Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8056. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ccl216\Desktop\NH33\CHINGLAM_NH3_6313_freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 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=-5,140=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 Freq -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.11925 H 0. 0.93717 -0.27825 H -0.81162 -0.46859 -0.27825 H 0.81162 -0.46859 -0.27825 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 0.119251 2 1 0 0.000000 0.937174 -0.278252 3 1 0 -0.811616 -0.468587 -0.278252 4 1 0 0.811616 -0.468587 -0.278252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017990 0.000000 3 H 1.017990 1.623233 0.000000 4 H 1.017990 1.623233 1.623232 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 0.119251 2 1 0 0.000000 0.937174 -0.278252 3 1 0 -0.811616 -0.468587 -0.278252 4 1 0 0.811616 -0.468587 -0.278252 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7134172 293.7134172 190.3138238 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 11.8943419716 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=991373. 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) = -56.5577686236 A.U. after 10 cycles NFock= 10 Conv=0.76D-09 -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=969307. 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= 3.59D-01 3.00D-01. 9 vectors produced by pass 2 Test12= 1.39D-15 1.11D-08 XBig12= 3.20D-03 1.99D-02. 9 vectors produced by pass 3 Test12= 1.39D-15 1.11D-08 XBig12= 2.38D-06 7.56D-04. 9 vectors produced by pass 4 Test12= 1.39D-15 1.11D-08 XBig12= 1.20D-09 1.25D-05. 4 vectors produced by pass 5 Test12= 1.39D-15 1.11D-08 XBig12= 3.55D-13 2.11D-07. InvSVY: IOpt=1 It= 1 EMax= 4.02D-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 -- -14.30569 -0.84466 -0.45029 -0.45029 -0.25319 Alpha virt. eigenvalues -- 0.07985 0.16922 0.16922 0.67851 0.67851 Alpha virt. eigenvalues -- 0.71437 0.87554 0.87554 0.88554 1.13375 Alpha virt. eigenvalues -- 1.41877 1.41877 1.83044 2.09379 2.24224 Alpha virt. eigenvalues -- 2.24224 2.34632 2.34632 2.79263 2.95062 Alpha virt. eigenvalues -- 2.95062 3.19846 3.42896 3.42896 3.90458 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.30569 -0.84466 -0.45029 -0.45029 -0.25319 1 1 N 1S 0.99274 -0.20026 0.00000 0.00000 -0.07654 2 2S 0.03460 0.41531 0.00000 0.00000 0.16192 3 2PX 0.00000 0.00000 0.47878 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.47878 0.00000 5 2PZ -0.00146 -0.10803 0.00000 0.00000 0.55312 6 3S 0.00385 0.41233 0.00000 0.00000 0.35255 7 3PX 0.00000 0.00000 0.23043 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.23043 0.00000 9 3PZ 0.00028 -0.04824 0.00000 0.00000 0.45259 10 4XX -0.00795 -0.00785 0.00000 -0.01178 0.00275 11 4YY -0.00795 -0.00785 0.00000 0.01178 0.00275 12 4ZZ -0.00810 -0.01070 0.00000 0.00000 -0.03761 13 4XY 0.00000 0.00000 -0.01360 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02982 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02982 0.00000 16 2 H 1S 0.00011 0.14703 0.00000 0.28241 -0.06581 17 2S -0.00042 0.02021 0.00000 0.20979 -0.06994 18 3PX 0.00000 0.00000 0.01311 0.00000 0.00000 19 3PY 0.00024 -0.01834 0.00000 -0.00708 0.00422 20 3PZ -0.00007 0.00522 0.00000 0.00687 0.01563 21 3 H 1S 0.00011 0.14703 -0.24458 -0.14121 -0.06581 22 2S -0.00042 0.02021 -0.18168 -0.10489 -0.06994 23 3PX -0.00021 0.01588 -0.00203 -0.00874 -0.00365 24 3PY -0.00012 0.00917 -0.00874 0.00806 -0.00211 25 3PZ -0.00007 0.00522 -0.00595 -0.00344 0.01563 26 4 H 1S 0.00011 0.14703 0.24458 -0.14121 -0.06581 27 2S -0.00042 0.02021 0.18168 -0.10489 -0.06994 28 3PX 0.00021 -0.01588 -0.00203 0.00874 0.00365 29 3PY -0.00012 0.00917 0.00874 0.00806 -0.00211 30 3PZ -0.00007 0.00522 0.00595 -0.00344 0.01563 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.07985 0.16922 0.16922 0.67851 0.67851 1 1 N 1S -0.12778 0.00000 0.00000 0.00000 0.00000 2 2S 0.16739 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.41598 -0.34635 0.00000 4 2PY 0.00000 -0.41598 0.00000 0.00000 -0.34635 5 2PZ -0.19609 0.00000 0.00000 0.00000 0.00000 6 3S 1.81050 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.00227 1.08763 0.00000 8 3PY 0.00000 -1.00227 0.00000 0.00000 1.08763 9 3PZ -0.47382 0.00000 0.00000 0.00000 0.00000 10 4XX -0.04056 -0.00623 0.00000 0.00000 0.11800 11 4YY -0.04056 0.00623 0.00000 0.00000 -0.11800 12 4ZZ -0.03140 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00719 0.13626 0.00000 14 4XZ 0.00000 0.00000 -0.01449 0.08632 0.00000 15 4YZ 0.00000 0.01449 0.00000 0.00000 0.08632 16 2 H 1S -0.05315 0.10314 0.00000 0.00000 -0.77134 17 2S -0.91768 1.63186 0.00000 0.00000 0.15066 18 3PX 0.00000 0.00000 0.00805 0.05411 0.00000 19 3PY -0.00815 0.00014 0.00000 0.00000 0.00832 20 3PZ 0.00265 -0.00539 0.00000 0.00000 0.01596 21 3 H 1S -0.05315 -0.05157 0.08932 0.66800 0.38567 22 2S -0.91768 -0.81593 1.41323 -0.13047 -0.07533 23 3PX 0.00706 0.00355 0.00191 0.01977 -0.01983 24 3PY 0.00407 -0.00601 -0.00355 -0.01983 0.04266 25 3PZ 0.00265 0.00269 -0.00466 -0.01383 -0.00798 26 4 H 1S -0.05315 -0.05157 -0.08932 -0.66800 0.38567 27 2S -0.91768 -0.81593 -1.41323 0.13047 -0.07533 28 3PX -0.00706 -0.00355 0.00191 0.01977 0.01983 29 3PY 0.00407 -0.00601 0.00355 0.01983 0.04266 30 3PZ 0.00265 0.00269 0.00466 0.01383 -0.00798 11 12 13 14 15 (A1)--V (E)--V (E)--V (A1)--V (A1)--V Eigenvalues -- 0.71437 0.87554 0.87554 0.88554 1.13375 1 1 N 1S 0.01152 0.00000 0.00000 0.06786 -0.07922 2 2S -0.12801 0.00000 0.00000 -0.67803 -1.49868 3 2PX 0.00000 0.00000 -0.88747 0.00000 0.00000 4 2PY 0.00000 0.88747 0.00000 0.00000 0.00000 5 2PZ -0.96690 0.00000 0.00000 0.07974 0.15968 6 3S -0.16743 0.00000 0.00000 1.06831 3.94901 7 3PX 0.00000 0.00000 1.54924 0.00000 0.00000 8 3PY 0.00000 -1.54924 0.00000 0.00000 0.00000 9 3PZ 1.13535 0.00000 0.00000 0.05465 -0.74742 10 4XX -0.08156 0.14603 0.00000 0.05891 -0.37785 11 4YY -0.08156 -0.14603 0.00000 0.05891 -0.37785 12 4ZZ -0.04338 0.00000 0.00000 -0.21489 -0.04246 13 4XY 0.00000 0.00000 -0.16862 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.12870 0.00000 0.00000 15 4YZ 0.00000 0.12870 0.00000 0.00000 0.00000 16 2 H 1S 0.00343 -0.46188 0.00000 0.64625 -0.30298 17 2S 0.20539 1.58482 0.00000 -0.58634 -0.77964 18 3PX 0.00000 0.00000 -0.03635 0.00000 0.00000 19 3PY -0.05281 -0.14791 0.00000 0.11195 -0.01881 20 3PZ 0.00870 0.07698 0.00000 0.01076 -0.08703 21 3 H 1S 0.00343 0.23094 -0.40000 0.64625 -0.30298 22 2S 0.20539 -0.79241 1.37249 -0.58634 -0.77964 23 3PX 0.04573 -0.07979 0.10184 -0.09695 0.01629 24 3PY 0.02640 -0.00971 0.07979 -0.05598 0.00941 25 3PZ 0.00870 -0.03849 0.06667 0.01076 -0.08703 26 4 H 1S 0.00343 0.23094 0.40000 0.64625 -0.30298 27 2S 0.20539 -0.79241 -1.37249 -0.58634 -0.77964 28 3PX -0.04573 0.07979 0.10184 0.09695 -0.01629 29 3PY 0.02640 -0.00971 -0.07979 -0.05598 0.00941 30 3PZ 0.00870 -0.03849 -0.06667 0.01076 -0.08703 16 17 18 19 20 (E)--V (E)--V (A1)--V (A2)--V (E)--V Eigenvalues -- 1.41877 1.41877 1.83044 2.09379 2.24224 1 1 N 1S 0.00000 0.00000 -0.06529 0.00000 0.00000 2 2S 0.00000 0.00000 -0.65063 0.00000 0.00000 3 2PX 0.00000 0.01933 0.00000 0.00000 -0.15886 4 2PY 0.01933 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.01949 0.00000 0.00000 6 3S 0.00000 0.00000 1.92991 0.00000 0.00000 7 3PX 0.00000 0.15545 0.00000 0.00000 0.69172 8 3PY 0.15545 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.68233 0.00000 0.00000 10 4XX -0.35776 0.00000 0.25681 0.00000 0.00000 11 4YY 0.35776 0.00000 0.25681 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.87788 0.00000 0.00000 13 4XY 0.00000 -0.41310 0.00000 0.00000 -0.44906 14 4XZ 0.00000 0.51783 0.00000 0.00000 -0.22627 15 4YZ 0.51783 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.07433 0.00000 -0.47186 0.00000 0.00000 17 2S -0.02768 0.00000 -0.28019 0.00000 0.00000 18 3PX 0.00000 -0.27506 0.00000 0.58770 -0.34563 19 3PY 0.10269 0.00000 0.00655 0.00000 0.00000 20 3PZ 0.26979 0.00000 0.22796 0.00000 0.00000 21 3 H 1S 0.03716 0.06437 -0.47186 0.00000 0.45303 22 2S 0.01384 0.02397 -0.28019 0.00000 0.00449 23 3PX 0.16357 0.00825 -0.00567 -0.29385 -0.44024 24 3PY -0.18062 0.16357 -0.00327 0.50897 -0.05462 25 3PZ -0.13489 -0.23364 0.22796 0.00000 0.30720 26 4 H 1S 0.03716 -0.06437 -0.47186 0.00000 -0.45303 27 2S 0.01384 -0.02397 -0.28019 0.00000 -0.00449 28 3PX -0.16357 0.00825 0.00567 -0.29385 -0.44024 29 3PY -0.18062 -0.16357 -0.00327 -0.50897 0.05462 30 3PZ -0.13489 0.23364 0.22796 0.00000 -0.30720 21 22 23 24 25 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 2.24224 2.34632 2.34632 2.79263 2.95062 1 1 N 1S 0.00000 0.00000 0.00000 0.00258 0.00000 2 2S 0.00000 0.00000 0.00000 -0.15539 0.00000 3 2PX 0.00000 0.17570 0.00000 0.00000 0.03648 4 2PY -0.15886 0.00000 0.17570 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.09991 0.00000 6 3S 0.00000 0.00000 0.00000 0.40960 0.00000 7 3PX 0.00000 0.06157 0.00000 0.00000 -0.37301 8 3PY 0.69172 0.00000 0.06157 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.50878 0.00000 10 4XX -0.38890 0.00000 0.34860 -0.29379 0.00000 11 4YY 0.38890 0.00000 -0.34860 -0.29379 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.76679 0.00000 13 4XY 0.00000 0.40253 0.00000 0.00000 -0.75887 14 4XZ 0.00000 0.58961 0.00000 0.00000 0.56641 15 4YZ -0.22627 0.00000 0.58961 0.00000 0.00000 16 2 H 1S -0.52311 0.00000 0.34199 -0.07345 0.00000 17 2S -0.00518 0.00000 -0.27318 -0.12525 0.00000 18 3PX 0.00000 -0.30572 0.00000 0.00000 0.79282 19 3PY -0.47177 0.00000 0.03873 0.30777 0.00000 20 3PZ -0.35473 0.00000 -0.58812 0.56269 0.00000 21 3 H 1S 0.26156 -0.29617 -0.17100 -0.07345 -0.00721 22 2S 0.00259 0.23658 0.13659 -0.12525 -0.13450 23 3PX -0.05462 -0.04739 0.14915 -0.26654 0.12268 24 3PY -0.37717 0.14915 -0.21961 -0.15389 -0.38691 25 3PZ 0.17736 0.50933 0.29406 0.56269 0.33508 26 4 H 1S 0.26156 0.29617 -0.17100 -0.07345 0.00721 27 2S 0.00259 -0.23658 0.13659 -0.12525 0.13450 28 3PX 0.05462 -0.04739 -0.14915 0.26654 0.12268 29 3PY -0.37717 -0.14915 -0.21961 -0.15389 0.38691 30 3PZ 0.17736 -0.50933 0.29406 0.56269 -0.33508 26 27 28 29 30 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.95062 3.19846 3.42896 3.42896 3.90458 1 1 N 1S 0.00000 -0.20400 0.00000 0.00000 -0.43095 2 2S 0.00000 0.72551 0.00000 0.00000 0.89702 3 2PX 0.00000 0.00000 0.84041 0.00000 0.00000 4 2PY -0.03648 0.00000 0.00000 0.84041 0.00000 5 2PZ 0.00000 -0.41194 0.00000 0.00000 0.39012 6 3S 0.00000 2.02295 0.00000 0.00000 2.56987 7 3PX 0.00000 0.00000 0.98055 0.00000 0.00000 8 3PY 0.37301 0.00000 0.00000 0.98055 0.00000 9 3PZ 0.00000 -0.40243 0.00000 0.00000 -0.18351 10 4XX 0.65720 -0.11245 0.00000 -0.82251 -1.76457 11 4YY -0.65720 -0.11245 0.00000 0.82251 -1.76457 12 4ZZ 0.00000 -0.69929 0.00000 0.00000 -1.34719 13 4XY 0.00000 0.00000 -0.94975 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.88995 0.00000 0.00000 15 4YZ -0.56641 0.00000 0.00000 -0.88995 0.00000 16 2 H 1S -0.00832 -0.41677 0.00000 -1.04137 0.42430 17 2S -0.15531 -0.45540 0.00000 -0.64733 -0.38182 18 3PX 0.00000 0.00000 -0.08444 0.00000 0.00000 19 3PY 0.10070 0.66575 0.00000 1.10895 -0.43622 20 3PZ 0.38692 -0.28784 0.00000 -0.46430 0.25282 21 3 H 1S 0.00416 -0.41677 0.90186 0.52069 0.42430 22 2S 0.07765 -0.45540 0.56061 0.32367 -0.38182 23 3PX 0.38691 -0.57656 0.81060 0.51675 0.37778 24 3PY -0.56944 -0.33288 0.51675 0.21391 0.21811 25 3PZ -0.19346 -0.28784 0.40209 0.23215 0.25282 26 4 H 1S 0.00416 -0.41677 -0.90186 0.52069 0.42430 27 2S 0.07765 -0.45540 -0.56061 0.32367 -0.38182 28 3PX -0.38691 0.57656 0.81060 -0.51675 -0.37778 29 3PY -0.56944 -0.33288 -0.51675 0.21391 0.21811 30 3PZ -0.19346 -0.28784 -0.40209 0.23215 0.25282 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.12243 0.39979 3 2PX 0.00000 0.00000 0.45846 4 2PY 0.00000 0.00000 0.00000 0.45846 5 2PZ -0.04430 0.08929 0.00000 0.00000 0.63523 6 3S -0.21146 0.45692 0.00000 0.00000 0.30091 7 3PX 0.00000 0.00000 0.22065 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22065 0.00000 9 3PZ -0.04941 0.10652 0.00000 0.00000 0.51110 10 4XX -0.01305 -0.00618 0.00000 -0.01128 0.00476 11 4YY -0.01305 -0.00618 0.00000 0.01128 0.00476 12 4ZZ -0.00603 -0.02163 0.00000 0.00000 -0.03927 13 4XY 0.00000 0.00000 -0.01303 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02856 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02856 0.00000 16 2 H 1S -0.04860 0.10082 0.00000 0.27043 -0.10457 17 2S 0.00179 -0.00590 0.00000 0.20088 -0.08174 18 3PX 0.00000 0.00000 0.01255 0.00000 0.00000 19 3PY 0.00717 -0.01385 0.00000 -0.00678 0.00863 20 3PZ -0.00462 0.00939 0.00000 0.00658 0.01617 21 3 H 1S -0.04860 0.10082 -0.23420 -0.13521 -0.10457 22 2S 0.00179 -0.00590 -0.17397 -0.10044 -0.08174 23 3PX -0.00621 0.01199 -0.00195 -0.00837 -0.00747 24 3PY -0.00359 0.00692 -0.00837 0.00772 -0.00431 25 3PZ -0.00462 0.00939 -0.00570 -0.00329 0.01617 26 4 H 1S -0.04860 0.10082 0.23420 -0.13521 -0.10457 27 2S 0.00179 -0.00590 0.17397 -0.10044 -0.08174 28 3PX 0.00621 -0.01199 -0.00195 0.00837 0.00747 29 3PY -0.00359 0.00692 0.00837 0.00772 -0.00431 30 3PZ -0.00462 0.00939 0.00570 -0.00329 0.01617 6 7 8 9 10 6 3S 0.58865 7 3PX 0.00000 0.10620 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.27935 0.00000 0.00000 0.41433 10 4XX -0.00460 0.00000 -0.00543 0.00324 0.00054 11 4YY -0.00460 0.00000 0.00543 0.00324 -0.00001 12 4ZZ -0.03541 0.00000 0.00000 -0.03302 0.00009 13 4XY 0.00000 -0.00627 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01375 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01375 0.00000 0.00070 16 2 H 1S 0.07485 0.00000 0.13016 -0.07375 -0.00933 17 2S -0.03266 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 -0.00326 0.00559 0.00047 20 3PZ 0.01533 0.00000 0.00317 0.01365 -0.00016 21 3 H 1S 0.07485 -0.11272 -0.06508 -0.07375 0.00065 22 2S -0.03266 -0.08373 -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 0.01533 -0.00274 -0.00158 0.01365 0.00009 26 4 H 1S 0.07485 0.11272 -0.06508 -0.07375 0.00065 27 2S -0.03266 0.08373 -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 0.01533 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 0.00398 0.00180 0.00000 0.00000 -0.01685 17 2S 0.00425 0.00484 0.00000 0.00000 -0.01251 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 0.00180 0.00665 0.01459 0.00842 22 2S -0.00317 0.00484 0.00494 0.01084 0.00626 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 0.00036 0.00021 26 4 H 1S -0.00600 0.00180 -0.00665 -0.01459 0.00842 27 2S -0.00317 0.00484 -0.00494 -0.01084 0.00626 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 -0.00036 0.00021 16 17 18 19 20 16 2 H 1S 0.21141 17 2S 0.13364 0.09862 18 3PX 0.00000 0.00000 0.00034 19 3PY -0.00995 -0.00430 0.00000 0.00081 20 3PZ 0.00336 0.00091 0.00000 -0.00016 0.00064 21 3 H 1S -0.02786 -0.04410 -0.00641 -0.00395 -0.00246 22 2S -0.04410 -0.03341 -0.00476 0.00015 -0.00342 23 3PX 0.00021 -0.00251 -0.00005 -0.00049 -0.00007 24 3PY 0.00753 0.00405 -0.00023 -0.00047 0.00014 25 3PZ -0.00246 -0.00342 -0.00016 -0.00001 0.00050 26 4 H 1S -0.02786 -0.04410 0.00641 -0.00395 -0.00246 27 2S -0.04410 -0.03341 0.00476 0.00015 -0.00342 28 3PX -0.00021 0.00251 -0.00005 0.00049 0.00007 29 3PY 0.00753 0.00405 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 0.21141 22 2S 0.13364 0.09862 23 3PX 0.00861 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 -0.02786 -0.04410 0.00662 -0.00358 -0.00246 27 2S -0.04410 -0.03341 0.00225 -0.00420 -0.00342 28 3PX -0.00662 -0.00225 -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 0.21141 27 2S 0.13364 0.09862 28 3PX -0.00861 -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 2.06299 2 2S -0.02721 0.39979 3 2PX 0.00000 0.00000 0.45846 4 2PY 0.00000 0.00000 0.00000 0.45846 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63523 6 3S -0.03634 0.35435 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11459 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11459 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.26541 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 -0.01376 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 0.08074 0.01324 17 2S 0.00014 -0.00249 0.00000 0.03604 0.00622 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 0.00107 21 3 H 1S -0.00165 0.02603 0.06056 0.02019 0.01324 22 2S 0.00014 -0.00249 0.02703 0.00901 0.00622 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 0.00107 26 4 H 1S -0.00165 0.02603 0.06056 0.02019 0.01324 27 2S 0.00014 -0.00249 0.02703 0.00901 0.00622 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 0.00107 6 7 8 9 10 6 3S 0.58865 7 3PX 0.00000 0.10620 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.00000 0.00000 0.00000 0.41433 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 -0.02373 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 0.03035 0.00000 0.06631 0.01594 -0.00134 17 2S -0.02295 0.00000 0.04786 0.01370 -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 0.00128 0.00000 0.00036 0.00263 -0.00001 21 3 H 1S 0.03035 0.04973 0.01658 0.01594 0.00025 22 2S -0.02295 0.03590 0.01197 0.01370 0.00076 23 3PX 0.00179 -0.00004 0.00047 0.00048 -0.00001 24 3PY 0.00060 0.00047 0.00065 0.00016 -0.00009 25 3PZ 0.00128 0.00027 0.00009 0.00263 0.00002 26 4 H 1S 0.03035 0.04973 0.01658 0.01594 0.00025 27 2S -0.02295 0.03590 0.01197 0.01370 0.00076 28 3PX 0.00179 -0.00004 0.00047 0.00048 -0.00001 29 3PY 0.00060 0.00047 0.00065 0.00016 -0.00009 30 3PZ 0.00128 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 0.00181 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 0.00290 0.00097 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 0.00290 0.00097 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 0.21141 17 2S 0.08797 0.09862 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 0.21141 22 2S 0.08797 0.09862 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 0.21141 27 2S 0.08797 0.09862 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 0.79171 3 2PX 0.75594 4 2PY 0.75594 5 2PZ 0.96718 6 3S 0.90997 7 3PX 0.39490 8 3PY 0.39490 9 3PZ 0.77846 10 4XX -0.00880 11 4YY -0.00880 12 4ZZ -0.02764 13 4XY 0.00389 14 4XZ 0.00869 15 4YZ 0.00869 16 2 H 1S 0.51678 17 2S 0.21971 18 3PX 0.00448 19 3PY 0.01165 20 3PZ 0.00837 21 3 H 1S 0.51678 22 2S 0.21971 23 3PX 0.00986 24 3PY 0.00627 25 3PZ 0.00837 26 4 H 1S 0.51678 27 2S 0.21971 28 3PX 0.00986 29 3PY 0.00627 30 3PZ 0.00837 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703132 0.337961 0.337961 0.337961 2 H 0.337961 0.487772 -0.032369 -0.032369 3 H 0.337961 -0.032369 0.487772 -0.032369 4 H 0.337961 -0.032369 -0.032369 0.487772 Mulliken charges: 1 1 N -0.717015 2 H 0.239005 3 H 0.239005 4 H 0.239005 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.390976 2 H 0.130325 3 H 0.130325 4 H 0.130325 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.000001 Electronic spatial extent (au): = 26.2377 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8466 Tot= 1.8466 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1593 YY= -6.1593 ZZ= -8.7224 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8544 YY= 0.8544 ZZ= -1.7087 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7688 ZZZ= -1.6141 XYY= 0.0000 XXY= -0.7688 XXZ= -0.8495 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8495 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7165 YYYY= -9.7165 ZZZZ= -9.7135 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3116 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2388 XXZZ= -3.2736 YYZZ= -3.2736 XXYZ= 0.3116 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189434197160D+01 E-N=-1.556681757352D+02 KE= 5.604579665293D+01 Symmetry A' KE= 5.342559159934D+01 Symmetry A" KE= 2.620205053585D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.305688 21.960791 2 (A1)--O -0.844661 1.812548 3 (E)--O -0.450290 1.310103 4 (E)--O -0.450290 1.310103 5 (A1)--O -0.253186 1.629355 6 (A1)--V 0.079847 1.024138 7 (E)--V 0.169220 1.055103 8 (E)--V 0.169220 1.055103 9 (E)--V 0.678507 1.653209 10 (E)--V 0.678507 1.653209 11 (A1)--V 0.714366 2.707919 12 (E)--V 0.875543 2.900590 13 (E)--V 0.875543 2.900590 14 (A1)--V 0.885540 2.592142 15 (A1)--V 1.133747 2.048005 16 (E)--V 1.418773 2.413191 17 (E)--V 1.418773 2.413191 18 (A1)--V 1.830442 2.869754 19 (A2)--V 2.093786 2.922639 20 (E)--V 2.242236 3.248062 21 (E)--V 2.242236 3.248062 22 (E)--V 2.346325 3.392819 23 (E)--V 2.346325 3.392819 24 (A1)--V 2.792626 3.726833 25 (E)--V 2.950625 3.924468 26 (E)--V 2.950625 3.924468 27 (A1)--V 3.198463 5.751561 28 (E)--V 3.428956 5.351802 29 (E)--V 3.428956 5.351802 30 (A1)--V 3.904576 8.821362 Total kinetic energy from orbitals= 5.604579665293D+01 Exact polarizability: 9.827 0.000 9.827 0.000 0.000 6.068 Approx polarizability: 11.923 0.000 11.923 0.000 0.000 7.118 ******************************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 Freq 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 -14.16809 2 N 1 S Val( 2S) 1.53307 -0.57738 3 N 1 S Ryd( 3S) 0.00043 1.20839 4 N 1 S Ryd( 4S) 0.00000 3.73002 5 N 1 px Val( 2p) 1.37251 -0.16299 6 N 1 px Ryd( 3p) 0.00158 0.77568 7 N 1 py Val( 2p) 1.37251 -0.16299 8 N 1 py Ryd( 3p) 0.00158 0.77568 9 N 1 pz Val( 2p) 1.83293 -0.21388 10 N 1 pz Ryd( 3p) 0.00520 0.73498 11 N 1 dxy Ryd( 3d) 0.00016 2.41110 12 N 1 dxz Ryd( 3d) 0.00163 2.29438 13 N 1 dyz Ryd( 3d) 0.00163 2.29438 14 N 1 dx2y2 Ryd( 3d) 0.00016 2.41110 15 N 1 dz2 Ryd( 3d) 0.00194 2.07963 16 H 2 S Val( 1S) 0.62250 0.13593 17 H 2 S Ryd( 2S) 0.00093 0.57865 18 H 2 px Ryd( 2p) 0.00034 2.31977 19 H 2 py Ryd( 2p) 0.00053 2.93327 20 H 2 pz Ryd( 2p) 0.00066 2.40559 21 H 3 S Val( 1S) 0.62250 0.13593 22 H 3 S Ryd( 2S) 0.00093 0.57865 23 H 3 px Ryd( 2p) 0.00048 2.77990 24 H 3 py Ryd( 2p) 0.00039 2.47314 25 H 3 pz Ryd( 2p) 0.00066 2.40559 26 H 4 S Val( 1S) 0.62250 0.13593 27 H 4 S Ryd( 2S) 0.00093 0.57865 28 H 4 px Ryd( 2p) 0.00048 2.77990 29 H 4 py Ryd( 2p) 0.00039 2.47314 30 H 4 pz Ryd( 2p) 0.00066 2.40559 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12513 1.99982 6.11103 0.01429 8.12513 H 2 0.37504 0.00000 0.62250 0.00246 0.62496 H 3 0.37504 0.00000 0.62250 0.00246 0.62496 H 4 0.37504 0.00000 0.62250 0.00246 0.62496 ======================================================================= * Total * 0.00000 1.99982 7.97852 0.02166 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9908% of 2) Valence 7.97852 ( 99.7315% of 8) Natural Minimal Basis 9.97834 ( 99.7834% of 10) Natural Rydberg Basis 0.02166 ( 0.2166% 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 9.99428 0.00572 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 9.99428 ( 99.943% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00572 ( 0.057% of 10) ================== ============================ Total non-Lewis 0.00572 ( 0.057% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99909) BD ( 1) N 1 - H 2 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.0000 0.0000 0.8155 0.0277 -0.2910 0.0052 0.0000 0.0000 -0.0281 -0.0087 0.0014 ( 31.17%) 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 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 -0.7062 -0.0239 -0.4077 -0.0138 -0.2910 0.0052 0.0076 0.0243 0.0140 0.0044 0.0014 ( 31.17%) 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 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.7062 0.0239 -0.4077 -0.0138 -0.2910 0.0052 -0.0076 -0.0243 0.0140 0.0044 0.0014 ( 31.17%) 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( 25.39%)p 2.94( 74.52%)d 0.00( 0.10%) 0.0001 0.5037 -0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.8618 -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 4.22( 0.08%)d99.99( 99.90%) 16. (0.00112) RY*( 1) H 2 s( 72.78%)p 0.37( 27.22%) 0.0038 0.8531 0.0000 0.0017 -0.5217 17. (0.00045) RY*( 2) H 2 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5156 0.0000 0.1501 0.8436 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( 72.78%)p 0.37( 27.22%) 0.0038 0.8531 -0.0015 -0.0009 -0.5217 21. (0.00045) RY*( 2) H 3 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5156 -0.1300 -0.0750 0.8436 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( 72.78%)p 0.37( 27.22%) 0.0038 0.8531 0.0015 -0.0009 -0.5217 25. (0.00045) RY*( 2) H 4 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5156 0.1300 -0.0750 0.8436 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 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 2 s( 99.91%)p 0.00( 0.09%) 29. (0.00000) BD*( 1) N 1 - H 3 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 3 s( 99.91%)p 0.00( 0.09%) 30. (0.00000) BD*( 1) N 1 - H 4 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -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 4.3 -- -- -- 2. BD ( 1) N 1 - H 3 113.0 210.0 108.7 210.0 4.3 -- -- -- 3. BD ( 1) N 1 - H 4 113.0 330.0 108.7 330.0 4.3 -- -- -- 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 2.17 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 2.17 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 2.17 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 -0.60416 2. BD ( 1) N 1 - H 3 1.99909 -0.60416 3. BD ( 1) N 1 - H 4 1.99909 -0.60416 4. CR ( 1) N 1 1.99982 -14.16769 5. LP ( 1) N 1 1.99721 -0.31760 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20803 7. RY*( 2) N 1 0.00000 3.73002 8. RY*( 3) N 1 0.00000 0.77341 9. RY*( 4) N 1 0.00000 0.77341 10. RY*( 5) N 1 0.00000 0.73750 11. RY*( 6) N 1 0.00000 2.40907 12. RY*( 7) N 1 0.00000 2.29071 13. RY*( 8) N 1 0.00000 2.29049 14. RY*( 9) N 1 0.00000 2.40930 15. RY*( 10) N 1 0.00000 2.08105 16. RY*( 1) H 2 0.00112 1.11308 17. RY*( 2) H 2 0.00045 1.84867 18. RY*( 3) H 2 0.00034 2.31977 19. RY*( 4) H 2 0.00000 2.94713 20. RY*( 1) H 3 0.00112 1.11308 21. RY*( 2) H 3 0.00045 1.84867 22. RY*( 3) H 3 0.00034 2.31977 23. RY*( 4) H 3 0.00000 2.94713 24. RY*( 1) H 4 0.00112 1.11308 25. RY*( 2) H 4 0.00045 1.84867 26. RY*( 3) H 4 0.00034 2.31977 27. RY*( 4) H 4 0.00000 2.94713 28. BD*( 1) N 1 - H 2 0.00000 0.48615 29. BD*( 1) N 1 - H 3 0.00000 0.48615 30. BD*( 1) N 1 - H 4 0.00000 0.48615 ------------------------------- Total Lewis 9.99428 ( 99.9428%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00572 ( 0.0572%) ------------------------------- 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 --- -0.2239 -0.0404 -0.0040 7.1998 7.2613 27.9769 Low frequencies --- 1089.9671 1694.2126 1694.2129 Diagonal vibrational polarizability: 0.1276104 0.1276115 3.2952428 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 -- 1089.9671 1694.2126 1694.2129 Red. masses -- 1.1800 1.0644 1.0644 Frc consts -- 0.8259 1.8001 1.8001 IR Inten -- 145.3673 13.5503 13.5504 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 -- 3460.8553 3589.2986 3589.2987 Red. masses -- 1.0272 1.0883 1.0883 Frc consts -- 7.2492 8.2610 8.2610 IR Inten -- 1.0616 0.2724 0.2724 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 0.00 -0.55 0.18 0.00 -0.75 0.31 0.02 0.00 0.00 3 1 0.47 0.27 0.18 -0.34 -0.17 -0.15 -0.56 -0.34 -0.27 4 1 -0.47 0.27 0.18 0.34 -0.17 -0.15 -0.56 0.34 0.27 ------------------- - 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 -- 6.14457 6.14457 9.48297 X 0.98058 -0.19612 0.00000 Y 0.19612 0.98058 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.09600 14.09600 9.13361 Rotational constants (GHZ): 293.71342 293.71342 190.31382 Zero-point vibrational energy 90424.8 (Joules/Mol) 21.61204 (Kcal/Mol) Vibrational temperatures: 1568.22 2437.59 2437.59 4979.39 5164.19 (Kelvin) 5164.19 Zero-point correction= 0.034441 (Hartree/Particle) Thermal correction to Energy= 0.037304 Thermal correction to Enthalpy= 0.038248 Thermal correction to Gibbs Free Energy= 0.016402 Sum of electronic and zero-point Energies= -56.523328 Sum of electronic and thermal Energies= -56.520465 Sum of electronic and thermal Enthalpies= -56.519521 Sum of electronic and thermal Free Energies= -56.541367 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.409 6.325 45.979 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.463 Vibrational 21.631 0.364 0.075 Q Log10(Q) Ln(Q) Total Bot 0.285510D-07 -7.544379 -17.371574 Total V=0 0.198308D+09 8.297341 19.105333 Vib (Bot) 0.144806D-15 -15.839213 -36.471135 Vib (V=0) 0.100579D+01 0.002507 0.005773 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.713984D+02 1.853689 4.268276 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000031725 2 1 0.000000000 -0.000013524 0.000010575 3 1 0.000011712 0.000006762 0.000010575 4 1 -0.000011712 0.000006762 0.000010575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031725 RMS 0.000012552 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 0.63135 Y1 0.00000 0.63135 Z1 0.00000 0.00000 0.22822 X2 -0.06039 0.00000 0.00000 0.05985 Y2 0.00000 -0.36051 0.11891 0.00000 0.39647 Z2 0.00000 0.17855 -0.07607 0.00000 -0.14159 X3 -0.28548 -0.12996 -0.10298 0.00027 0.00278 Y3 -0.12996 -0.13542 -0.05945 -0.03438 -0.01798 Z3 -0.15463 -0.08927 -0.07607 0.01479 0.01134 X4 -0.28548 0.12996 0.10298 0.00027 -0.00278 Y4 0.12996 -0.13542 -0.05945 0.03438 -0.01798 Z4 0.15463 -0.08927 -0.07607 -0.01479 0.01134 Z2 X3 Y3 Z3 X4 Z2 0.07585 X3 -0.00242 0.31231 Y3 -0.01848 0.14576 0.14401 Z3 0.00011 0.12262 0.07079 0.07585 X4 0.00242 -0.02710 0.01858 0.01722 0.31231 Y4 -0.01848 -0.01858 0.00939 0.00714 -0.14576 Z4 0.00011 -0.01722 0.00714 0.00011 -0.12262 Y4 Z4 Y4 0.14401 Z4 0.07079 0.07585 ITU= 0 Eigenvalues --- 0.09791 0.13745 0.13745 0.55420 0.86355 Eigenvalues --- 0.86355 Angle between quadratic step and forces= 48.40 degrees. ClnCor: largest displacement from symmetrization is 2.55D-10 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.48D-16 for atom 3. TrRot= 0.000000 0.000000 -0.000035 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 0.22535 -0.00003 0.00000 -0.00009 -0.00012 0.22523 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.77100 -0.00001 0.00000 0.00001 0.00001 1.77102 Z2 -0.52582 0.00001 0.00000 0.00007 0.00004 -0.52578 X3 -1.53373 0.00001 0.00000 -0.00001 -0.00001 -1.53374 Y3 -0.88550 0.00001 0.00000 -0.00001 -0.00001 -0.88551 Z3 -0.52582 0.00001 0.00000 0.00007 0.00004 -0.52578 X4 1.53373 -0.00001 0.00000 0.00001 0.00001 1.53374 Y4 -0.88550 0.00001 0.00000 -0.00001 -0.00001 -0.88551 Z4 -0.52582 0.00001 0.00000 0.00007 0.00004 -0.52578 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000120 0.001800 YES RMS Displacement 0.000041 0.001200 YES Predicted change in Energy=-2.265617D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RB3LYP|6-31G(d,p)|H3N1|CCL216|13-M ay-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||N H3 Freq||0,1|N,0.,0.,0.119251|H,0.0000002459,0.937174,-0.278252|H,-0.8 116166147,-0.4685867871,-0.278252|H,0.8116163688,-0.4685872129,-0.2782 52||Version=EM64W-G09RevD.01|State=1-A1|HF=-56.5577686|RMSD=7.602e-010 |RMSF=1.255e-005|ZeroPoint=0.034441|Thermal=0.0373038|Dipole=0.,0.,-0. 7265194|DipoleDeriv=-0.3087983,0.,0.,0.,-0.3088043,-0.0000042,0.,0.000 0011,-0.5553268,0.1613198,0.,0.,0.,0.0445489,0.0937878,0.,0.1861624,0. 1851051,0.0737404,-0.0505621,-0.0812225,-0.0505627,0.1321274,-0.046892 8,-0.1612221,-0.0930814,0.185108,0.0737405,0.0505621,0.0812225,0.05056 27,0.1321273,-0.0468929,0.161222,-0.0930815,0.185108|Polar=9.8272508,0 .,9.8272022,0.,0.000025,6.06819|PG=C03V [C3(N1),3SGV(H1)]|NImag=0||0.6 3135419,0.,0.63135394,0.,-0.00000180,0.22821967,-0.06038902,-0.0000000 8,0.00000003,0.05985145,-0.00000008,-0.36051324,0.11890737,0.00000009, 0.39646719,0.00000005,0.17854970,-0.07607370,-0.00000004,-0.14158638,0 .07585407,-0.28548245,-0.12995747,-0.10297624,0.00026897,0.00277946,-0 .00242401,0.31231333,-0.12995770,-0.13542015,-0.05945321,-0.03438272,- 0.01797716,-0.01848145,0.14575885,0.14400531,-0.15462813,-0.08927436,- 0.07607334,0.01479341,0.01133998,0.00010982,0.12261742,0.07079316,0.07 585407,-0.28548232,0.12995755,0.10297621,0.00026899,-0.00277947,0.0024 2400,-0.02710024,0.01858110,0.01721741,0.31231317,0.12995778,-0.135420 28,-0.05945326,0.03438271,-0.01797718,-0.01848145,-0.01858108,0.009392 05,0.00714147,-0.14575893,0.14400546,0.15462809,-0.08927444,-0.0760733 4,-0.01479340,0.01133998,0.00010982,-0.01721741,0.00714148,0.00010982, -0.12261738,0.07079322,0.07585407||0.,0.,0.00003173,0.,0.00001352,-0.0 0001058,-0.00001171,-0.00000676,-0.00001058,0.00001171,-0.00000676,-0. 00001058|||@ The chemist is a guest at the physicist's table and frequently dines well. -- Richard Bersohn Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun May 13 11:08:21 2018.