Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7424. 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 15-May-2018 ****************************************** %chk=H:\3rdyearlab\ALEXFNH3FREQ3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=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=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------------------- NH3 Frequncy Optimization 3 --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.11916 H 0. 0.93742 -0.27803 H -0.81183 -0.46871 -0.27803 H 0.81183 -0.46871 -0.27803 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 0.000000 0.119155 2 1 0 0.000000 0.937423 -0.278029 3 1 0 -0.811832 -0.468711 -0.278029 4 1 0 0.811832 -0.468711 -0.278029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018095 0.000000 3 H 1.018095 1.623664 0.000000 4 H 1.018095 1.623664 1.623664 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.119155 2 1 0 0.000000 0.937423 -0.278029 3 1 0 -0.811832 -0.468711 -0.278029 4 1 0 0.811832 -0.468711 -0.278029 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7006651 293.7006651 190.2127423 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8929603895 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.83D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 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 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=993845. 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) = -56.5577686511 A.U. after 9 cycles NFock= 9 Conv=0.93D-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 symmetry-blocked form, NReq=970448. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.39D-15 1.11D-08 XBig12= 4.73D+00 1.32D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.39D-15 1.11D-08 XBig12= 3.58D-01 3.00D-01. 9 vectors produced by pass 2 Test12= 1.39D-15 1.11D-08 XBig12= 3.19D-03 1.98D-02. 9 vectors produced by pass 3 Test12= 1.39D-15 1.11D-08 XBig12= 2.38D-06 7.55D-04. 9 vectors produced by pass 4 Test12= 1.39D-15 1.11D-08 XBig12= 1.21D-09 1.25D-05. 4 vectors produced by pass 5 Test12= 1.39D-15 1.11D-08 XBig12= 3.51D-13 2.09D-07. InvSVY: IOpt=1 It= 1 EMax= 1.93D-16 Solved reduced A of dimension 49 with 9 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. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.30570 -0.84456 -0.45028 -0.45028 -0.25311 Alpha virt. eigenvalues -- 0.07983 0.16920 0.16920 0.67858 0.67858 Alpha virt. eigenvalues -- 0.71438 0.87550 0.87550 0.88526 1.13353 Alpha virt. eigenvalues -- 1.41886 1.41886 1.83073 2.09355 2.24179 Alpha virt. eigenvalues -- 2.24179 2.34654 2.34654 2.79191 2.95063 Alpha virt. eigenvalues -- 2.95063 3.19832 3.42866 3.42866 3.90465 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.30570 -0.84456 -0.45028 -0.45028 -0.25311 1 1 N 1S 0.99274 -0.20027 0.00000 0.00000 -0.07648 2 2S 0.03460 0.41534 0.00000 0.00000 0.16181 3 2PX 0.00000 0.00000 0.47875 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.47875 0.00000 5 2PZ -0.00146 -0.10795 0.00000 0.00000 0.55319 6 3S 0.00385 0.41240 0.00000 0.00000 0.35230 7 3PX 0.00000 0.00000 0.23044 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.23044 0.00000 9 3PZ 0.00028 -0.04821 0.00000 0.00000 0.45271 10 4XX -0.00795 -0.00784 0.00000 -0.01178 0.00275 11 4YY -0.00795 -0.00784 0.00000 0.01178 0.00275 12 4ZZ -0.00810 -0.01071 0.00000 0.00000 -0.03758 13 4XY 0.00000 0.00000 -0.01360 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02980 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02980 0.00000 16 2 H 1S 0.00011 0.14700 0.00000 0.28242 -0.06577 17 2S -0.00042 0.02022 0.00000 0.20977 -0.06992 18 3PX 0.00000 0.00000 0.01310 0.00000 0.00000 19 3PY 0.00024 -0.01833 0.00000 -0.00709 0.00422 20 3PZ -0.00007 0.00521 0.00000 0.00687 0.01564 21 3 H 1S 0.00011 0.14700 -0.24458 -0.14121 -0.06577 22 2S -0.00042 0.02022 -0.18166 -0.10488 -0.06992 23 3PX -0.00021 0.01588 -0.00204 -0.00874 -0.00365 24 3PY -0.00012 0.00917 -0.00874 0.00805 -0.00211 25 3PZ -0.00007 0.00521 -0.00595 -0.00344 0.01564 26 4 H 1S 0.00011 0.14700 0.24458 -0.14121 -0.06577 27 2S -0.00042 0.02022 0.18166 -0.10488 -0.06992 28 3PX 0.00021 -0.01588 -0.00204 0.00874 0.00365 29 3PY -0.00012 0.00917 0.00874 0.00805 -0.00211 30 3PZ -0.00007 0.00521 0.00595 -0.00344 0.01564 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.07983 0.16920 0.16920 0.67858 0.67858 1 1 N 1S -0.12781 0.00000 0.00000 0.00000 0.00000 2 2S 0.16748 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.41599 0.00000 -0.34635 4 2PY 0.00000 -0.41599 0.00000 -0.34635 0.00000 5 2PZ -0.19600 0.00000 0.00000 0.00000 0.00000 6 3S 1.81023 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.00229 0.00000 1.08765 8 3PY 0.00000 -1.00229 0.00000 1.08765 0.00000 9 3PZ -0.47342 0.00000 0.00000 0.00000 0.00000 10 4XX -0.04055 -0.00623 0.00000 0.11807 0.00000 11 4YY -0.04055 0.00623 0.00000 -0.11807 0.00000 12 4ZZ -0.03140 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00720 0.00000 0.13633 14 4XZ 0.00000 0.00000 -0.01448 0.00000 0.08627 15 4YZ 0.00000 0.01448 0.00000 0.08627 0.00000 16 2 H 1S -0.05322 0.10314 0.00000 -0.77138 0.00000 17 2S -0.91758 1.63158 0.00000 0.15063 0.00000 18 3PX 0.00000 0.00000 0.00806 0.00000 0.05418 19 3PY -0.00815 0.00014 0.00000 0.00836 0.00000 20 3PZ 0.00264 -0.00539 0.00000 0.01596 0.00000 21 3 H 1S -0.05322 -0.05157 0.08932 0.38569 0.66803 22 2S -0.91758 -0.81579 1.41299 -0.07531 -0.13045 23 3PX 0.00706 0.00355 0.00191 -0.01984 0.01981 24 3PY 0.00408 -0.00601 -0.00355 0.04273 -0.01984 25 3PZ 0.00264 0.00269 -0.00467 -0.00798 -0.01382 26 4 H 1S -0.05322 -0.05157 -0.08932 0.38569 -0.66803 27 2S -0.91758 -0.81579 -1.41299 -0.07531 0.13045 28 3PX -0.00706 -0.00355 0.00191 0.01984 0.01981 29 3PY 0.00408 -0.00601 0.00355 0.04273 0.01984 30 3PZ 0.00264 0.00269 0.00467 -0.00798 0.01382 11 12 13 14 15 (A1)--V (E)--V (E)--V (A1)--V (A1)--V Eigenvalues -- 0.71438 0.87550 0.87550 0.88526 1.13353 1 1 N 1S 0.01150 0.00000 0.00000 0.06791 -0.07915 2 2S -0.12782 0.00000 0.00000 -0.67665 -1.49935 3 2PX 0.00000 -0.88751 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.88751 0.00000 0.00000 5 2PZ -0.96699 0.00000 0.00000 0.07943 0.15962 6 3S -0.16736 0.00000 0.00000 1.06508 3.94949 7 3PX 0.00000 1.54928 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -1.54928 0.00000 0.00000 9 3PZ 1.13516 0.00000 0.00000 0.05531 -0.74661 10 4XX -0.08150 0.00000 0.14604 0.05923 -0.37775 11 4YY -0.08150 0.00000 -0.14604 0.05923 -0.37775 12 4ZZ -0.04328 0.00000 0.00000 -0.21479 -0.04288 13 4XY 0.00000 -0.16863 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.12857 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.12857 0.00000 0.00000 16 2 H 1S 0.00334 0.00000 -0.46189 0.64652 -0.30234 17 2S 0.20528 0.00000 1.58463 -0.58585 -0.77994 18 3PX 0.00000 -0.03632 0.00000 0.00000 0.00000 19 3PY -0.05277 0.00000 -0.14792 0.11188 -0.01862 20 3PZ 0.00868 0.00000 0.07689 0.01080 -0.08690 21 3 H 1S 0.00334 -0.40001 0.23094 0.64652 -0.30234 22 2S 0.20528 1.37233 -0.79232 -0.58585 -0.77994 23 3PX 0.04570 0.10186 -0.07978 -0.09689 0.01612 24 3PY 0.02638 0.07978 -0.00974 -0.05594 0.00931 25 3PZ 0.00868 0.06659 -0.03845 0.01080 -0.08690 26 4 H 1S 0.00334 0.40001 0.23094 0.64652 -0.30234 27 2S 0.20528 -1.37233 -0.79232 -0.58585 -0.77994 28 3PX -0.04570 0.10186 0.07978 0.09689 -0.01612 29 3PY 0.02638 -0.07978 -0.00974 -0.05594 0.00931 30 3PZ 0.00868 -0.06659 -0.03845 0.01080 -0.08690 16 17 18 19 20 (E)--V (E)--V (A1)--V (A2)--V (E)--V Eigenvalues -- 1.41886 1.41886 1.83073 2.09355 2.24179 1 1 N 1S 0.00000 0.00000 -0.06522 0.00000 0.00000 2 2S 0.00000 0.00000 -0.65021 0.00000 0.00000 3 2PX 0.01925 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.01925 0.00000 0.00000 -0.15910 5 2PZ 0.00000 0.00000 0.01952 0.00000 0.00000 6 3S 0.00000 0.00000 1.92797 0.00000 0.00000 7 3PX 0.15552 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.15552 0.00000 0.00000 0.69206 9 3PZ 0.00000 0.00000 -0.68146 0.00000 0.00000 10 4XX 0.00000 -0.35761 0.25696 0.00000 -0.38917 11 4YY 0.00000 0.35761 0.25696 0.00000 0.38917 12 4ZZ 0.00000 0.00000 -0.87799 0.00000 0.00000 13 4XY -0.41293 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.51808 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.51808 0.00000 0.00000 -0.22664 16 2 H 1S 0.00000 -0.07437 -0.47154 0.00000 -0.52351 17 2S 0.00000 -0.02772 -0.27979 0.00000 -0.00521 18 3PX -0.27489 0.00000 0.00000 0.58768 0.00000 19 3PY 0.00000 0.10263 0.00644 0.00000 -0.47145 20 3PZ 0.00000 0.26995 0.22808 0.00000 -0.35422 21 3 H 1S 0.06441 0.03719 -0.47154 0.00000 0.26176 22 2S 0.02401 0.01386 -0.27979 0.00000 0.00261 23 3PX 0.00825 0.16347 -0.00558 -0.29384 -0.05447 24 3PY 0.16347 -0.18051 -0.00322 0.50895 -0.37710 25 3PZ -0.23379 -0.13498 0.22808 0.00000 0.17711 26 4 H 1S -0.06441 0.03719 -0.47154 0.00000 0.26176 27 2S -0.02401 0.01386 -0.27979 0.00000 0.00261 28 3PX 0.00825 -0.16347 0.00558 -0.29384 0.05447 29 3PY -0.16347 -0.18051 -0.00322 -0.50895 -0.37710 30 3PZ 0.23379 -0.13498 0.22808 0.00000 0.17711 21 22 23 24 25 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 2.24179 2.34654 2.34654 2.79191 2.95063 1 1 N 1S 0.00000 0.00000 0.00000 0.00258 0.00000 2 2S 0.00000 0.00000 0.00000 -0.15482 0.00000 3 2PX -0.15910 0.00000 0.17560 0.00000 0.00000 4 2PY 0.00000 0.17560 0.00000 0.00000 -0.03615 5 2PZ 0.00000 0.00000 0.00000 -0.09993 0.00000 6 3S 0.00000 0.00000 0.00000 0.40878 0.00000 7 3PX 0.69206 0.00000 0.06224 0.00000 0.00000 8 3PY 0.00000 0.06224 0.00000 0.00000 0.37337 9 3PZ 0.00000 0.00000 0.00000 -0.50836 0.00000 10 4XX 0.00000 0.34818 0.00000 -0.29354 0.65685 11 4YY 0.00000 -0.34818 0.00000 -0.29354 -0.65685 12 4ZZ 0.00000 0.00000 0.00000 0.76625 0.00000 13 4XY -0.44938 0.00000 0.40205 0.00000 0.00000 14 4XZ -0.22664 0.00000 0.58949 0.00000 0.00000 15 4YZ 0.00000 0.58949 0.00000 0.00000 -0.56655 16 2 H 1S 0.00000 0.34139 0.00000 -0.07314 -0.00845 17 2S 0.00000 -0.27325 0.00000 -0.12518 -0.15579 18 3PX -0.34566 0.00000 -0.30597 0.00000 0.00000 19 3PY 0.00000 0.03860 0.00000 0.30774 0.10118 20 3PZ 0.00000 -0.58852 0.00000 0.56259 0.38681 21 3 H 1S 0.45338 -0.17070 -0.29565 -0.07314 0.00422 22 2S 0.00451 0.13663 0.23664 -0.12518 0.07790 23 3PX -0.44000 0.14921 -0.04754 -0.26651 0.38709 24 3PY -0.05447 -0.21983 0.14921 -0.15387 -0.56928 25 3PZ 0.30676 0.29426 0.50967 0.56259 -0.19340 26 4 H 1S -0.45338 -0.17070 0.29565 -0.07314 0.00422 27 2S -0.00451 0.13663 -0.23664 -0.12518 0.07790 28 3PX -0.44000 -0.14921 -0.04754 0.26651 -0.38709 29 3PY 0.05447 -0.21983 -0.14921 -0.15387 -0.56928 30 3PZ -0.30676 0.29426 -0.50967 0.56259 -0.19340 26 27 28 29 30 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.95063 3.19832 3.42866 3.42866 3.90465 1 1 N 1S 0.00000 -0.20404 0.00000 0.00000 -0.43090 2 2S 0.00000 0.72516 0.00000 0.00000 0.89741 3 2PX 0.03615 0.00000 0.00000 0.84013 0.00000 4 2PY 0.00000 0.00000 0.84013 0.00000 0.00000 5 2PZ 0.00000 -0.41136 0.00000 0.00000 0.38965 6 3S 0.00000 2.02295 0.00000 0.00000 2.56918 7 3PX -0.37337 0.00000 0.00000 0.98040 0.00000 8 3PY 0.00000 0.00000 0.98040 0.00000 0.00000 9 3PZ 0.00000 -0.40192 0.00000 0.00000 -0.18324 10 4XX 0.00000 -0.11215 -0.82300 0.00000 -1.76467 11 4YY 0.00000 -0.11215 0.82300 0.00000 -1.76467 12 4ZZ 0.00000 -0.70019 0.00000 0.00000 -1.34678 13 4XY -0.75847 0.00000 0.00000 -0.95032 0.00000 14 4XZ 0.56655 0.00000 0.00000 -0.88903 0.00000 15 4YZ 0.00000 0.00000 -0.88903 0.00000 0.00000 16 2 H 1S 0.00000 -0.41658 -1.04094 0.00000 0.42426 17 2S 0.00000 -0.45538 -0.64723 0.00000 -0.38168 18 3PX 0.79276 0.00000 0.00000 -0.08392 0.00000 19 3PY 0.00000 0.66570 1.10901 0.00000 -0.43631 20 3PZ 0.00000 -0.28777 -0.46381 0.00000 0.25267 21 3 H 1S -0.00732 -0.41658 0.52047 0.90148 0.42426 22 2S -0.13492 -0.45538 0.32361 0.56051 -0.38168 23 3PX 0.12230 -0.57651 0.51655 0.81078 0.37785 24 3PY -0.38709 -0.33285 0.21431 0.51655 0.21815 25 3PZ 0.33499 -0.28777 0.23190 0.40167 0.25267 26 4 H 1S 0.00732 -0.41658 0.52047 -0.90148 0.42426 27 2S 0.13492 -0.45538 0.32361 -0.56051 -0.38168 28 3PX 0.12230 0.57651 -0.51655 0.81078 -0.37785 29 3PY 0.38709 -0.33285 0.21431 -0.51655 0.21815 30 3PZ -0.33499 -0.28777 0.23190 -0.40167 0.25267 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06298 2 2S -0.12241 0.39977 3 2PX 0.00000 0.00000 0.45841 4 2PY 0.00000 0.00000 0.00000 0.45841 5 2PZ -0.04427 0.08925 0.00000 0.00000 0.63534 6 3S -0.21142 0.45685 0.00000 0.00000 0.30073 7 3PX 0.00000 0.00000 0.22064 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22064 0.00000 9 3PZ -0.04939 0.10648 0.00000 0.00000 0.51128 10 4XX -0.01306 -0.00617 0.00000 -0.01128 0.00476 11 4YY -0.01306 -0.00617 0.00000 0.01128 0.00476 12 4ZZ -0.00603 -0.02162 0.00000 0.00000 -0.03925 13 4XY 0.00000 0.00000 -0.01303 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02853 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02853 0.00000 16 2 H 1S -0.04860 0.10084 0.00000 0.27041 -0.10450 17 2S 0.00177 -0.00586 0.00000 0.20085 -0.08172 18 3PX 0.00000 0.00000 0.01254 0.00000 0.00000 19 3PY 0.00717 -0.01385 0.00000 -0.00679 0.00862 20 3PZ -0.00461 0.00939 0.00000 0.00658 0.01617 21 3 H 1S -0.04860 0.10084 -0.23419 -0.13521 -0.10450 22 2S 0.00177 -0.00586 -0.17394 -0.10043 -0.08172 23 3PX -0.00621 0.01199 -0.00196 -0.00837 -0.00747 24 3PY -0.00359 0.00692 -0.00837 0.00771 -0.00431 25 3PZ -0.00461 0.00939 -0.00570 -0.00329 0.01617 26 4 H 1S -0.04860 0.10084 0.23419 -0.13521 -0.10450 27 2S 0.00177 -0.00586 0.17394 -0.10043 -0.08172 28 3PX 0.00621 -0.01199 -0.00196 0.00837 0.00747 29 3PY -0.00359 0.00692 0.00837 0.00771 -0.00431 30 3PZ -0.00461 0.00939 0.00570 -0.00329 0.01617 6 7 8 9 10 6 3S 0.58841 7 3PX 0.00000 0.10620 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.27922 0.00000 0.00000 0.41454 10 4XX -0.00459 0.00000 -0.00543 0.00324 0.00054 11 4YY -0.00459 0.00000 0.00543 0.00324 -0.00001 12 4ZZ -0.03538 0.00000 0.00000 -0.03300 0.00009 13 4XY 0.00000 -0.00627 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01373 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01373 0.00000 0.00070 16 2 H 1S 0.07491 0.00000 0.13016 -0.07372 -0.00932 17 2S -0.03260 0.00000 0.09668 -0.06526 -0.00564 18 3PX 0.00000 0.00604 0.00000 0.00000 0.00000 19 3PY -0.01215 0.00000 -0.00327 0.00559 0.00047 20 3PZ 0.01532 0.00000 0.00317 0.01365 -0.00016 21 3 H 1S 0.07491 -0.11272 -0.06508 -0.07372 0.00066 22 2S -0.03260 -0.08372 -0.04834 -0.06526 0.00178 23 3PX 0.01052 -0.00094 -0.00403 -0.00484 -0.00006 24 3PY 0.00607 -0.00403 0.00371 -0.00279 -0.00034 25 3PZ 0.01532 -0.00274 -0.00158 0.01365 0.00009 26 4 H 1S 0.07491 0.11272 -0.06508 -0.07372 0.00066 27 2S -0.03260 0.08372 -0.04834 -0.06526 0.00178 28 3PX -0.01052 -0.00094 0.00403 0.00484 0.00006 29 3PY 0.00607 0.00403 0.00371 -0.00279 -0.00034 30 3PZ 0.01532 0.00274 -0.00158 0.01365 0.00009 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00009 0.00319 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00081 0.00178 15 4YZ -0.00070 0.00000 0.00000 0.00000 0.00178 16 2 H 1S 0.00399 0.00179 0.00000 0.00000 -0.01683 17 2S 0.00425 0.00483 0.00000 0.00000 -0.01250 18 3PX 0.00000 0.00000 -0.00036 -0.00078 0.00000 19 3PY 0.00014 0.00007 0.00000 0.00000 0.00042 20 3PZ 0.00017 -0.00129 0.00000 0.00000 -0.00041 21 3 H 1S -0.00600 0.00179 0.00665 0.01458 0.00842 22 2S -0.00317 0.00483 0.00494 0.01083 0.00625 23 3PX -0.00047 -0.00006 0.00006 0.00012 0.00052 24 3PY 0.00004 -0.00004 0.00024 0.00052 -0.00048 25 3PZ -0.00008 -0.00129 0.00016 0.00035 0.00020 26 4 H 1S -0.00600 0.00179 -0.00665 -0.01458 0.00842 27 2S -0.00317 0.00483 -0.00494 -0.01083 0.00625 28 3PX 0.00047 0.00006 0.00006 0.00012 -0.00052 29 3PY 0.00004 -0.00004 -0.00024 -0.00052 -0.00048 30 3PZ -0.00008 -0.00129 -0.00016 -0.00035 0.00020 16 17 18 19 20 16 2 H 1S 0.21139 17 2S 0.13362 0.09860 18 3PX 0.00000 0.00000 0.00034 19 3PY -0.00995 -0.00431 0.00000 0.00081 20 3PZ 0.00336 0.00091 0.00000 -0.00016 0.00064 21 3 H 1S -0.02789 -0.04410 -0.00641 -0.00394 -0.00246 22 2S -0.04410 -0.03341 -0.00476 0.00016 -0.00342 23 3PX 0.00021 -0.00252 -0.00005 -0.00049 -0.00007 24 3PY 0.00752 0.00404 -0.00023 -0.00047 0.00014 25 3PZ -0.00246 -0.00342 -0.00016 -0.00001 0.00050 26 4 H 1S -0.02789 -0.04410 0.00641 -0.00394 -0.00246 27 2S -0.04410 -0.03341 0.00476 0.00016 -0.00342 28 3PX -0.00021 0.00252 -0.00005 0.00049 0.00007 29 3PY 0.00752 0.00404 0.00023 -0.00047 0.00014 30 3PZ -0.00246 -0.00342 0.00016 -0.00001 0.00050 21 22 23 24 25 21 3 H 1S 0.21139 22 2S 0.13362 0.09860 23 3PX 0.00862 0.00373 0.00069 24 3PY 0.00497 0.00215 0.00020 0.00046 25 3PZ 0.00336 0.00091 0.00014 0.00008 0.00064 26 4 H 1S -0.02789 -0.04410 0.00662 -0.00358 -0.00246 27 2S -0.04410 -0.03341 0.00224 -0.00420 -0.00342 28 3PX -0.00662 -0.00224 -0.00068 -0.00013 -0.00009 29 3PY -0.00358 -0.00420 0.00013 0.00015 -0.00013 30 3PZ -0.00246 -0.00342 0.00009 -0.00013 0.00050 26 27 28 29 30 26 4 H 1S 0.21139 27 2S 0.13362 0.09860 28 3PX -0.00862 -0.00373 0.00069 29 3PY 0.00497 0.00215 -0.00020 0.00046 30 3PZ 0.00336 0.00091 -0.00014 0.00008 0.00064 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06298 2 2S -0.02720 0.39977 3 2PX 0.00000 0.00000 0.45841 4 2PY 0.00000 0.00000 0.00000 0.45841 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63534 6 3S -0.03634 0.35429 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11458 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11458 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.26550 10 4XX -0.00066 -0.00393 0.00000 0.00000 0.00000 11 4YY -0.00066 -0.00393 0.00000 0.00000 0.00000 12 4ZZ -0.00030 -0.01375 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00165 0.02603 0.00000 0.08073 0.01322 17 2S 0.00014 -0.00248 0.00000 0.03604 0.00621 18 3PX 0.00000 0.00000 0.00185 0.00000 0.00000 19 3PY -0.00034 0.00408 0.00000 0.00205 0.00164 20 3PZ -0.00009 0.00117 0.00000 0.00125 0.00108 21 3 H 1S -0.00165 0.02603 0.06055 0.02018 0.01322 22 2S 0.00014 -0.00248 0.02703 0.00901 0.00621 23 3PX -0.00026 0.00306 0.00037 0.00163 0.00123 24 3PY -0.00009 0.00102 0.00163 0.00027 0.00041 25 3PZ -0.00009 0.00117 0.00094 0.00031 0.00108 26 4 H 1S -0.00165 0.02603 0.06055 0.02018 0.01322 27 2S 0.00014 -0.00248 0.02703 0.00901 0.00621 28 3PX -0.00026 0.00306 0.00037 0.00163 0.00123 29 3PY -0.00009 0.00102 0.00163 0.00027 0.00041 30 3PZ -0.00009 0.00117 0.00094 0.00031 0.00108 6 7 8 9 10 6 3S 0.58841 7 3PX 0.00000 0.10620 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.00000 0.00000 0.00000 0.41454 10 4XX -0.00308 0.00000 0.00000 0.00000 0.00054 11 4YY -0.00308 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.02371 0.00000 0.00000 0.00000 0.00003 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03037 0.00000 0.06632 0.01591 -0.00134 17 2S -0.02290 0.00000 0.04787 0.01369 -0.00213 18 3PX 0.00000 0.00145 0.00000 0.00000 0.00000 19 3PY 0.00239 0.00000 0.00009 0.00064 -0.00006 20 3PZ 0.00127 0.00000 0.00036 0.00263 -0.00001 21 3 H 1S 0.03037 0.04974 0.01658 0.01591 0.00025 22 2S -0.02290 0.03590 0.01197 0.01369 0.00076 23 3PX 0.00179 -0.00004 0.00047 0.00048 -0.00001 24 3PY 0.00060 0.00047 0.00064 0.00016 -0.00009 25 3PZ 0.00127 0.00027 0.00009 0.00263 0.00002 26 4 H 1S 0.03037 0.04974 0.01658 0.01591 0.00025 27 2S -0.02290 0.03590 0.01197 0.01369 0.00076 28 3PX 0.00179 -0.00004 0.00047 0.00048 -0.00001 29 3PY 0.00060 0.00047 0.00064 0.00016 -0.00009 30 3PZ 0.00127 0.00027 0.00009 0.00263 0.00002 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00003 0.00319 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00000 0.00178 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00178 16 2 H 1S 0.00182 0.00036 0.00000 0.00000 0.00386 17 2S 0.00188 0.00188 0.00000 0.00000 0.00059 18 3PX 0.00000 0.00000 -0.00011 0.00011 0.00000 19 3PY -0.00004 -0.00002 0.00000 0.00000 0.00011 20 3PZ 0.00005 0.00008 0.00000 0.00000 -0.00006 21 3 H 1S -0.00133 0.00036 0.00156 0.00289 0.00096 22 2S -0.00125 0.00188 0.00024 0.00044 0.00015 23 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 24 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002 25 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 26 4 H 1S -0.00133 0.00036 0.00156 0.00289 0.00096 27 2S -0.00125 0.00188 0.00024 0.00044 0.00015 28 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 29 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002 30 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 16 17 18 19 20 16 2 H 1S 0.21139 17 2S 0.08796 0.09860 18 3PX 0.00000 0.00000 0.00034 19 3PY 0.00000 0.00000 0.00000 0.00081 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 21 3 H 1S -0.00096 -0.00844 0.00013 0.00014 0.00000 22 2S -0.00844 -0.01564 0.00028 -0.00002 0.00000 23 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 24 3PY 0.00027 0.00042 0.00001 0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00096 -0.00844 0.00013 0.00014 0.00000 27 2S -0.00844 -0.01564 0.00028 -0.00002 0.00000 28 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 29 3PY 0.00027 0.00042 0.00001 0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21139 22 2S 0.08796 0.09860 23 3PX 0.00000 0.00000 0.00069 24 3PY 0.00000 0.00000 0.00000 0.00046 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 26 4 H 1S -0.00096 -0.00844 0.00027 0.00000 0.00000 27 2S -0.00844 -0.01564 0.00027 0.00000 0.00000 28 3PX 0.00027 0.00027 0.00004 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21139 27 2S 0.08796 0.09860 28 3PX 0.00000 0.00000 0.00069 29 3PY 0.00000 0.00000 0.00000 0.00046 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 Gross orbital populations: 1 1 1 N 1S 1.99198 2 2S 0.79166 3 2PX 0.75587 4 2PY 0.75587 5 2PZ 0.96729 6 3S 0.90990 7 3PX 0.39492 8 3PY 0.39492 9 3PZ 0.77866 10 4XX -0.00878 11 4YY -0.00878 12 4ZZ -0.02764 13 4XY 0.00389 14 4XZ 0.00868 15 4YZ 0.00868 16 2 H 1S 0.51673 17 2S 0.21974 18 3PX 0.00448 19 3PY 0.01165 20 3PZ 0.00837 21 3 H 1S 0.51673 22 2S 0.21974 23 3PX 0.00986 24 3PY 0.00627 25 3PZ 0.00837 26 4 H 1S 0.51673 27 2S 0.21974 28 3PX 0.00986 29 3PY 0.00627 30 3PZ 0.00837 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703198 0.337969 0.337969 0.337969 2 H 0.337969 0.487706 -0.032354 -0.032354 3 H 0.337969 -0.032354 0.487706 -0.032354 4 H 0.337969 -0.032354 -0.032354 0.487706 Mulliken charges: 1 1 N -0.717103 2 H 0.239034 3 H 0.239034 4 H 0.239034 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.391204 2 H 0.130401 3 H 0.130401 4 H 0.130401 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2401 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8454 Tot= 1.8454 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1582 YY= -6.1582 ZZ= -8.7236 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8551 YY= 0.8551 ZZ= -1.7103 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7698 ZZZ= -1.6128 XYY= 0.0000 XXY= -0.7698 XXZ= -0.8492 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8492 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7171 YYYY= -9.7171 ZZZZ= -9.7125 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3116 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2390 XXZZ= -3.2741 YYZZ= -3.2741 XXYZ= 0.3116 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189296038954D+01 E-N=-1.556651612637D+02 KE= 5.604512277846D+01 Symmetry A' KE= 5.342518424865D+01 Symmetry A" KE= 2.619938529809D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.305697 21.960797 2 (A1)--O -0.844564 1.812569 3 (E)--O -0.450284 1.309969 4 (E)--O -0.450284 1.309969 5 (A1)--O -0.253113 1.629258 6 (A1)--V 0.079832 1.024340 7 (E)--V 0.169199 1.055139 8 (E)--V 0.169199 1.055139 9 (E)--V 0.678577 1.653297 10 (E)--V 0.678577 1.653297 11 (A1)--V 0.714379 2.708145 12 (E)--V 0.875500 2.900617 13 (E)--V 0.875500 2.900617 14 (A1)--V 0.885260 2.591320 15 (A1)--V 1.133527 2.047930 16 (E)--V 1.418860 2.413217 17 (E)--V 1.418860 2.413217 18 (A1)--V 1.830733 2.870008 19 (A2)--V 2.093545 2.922334 20 (E)--V 2.241795 3.247917 21 (E)--V 2.241795 3.247917 22 (E)--V 2.346538 3.392655 23 (E)--V 2.346538 3.392655 24 (A1)--V 2.791913 3.725967 25 (E)--V 2.950626 3.924441 26 (E)--V 2.950626 3.924441 27 (A1)--V 3.198316 5.750852 28 (E)--V 3.428664 5.351119 29 (E)--V 3.428664 5.351119 30 (A1)--V 3.904647 8.821012 Total kinetic energy from orbitals= 5.604512277846D+01 Exact polarizability: 9.829 0.000 9.829 0.000 0.000 6.065 Approx polarizability: 11.926 0.000 11.926 0.000 0.000 7.113 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: NH3 Frequncy Optimization 3 Storage needed: 2904 in NPA, 3721 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99982 -14.16816 2 N 1 S Val( 2S) 1.53299 -0.57738 3 N 1 S Ryd( 3S) 0.00043 1.20798 4 N 1 S Ryd( 4S) 0.00000 3.73017 5 N 1 px Val( 2p) 1.37253 -0.16301 6 N 1 px Ryd( 3p) 0.00158 0.77573 7 N 1 py Val( 2p) 1.37253 -0.16301 8 N 1 py Ryd( 3p) 0.00158 0.77573 9 N 1 pz Val( 2p) 1.83313 -0.21387 10 N 1 pz Ryd( 3p) 0.00520 0.73495 11 N 1 dxy Ryd( 3d) 0.00016 2.41140 12 N 1 dxz Ryd( 3d) 0.00162 2.29378 13 N 1 dyz Ryd( 3d) 0.00162 2.29378 14 N 1 dx2y2 Ryd( 3d) 0.00016 2.41140 15 N 1 dz2 Ryd( 3d) 0.00193 2.07985 16 H 2 S Val( 1S) 0.62245 0.13588 17 H 2 S Ryd( 2S) 0.00093 0.57864 18 H 2 px Ryd( 2p) 0.00034 2.31977 19 H 2 py Ryd( 2p) 0.00053 2.93325 20 H 2 pz Ryd( 2p) 0.00066 2.40525 21 H 3 S Val( 1S) 0.62245 0.13588 22 H 3 S Ryd( 2S) 0.00093 0.57864 23 H 3 px Ryd( 2p) 0.00048 2.77988 24 H 3 py Ryd( 2p) 0.00039 2.47314 25 H 3 pz Ryd( 2p) 0.00066 2.40525 26 H 4 S Val( 1S) 0.62245 0.13588 27 H 4 S Ryd( 2S) 0.00093 0.57864 28 H 4 px Ryd( 2p) 0.00048 2.77988 29 H 4 py Ryd( 2p) 0.00039 2.47314 30 H 4 pz Ryd( 2p) 0.00066 2.40525 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12528 1.99982 6.11118 0.01428 8.12528 H 2 0.37509 0.00000 0.62245 0.00246 0.62491 H 3 0.37509 0.00000 0.62245 0.00246 0.62491 H 4 0.37509 0.00000 0.62245 0.00246 0.62491 ======================================================================= * Total * 0.00000 1.99982 7.97854 0.02164 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9908% of 2) Valence 7.97854 ( 99.7317% of 8) Natural Minimal Basis 9.97836 ( 99.7836% of 10) Natural Rydberg Basis 0.02164 ( 0.2164% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.53)2p( 4.58)3p( 0.01)3d( 0.01) H 2 1S( 0.62) H 3 1S( 0.62) H 4 1S( 0.62) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.99429 0.00571 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99982 ( 99.991% of 2) Valence Lewis 7.99447 ( 99.931% of 8) ================== ============================ Total Lewis 9.99429 ( 99.943% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00571 ( 0.057% of 10) ================== ============================ Total non-Lewis 0.00571 ( 0.057% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99909) BD ( 1) N 1 - H 2 ( 68.84%) 0.8297* N 1 s( 24.87%)p 3.02( 75.04%)d 0.00( 0.09%) 0.0001 0.4987 0.0059 0.0000 0.0000 0.0000 0.8155 0.0276 -0.2908 0.0052 0.0000 0.0000 -0.0281 -0.0087 0.0013 ( 31.16%) 0.5583* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0000 -0.0289 0.0072 2. (1.99909) BD ( 1) N 1 - H 3 ( 68.84%) 0.8297* N 1 s( 24.87%)p 3.02( 75.04%)d 0.00( 0.09%) 0.0001 0.4987 0.0059 0.0000 -0.7062 -0.0239 -0.4077 -0.0138 -0.2908 0.0052 0.0076 0.0243 0.0140 0.0044 0.0013 ( 31.16%) 0.5583* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0250 0.0145 0.0072 3. (1.99909) BD ( 1) N 1 - H 4 ( 68.84%) 0.8297* N 1 s( 24.87%)p 3.02( 75.04%)d 0.00( 0.09%) 0.0001 0.4987 0.0059 0.0000 0.7062 0.0239 -0.4077 -0.0138 -0.2908 0.0052 -0.0076 -0.0243 0.0140 0.0044 0.0013 ( 31.16%) 0.5583* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0250 0.0145 0.0072 4. (1.99982) CR ( 1) N 1 s(100.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99721) LP ( 1) N 1 s( 25.36%)p 2.94( 74.54%)d 0.00( 0.10%) 0.0001 0.5034 -0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.8619 -0.0505 0.0000 0.0000 0.0000 0.0000 -0.0310 6. (0.00000) RY*( 1) N 1 s( 99.98%)p 0.00( 0.02%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) N 1 s(100.00%) 8. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 9. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 10. (0.00000) RY*( 5) N 1 s( 0.03%)p99.99( 99.97%)d 0.01( 0.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 15. (0.00000) RY*(10) N 1 s( 0.02%)p 4.20( 0.08%)d99.99( 99.90%) 16. (0.00112) RY*( 1) H 2 s( 72.72%)p 0.38( 27.28%) 0.0038 0.8527 0.0000 0.0018 -0.5223 17. (0.00045) RY*( 2) H 2 s( 26.65%)p 2.75( 73.35%) -0.0017 0.5162 0.0000 0.1499 0.8432 18. (0.00034) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 19. (0.00000) RY*( 4) H 2 s( 0.72%)p99.99( 99.28%) 20. (0.00112) RY*( 1) H 3 s( 72.72%)p 0.38( 27.28%) 0.0038 0.8527 -0.0016 -0.0009 -0.5223 21. (0.00045) RY*( 2) H 3 s( 26.65%)p 2.75( 73.35%) -0.0017 0.5162 -0.1298 -0.0749 0.8432 22. (0.00034) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 23. (0.00000) RY*( 4) H 3 s( 0.72%)p99.99( 99.28%) 24. (0.00112) RY*( 1) H 4 s( 72.72%)p 0.38( 27.28%) 0.0038 0.8527 0.0016 -0.0009 -0.5223 25. (0.00045) RY*( 2) H 4 s( 26.65%)p 2.75( 73.35%) -0.0017 0.5162 0.1298 -0.0749 0.8432 26. (0.00034) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 27. (0.00000) RY*( 4) H 4 s( 0.72%)p99.99( 99.28%) 28. (0.00000) BD*( 1) N 1 - H 2 ( 31.16%) 0.5583* N 1 s( 24.87%)p 3.02( 75.04%)d 0.00( 0.09%) ( 68.84%) -0.8297* H 2 s( 99.91%)p 0.00( 0.09%) 29. (0.00000) BD*( 1) N 1 - H 3 ( 31.16%) 0.5583* N 1 s( 24.87%)p 3.02( 75.04%)d 0.00( 0.09%) ( 68.84%) -0.8297* H 3 s( 99.91%)p 0.00( 0.09%) 30. (0.00000) BD*( 1) N 1 - H 4 ( 31.16%) 0.5583* N 1 s( 24.87%)p 3.02( 75.04%)d 0.00( 0.09%) ( 68.84%) -0.8297* H 4 s( 99.91%)p 0.00( 0.09%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 113.0 90.0 108.7 90.0 4.2 -- -- -- 2. BD ( 1) N 1 - H 3 113.0 210.0 108.7 210.0 4.2 -- -- -- 3. BD ( 1) N 1 - H 4 113.0 330.0 108.7 330.0 4.2 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 5. LP ( 1) N 1 / 16. RY*( 1) H 2 1.01 1.43 0.034 5. LP ( 1) N 1 / 17. RY*( 2) H 2 0.67 2.16 0.034 5. LP ( 1) N 1 / 20. RY*( 1) H 3 1.01 1.43 0.034 5. LP ( 1) N 1 / 21. RY*( 2) H 3 0.67 2.16 0.034 5. LP ( 1) N 1 / 24. RY*( 1) H 4 1.01 1.43 0.034 5. LP ( 1) N 1 / 25. RY*( 2) H 4 0.67 2.16 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99909 -0.60413 2. BD ( 1) N 1 - H 3 1.99909 -0.60413 3. BD ( 1) N 1 - H 4 1.99909 -0.60413 4. CR ( 1) N 1 1.99982 -14.16776 5. LP ( 1) N 1 1.99721 -0.31745 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20762 7. RY*( 2) N 1 0.00000 3.73017 8. RY*( 3) N 1 0.00000 0.77347 9. RY*( 4) N 1 0.00000 0.77347 10. RY*( 5) N 1 0.00000 0.73747 11. RY*( 6) N 1 0.00000 2.40936 12. RY*( 7) N 1 0.00000 2.29012 13. RY*( 8) N 1 0.00000 2.28989 14. RY*( 9) N 1 0.00000 2.40959 15. RY*( 10) N 1 0.00000 2.08126 16. RY*( 1) H 2 0.00112 1.11419 17. RY*( 2) H 2 0.00045 1.84742 18. RY*( 3) H 2 0.00034 2.31977 19. RY*( 4) H 2 0.00000 2.94690 20. RY*( 1) H 3 0.00112 1.11419 21. RY*( 2) H 3 0.00045 1.84742 22. RY*( 3) H 3 0.00034 2.31977 23. RY*( 4) H 3 0.00000 2.94690 24. RY*( 1) H 4 0.00112 1.11419 25. RY*( 2) H 4 0.00045 1.84742 26. RY*( 3) H 4 0.00034 2.31977 27. RY*( 4) H 4 0.00000 2.94690 28. BD*( 1) N 1 - H 2 0.00000 0.48601 29. BD*( 1) N 1 - H 3 0.00000 0.48601 30. BD*( 1) N 1 - H 4 0.00000 0.48601 ------------------------------- Total Lewis 9.99429 ( 99.9429%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00571 ( 0.0571%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0022 0.0010 0.0022 40.8897 40.8897 43.8905 Low frequencies --- 1089.0172 1694.0543 1694.0543 Diagonal vibrational polarizability: 0.1278261 0.1278266 3.3069284 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 A1 E E Frequencies -- 1089.0172 1694.0542 1694.0543 Red. masses -- 1.1800 1.0645 1.0645 Frc consts -- 0.8245 1.7999 1.7999 IR Inten -- 145.6295 13.5722 13.5723 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.12 -0.07 0.00 0.00 0.00 0.07 0.00 2 1 0.00 -0.21 -0.53 0.76 0.00 0.00 0.00 0.15 0.26 3 1 0.18 0.11 -0.53 0.08 -0.39 0.22 0.39 -0.53 -0.13 4 1 -0.18 0.11 -0.53 0.08 0.39 -0.22 -0.39 -0.53 -0.13 4 5 6 A1 E E Frequencies -- 3459.8436 3588.5431 3588.5431 Red. masses -- 1.0272 1.0884 1.0884 Frc consts -- 7.2446 8.2578 8.2578 IR Inten -- 1.0555 0.2656 0.2656 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.04 0.08 0.00 0.00 0.00 0.08 0.00 2 1 0.00 0.55 -0.18 0.02 0.00 0.00 0.00 -0.75 0.31 3 1 -0.48 -0.27 -0.18 -0.56 -0.34 -0.27 -0.34 -0.17 -0.15 4 1 0.48 -0.27 -0.18 -0.56 0.34 0.27 0.34 -0.17 -0.15 ------------------- - 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 -- 6.14483 6.14483 9.48801 X 0.63741 0.77052 0.00000 Y 0.77052 -0.63741 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.09539 14.09539 9.12876 Rotational constants (GHZ): 293.70067 293.70067 190.21274 Zero-point vibrational energy 90402.1 (Joules/Mol) 21.60663 (Kcal/Mol) Vibrational temperatures: 1566.85 2437.36 2437.36 4977.94 5163.11 (Kelvin) 5163.11 Zero-point correction= 0.034432 (Hartree/Particle) Thermal correction to Energy= 0.037295 Thermal correction to Enthalpy= 0.038239 Thermal correction to Gibbs Free Energy= 0.016393 Sum of electronic and zero-point Energies= -56.523336 Sum of electronic and thermal Energies= -56.520473 Sum of electronic and thermal Enthalpies= -56.519529 Sum of electronic and thermal Free Energies= -56.541376 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.403 6.326 45.980 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.463 Vibrational 21.626 0.364 0.075 Q Log10(Q) Ln(Q) Total Bot 0.288229D-07 -7.540263 -17.362097 Total V=0 0.198374D+09 8.297486 19.105667 Vib (Bot) 0.146140D-15 -15.835231 -36.461967 Vib (V=0) 0.100581D+01 0.002518 0.005797 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.714205D+02 1.853823 4.268585 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000053558 2 1 0.000000000 -0.000132342 0.000017853 3 1 0.000114612 0.000066171 0.000017853 4 1 -0.000114612 0.000066171 0.000017853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132342 RMS 0.000068537 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 0.63141 Y1 0.00000 0.63141 Z1 0.00000 0.00000 0.22773 X2 -0.06044 0.00000 0.00000 0.05987 Y2 0.00000 -0.36050 0.11874 0.00000 0.39638 Z2 0.00000 0.17833 -0.07591 0.00000 -0.14140 X3 -0.28549 -0.12993 -0.10283 0.00029 0.00279 Y3 -0.12993 -0.13546 -0.05937 -0.03436 -0.01794 Z3 -0.15444 -0.08916 -0.07591 0.01478 0.01133 X4 -0.28549 0.12993 0.10283 0.00029 -0.00279 Y4 0.12993 -0.13546 -0.05937 0.03436 -0.01794 Z4 0.15444 -0.08916 -0.07591 -0.01478 0.01133 Z2 X3 Y3 Z3 X4 Z2 0.07572 X3 -0.00242 0.31225 Y3 -0.01846 0.14571 0.14400 Z3 0.00009 0.12246 0.07070 0.07572 X4 0.00242 -0.02705 0.01857 0.01720 0.31225 Y4 -0.01846 -0.01857 0.00940 0.00713 -0.14571 Z4 0.00009 -0.01720 0.00713 0.00009 -0.12246 Y4 Z4 Y4 0.14400 Z4 0.07070 0.07572 ITU= 0 Eigenvalues --- 0.09778 0.13744 0.13744 0.55366 0.86339 Eigenvalues --- 0.86339 Angle between quadratic step and forces= 44.65 degrees. ClnCor: largest displacement from symmetrization is 3.21D-11 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 3. TrRot= 0.000000 0.000000 0.000108 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.22517 -0.00005 0.00000 0.00026 0.00037 0.22554 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.77147 -0.00013 0.00000 -0.00047 -0.00047 1.77101 Z2 -0.52540 0.00002 0.00000 -0.00023 -0.00012 -0.52552 X3 -1.53414 0.00011 0.00000 0.00040 0.00040 -1.53374 Y3 -0.88574 0.00007 0.00000 0.00023 0.00023 -0.88550 Z3 -0.52540 0.00002 0.00000 -0.00023 -0.00012 -0.52552 X4 1.53414 -0.00011 0.00000 -0.00040 -0.00040 1.53374 Y4 -0.88574 0.00007 0.00000 0.00023 0.00023 -0.88550 Z4 -0.52540 0.00002 0.00000 -0.00023 -0.00012 -0.52552 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.000467 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-7.939154D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-113|Freq|RB3LYP|6-31G(d,p)|H3N1|AF1816|15-M ay-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity in tegral=grid=ultrafine||NH3 Frequncy Optimization 3||0,1|N,0.,0.,0.1191 552|H,0.0000000024,0.93742298,-0.27802854|H,-0.811832116,-0.4687114879 ,-0.27802854|H,0.8118321136,-0.4687114921,-0.27802854||Version=EM64W-G 09RevD.01|State=1-A1|HF=-56.5577687|RMSD=9.344e-009|RMSF=6.854e-005|Ze roPoint=0.0344324|Thermal=0.0372953|Dipole=0.,0.,-0.7260523|DipoleDeri v=-0.3088117,0.,0.,0.,-0.308813,0.0000009,0.,0.0000014,-0.5559869,0.16 12844,0.,0.,0.,0.0445911,0.0937256,0.,0.1860091,0.1853289,0.073764,-0. 05053,-0.0811691,-0.0505299,0.132111,-0.046863,-0.161089,-0.0930049,0. 185329,0.073764,0.05053,0.0811691,0.0505299,0.132111,-0.046863,0.16108 9,-0.0930049,0.185329|Polar=9.8291768,0.,9.8291719,0.,0.0000052,6.0649 293|PG=C03V [C3(N1),3SGV(H1)]|NImag=0||0.63141468,0.,0.63141479,0.,-0. 00000006,0.22772530,-0.06044120,0.,0.,0.05986807,0.,-0.36050209,0.1187 4202,0.,0.39637917,0.,0.17832963,-0.07590846,0.,-0.14140116,0.07572327 ,-0.28548681,-0.12993010,-0.10283361,0.00028657,0.00279015,-0.00242191 ,0.31225139,-0.12993015,-0.13545639,-0.05937099,-0.03435697,-0.0179385 4,-0.01846424,0.14571358,0.14399584,-0.15443796,-0.08916480,-0.0759084 4,0.01477954,0.01132956,0.00009259,0.12245700,0.07070058,0.07572327,-0 .28548680,0.12993010,0.10283361,0.00028657,-0.00279015,0.00242191,-0.0 2705110,0.01857356,0.01720145,0.31225139,0.12993015,-0.13545639,-0.059 37100,0.03435697,-0.01793854,-0.01846424,-0.01857356,0.00939913,0.0071 3468,-0.14571358,0.14399584,0.15443796,-0.08916480,-0.07590844,-0.0147 7954,0.01132956,0.00009259,-0.01720145,0.00713468,0.00009259,-0.122457 00,0.07070058,0.07572327||0.,0.,0.00005356,0.,0.00013234,-0.00001785,- 0.00011461,-0.00006617,-0.00001785,0.00011461,-0.00006617,-0.00001785| ||@ I DON'T EXACTLY UNDERSTAND WHAT YOU ARE SAYING, BUT YOU ARE ABSOLUTELY RIGHT. M.S.GORDON, IN A NDSU FACULTY MEETING Job cpu time: 0 days 0 hours 1 minutes 1.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 15 16:08:26 2018.