Entering Link 1 = C:\G09W\l1.exe PID= 8316. 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: IA32W-G09RevD.01 24-Apr-2013 09-May-2019 ****************************************** %chk=C:\Users\bea\Desktop\2ndyrlab\01198491nh3optimisation3.chk -------------------------------------------------------- # 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 frequency and MOs --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.11948 H 0. 0.93689 -0.27878 H -0.81137 -0.46844 -0.27878 H 0.81137 -0.46844 -0.27878 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 0.119476 2 1 0 0.000000 0.936887 -0.278777 3 1 0 -0.811368 -0.468444 -0.278777 4 1 0 0.811368 -0.468444 -0.278777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018019 0.000000 3 H 1.018019 1.622736 0.000000 4 H 1.018019 1.622736 1.622736 0.000000 Stoichiometry H3N Framework group C3[C3(N),X(H3)] Deg. of freedom 2 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.119476 2 1 0 0.000000 0.936887 -0.278777 3 1 0 -0.811368 -0.468444 -0.278777 4 1 0 0.811368 -0.468444 -0.278777 --------------------------------------------------------------------- Rotational constants (GHZ): 293.5988851 293.5988851 190.4304001 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 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 11.8943299420 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.18D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 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 (A) (A) (E) (E) (A) Virtual (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=986010. 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) = -56.5577684070 A.U. after 10 cycles NFock= 10 Conv=0.86D-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 canonical form, NReq=963884. 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= 3.60D-01 3.01D-01. 9 vectors produced by pass 2 Test12= 1.39D-15 1.11D-08 XBig12= 3.23D-03 2.00D-02. 9 vectors produced by pass 3 Test12= 1.39D-15 1.11D-08 XBig12= 2.39D-06 7.57D-04. 9 vectors produced by pass 4 Test12= 1.39D-15 1.11D-08 XBig12= 1.19D-09 1.26D-05. 4 vectors produced by pass 5 Test12= 1.39D-15 1.11D-08 XBig12= 3.60D-13 2.13D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 49 with 9 vectors. Isotropic polarizability for W= 0.000000 8.58 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 (A) (A) (E) (E) (A) Virtual (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.30574 -0.84476 -0.45023 -0.45023 -0.25333 Alpha virt. eigenvalues -- 0.07981 0.16918 0.16918 0.67840 0.67840 Alpha virt. eigenvalues -- 0.71434 0.87550 0.87550 0.88586 1.13415 Alpha virt. eigenvalues -- 1.41860 1.41861 1.82968 2.09410 2.24281 Alpha virt. eigenvalues -- 2.24281 2.34557 2.34557 2.79373 2.95014 Alpha virt. eigenvalues -- 2.95014 3.19810 3.42920 3.42920 3.90425 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.30574 -0.84476 -0.45023 -0.45023 -0.25333 1 1 N 1S 0.99274 -0.20024 0.00000 0.00000 -0.07666 2 2S 0.03460 0.41527 0.00000 0.00000 0.16218 3 2PX 0.00000 0.00000 0.47880 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.47880 0.00000 5 2PZ -0.00146 -0.10820 0.00000 0.00000 0.55297 6 3S 0.00385 0.41227 0.00000 0.00000 0.35313 7 3PX 0.00000 0.00000 0.23046 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.23046 0.00000 9 3PZ 0.00028 -0.04831 0.00000 0.00000 0.45232 10 4XX -0.00795 -0.00786 0.00000 -0.01177 0.00275 11 4YY -0.00795 -0.00786 0.00000 0.01177 0.00275 12 4ZZ -0.00809 -0.01067 0.00000 0.00000 -0.03767 13 4XY 0.00000 0.00000 -0.01359 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02987 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02987 0.00000 16 2 H 1S 0.00011 0.14704 0.00000 0.28239 -0.06591 17 2S -0.00041 0.02020 0.00000 0.20987 -0.07006 18 3PX 0.00000 0.00000 0.01311 0.00000 0.00000 19 3PY 0.00024 -0.01834 0.00000 -0.00707 0.00422 20 3PZ -0.00007 0.00523 0.00000 0.00688 0.01563 21 3 H 1S 0.00011 0.14704 -0.24456 -0.14120 -0.06591 22 2S -0.00041 0.02020 -0.18176 -0.10494 -0.07006 23 3PX -0.00021 0.01588 -0.00202 -0.00874 -0.00366 24 3PY -0.00012 0.00917 -0.00874 0.00807 -0.00211 25 3PZ -0.00007 0.00523 -0.00596 -0.00344 0.01563 26 4 H 1S 0.00011 0.14704 0.24456 -0.14120 -0.06591 27 2S -0.00041 0.02020 0.18176 -0.10494 -0.07006 28 3PX 0.00021 -0.01588 -0.00202 0.00874 0.00366 29 3PY -0.00012 0.00917 0.00874 0.00807 -0.00211 30 3PZ -0.00007 0.00523 0.00596 -0.00344 0.01563 6 7 8 9 10 V V V V V Eigenvalues -- 0.07981 0.16918 0.16918 0.67840 0.67840 1 1 N 1S -0.12773 0.00000 0.00000 0.00000 0.00000 2 2S 0.16726 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.41603 0.00000 -0.34625 0.00000 4 2PY 0.00000 0.00000 -0.41603 0.00000 -0.34625 5 2PZ -0.19639 0.00000 0.00000 0.00000 0.00000 6 3S 1.81026 0.00000 -0.00001 0.00000 0.00000 7 3PX 0.00000 1.00195 0.00000 1.08687 0.00000 8 3PY -0.00001 0.00000 -1.00195 0.00000 1.08687 9 3PZ -0.47463 0.00000 0.00000 0.00000 0.00000 10 4XX -0.04057 0.00000 -0.00624 0.00000 0.11791 11 4YY -0.04057 0.00000 0.00624 0.00000 -0.11791 12 4ZZ -0.03136 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00720 0.00000 0.13615 0.00000 14 4XZ 0.00000 -0.01449 0.00000 0.08647 0.00000 15 4YZ 0.00000 0.00000 0.01449 0.00000 0.08647 16 2 H 1S -0.05308 0.00000 0.10323 0.00000 -0.77139 17 2S -0.91764 0.00000 1.63169 0.00000 0.15155 18 3PX 0.00000 0.00805 0.00000 0.05400 0.00000 19 3PY -0.00814 0.00000 0.00013 0.00000 0.00829 20 3PZ 0.00266 0.00000 -0.00539 0.00000 0.01597 21 3 H 1S -0.05309 0.08940 -0.05161 0.66804 0.38569 22 2S -0.91765 1.41308 -0.81584 -0.13124 -0.07577 23 3PX 0.00705 0.00191 0.00354 0.01972 -0.01979 24 3PY 0.00407 -0.00354 -0.00600 -0.01979 0.04257 25 3PZ 0.00266 -0.00467 0.00270 -0.01383 -0.00799 26 4 H 1S -0.05309 -0.08940 -0.05161 -0.66804 0.38569 27 2S -0.91765 -1.41308 -0.81584 0.13124 -0.07577 28 3PX -0.00705 0.00191 -0.00354 0.01972 0.01979 29 3PY 0.00407 0.00354 -0.00600 0.01979 0.04257 30 3PZ 0.00266 0.00467 0.00270 0.01383 -0.00799 11 12 13 14 15 V V V V V Eigenvalues -- 0.71434 0.87550 0.87550 0.88586 1.13415 1 1 N 1S 0.01153 0.00000 0.00000 0.06772 -0.07936 2 2S -0.12826 0.00000 -0.00003 -0.68088 -1.49721 3 2PX 0.00000 -0.88751 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.88751 -0.00003 0.00000 5 2PZ -0.96678 0.00000 0.00000 0.08011 0.15986 6 3S -0.16758 0.00000 0.00004 1.07532 3.94685 7 3PX 0.00000 1.54917 0.00001 0.00000 0.00000 8 3PY 0.00000 0.00001 -1.54917 0.00006 0.00000 9 3PZ 1.13563 0.00000 0.00000 0.05352 -0.74896 10 4XX -0.08167 0.00000 0.14586 0.05813 -0.37807 11 4YY -0.08167 0.00000 -0.14586 0.05814 -0.37807 12 4ZZ -0.04353 0.00000 -0.00001 -0.21500 -0.04160 13 4XY 0.00000 -0.16843 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.12885 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.12885 0.00000 0.00000 16 2 H 1S 0.00338 0.00000 -0.46179 0.64574 -0.30432 17 2S 0.20574 -0.00001 1.58480 -0.58753 -0.77863 18 3PX 0.00000 -0.03636 0.00000 0.00000 0.00000 19 3PY -0.05289 0.00000 -0.14778 0.11201 -0.01920 20 3PZ 0.00877 0.00000 0.07710 0.01069 -0.08730 21 3 H 1S 0.00338 -0.39995 0.23093 0.64571 -0.30432 22 2S 0.20574 1.37250 -0.79242 -0.58744 -0.77863 23 3PX 0.04580 0.10175 -0.07974 -0.09699 0.01663 24 3PY 0.02644 0.07974 -0.00968 -0.05600 0.00960 25 3PZ 0.00877 0.06677 -0.03855 0.01070 -0.08730 26 4 H 1S 0.00338 0.39994 0.23093 0.64571 -0.30432 27 2S 0.20574 -1.37249 -0.79244 -0.58744 -0.77863 28 3PX -0.04580 0.10175 0.07974 0.09699 -0.01663 29 3PY 0.02644 -0.07974 -0.00968 -0.05600 0.00960 30 3PZ 0.00877 -0.06677 -0.03855 0.01070 -0.08730 16 17 18 19 20 V V V V V Eigenvalues -- 1.41860 1.41861 1.82968 2.09410 2.24281 1 1 N 1S 0.00000 0.00000 -0.06538 0.00000 0.00000 2 2S 0.00000 0.00000 -0.65146 0.00000 0.00000 3 2PX 0.01941 0.00000 0.00000 0.00000 -0.15881 4 2PY 0.00000 0.01941 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.01965 0.00000 0.00000 6 3S 0.00000 0.00000 1.93275 0.00000 0.00000 7 3PX 0.15535 0.00000 0.00000 0.00000 0.69066 8 3PY 0.00000 0.15535 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.68392 0.00000 0.00000 10 4XX 0.00000 -0.35813 0.25652 0.00000 0.00000 11 4YY 0.00000 0.35813 0.25652 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.87766 0.00000 0.00000 13 4XY -0.41353 0.00000 0.00000 0.00000 -0.44875 14 4XZ 0.51736 0.00000 0.00000 0.00000 -0.22612 15 4YZ 0.00000 0.51736 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.07423 -0.47227 0.00000 0.00000 17 2S 0.00000 -0.02762 -0.28079 0.00000 0.00000 18 3PX -0.27542 0.00000 0.00000 0.58773 -0.34523 19 3PY 0.00000 0.10284 0.00678 0.00000 0.00000 20 3PZ 0.00000 0.26947 0.22774 0.00000 0.00000 21 3 H 1S 0.06429 0.03712 -0.47227 0.00000 0.45249 22 2S 0.02392 0.01381 -0.28079 0.00000 0.00398 23 3PX 0.00828 0.16379 -0.00588 -0.29387 -0.44066 24 3PY 0.16379 -0.18086 -0.00339 0.50899 -0.05510 25 3PZ -0.23336 -0.13473 0.22774 0.00000 0.30750 26 4 H 1S -0.06429 0.03712 -0.47227 0.00000 -0.45249 27 2S -0.02392 0.01381 -0.28079 0.00000 -0.00398 28 3PX 0.00828 -0.16379 0.00588 -0.29387 -0.44066 29 3PY -0.16379 -0.18086 -0.00339 -0.50899 0.05510 30 3PZ 0.23336 -0.13473 0.22774 0.00000 -0.30750 21 22 23 24 25 V V V V V Eigenvalues -- 2.24281 2.34557 2.34557 2.79373 2.95014 1 1 N 1S 0.00000 0.00000 0.00000 0.00257 0.00000 2 2S 0.00000 0.00000 0.00000 -0.15661 0.00000 3 2PX 0.00000 0.17571 0.00000 0.00000 0.03727 4 2PY -0.15881 0.00000 0.17571 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.09956 0.00000 6 3S 0.00000 0.00000 0.00000 0.41133 0.00000 7 3PX 0.00000 0.06118 0.00000 0.00000 -0.37215 8 3PY 0.69066 0.00000 0.06118 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.50960 0.00000 10 4XX -0.38863 0.00000 0.34885 -0.29426 0.00000 11 4YY 0.38863 0.00000 -0.34885 -0.29426 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.76762 0.00000 13 4XY 0.00000 0.40282 0.00000 0.00000 -0.75943 14 4XZ 0.00000 0.58942 0.00000 0.00000 0.56590 15 4YZ -0.22611 0.00000 0.58942 0.00000 0.00000 16 2 H 1S -0.52249 0.00000 0.34244 -0.07405 0.00000 17 2S -0.00460 0.00000 -0.27310 -0.12538 0.00000 18 3PX 0.00000 -0.30558 0.00000 0.00000 0.79274 19 3PY -0.47247 0.00000 0.03851 0.30778 0.00000 20 3PZ -0.35507 0.00000 -0.58769 0.56281 0.00000 21 3 H 1S 0.26125 -0.29656 -0.17122 -0.07405 -0.00700 22 2S 0.00230 0.23651 0.13655 -0.12539 -0.13354 23 3PX -0.05510 -0.04751 0.14900 -0.26655 0.12342 24 3PY -0.37704 0.14900 -0.21956 -0.15389 -0.38644 25 3PZ 0.17753 0.50896 0.29385 0.56281 0.33519 26 4 H 1S 0.26125 0.29656 -0.17122 -0.07405 0.00700 27 2S 0.00230 -0.23651 0.13655 -0.12539 0.13354 28 3PX 0.05510 -0.04751 -0.14900 0.26655 0.12342 29 3PY -0.37704 -0.14900 -0.21956 -0.15389 0.38644 30 3PZ 0.17753 -0.50896 0.29385 0.56281 -0.33519 26 27 28 29 30 V V V V V Eigenvalues -- 2.95014 3.19810 3.42920 3.42920 3.90425 1 1 N 1S 0.00000 -0.20389 0.00000 0.00000 -0.43100 2 2S 0.00000 0.72495 0.00000 0.00000 0.89727 3 2PX 0.00000 0.00000 0.00000 0.84004 0.00000 4 2PY -0.03727 0.00000 0.84004 0.00000 0.00000 5 2PZ 0.00000 -0.41280 0.00000 0.00000 0.39062 6 3S 0.00000 2.02269 0.00000 0.00000 2.57066 7 3PX 0.00000 0.00000 0.00000 0.98082 0.00000 8 3PY 0.37215 0.00000 0.98082 0.00000 0.00000 9 3PZ 0.00000 -0.40357 0.00000 0.00000 -0.18397 10 4XX 0.65768 -0.11280 -0.82133 0.00000 -1.76408 11 4YY -0.65769 -0.11280 0.82133 0.00000 -1.76408 12 4ZZ 0.00000 -0.69725 0.00000 0.00000 -1.34815 13 4XY 0.00000 0.00000 0.00000 -0.94839 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.89168 0.00000 15 4YZ -0.56590 0.00000 -0.89168 0.00000 0.00000 16 2 H 1S -0.00808 -0.41687 -1.04141 0.00000 0.42381 17 2S -0.15419 -0.45543 -0.64744 0.00000 -0.38191 18 3PX 0.00000 0.00000 0.00000 -0.08556 0.00000 19 3PY 0.09969 0.66582 1.10852 0.00000 -0.43576 20 3PZ 0.38704 -0.28794 -0.46521 0.00000 0.25294 21 3 H 1S 0.00404 -0.41687 0.52071 0.90189 0.42381 22 2S 0.07710 -0.45543 0.32372 0.56070 -0.38191 23 3PX 0.38644 -0.57662 0.51705 0.81000 0.37738 24 3PY -0.56963 -0.33291 0.21296 0.51705 0.21788 25 3PZ -0.19352 -0.28794 0.23260 0.40288 0.25294 26 4 H 1S 0.00404 -0.41687 0.52071 -0.90189 0.42381 27 2S 0.07710 -0.45543 0.32372 -0.56070 -0.38191 28 3PX -0.38644 0.57662 -0.51705 0.81000 -0.37738 29 3PY -0.56963 -0.33291 0.21296 -0.51705 0.21788 30 3PZ -0.19352 -0.28794 0.23260 -0.40288 0.25294 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06302 2 2S -0.12247 0.39990 3 2PX 0.00000 0.00000 0.45850 4 2PY 0.00000 0.00000 0.00000 0.45850 5 2PZ -0.04435 0.08939 0.00000 0.00000 0.63497 6 3S -0.21160 0.45721 0.00000 0.00000 0.30131 7 3PX 0.00000 0.00000 0.22069 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22069 0.00000 9 3PZ -0.04946 0.10661 0.00000 0.00000 0.51069 10 4XX -0.01305 -0.00619 0.00000 -0.01127 0.00476 11 4YY -0.01305 -0.00619 0.00000 0.01127 0.00476 12 4ZZ -0.00602 -0.02164 0.00000 0.00000 -0.03933 13 4XY 0.00000 0.00000 -0.01302 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02860 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02860 0.00000 16 2 H 1S -0.04857 0.10076 0.00000 0.27042 -0.10471 17 2S 0.00183 -0.00598 0.00000 0.20098 -0.08185 18 3PX 0.00000 0.00000 0.01256 0.00000 0.00000 19 3PY 0.00717 -0.01385 0.00000 -0.00677 0.00864 20 3PZ -0.00462 0.00941 0.00000 0.00659 0.01615 21 3 H 1S -0.04857 0.10076 -0.23419 -0.13521 -0.10471 22 2S 0.00183 -0.00598 -0.17405 -0.10049 -0.08185 23 3PX -0.00621 0.01199 -0.00194 -0.00837 -0.00748 24 3PY -0.00359 0.00692 -0.00837 0.00773 -0.00432 25 3PZ -0.00462 0.00941 -0.00571 -0.00329 0.01615 26 4 H 1S -0.04857 0.10076 0.23419 -0.13521 -0.10471 27 2S 0.00183 -0.00598 0.17405 -0.10049 -0.08185 28 3PX 0.00621 -0.01199 -0.00194 0.00837 0.00748 29 3PY -0.00359 0.00692 0.00837 0.00773 -0.00432 30 3PZ -0.00462 0.00941 0.00571 -0.00329 0.01615 6 7 8 9 10 6 3S 0.58936 7 3PX 0.00000 0.10622 8 3PY 0.00000 0.00000 0.10622 9 3PZ 0.27962 0.00000 0.00000 0.41385 10 4XX -0.00461 0.00000 -0.00543 0.00324 0.00054 11 4YY -0.00461 0.00000 0.00543 0.00324 -0.00001 12 4ZZ -0.03547 0.00000 0.00000 -0.03305 0.00009 13 4XY 0.00000 -0.00627 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01377 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01377 0.00000 0.00070 16 2 H 1S 0.07470 0.00000 0.13016 -0.07383 -0.00933 17 2S -0.03283 0.00000 0.09673 -0.06533 -0.00564 18 3PX 0.00000 0.00604 0.00000 0.00000 0.00000 19 3PY -0.01214 0.00000 -0.00326 0.00559 0.00047 20 3PZ 0.01535 0.00000 0.00317 0.01363 -0.00016 21 3 H 1S 0.07470 -0.11272 -0.06508 -0.07383 0.00065 22 2S -0.03283 -0.08377 -0.04837 -0.06533 0.00178 23 3PX 0.01051 -0.00093 -0.00403 -0.00484 -0.00006 24 3PY 0.00607 -0.00403 0.00372 -0.00279 -0.00034 25 3PZ 0.01535 -0.00275 -0.00159 0.01363 0.00009 26 4 H 1S 0.07470 0.11272 -0.06508 -0.07383 0.00065 27 2S -0.03283 0.08377 -0.04837 -0.06533 0.00178 28 3PX -0.01051 -0.00093 0.00403 0.00484 0.00006 29 3PY 0.00607 0.00403 0.00372 -0.00279 -0.00034 30 3PZ 0.01535 0.00275 -0.00159 0.01363 0.00009 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00009 0.00320 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 0.00397 0.00183 0.00000 0.00000 -0.01687 17 2S 0.00425 0.00485 0.00000 0.00000 -0.01254 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 0.00183 0.00665 0.01461 0.00843 22 2S -0.00317 0.00485 0.00494 0.01086 0.00627 23 3PX -0.00047 -0.00006 0.00005 0.00012 0.00052 24 3PY 0.00004 -0.00003 0.00024 0.00052 -0.00048 25 3PZ -0.00008 -0.00129 0.00016 0.00036 0.00021 26 4 H 1S -0.00600 0.00183 -0.00665 -0.01461 0.00843 27 2S -0.00317 0.00485 -0.00494 -0.01086 0.00627 28 3PX 0.00047 0.00006 0.00005 0.00012 -0.00052 29 3PY 0.00004 -0.00003 -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 0.21142 17 2S 0.13371 0.09873 18 3PX 0.00000 0.00000 0.00034 19 3PY -0.00994 -0.00430 0.00000 0.00081 20 3PZ 0.00336 0.00091 0.00000 -0.00016 0.00064 21 3 H 1S -0.02781 -0.04409 -0.00641 -0.00395 -0.00247 22 2S -0.04409 -0.03341 -0.00477 0.00015 -0.00342 23 3PX 0.00022 -0.00251 -0.00005 -0.00049 -0.00007 24 3PY 0.00753 0.00405 -0.00023 -0.00047 0.00014 25 3PZ -0.00247 -0.00342 -0.00016 -0.00001 0.00050 26 4 H 1S -0.02781 -0.04409 0.00641 -0.00395 -0.00247 27 2S -0.04409 -0.03341 0.00477 0.00015 -0.00342 28 3PX -0.00022 0.00251 -0.00005 0.00049 0.00007 29 3PY 0.00753 0.00405 0.00023 -0.00047 0.00014 30 3PZ -0.00247 -0.00342 0.00016 -0.00001 0.00050 21 22 23 24 25 21 3 H 1S 0.21142 22 2S 0.13371 0.09873 23 3PX 0.00861 0.00372 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 -0.02781 -0.04409 0.00663 -0.00358 -0.00247 27 2S -0.04409 -0.03341 0.00225 -0.00420 -0.00342 28 3PX -0.00663 -0.00225 -0.00068 -0.00013 -0.00009 29 3PY -0.00358 -0.00420 0.00013 0.00015 -0.00013 30 3PZ -0.00247 -0.00342 0.00009 -0.00013 0.00050 26 27 28 29 30 26 4 H 1S 0.21142 27 2S 0.13371 0.09873 28 3PX -0.00861 -0.00372 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 2.06302 2 2S -0.02722 0.39990 3 2PX 0.00000 0.00000 0.45850 4 2PY 0.00000 0.00000 0.00000 0.45850 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63497 6 3S -0.03637 0.35457 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11460 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11460 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.26520 10 4XX -0.00066 -0.00394 0.00000 0.00000 0.00000 11 4YY -0.00066 -0.00394 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 0.02601 0.00000 0.08071 0.01328 17 2S 0.00014 -0.00253 0.00000 0.03604 0.00624 18 3PX 0.00000 0.00000 0.00185 0.00000 0.00000 19 3PY -0.00034 0.00408 0.00000 0.00204 0.00165 20 3PZ -0.00009 0.00118 0.00000 0.00126 0.00107 21 3 H 1S -0.00165 0.02601 0.06053 0.02018 0.01328 22 2S 0.00014 -0.00253 0.02703 0.00901 0.00624 23 3PX -0.00026 0.00306 0.00037 0.00163 0.00124 24 3PY -0.00009 0.00102 0.00163 0.00027 0.00041 25 3PZ -0.00009 0.00118 0.00094 0.00031 0.00107 26 4 H 1S -0.00165 0.02601 0.06053 0.02018 0.01328 27 2S 0.00014 -0.00253 0.02703 0.00901 0.00624 28 3PX -0.00026 0.00306 0.00037 0.00163 0.00124 29 3PY -0.00009 0.00102 0.00163 0.00027 0.00041 30 3PZ -0.00009 0.00118 0.00094 0.00031 0.00107 6 7 8 9 10 6 3S 0.58936 7 3PX 0.00000 0.10622 8 3PY 0.00000 0.00000 0.10622 9 3PZ 0.00000 0.00000 0.00000 0.41385 10 4XX -0.00309 0.00000 0.00000 0.00000 0.00054 11 4YY -0.00309 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.02377 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 0.03029 0.00000 0.06629 0.01598 -0.00134 17 2S -0.02306 0.00000 0.04787 0.01374 -0.00213 18 3PX 0.00000 0.00146 0.00000 0.00000 0.00000 19 3PY 0.00238 0.00000 0.00009 0.00064 -0.00006 20 3PZ 0.00128 0.00000 0.00036 0.00262 -0.00001 21 3 H 1S 0.03029 0.04971 0.01657 0.01598 0.00024 22 2S -0.02306 0.03590 0.01197 0.01374 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 0.00262 0.00002 26 4 H 1S 0.03029 0.04971 0.01657 0.01598 0.00024 27 2S -0.02306 0.03590 0.01197 0.01374 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 0.00262 0.00002 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00003 0.00320 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 0.00388 17 2S 0.00188 0.00189 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 0.00291 0.00097 22 2S -0.00125 0.00189 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 0.00291 0.00097 27 2S -0.00125 0.00189 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 0.21142 17 2S 0.08802 0.09873 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 -0.00845 0.00013 0.00014 0.00000 22 2S -0.00845 -0.01565 0.00029 -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 -0.00845 0.00013 0.00014 0.00000 27 2S -0.00845 -0.01565 0.00029 -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 0.21142 22 2S 0.08802 0.09873 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 -0.00845 0.00027 0.00000 0.00000 27 2S -0.00845 -0.01565 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 0.21142 27 2S 0.08802 0.09873 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 0.79185 3 2PX 0.75595 4 2PY 0.75595 5 2PZ 0.96689 6 3S 0.91030 7 3PX 0.39492 8 3PY 0.39492 9 3PZ 0.77800 10 4XX -0.00881 11 4YY -0.00881 12 4ZZ -0.02764 13 4XY 0.00388 14 4XZ 0.00872 15 4YZ 0.00872 16 2 H 1S 0.51680 17 2S 0.21977 18 3PX 0.00449 19 3PY 0.01164 20 3PZ 0.00837 21 3 H 1S 0.51680 22 2S 0.21977 23 3PX 0.00985 24 3PY 0.00628 25 3PZ 0.00837 26 4 H 1S 0.51680 27 2S 0.21977 28 3PX 0.00985 29 3PY 0.00628 30 3PZ 0.00837 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703241 0.337855 0.337855 0.337855 2 H 0.337855 0.487981 -0.032386 -0.032386 3 H 0.337855 -0.032386 0.487981 -0.032386 4 H 0.337855 -0.032386 -0.032386 0.487981 Mulliken charges: 1 1 N -0.716806 2 H 0.238935 3 H 0.238935 4 H 0.238935 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.390257 2 H 0.130085 3 H 0.130085 4 H 0.130085 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.000001 Electronic spatial extent (au): = 26.2387 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8490 Tot= 1.8490 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1617 YY= -6.1617 ZZ= -8.7206 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8530 YY= 0.8530 ZZ= -1.7059 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7674 ZZZ= -1.6163 XYY= 0.0000 XXY= -0.7674 XXZ= -0.8503 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8503 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7189 YYYY= -9.7189 ZZZZ= -9.7174 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3117 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2396 XXZZ= -3.2736 YYZZ= -3.2736 XXYZ= 0.3117 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189432994205D+01 E-N=-1.556680218427D+02 KE= 5.604604130456D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.305744 21.960797 2 O -0.844761 1.812410 3 O -0.450235 1.310141 4 O -0.450235 1.310142 5 O -0.253334 1.629530 6 V 0.079814 1.023956 7 V 0.169182 1.055290 8 V 0.169182 1.055290 9 V 0.678397 1.653090 10 V 0.678398 1.653090 11 V 0.714336 2.707647 12 V 0.875498 2.900444 13 V 0.875498 2.900444 14 V 0.885857 2.593195 15 V 1.134151 2.048110 16 V 1.418605 2.413047 17 V 1.418605 2.413047 18 V 1.829677 2.868972 19 V 2.094096 2.922992 20 V 2.242812 3.248450 21 V 2.242812 3.248448 22 V 2.345569 3.392290 23 V 2.345569 3.392292 24 V 2.793730 3.728104 25 V 2.950142 3.924015 26 V 2.950142 3.924015 27 V 3.198102 5.750717 28 V 3.429198 5.351522 29 V 3.429198 5.351522 30 V 3.904250 8.822553 Total kinetic energy from orbitals= 5.604604130456D+01 Exact polarizability: 9.828 0.000 9.828 0.000 0.000 6.076 Approx polarizability: 11.924 0.000 11.924 0.000 0.000 7.129 ******************************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 frequency and MOs Storage needed: 2904 in NPA, 3721 in NBO ( 33554365 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) 1.53345 -0.57755 3 N 1 S Ryd( 3S) 0.00043 1.20891 4 N 1 S Ryd( 4S) 0.00000 3.72979 5 N 1 px Val( 2p) 1.37248 -0.16302 6 N 1 px Ryd( 3p) 0.00158 0.77561 7 N 1 py Val( 2p) 1.37248 -0.16302 8 N 1 py Ryd( 3p) 0.00158 0.77561 9 N 1 pz Val( 2p) 1.83242 -0.21390 10 N 1 pz Ryd( 3p) 0.00520 0.73506 11 N 1 dxy Ryd( 3d) 0.00016 2.41019 12 N 1 dxz Ryd( 3d) 0.00163 2.29535 13 N 1 dyz Ryd( 3d) 0.00163 2.29535 14 N 1 dx2y2 Ryd( 3d) 0.00016 2.41019 15 N 1 dz2 Ryd( 3d) 0.00194 2.07898 16 H 2 S Val( 1S) 0.62256 0.13581 17 H 2 S Ryd( 2S) 0.00093 0.57880 18 H 2 px Ryd( 2p) 0.00034 2.31954 19 H 2 py Ryd( 2p) 0.00053 2.93283 20 H 2 pz Ryd( 2p) 0.00066 2.40604 21 H 3 S Val( 1S) 0.62256 0.13581 22 H 3 S Ryd( 2S) 0.00093 0.57880 23 H 3 px Ryd( 2p) 0.00048 2.77951 24 H 3 py Ryd( 2p) 0.00039 2.47286 25 H 3 pz Ryd( 2p) 0.00066 2.40604 26 H 4 S Val( 1S) 0.62256 0.13581 27 H 4 S Ryd( 2S) 0.00093 0.57880 28 H 4 px Ryd( 2p) 0.00048 2.77951 29 H 4 py Ryd( 2p) 0.00039 2.47286 30 H 4 pz Ryd( 2p) 0.00066 2.40604 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12494 1.99982 6.11083 0.01430 8.12494 H 2 0.37498 0.00000 0.62256 0.00246 0.62502 H 3 0.37498 0.00000 0.62256 0.00246 0.62502 H 4 0.37498 0.00000 0.62256 0.00246 0.62502 ======================================================================= * Total * 0.00000 1.99982 7.97850 0.02168 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9908% of 2) Valence 7.97850 ( 99.7313% of 8) Natural Minimal Basis 9.97832 ( 99.7832% of 10) Natural Rydberg Basis 0.02168 ( 0.2168% 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 9.99427 0.00573 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99982 ( 99.991% of 2) Valence Lewis 7.99446 ( 99.931% of 8) ================== ============================ Total Lewis 9.99427 ( 99.943% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00573 ( 0.057% of 10) ================== ============================ Total non-Lewis 0.00573 ( 0.057% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99908) BD ( 1) N 1 - H 2 ( 68.83%) 0.8296* N 1 s( 24.84%)p 3.02( 75.08%)d 0.00( 0.09%) 0.0001 0.4983 0.0059 0.0000 0.0000 0.0000 0.8155 0.0276 -0.2914 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. (1.99908) BD ( 1) N 1 - H 3 ( 68.83%) 0.8296* N 1 s( 24.84%)p 3.02( 75.08%)d 0.00( 0.09%) 0.0001 0.4983 0.0059 0.0000 -0.7062 -0.0239 -0.4077 -0.0138 -0.2914 0.0052 0.0075 0.0243 0.0141 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. (1.99908) BD ( 1) N 1 - H 4 ( 68.83%) 0.8296* N 1 s( 24.84%)p 3.02( 75.08%)d 0.00( 0.09%) 0.0001 0.4983 0.0059 0.0000 0.7062 0.0239 -0.4077 -0.0138 -0.2914 0.0052 -0.0075 -0.0243 0.0141 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( 25.46%)p 2.92( 74.44%)d 0.00( 0.10%) 0.0001 0.5045 -0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.8613 -0.0505 0.0000 0.0000 0.0000 0.0000 -0.0311 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 4.25( 0.08%)d99.99( 99.90%) 16. (0.00112) RY*( 1) H 2 s( 72.91%)p 0.37( 27.09%) 0.0038 0.8539 0.0000 0.0015 -0.5204 17. (0.00045) RY*( 2) H 2 s( 26.45%)p 2.78( 73.55%) -0.0017 0.5143 0.0000 0.1504 0.8443 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( 72.91%)p 0.37( 27.09%) 0.0038 0.8539 -0.0013 -0.0008 -0.5204 21. (0.00045) RY*( 2) H 3 s( 26.45%)p 2.78( 73.55%) -0.0017 0.5143 -0.1303 -0.0752 0.8443 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( 72.91%)p 0.37( 27.09%) 0.0038 0.8539 0.0013 -0.0008 -0.5204 25. (0.00045) RY*( 2) H 4 s( 26.45%)p 2.78( 73.55%) -0.0017 0.5143 0.1303 -0.0752 0.8443 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( 24.84%)p 3.02( 75.08%)d 0.00( 0.09%) ( 68.83%) -0.8296* 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( 24.84%)p 3.02( 75.08%)d 0.00( 0.09%) ( 68.83%) -0.8296* 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( 24.84%)p 3.02( 75.08%)d 0.00( 0.09%) ( 68.83%) -0.8296* 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 90.0 108.8 90.0 4.3 -- -- -- 2. BD ( 1) N 1 - H 3 113.0 210.0 108.8 210.0 4.3 -- -- -- 3. BD ( 1) N 1 - H 4 113.0 330.0 108.8 330.0 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 1.99908 -0.60410 2. BD ( 1) N 1 - H 3 1.99908 -0.60410 3. BD ( 1) N 1 - H 4 1.99908 -0.60410 4. CR ( 1) N 1 1.99982 -14.16768 5. LP ( 1) N 1 1.99721 -0.31796 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20856 7. RY*( 2) N 1 0.00000 3.72979 8. RY*( 3) N 1 0.00000 0.77334 9. RY*( 4) N 1 0.00000 0.77334 10. RY*( 5) N 1 0.00000 0.73758 11. RY*( 6) N 1 0.00000 2.40816 12. RY*( 7) N 1 0.00000 2.29167 13. RY*( 8) N 1 0.00000 2.29145 14. RY*( 9) N 1 0.00000 2.40839 15. RY*( 10) N 1 0.00000 2.08041 16. RY*( 1) H 2 0.00112 1.11075 17. RY*( 2) H 2 0.00045 1.85120 18. RY*( 3) H 2 0.00034 2.31954 19. RY*( 4) H 2 0.00000 2.94709 20. RY*( 1) H 3 0.00112 1.11075 21. RY*( 2) H 3 0.00045 1.85120 22. RY*( 3) H 3 0.00034 2.31954 23. RY*( 4) H 3 0.00000 2.94709 24. RY*( 1) H 4 0.00112 1.11075 25. RY*( 2) H 4 0.00045 1.85120 26. RY*( 3) H 4 0.00034 2.31954 27. RY*( 4) H 4 0.00000 2.94709 28. BD*( 1) N 1 - H 2 0.00000 0.48600 29. BD*( 1) N 1 - H 3 0.00000 0.48600 30. BD*( 1) N 1 - H 4 0.00000 0.48600 ------------------------------- Total Lewis 9.99427 ( 99.9427%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00573 ( 0.0573%) ------------------------------- 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 --- -12.3035 -12.3002 -2.9634 -0.0046 0.0318 0.1242 Low frequencies --- 1092.1833 1694.3583 1694.3584 Diagonal vibrational polarizability: 0.1271061 0.1271068 3.2666730 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A E E Frequencies -- 1092.1833 1694.3583 1694.3583 Red. masses -- 1.1799 1.0644 1.0644 Frc consts -- 0.8292 1.8003 1.8003 IR Inten -- 144.6906 13.4947 13.4948 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 A E E Frequencies -- 3460.7786 3588.8198 3588.8198 Red. masses -- 1.0273 1.0883 1.0883 Frc consts -- 7.2494 8.2583 8.2583 IR Inten -- 1.0818 0.2905 0.2906 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 -- 6.14696 6.14696 9.47717 X -0.31623 0.94868 0.00000 Y 0.94868 0.31623 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.09051 14.09051 9.13921 Rotational constants (GHZ): 293.59889 293.59889 190.43040 Zero-point vibrational energy 90433.6 (Joules/Mol) 21.61415 (Kcal/Mol) Vibrational temperatures: 1571.41 2437.80 2437.80 4979.28 5163.50 (Kelvin) 5163.50 Zero-point correction= 0.034444 (Hartree/Particle) Thermal correction to Energy= 0.037307 Thermal correction to Enthalpy= 0.038251 Thermal correction to Gibbs Free Energy= 0.016405 Sum of electronic and zero-point Energies= -56.523324 Sum of electronic and thermal Energies= -56.520461 Sum of electronic and thermal Enthalpies= -56.519517 Sum of electronic and thermal Free Energies= -56.541363 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.410 6.323 45.978 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.463 Vibrational 21.633 0.362 0.075 Q Log10(Q) Ln(Q) Total Bot 0.284505D-07 -7.545910 -17.375101 Total V=0 0.198314D+09 8.297353 19.105361 Vib (Bot) 0.144284D-15 -15.840781 -36.474745 Vib (V=0) 0.100573D+01 0.002483 0.005717 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.714044D+02 1.853725 4.268360 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000091 -0.000162154 2 1 0.000000452 0.000039840 0.000054077 3 1 -0.000034780 -0.000019574 0.000054039 4 1 0.000034328 -0.000020357 0.000054039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162154 RMS 0.000057613 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 0.63078 Y1 0.00000 0.63078 Z1 0.00000 0.00000 0.22904 X2 -0.06034 -0.00001 0.00000 0.05984 Y2 -0.00001 -0.36018 0.11904 0.00001 0.39622 Z2 0.00001 0.17873 -0.07635 0.00000 -0.14174 X3 -0.28523 -0.12983 -0.10309 0.00025 0.00276 Y3 -0.12983 -0.13529 -0.05952 -0.03440 -0.01802 Z3 -0.15479 -0.08936 -0.07635 0.01480 0.01135 X4 -0.28522 0.12984 0.10309 0.00025 -0.00276 Y4 0.12984 -0.13531 -0.05952 0.03440 -0.01802 Z4 0.15478 -0.08937 -0.07635 -0.01480 0.01136 Z2 X3 Y3 Z3 X4 Z2 0.07609 X3 -0.00244 0.31213 Y3 -0.01850 0.14565 0.14393 Z3 0.00013 0.12275 0.07087 0.07609 X4 0.00243 -0.02715 0.01858 0.01724 0.31212 Y4 -0.01849 -0.01858 0.00939 0.00714 -0.14566 Z4 0.00013 -0.01723 0.00714 0.00013 -0.12275 Y4 Z4 Y4 0.14394 Z4 0.07087 0.07609 ITU= 0 Eigenvalues --- 0.09823 0.13745 0.13745 0.55458 0.86301 Eigenvalues --- 0.86301 Angle between quadratic step and forces= 26.73 degrees. ClnCor: largest displacement from symmetrization is 1.34D-07 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 3. TrRot= 0.000000 0.000000 -0.000344 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 0.22578 -0.00016 0.00000 -0.00084 -0.00118 0.22460 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.77046 0.00004 0.00000 0.00055 0.00055 1.77101 Z2 -0.52681 0.00005 0.00000 0.00074 0.00039 -0.52642 X3 -1.53326 -0.00003 0.00000 -0.00048 -0.00048 -1.53374 Y3 -0.88523 -0.00002 0.00000 -0.00028 -0.00028 -0.88551 Z3 -0.52681 0.00005 0.00000 0.00074 0.00039 -0.52642 X4 1.53326 0.00003 0.00000 0.00048 0.00048 1.53374 Y4 -0.88523 -0.00002 0.00000 -0.00028 -0.00028 -0.88551 Z4 -0.52681 0.00005 0.00000 0.00074 0.00039 -0.52642 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.001180 0.001800 YES RMS Displacement 0.000481 0.001200 YES Predicted change in Energy=-1.606896D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-BEA9254|Freq|RB3LYP|6-31G(d,p)|H3N1|BEA|09-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||NH3 frequency and MOs||0,1|N,0.,-0.0000001,0.119476|H,0.,0.936887,-0.278777|H,-0.8113680 291,-0.46844365,-0.278777|H,0.8113680291,-0.46844365,-0.278777||Versio n=IA32W-G09RevD.01|State=1-A|HF=-56.5577684|RMSD=8.628e-010|RMSF=5.761 e-005|ZeroPoint=0.0344443|Thermal=0.037307|Dipole=0.,0.,-0.7274584|Dip oleDeriv=-0.308554,0.0000006,0.,-0.0000006,-0.3085605,-0.0000035,0.,0. 0000012,-0.5536555,0.1613425,-0.000001,0.000001,-0.0000006,0.0443641,0 .0939164,0.0000017,0.1864773,0.1845482,0.0736065,-0.0506518,-0.0813346 ,-0.0506523,0.1320987,-0.0469564,-0.1614957,-0.0932375,0.1845509,0.073 6079,0.0506522,0.0813335,0.0506534,0.1320973,-0.0469582,0.161494,-0.09 32405,0.1845509|Polar=9.8279228,0.,9.8278603,0.,0.0000323,6.0764209|PG =C03 [C3(N1),X(H3)]|NImag=0||0.63078142,0.,0.63078122,0.,-0.00000184,0 .22904469,-0.06033985,-0.00000610,-0.00000060,0.05983877,-0.00000610,- 0.36018069,0.11903818,0.00000561,0.39621888,0.00000765,0.17873086,-0.0 7634879,-0.00000032,-0.14174346,0.07608753,-0.28522591,-0.12983177,-0. 10308921,0.00025119,0.00275890,-0.00243591,0.31212864,-0.12983197,-0.1 3529488,-0.05951914,-0.03440307,-0.01801971,-0.01849508,0.14565407,0.1 4392888,-0.15478882,-0.08935836,-0.07634832,0.01480017,0.01134916,0.00 013062,0.12275361,0.07087147,0.07608746,-0.28521535,0.12983787,0.10308 980,0.00025034,-0.00275841,0.00242858,-0.02715430,0.01858050,0.0172351 6,0.31211893,0.12983807,-0.13530544,-0.05951811,0.03440356,-0.01801886 ,-0.01849190,-0.01858147,0.00938579,0.00713798,-0.14565968,0.14393859, 0.15478118,-0.08937160,-0.07634832,-0.01479925,0.01135710,0.00013062,- 0.01722874,0.00714274,0.00013062,-0.12275330,0.07087201,0.07608746||0. ,-0.00000009,0.00016215,-0.00000045,-0.00003984,-0.00005408,0.00003478 ,0.00001957,-0.00005404,-0.00003433,0.00002036,-0.00005404|||@ NO SCIENCE HAS EVER MADE MORE RAPID PROGRESS IN A SHORTER TIME THAN CHEMISTRY. -- MARTIN HEINRICH KLOPROTH, 1791 (FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN) Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 12:48:26 2019.