Entering Link 1 = C:\G09W\l1.exe PID= 3176. 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 26-Jan-2013 ****************************************** %chk=H:\downloads\NH3_opt_2_freq.chk ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=grid=ultrafin e ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=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=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- NH3 frequency ------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N -1.29781 -0.23024 0.81649 H -0.90038 -1.16742 0.81653 H -0.90036 0.23831 1.62813 H -0.90041 0.23837 0.00484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 estimate D2E/DX2 ! ! R2 R(1,3) 1.018 estimate D2E/DX2 ! ! R3 R(1,4) 1.018 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.7413 estimate D2E/DX2 ! ! A2 A(2,1,4) 105.7486 estimate D2E/DX2 ! ! A3 A(3,1,4) 105.7478 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -111.8631 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.297808 -0.230243 0.816491 2 1 0 -0.900378 -1.167422 0.816530 3 1 0 -0.900359 0.238314 1.628129 4 1 0 -0.900407 0.238368 0.004836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017966 0.000000 3 H 1.017972 1.623203 0.000000 4 H 1.017992 1.623297 1.623293 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): 293.7476767 293.7132681 190.3065162 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 11.8944651689 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) = -56.5577687216 A.U. after 9 cycles Convg = 0.9054D-08 -V/T = 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30568 -0.84466 -0.45031 -0.45029 -0.25317 Alpha virt. eigenvalues -- 0.07985 0.16923 0.16923 0.67850 0.67853 Alpha virt. eigenvalues -- 0.71437 0.87555 0.87556 0.88552 1.13371 Alpha virt. eigenvalues -- 1.41877 1.41880 1.83052 2.09376 2.24216 Alpha virt. eigenvalues -- 2.24223 2.34640 2.34643 2.79253 2.95067 Alpha virt. eigenvalues -- 2.95072 3.19853 3.42892 3.42897 3.90462 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703110 0.337976 0.337975 0.337975 2 H 0.337976 0.487751 -0.032373 -0.032365 3 H 0.337975 -0.032373 0.487754 -0.032366 4 H 0.337975 -0.032365 -0.032366 0.487743 Mulliken atomic charges: 1 1 N -0.717036 2 H 0.239012 3 H 0.239010 4 H 0.239014 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 Electronic spatial extent (au): = 104.7771 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= -13.0748 YY= -6.1591 ZZ= -6.1590 XY= -0.4251 XZ= 1.5077 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6105 YY= 2.3052 ZZ= 2.3053 XY= -0.4251 XZ= 1.5077 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 40.1489 YYY= 3.4854 ZZZ= -15.0863 XYY= 8.2064 XXY= 3.0104 XXZ= -10.6757 XZZ= 9.3394 YZZ= 2.1867 YYZ= -5.0288 XYZ= -0.3469 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -102.1091 YYYY= -10.9670 ZZZZ= -34.3520 XXXY= -9.2440 XXXZ= 32.7816 YYYX= -5.0286 YYYZ= 2.8458 ZZZX= 20.8665 ZZZY= 5.3566 XXYY= -14.5243 XXZZ= -22.5479 YYZZ= -8.0252 XXYZ= 2.4579 YYXZ= 6.7004 ZZXY= -2.7447 N-N= 1.189446516890D+01 E-N=-1.556684548629D+02 KE= 5.604581759240D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000002505 0.000008358 -0.000003967 2 1 0.000001500 -0.000001871 -0.000009249 3 1 -0.000001032 0.000005912 -0.000006509 4 1 -0.000002973 -0.000012399 0.000019725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019725 RMS 0.000008232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022599 RMS 0.000011046 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.44664 R2 0.00000 0.44663 R3 0.00000 0.00000 0.44660 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00790 ITU= 0 Eigenvalues --- 0.06638 0.16000 0.16000 0.44660 0.44663 Eigenvalues --- 0.44664 RFO step: Lambda= 0.00000000D+00 EMin= 6.63756040D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005455 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92368 0.00000 0.00000 0.00001 0.00001 1.92368 R2 1.92369 0.00000 0.00000 -0.00001 -0.00001 1.92368 R3 1.92373 -0.00002 0.00000 -0.00005 -0.00005 1.92368 A1 1.84553 0.00001 0.00000 0.00006 0.00006 1.84559 A2 1.84566 -0.00001 0.00000 -0.00007 -0.00007 1.84559 A3 1.84565 -0.00001 0.00000 -0.00006 -0.00006 1.84559 D1 -1.95238 0.00000 0.00000 -0.00001 -0.00001 -1.95239 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000082 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-1.620426D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.018 -DE/DX = 0.0 ! ! R3 R(1,4) 1.018 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.7413 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7486 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7478 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.8631 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.297808 -0.230243 0.816491 2 1 0 -0.900378 -1.167422 0.816530 3 1 0 -0.900359 0.238314 1.628129 4 1 0 -0.900407 0.238368 0.004836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017966 0.000000 3 H 1.017972 1.623203 0.000000 4 H 1.017992 1.623297 1.623293 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): 293.7476767 293.7132681 190.3065162 1|1|UNPC-CHWS-LAP88|FOpt|RB3LYP|6-31G(d,p)|H3N1|DB810|26-Jan-2013|0||# opt freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=grid=ultrafine ||NH3 frequency||0,1|N,-1.297808,-0.230243,0.816491|H,-0.900378,-1.167 422,0.81653|H,-0.900359,0.238314,1.628129|H,-0.900407,0.238368,0.00483 6||Version=EM64W-G09RevC.01|HF=-56.5577687|RMSD=9.054e-009|RMSF=8.232e -006|Dipole=0.7264302,-0.0000059,0.|Quadrupole=-3.4277996,1.7138375,1. 7139621,-0.3160726,1.1209216,-0.0001425|PG=C01 [X(H3N1)]||@ WHAT WE HAVE LEARNED IS LIKE A HANDFUL OF EARTH; WHAT WE HAVE YET TO LEARN IS LIKE THE WHOLE WORLD. -- AVVAYIAR Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 26 17:52:18 2013. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=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; Structure from the checkpoint file: H:\downloads\NH3_opt_2_freq.chk ------------- NH3 frequency ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,-1.297808,-0.230243,0.816491 H,0,-0.900378,-1.167422,0.81653 H,0,-0.900359,0.238314,1.628129 H,0,-0.900407,0.238368,0.004836 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.018 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.018 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.7413 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 105.7486 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 105.7478 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -111.8631 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 -1.297808 -0.230243 0.816491 2 1 0 -0.900378 -1.167422 0.816530 3 1 0 -0.900359 0.238314 1.628129 4 1 0 -0.900407 0.238368 0.004836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017966 0.000000 3 H 1.017972 1.623203 0.000000 4 H 1.017992 1.623297 1.623293 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): 293.7476767 293.7132681 190.3065162 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 11.8944651689 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 Initial guess read from the checkpoint file: H:\downloads\NH3_opt_2_freq.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -56.5577687216 A.U. after 1 cycles Convg = 0.6306D-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=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 1.07D+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. 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 -- -14.30568 -0.84466 -0.45031 -0.45029 -0.25317 Alpha virt. eigenvalues -- 0.07985 0.16923 0.16923 0.67850 0.67853 Alpha virt. eigenvalues -- 0.71437 0.87555 0.87556 0.88552 1.13371 Alpha virt. eigenvalues -- 1.41877 1.41880 1.83052 2.09376 2.24216 Alpha virt. eigenvalues -- 2.24223 2.34640 2.34643 2.79253 2.95067 Alpha virt. eigenvalues -- 2.95072 3.19853 3.42892 3.42897 3.90462 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703110 0.337976 0.337975 0.337975 2 H 0.337976 0.487751 -0.032373 -0.032365 3 H 0.337975 -0.032373 0.487754 -0.032366 4 H 0.337975 -0.032365 -0.032366 0.487743 Mulliken atomic charges: 1 1 N -0.717036 2 H 0.239012 3 H 0.239010 4 H 0.239014 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 -0.391090 2 H 0.130362 3 H 0.130359 4 H 0.130370 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): = 104.7771 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= -13.0748 YY= -6.1591 ZZ= -6.1590 XY= -0.4251 XZ= 1.5077 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6105 YY= 2.3052 ZZ= 2.3053 XY= -0.4251 XZ= 1.5077 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 40.1489 YYY= 3.4854 ZZZ= -15.0863 XYY= 8.2064 XXY= 3.0104 XXZ= -10.6757 XZZ= 9.3394 YZZ= 2.1867 YYZ= -5.0288 XYZ= -0.3469 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -102.1091 YYYY= -10.9670 ZZZZ= -34.3520 XXXY= -9.2440 XXXZ= 32.7816 YYYX= -5.0286 YYYZ= 2.8458 ZZZX= 20.8665 ZZZY= 5.3566 XXYY= -14.5243 XXZZ= -22.5479 YYZZ= -8.0252 XXYZ= 2.4579 YYXZ= 6.7004 ZZXY= -2.7447 N-N= 1.189446516890D+01 E-N=-1.556684549213D+02 KE= 5.604581762233D+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 --- -10.2450 -0.0017 -0.0009 0.0010 9.1073 14.6705 Low frequencies --- 1089.3141 1693.9157 1693.9487 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 -- 1089.3141 1693.9157 1693.9487 Red. masses -- 1.1800 1.0644 1.0644 Frc consts -- 0.8250 1.7995 1.7996 IR Inten -- 145.4448 13.5608 13.5561 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 -0.21 0.00 0.21 0.12 -0.45 0.16 0.09 0.61 3 1 -0.53 0.11 0.18 -0.24 -0.19 0.27 0.10 -0.63 0.30 4 1 -0.53 0.11 -0.18 0.03 -0.66 -0.36 -0.26 0.00 -0.17 4 5 6 A A A Frequencies -- 3461.2779 3589.7745 3589.9089 Red. masses -- 1.0272 1.0883 1.0883 Frc consts -- 7.2509 8.2633 8.2639 IR Inten -- 1.0589 0.2691 0.2699 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 0.00 0.00 0.00 -0.03 0.07 0.00 0.07 0.03 2 1 0.18 -0.55 0.00 -0.12 0.30 0.02 0.28 -0.69 0.01 3 1 0.18 0.27 0.47 -0.18 -0.24 -0.38 -0.25 -0.29 -0.53 4 1 0.18 0.27 -0.48 0.31 0.38 -0.65 -0.03 -0.02 0.08 ------------------- - 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 -- 6.14385 6.14457 9.48334 X 0.00005 0.00002 1.00000 Y -0.51555 0.85686 0.00001 Z 0.85686 0.51555 -0.00005 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 14.09765 14.09600 9.13326 Rotational constants (GHZ): 293.74768 293.71327 190.30652 Zero-point vibrational energy 90426.6 (Joules/Mol) 21.61247 (Kcal/Mol) Vibrational temperatures: 1567.28 2437.16 2437.21 4980.00 5164.88 (Kelvin) 5165.07 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= 0.015365 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= -56.542403 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 21.632 0.364 0.075 Q Log10(Q) Ln(Q) Total Bot 0.855902D-07 -7.067576 -16.273695 Total V=0 0.594912D+09 8.774453 20.203924 Vib (Bot) 0.144706D-15 -15.839514 -36.471829 Vib (V=0) 0.100581D+01 0.002515 0.005790 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.214187D+03 2.330793 5.366849 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000002503 0.000008358 -0.000003967 2 1 0.000001501 -0.000001872 -0.000009249 3 1 -0.000001031 0.000005913 -0.000006508 4 1 -0.000002973 -0.000012399 0.000019725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019725 RMS 0.000008232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022598 RMS 0.000011046 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: R1 R2 R3 A1 A2 R1 0.44953 R2 -0.00256 0.44952 R3 -0.00257 -0.00257 0.44946 A1 0.00870 0.00871 -0.00722 0.05337 A2 0.02140 -0.00143 0.02398 -0.04151 0.14020 A3 -0.00143 0.02140 0.02397 -0.04151 -0.02111 D1 -0.01807 -0.01808 -0.01191 -0.02513 -0.00319 A3 D1 A3 0.14020 D1 -0.00319 0.03079 ITU= 0 Eigenvalues --- 0.04540 0.15058 0.15953 0.44970 0.45387 Eigenvalues --- 0.45400 Angle between quadratic step and forces= 30.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92368 0.00000 0.00000 0.00001 0.00001 1.92368 R2 1.92369 0.00000 0.00000 -0.00001 -0.00001 1.92368 R3 1.92373 -0.00002 0.00000 -0.00004 -0.00004 1.92368 A1 1.84553 0.00001 0.00000 0.00005 0.00005 1.84559 A2 1.84566 -0.00001 0.00000 -0.00007 -0.00007 1.84559 A3 1.84565 -0.00001 0.00000 -0.00006 -0.00006 1.84559 D1 -1.95238 0.00000 0.00000 -0.00001 -0.00001 -1.95238 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000075 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-1.485795D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.018 -DE/DX = 0.0 ! ! R3 R(1,4) 1.018 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.7413 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7486 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7478 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.8631 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP88|Freq|RB3LYP|6-31G(d,p)|H3N1|DB810|26-Jan-2013|0||# N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq| |NH3 frequency||0,1|N,-1.297808,-0.230243,0.816491|H,-0.900378,-1.1674 22,0.81653|H,-0.900359,0.238314,1.628129|H,-0.900407,0.238368,0.004836 ||Version=EM64W-G09RevC.01|HF=-56.5577687|RMSD=6.306e-010|RMSF=8.232e- 006|ZeroPoint=0.0344417|Thermal=0.0373046|Dipole=0.7264302,-0.0000059, 0.|DipoleDeriv=-0.5555135,0.0000058,0.0000046,-0.0000036,-0.3088849,-0 .000005,0.0000131,-0.000005,-0.3088724,0.1851706,0.1861256,0.000005,0. 0937729,0.0445913,-0.0000066,-0.0000034,0.0000093,0.1613232,0.1851634, -0.0930714,-0.1611928,-0.0468855,0.1321422,-0.0505373,-0.0812135,-0.05 05538,0.0737706,0.1851795,-0.09306,0.1611832,-0.0468837,0.1321514,0.05 05488,0.0812038,0.0505495,0.0737785|Polar=6.0673704,-0.0000162,9.82619 42,0.0002004,-0.0003483,9.826627|PG=C01 [X(H3N1)]|NImag=0||0.22809191, -0.00002495,0.63160755,0.00003743,-0.00000243,0.63158077,-0.07603318,0 .17857086,-0.00000278,0.07582528,0.11895157,-0.36069106,0.00001138,-0. 14162551,0.39661539,-0.00000288,0.00001109,-0.06038336,0.00000470,-0.0 0000706,0.05982489,-0.07603925,-0.08928143,-0.15464345,0.00010575,0.01 133779,0.01478370,0.07583092,-0.05947167,-0.13545428,-0.13002693,-0.01 847265,-0.01796613,-0.03438126,0.07080785,0.14401973,-0.10301221,-0.13 002748,-0.28561251,-0.00242711,0.00277967,0.00027820,0.12264975,0.1458 2758,0.31241375,-0.07601948,-0.08926448,0.15460881,0.00010215,0.011336 15,-0.01478552,0.00010258,0.00713647,-0.01721042,0.07581476,-0.0594549 5,-0.13546221,0.13001799,-0.01847270,-0.01795820,0.03437723,0.00713579 ,0.00940068,-0.01857977,0.07079185,0.14401973,0.10297766,0.13001883,-0 .28558490,0.00242519,-0.00278399,0.00028027,0.01721000,0.01858061,-0.0 2707944,-0.12261286,-0.14581545,0.31238407||-0.00000250,-0.00000836,0. 00000397,-0.00000150,0.00000187,0.00000925,0.00000103,-0.00000591,0.00 000651,0.00000297,0.00001240,-0.00001972|||@ I DON'T PRETEND TO UNDERSTAND THE UNIVERSE -- IT'S A GREAT DEAL BIGGER THAN I AM. -- ATTR. TO WILLIAM ALLINGHAM (1828-89) Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 26 17:52:51 2013.