315265 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000036 0.000074606 -0.017208662 2 1 0.010430553 -0.006052467 0.005745216 3 1 -0.010435463 -0.006043977 0.005745154 4 1 0.000004946 0.012021838 0.005718292 ------------------------------------------------------------------- Cartesian Forces: Max 0.017208662 RMS 0.008317846 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 0.70842 Y1 0.00000 0.70801 Z1 0.00000 -0.00007 0.19993 X2 -0.32532 0.15472 -0.11418 0.35062 Y2 0.15472 -0.14686 0.06597 -0.17058 0.15391 Z2 -0.16512 0.09542 -0.06667 0.13332 -0.07703 X3 -0.32558 -0.15457 0.11424 -0.02637 -0.01943 Y3 -0.15458 -0.14661 0.06588 0.01946 0.01021 Z3 0.16520 0.09528 -0.06667 -0.01699 -0.00732 X4 -0.05752 -0.00015 -0.00005 0.00108 0.03529 Y4 -0.00015 -0.41455 -0.13178 -0.00360 -0.01726 Z4 -0.00008 -0.19064 -0.06659 -0.00215 0.01837 Z2 X3 Y3 Z3 X4 Z2 0.06726 X3 0.01698 0.35090 Y3 -0.00733 0.17042 0.15363 Z3 -0.00030 -0.13338 -0.07692 0.06726 X4 0.01482 0.00105 -0.03530 -0.01483 0.05539 Y4 -0.01106 0.00358 -0.01723 -0.01105 0.00016 Z4 -0.00029 0.00216 0.01837 -0.00029 0.00006 Y4 Z4 Y4 0.44904 Z4 0.15389 0.06717 ITU= 0 Eigenvalues --- 0.07030 0.13355 0.13357 0.60226 0.97563 Eigenvalues --- 0.97603 Angle between quadratic step and forces= 47.87 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000035 -0.017301 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 -0.00007 0.00007 0.00000 0.00009 0.00012 0.00005 Z1 -0.20614 -0.01721 0.00000 -0.04205 -0.05935 -0.26549 X2 1.52545 0.01043 0.00000 0.00293 0.00293 1.52838 Y2 -0.88127 -0.00605 0.00000 -0.00189 -0.00186 -0.88313 Z2 0.48107 0.00575 0.00000 0.03712 0.01982 0.50088 X3 -1.52617 -0.01044 0.00000 -0.00293 -0.00293 -1.52910 Y3 -0.88002 -0.00604 0.00000 -0.00189 -0.00185 -0.88188 Z3 0.48106 0.00575 0.00000 0.03712 0.01982 0.50088 X4 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 Y4 1.76179 0.01202 0.00000 0.00355 0.00359 1.76538 Z4 0.48087 0.00572 0.00000 0.03702 0.01972 0.50059 Item Value Threshold Converged? Maximum Force 0.017209 0.000450 NO RMS Force 0.008318 0.000300 NO Maximum Displacement 0.059352 0.001800 NO RMS Displacement 0.019862 0.001200 NO Predicted change in Energy=-7.442817D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP74|Freq|RB3LYP|6-31G(d,p)|H3N1|HR610|15-Oct-2012|0||# freq b3lyp/6-31g(d,p) nosymm geom=connectivity||NH3_6-31G_frequency|| 0,1|N,0.,-0.000037,-0.109086|H,0.807232,-0.46635,0.254569|H,-0.807614, -0.465689,0.254568|H,0.000381,0.932299,0.254467||Version=EM64W-G09RevC .01|HF=-56.5570466|RMSD=4.159e-010|RMSF=8.318e-003|ZeroPoint=0.0352883 |Thermal=0.0381775|Dipole=-0.0000005,0.00013,0.6907749|DipoleDeriv=-0. 3383954,0.0000001,0.0000003,0.,-0.3383339,-0.0000055,0.0000001,0.00001 73,-0.6404596,0.0868533,0.0450344,-0.0763589,0.0449998,0.1387721,0.044 1185,-0.1501298,0.086767,0.2134878,0.0867792,-0.0449921,0.0763948,-0.0 449573,0.1388457,0.0440559,0.1502007,0.0866441,0.213488,0.1647629,-0.0 000425,-0.0000361,-0.0000426,0.0607161,-0.0881689,-0.000071,-0.1734284 ,0.2134837|Polar=9.4202125,-0.0000007,9.4196175,0.0000013,0.0003033,5. 6943249|PG=C01 [X(H3N1)]|NImag=0||0.70841614,-0.00000055,0.70801170,0. 00000034,-0.00006636,0.19993143,-0.32532293,0.15471560,-0.11418252,0.3 5061889,0.15472313,-0.14685939,0.06597178,-0.17057833,0.15390781,-0.16 512283,0.09542007,-0.06666848,0.13332195,-0.07702637,0.06725557,-0.325 57624,-0.15456925,0.11423615,-0.02637221,-0.01943194,0.01698418,0.3508 9816,-0.15457676,-0.14660577,0.06587803,0.01946193,0.01021071,-0.00733 318,0.17041704,0.15362846,0.16520059,0.09528487,-0.06666806,-0.0169901 7,-0.00731926,-0.00029945,-0.13338464,-0.07691706,0.06725501,-0.057516 97,-0.00014580,-0.00005397,0.00107624,0.03528714,0.01481670,0.00105029 ,-0.03530221,-0.01482578,0.05539044,-0.00014582,-0.41454654,-0.1317834 5,-0.00359920,-0.01725913,-0.01106053,0.00358415,-0.01723340,-0.011048 54,0.00016086,0.44903907,-0.00007810,-0.19063858,-0.06659489,-0.002149 26,0.01837385,-0.00028763,0.00216431,0.01837221,-0.00028750,0.00006305 ,0.15389252,0.06717001||0.00000004,-0.00007461,0.01720866,-0.01043055, 0.00605247,-0.00574522,0.01043546,0.00604398,-0.00574515,-0.00000495,- 0.01202184,-0.00571829|||@ IF IT HAPPENS, IT MUST BE POSSIBLE. -- THE UNNAMED LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 15 14:41:28 2012.