Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3240. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Nov-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pjm11\3PC\NH3\nh3_mo.chk Default route: MaxDisk=10GB --------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity --------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ------------- NH3 MO energy ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.11923 H 0. 0.93718 -0.27821 H 0.81162 -0.46859 -0.27821 H -0.81162 -0.46859 -0.27821 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.119234 2 1 0 0.000000 0.937183 -0.278212 3 1 0 0.811624 -0.468592 -0.278212 4 1 0 -0.811624 -0.468592 -0.278212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017976 0.000000 3 H 1.017976 1.623249 0.000000 4 H 1.017976 1.623249 1.623248 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 0.119234 2 1 0 0.000000 0.937183 -0.278212 3 1 0 0.811624 -0.468592 -0.278212 4 1 0 -0.811624 -0.468592 -0.278212 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7282495 293.7282495 190.3101279 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 11.8944812985 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= 2.18D-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=989980. 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) = -56.5577685610 A.U. after 10 cycles NFock= 10 Conv=0.86D-09 -V/T= 2.0091 ********************************************************************** 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 -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25318 Alpha virt. eigenvalues -- 0.07985 0.16923 0.16923 0.67851 0.67851 Alpha virt. eigenvalues -- 0.71437 0.87555 0.87555 0.88553 1.13372 Alpha virt. eigenvalues -- 1.41878 1.41878 1.83050 2.09377 2.24221 Alpha virt. eigenvalues -- 2.24221 2.34639 2.34639 2.79257 2.95068 Alpha virt. eigenvalues -- 2.95068 3.19852 3.42896 3.42896 3.90461 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25318 1 1 N 1S 0.99274 -0.20027 0.00000 0.00000 -0.07653 2 2S 0.03460 0.41531 0.00000 0.00000 0.16191 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 -0.10802 0.00000 0.00000 0.55313 6 3S 0.00385 0.41233 0.00000 0.00000 0.35251 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 -0.04823 0.00000 0.00000 0.45261 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 0.28242 -0.06580 17 2S -0.00042 0.02021 0.00000 0.20978 -0.06993 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 -0.06580 22 2S -0.00042 0.02021 0.18167 -0.10489 -0.06993 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 -0.06580 27 2S -0.00042 0.02021 -0.18167 -0.10489 -0.06993 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 V V V V V Eigenvalues -- 0.07985 0.16923 0.16923 0.67851 0.67851 1 1 N 1S -0.12779 0.00000 0.00000 0.00000 0.00000 2 2S 0.16740 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 -0.41597 0.00000 -0.34636 0.00000 4 2PY 0.00000 0.00000 -0.41597 0.00000 -0.34636 5 2PZ -0.19607 0.00000 0.00000 0.00000 0.00000 6 3S 1.81055 0.00000 -0.00001 0.00000 0.00000 7 3PX 0.00000 -1.00230 0.00000 1.08771 0.00000 8 3PY -0.00001 0.00000 -1.00230 0.00000 1.08771 9 3PZ -0.47376 0.00000 0.00000 0.00000 0.00000 10 4XX -0.04056 0.00000 -0.00623 0.00000 0.11801 11 4YY -0.04056 0.00000 0.00623 0.00000 -0.11801 12 4ZZ -0.03140 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 -0.00719 0.00000 0.13626 0.00000 14 4XZ 0.00000 0.01449 0.00000 0.08631 0.00000 15 4YZ 0.00000 0.00000 0.01449 0.00000 0.08631 16 2 H 1S -0.05315 0.00000 0.10313 0.00000 -0.77133 17 2S -0.91769 0.00000 1.63191 0.00000 0.15056 18 3PX 0.00000 -0.00805 0.00000 0.05412 0.00000 19 3PY -0.00815 0.00000 0.00014 0.00000 0.00832 20 3PZ 0.00265 0.00000 -0.00539 0.00000 0.01596 21 3 H 1S -0.05315 0.08931 -0.05156 -0.66799 0.38566 22 2S -0.91770 1.41327 -0.81595 0.13039 -0.07528 23 3PX -0.00706 -0.00191 -0.00355 0.01977 0.01983 24 3PY 0.00408 -0.00355 -0.00601 0.01983 0.04267 25 3PZ 0.00265 -0.00466 0.00269 0.01383 -0.00798 26 4 H 1S -0.05315 -0.08931 -0.05156 0.66799 0.38566 27 2S -0.91770 -1.41327 -0.81595 -0.13039 -0.07528 28 3PX 0.00706 -0.00191 0.00355 0.01977 -0.01983 29 3PY 0.00408 0.00355 -0.00601 -0.01983 0.04267 30 3PZ 0.00265 0.00466 0.00269 -0.01383 -0.00798 11 12 13 14 15 V V V V V Eigenvalues -- 0.71437 0.87555 0.87555 0.88553 1.13372 1 1 N 1S 0.01152 0.00000 0.00000 0.06787 -0.07921 2 2S -0.12800 -0.00003 0.00000 -0.67783 -1.49879 3 2PX 0.00000 0.00000 -0.88746 0.00000 0.00000 4 2PY 0.00000 0.88746 0.00000 -0.00003 0.00000 5 2PZ -0.96691 0.00000 0.00000 0.07972 0.15967 6 3S -0.16742 0.00004 0.00000 1.06780 3.94922 7 3PX 0.00000 0.00000 1.54925 0.00000 0.00000 8 3PY 0.00000 -1.54925 0.00000 0.00006 0.00000 9 3PZ 1.13533 0.00000 0.00000 0.05472 -0.74732 10 4XX -0.08155 0.14605 0.00000 0.05897 -0.37783 11 4YY -0.08155 -0.14604 0.00000 0.05898 -0.37783 12 4ZZ -0.04337 -0.00001 0.00000 -0.21488 -0.04251 13 4XY 0.00000 0.00000 -0.16864 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 0.00345 -0.46186 0.00000 0.64630 -0.30288 17 2S 0.20536 1.58481 0.00000 -0.58631 -0.77973 18 3PX 0.00000 0.00000 -0.03636 0.00000 0.00000 19 3PY -0.05280 -0.14792 0.00000 0.11196 -0.01879 20 3PZ 0.00870 0.07697 0.00000 0.01076 -0.08701 21 3 H 1S 0.00345 0.23097 0.40000 0.64628 -0.30288 22 2S 0.20536 -0.79244 -1.37251 -0.58622 -0.77973 23 3PX -0.04573 0.07980 0.10185 0.09695 -0.01627 24 3PY 0.02640 -0.00971 -0.07979 -0.05598 0.00939 25 3PZ 0.00870 -0.03849 -0.06666 0.01077 -0.08701 26 4 H 1S 0.00345 0.23097 -0.40000 0.64628 -0.30288 27 2S 0.20536 -0.79244 1.37251 -0.58622 -0.77973 28 3PX 0.04573 -0.07980 0.10185 -0.09695 0.01627 29 3PY 0.02640 -0.00971 0.07979 -0.05598 0.00939 30 3PZ 0.00870 -0.03849 0.06666 0.01077 -0.08701 16 17 18 19 20 V V V V V Eigenvalues -- 1.41878 1.41878 1.83050 2.09377 2.24221 1 1 N 1S 0.00000 0.00000 -0.06529 0.00000 0.00000 2 2S 0.00000 0.00000 -0.65058 0.00000 0.00000 3 2PX 0.01933 0.00000 0.00000 0.00000 -0.15885 4 2PY 0.00000 0.01933 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.01946 0.00000 0.00000 6 3S 0.00000 0.00000 1.92977 0.00000 0.00000 7 3PX 0.15546 0.00000 0.00000 0.00000 0.69181 8 3PY 0.00000 0.15546 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.68223 0.00000 0.00000 10 4XX 0.00000 -0.35773 0.25682 0.00000 0.00000 11 4YY 0.00000 0.35773 0.25682 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.87790 0.00000 0.00000 13 4XY -0.41307 0.00000 0.00000 0.00000 -0.44907 14 4XZ 0.51786 0.00000 0.00000 0.00000 -0.22625 15 4YZ 0.00000 0.51786 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.07434 -0.47184 0.00000 0.00000 17 2S 0.00000 -0.02769 -0.28016 0.00000 0.00000 18 3PX -0.27503 0.00000 0.00000 0.58770 -0.34568 19 3PY 0.00000 0.10268 0.00653 0.00000 0.00000 20 3PZ 0.00000 0.26981 0.22798 0.00000 0.00000 21 3 H 1S -0.06438 0.03717 -0.47184 0.00000 -0.45306 22 2S -0.02398 0.01384 -0.28016 0.00000 -0.00455 23 3PX 0.00825 -0.16355 0.00566 -0.29385 -0.44021 24 3PY -0.16355 -0.18060 -0.00327 -0.50897 0.05458 25 3PZ 0.23366 -0.13490 0.22798 0.00000 -0.30721 26 4 H 1S 0.06438 0.03717 -0.47184 0.00000 0.45306 27 2S 0.02398 0.01384 -0.28016 0.00000 0.00455 28 3PX 0.00825 0.16355 -0.00566 -0.29385 -0.44021 29 3PY 0.16355 -0.18060 -0.00327 0.50897 -0.05458 30 3PZ -0.23366 -0.13490 0.22798 0.00000 0.30721 21 22 23 24 25 V V V V V Eigenvalues -- 2.24221 2.34639 2.34639 2.79257 2.95068 1 1 N 1S 0.00000 0.00000 0.00000 0.00259 0.00000 2 2S 0.00000 0.00000 0.00000 -0.15530 0.00000 3 2PX 0.00000 0.17571 0.00000 0.00000 0.03642 4 2PY -0.15885 0.00000 0.17572 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.09995 0.00000 6 3S 0.00000 0.00000 0.00000 0.40948 0.00000 7 3PX 0.00000 0.06155 0.00000 0.00000 -0.37308 8 3PY 0.69181 0.00000 0.06154 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.50872 0.00000 10 4XX -0.38890 0.00000 0.34861 -0.29376 0.00000 11 4YY 0.38890 0.00000 -0.34861 -0.29375 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.76675 0.00000 13 4XY 0.00000 0.40254 0.00000 0.00000 -0.75885 14 4XZ 0.00000 0.58964 0.00000 0.00000 0.56646 15 4YZ -0.22625 0.00000 0.58964 0.00000 0.00000 16 2 H 1S -0.52314 0.00000 0.34200 -0.07341 0.00000 17 2S -0.00525 0.00000 -0.27318 -0.12524 0.00000 18 3PX 0.00000 -0.30572 0.00000 0.00000 0.79283 19 3PY -0.47172 0.00000 0.03877 0.30777 0.00000 20 3PZ -0.35474 0.00000 -0.58813 0.56269 0.00000 21 3 H 1S 0.26157 0.29618 -0.17100 -0.07341 0.00722 22 2S 0.00262 -0.23658 0.13659 -0.12524 0.13457 23 3PX 0.05458 -0.04736 -0.14916 0.26654 0.12263 24 3PY -0.37719 -0.14916 -0.21959 -0.15389 0.38694 25 3PZ 0.17737 -0.50934 0.29407 0.56269 -0.33508 26 4 H 1S 0.26157 -0.29618 -0.17100 -0.07341 -0.00722 27 2S 0.00262 0.23658 0.13659 -0.12524 -0.13457 28 3PX -0.05458 -0.04736 0.14916 -0.26654 0.12263 29 3PY -0.37719 0.14916 -0.21959 -0.15389 -0.38694 30 3PZ 0.17737 0.50934 0.29407 0.56269 0.33508 26 27 28 29 30 V V V V V Eigenvalues -- 2.95068 3.19852 3.42896 3.42896 3.90461 1 1 N 1S 0.00000 -0.20401 0.00000 0.00000 -0.43094 2 2S 0.00000 0.72561 0.00000 0.00000 0.89695 3 2PX 0.00000 0.00000 0.00000 0.84049 0.00000 4 2PY -0.03642 0.00000 0.84049 0.00000 0.00000 5 2PZ 0.00000 -0.41190 0.00000 0.00000 0.39010 6 3S 0.00000 2.02298 0.00000 0.00000 2.56985 7 3PX 0.00000 0.00000 0.00000 0.98054 0.00000 8 3PY 0.37308 0.00000 0.98054 0.00000 0.00000 9 3PZ 0.00000 -0.40234 0.00000 0.00000 -0.18348 10 4XX 0.65718 -0.11244 -0.82260 0.00000 -1.76462 11 4YY -0.65718 -0.11244 0.82260 0.00000 -1.76462 12 4ZZ 0.00000 -0.69944 0.00000 0.00000 -1.34712 13 4XY 0.00000 0.00000 0.00000 -0.94986 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.88983 0.00000 15 4YZ -0.56646 0.00000 -0.88983 0.00000 0.00000 16 2 H 1S -0.00834 -0.41678 -1.04141 0.00000 0.42435 17 2S -0.15539 -0.45540 -0.64733 0.00000 -0.38182 18 3PX 0.00000 0.00000 0.00000 -0.08436 0.00000 19 3PY 0.10078 0.66575 1.10899 0.00000 -0.43627 20 3PZ 0.38692 -0.28784 -0.46424 0.00000 0.25282 21 3 H 1S 0.00417 -0.41678 0.52071 -0.90189 0.42436 22 2S 0.07770 -0.45540 0.32367 -0.56060 -0.38182 23 3PX -0.38694 0.57656 -0.51673 0.81065 -0.37782 24 3PY -0.56943 -0.33288 0.21398 -0.51673 0.21813 25 3PZ -0.19346 -0.28784 0.23212 -0.40204 0.25282 26 4 H 1S 0.00417 -0.41678 0.52071 0.90189 0.42436 27 2S 0.07770 -0.45540 0.32367 0.56060 -0.38182 28 3PX 0.38694 -0.57656 0.51673 0.81065 0.37782 29 3PY -0.56943 -0.33288 0.21398 0.51673 0.21813 30 3PZ -0.19346 -0.28784 0.23212 0.40204 0.25282 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.12242 0.39978 3 2PX 0.00000 0.00000 0.45846 4 2PY 0.00000 0.00000 0.00000 0.45846 5 2PZ -0.04429 0.08928 0.00000 0.00000 0.63525 6 3S -0.21145 0.45690 0.00000 0.00000 0.30088 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 0.51113 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 0.10083 0.00000 0.27043 -0.10456 17 2S 0.00179 -0.00589 0.00000 0.20087 -0.08173 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 0.10083 0.23420 -0.13522 -0.10456 22 2S 0.00179 -0.00589 0.17396 -0.10044 -0.08173 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 0.10083 -0.23420 -0.13522 -0.10456 27 2S 0.00179 -0.00589 -0.17396 -0.10044 -0.08173 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 0.58858 7 3PX 0.00000 0.10620 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.27933 0.00000 0.00000 0.41437 10 4XX -0.00459 0.00000 -0.00543 0.00324 0.00054 11 4YY -0.00459 0.00000 0.00543 0.00324 -0.00001 12 4ZZ -0.03540 0.00000 0.00000 -0.03302 0.00009 13 4XY 0.00000 -0.00627 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01374 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01374 0.00000 0.00070 16 2 H 1S 0.07486 0.00000 0.13016 -0.07374 -0.00933 17 2S -0.03264 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 0.01532 0.00000 0.00317 0.01365 -0.00016 21 3 H 1S 0.07486 0.11272 -0.06508 -0.07374 0.00065 22 2S -0.03264 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 0.01532 0.00274 -0.00158 0.01365 0.00009 26 4 H 1S 0.07486 -0.11272 -0.06508 -0.07374 0.00065 27 2S -0.03264 -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 0.01532 -0.00274 -0.00158 0.01365 0.00009 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00009 0.00319 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00081 0.00178 15 4YZ -0.00070 0.00000 0.00000 0.00000 0.00178 16 2 H 1S 0.00398 0.00180 0.00000 0.00000 -0.01684 17 2S 0.00425 0.00483 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 0.00483 -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 0.00020 26 4 H 1S -0.00600 0.00180 0.00665 0.01459 0.00842 27 2S -0.00317 0.00483 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 0.00020 16 17 18 19 20 16 2 H 1S 0.21141 17 2S 0.13363 0.09861 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 0.13363 0.09861 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 0.13363 0.09861 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 -0.02720 0.39978 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 0.63525 6 3S -0.03634 0.35433 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11458 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11458 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.26543 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 0.02604 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 0.02604 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 0.02604 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 0.58858 7 3PX 0.00000 0.10620 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.00000 0.00000 0.00000 0.41437 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 0.03036 0.00000 0.06631 0.01593 -0.00134 17 2S -0.02294 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 0.03036 0.04973 0.01658 0.01593 0.00025 22 2S -0.02294 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 0.03036 0.04973 0.01658 0.01593 0.00025 27 2S -0.02294 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 0.09861 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 0.09861 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 0.09861 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 0.79169 3 2PX 0.75594 4 2PY 0.75594 5 2PZ 0.96721 6 3S 0.90994 7 3PX 0.39490 8 3PY 0.39490 9 3PZ 0.77849 10 4XX -0.00879 11 4YY -0.00879 12 4ZZ -0.02764 13 4XY 0.00389 14 4XZ 0.00869 15 4YZ 0.00869 16 2 H 1S 0.51679 17 2S 0.21970 18 3PX 0.00448 19 3PY 0.01165 20 3PZ 0.00837 21 3 H 1S 0.51679 22 2S 0.21970 23 3PX 0.00986 24 3PY 0.00627 25 3PZ 0.00837 26 4 H 1S 0.51679 27 2S 0.21970 28 3PX 0.00986 29 3PY 0.00627 30 3PZ 0.00837 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703111 0.337973 0.337973 0.337973 2 H 0.337973 0.487755 -0.032369 -0.032369 3 H 0.337973 -0.032369 0.487755 -0.032369 4 H 0.337973 -0.032369 -0.032369 0.487755 Mulliken charges: 1 1 N -0.717030 2 H 0.239010 3 H 0.239010 4 H 0.239010 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2374 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8465 Tot= 1.8465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1591 YY= -6.1591 ZZ= -8.7225 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8545 YY= 0.8545 ZZ= -1.7089 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7689 ZZZ= -1.6140 XYY= 0.0000 XXY= -0.7689 XXZ= -0.8495 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8495 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7162 YYYY= -9.7162 ZZZZ= -9.7131 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3115 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2387 XXZZ= -3.2736 YYZZ= -3.2736 XXYZ= 0.3115 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189448129848D+01 E-N=-1.556684927831D+02 KE= 5.604583396857D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.305681 21.960789 2 O -0.844659 1.812563 3 O -0.450297 1.310110 4 O -0.450297 1.310111 5 O -0.253176 1.629343 6 V 0.079852 1.024139 7 V 0.169226 1.055077 8 V 0.169226 1.055077 9 V 0.678512 1.653214 10 V 0.678513 1.653214 11 V 0.714369 2.707929 12 V 0.875553 2.900606 13 V 0.875553 2.900606 14 V 0.885530 2.592098 15 V 1.133722 2.048001 16 V 1.418784 2.413206 17 V 1.418785 2.413206 18 V 1.830504 2.869822 19 V 2.093773 2.922628 20 V 2.242211 3.248031 21 V 2.242211 3.248029 22 V 2.346393 3.392898 23 V 2.346393 3.392900 24 V 2.792566 3.726769 25 V 2.950681 3.924525 26 V 2.950682 3.924525 27 V 3.198520 5.751731 28 V 3.428956 5.351903 29 V 3.428956 5.351903 30 V 3.904608 8.821257 Total kinetic energy from orbitals= 5.604583396857D+01 ******************************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 MO energy Storage needed: 2904 in NPA, 3721 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99982 -14.16808 2 N 1 S Val( 2S) 1.53304 -0.57737 3 N 1 S Ryd( 3S) 0.00043 1.20836 4 N 1 S Ryd( 4S) 0.00000 3.73004 5 N 1 px Val( 2p) 1.37252 -0.16298 6 N 1 px Ryd( 3p) 0.00158 0.77568 7 N 1 py Val( 2p) 1.37252 -0.16298 8 N 1 py Ryd( 3p) 0.00158 0.77568 9 N 1 pz Val( 2p) 1.83297 -0.21388 10 N 1 pz Ryd( 3p) 0.00520 0.73498 11 N 1 dxy Ryd( 3d) 0.00016 2.41118 12 N 1 dxz Ryd( 3d) 0.00163 2.29433 13 N 1 dyz Ryd( 3d) 0.00163 2.29433 14 N 1 dx2y2 Ryd( 3d) 0.00016 2.41118 15 N 1 dz2 Ryd( 3d) 0.00194 2.07969 16 H 2 S Val( 1S) 0.62250 0.13595 17 H 2 S Ryd( 2S) 0.00093 0.57863 18 H 2 px Ryd( 2p) 0.00034 2.31979 19 H 2 py Ryd( 2p) 0.00053 2.93333 20 H 2 pz Ryd( 2p) 0.00066 2.40557 21 H 3 S Val( 1S) 0.62250 0.13595 22 H 3 S Ryd( 2S) 0.00093 0.57863 23 H 3 px Ryd( 2p) 0.00048 2.77994 24 H 3 py Ryd( 2p) 0.00039 2.47318 25 H 3 pz Ryd( 2p) 0.00066 2.40557 26 H 4 S Val( 1S) 0.62250 0.13595 27 H 4 S Ryd( 2S) 0.00093 0.57863 28 H 4 px Ryd( 2p) 0.00048 2.77994 29 H 4 py Ryd( 2p) 0.00039 2.47318 30 H 4 pz Ryd( 2p) 0.00066 2.40557 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12514 1.99982 6.11104 0.01429 8.12514 H 2 0.37505 0.00000 0.62250 0.00246 0.62495 H 3 0.37505 0.00000 0.62250 0.00246 0.62495 H 4 0.37505 0.00000 0.62250 0.00246 0.62495 ======================================================================= * Total * 0.00000 1.99982 7.97852 0.02166 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9908% of 2) Valence 7.97852 ( 99.7316% 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 0.0013 ( 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 0.0013 ( 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 0.0013 ( 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( 25.38%)p 2.94( 74.52%)d 0.00( 0.10%) 0.0001 0.5036 -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( 72.77%)p 0.37( 27.23%) 0.0038 0.8530 0.0000 0.0017 -0.5218 17. (0.00045) RY*( 2) H 2 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 0.0000 0.1501 0.8435 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( 72.77%)p 0.37( 27.23%) 0.0038 0.8530 0.0015 -0.0009 -0.5218 21. (0.00045) RY*( 2) H 3 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 0.1300 -0.0750 0.8435 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( 72.77%)p 0.37( 27.23%) 0.0038 0.8530 -0.0015 -0.0009 -0.5218 25. (0.00045) RY*( 2) H 4 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 -0.1300 -0.0750 0.8435 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 3 113.0 330.0 108.7 330.0 4.3 -- -- -- 3. BD ( 1) N 1 - H 4 113.0 210.0 108.7 210.0 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 -0.60417 2. BD ( 1) N 1 - H 3 1.99909 -0.60417 3. BD ( 1) N 1 - H 4 1.99909 -0.60417 4. CR ( 1) N 1 1.99982 -14.16768 5. LP ( 1) N 1 1.99721 -0.31757 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20800 7. RY*( 2) N 1 0.00000 3.73004 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 2.40915 12. RY*( 7) N 1 0.00000 2.29066 13. RY*( 8) N 1 0.00000 2.29043 14. RY*( 9) N 1 0.00000 2.40938 15. RY*( 10) N 1 0.00000 2.08111 16. RY*( 1) H 2 0.00112 1.11325 17. RY*( 2) H 2 0.00045 1.84850 18. RY*( 3) H 2 0.00034 2.31979 19. RY*( 4) H 2 0.00000 2.94716 20. RY*( 1) H 3 0.00112 1.11325 21. RY*( 2) H 3 0.00045 1.84849 22. RY*( 3) H 3 0.00034 2.31979 23. RY*( 4) H 3 0.00000 2.94716 24. RY*( 1) H 4 0.00112 1.11325 25. RY*( 2) H 4 0.00045 1.84849 26. RY*( 3) H 4 0.00034 2.31979 27. RY*( 4) H 4 0.00000 2.94716 28. BD*( 1) N 1 - H 2 0.00000 0.48618 29. BD*( 1) N 1 - H 3 0.00000 0.48618 30. BD*( 1) N 1 - H 4 0.00000 0.48618 ------------------------------- 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 1|1| IMPERIAL COLLEGE-CHWS-286|SP|RB3LYP|6-31G(d,p)|H3N1|PJM11|14-Nov- 2014|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||NH3 MO en ergy||0,1|N,0,0.,0.,0.119234|H,0,0.,0.937183,-0.278212|H,0,0.811624,-0 .468592,-0.278212|H,0,-0.811624,-0.468592,-0.278212||Version=EM64W-G09 RevD.01|State=1-A|HF=-56.5577686|RMSD=8.584e-010|Dipole=0.,0.,-0.72645 52|Quadrupole=0.6352694,0.6352694,-1.2705387,0.,0.,0.|PG=C03 [C3(N1),X (H3)]||@ IBM COMPATIBILITY IS LIKE PREGNANCY. YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 14 18:05:21 2014.