Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 768. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Feb-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\nw1315\1styearlabs\Nicholas_Wood_NH3_Optimisation_Calc ulation.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ---------------- NH3 Optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.11925 H 0. 0.93716 -0.27825 H -0.81161 -0.46858 -0.27825 H 0.81161 -0.46858 -0.27825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 estimate D2E/DX2 ! ! R2 R(1,3) 1.018 estimate D2E/DX2 ! ! R3 R(1,4) 1.018 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.7412 estimate D2E/DX2 ! ! A2 A(2,1,4) 105.7412 estimate D2E/DX2 ! ! A3 A(3,1,4) 105.7412 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -111.8571 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.119249 2 1 0 0.000000 0.937164 -0.278248 3 1 0 -0.811608 -0.468582 -0.278248 4 1 0 0.811608 -0.468582 -0.278248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017979 0.000000 3 H 1.017979 1.623216 0.000000 4 H 1.017979 1.623216 1.623216 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 0.119249 2 1 0 0.000000 0.937164 -0.278248 3 1 0 -0.811608 -0.468582 -0.278248 4 1 0 0.811608 -0.468582 -0.278248 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7201764 293.7201764 190.3177228 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 11.8944730177 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=991313. 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) = -56.5577686244 A.U. after 10 cycles NFock= 10 Conv=0.76D-09 -V/T= 2.0091 ********************************************************************** 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 -- -14.30568 -0.84467 -0.45029 -0.45029 -0.25319 Alpha virt. eigenvalues -- 0.07985 0.16922 0.16922 0.67851 0.67851 Alpha virt. eigenvalues -- 0.71437 0.87555 0.87555 0.88555 1.13375 Alpha virt. eigenvalues -- 1.41877 1.41877 1.83045 2.09379 2.24225 Alpha virt. eigenvalues -- 2.24225 2.34634 2.34634 2.79264 2.95065 Alpha virt. eigenvalues -- 2.95065 3.19849 3.42897 3.42897 3.90458 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.30568 -0.84467 -0.45029 -0.45029 -0.25319 1 1 N 1S 0.99274 -0.20026 0.00000 0.00000 -0.07654 2 2S 0.03460 0.41530 0.00000 0.00000 0.16192 3 2PX 0.00000 0.00000 0.00000 0.47878 0.00000 4 2PY 0.00000 0.00000 0.47878 0.00000 0.00000 5 2PZ -0.00146 -0.10803 0.00000 0.00000 0.55312 6 3S 0.00385 0.41232 0.00000 0.00000 0.35255 7 3PX 0.00000 0.00000 0.00000 0.23043 0.00000 8 3PY 0.00000 0.00000 0.23043 0.00000 0.00000 9 3PZ 0.00028 -0.04824 0.00000 0.00000 0.45259 10 4XX -0.00795 -0.00785 -0.01178 0.00000 0.00275 11 4YY -0.00795 -0.00785 0.01178 0.00000 0.00275 12 4ZZ -0.00810 -0.01070 0.00000 0.00000 -0.03761 13 4XY 0.00000 0.00000 0.00000 -0.01360 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.02983 0.00000 15 4YZ 0.00000 0.00000 -0.02983 0.00000 0.00000 16 2 H 1S 0.00011 0.14703 0.28242 0.00000 -0.06580 17 2S -0.00042 0.02021 0.20978 0.00000 -0.06994 18 3PX 0.00000 0.00000 0.00000 0.01311 0.00000 19 3PY 0.00024 -0.01834 -0.00708 0.00000 0.00422 20 3PZ -0.00007 0.00522 0.00687 0.00000 0.01563 21 3 H 1S 0.00011 0.14703 -0.14121 -0.24458 -0.06580 22 2S -0.00042 0.02021 -0.10489 -0.18168 -0.06994 23 3PX -0.00021 0.01588 -0.00874 -0.00203 -0.00365 24 3PY -0.00012 0.00917 0.00806 -0.00874 -0.00211 25 3PZ -0.00007 0.00522 -0.00344 -0.00595 0.01563 26 4 H 1S 0.00011 0.14703 -0.14121 0.24458 -0.06580 27 2S -0.00042 0.02021 -0.10489 0.18168 -0.06994 28 3PX 0.00021 -0.01588 0.00874 -0.00203 0.00365 29 3PY -0.00012 0.00917 0.00806 0.00874 -0.00211 30 3PZ -0.00007 0.00522 -0.00344 0.00595 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 0.00000 -0.34635 4 2PY 0.00000 -0.41598 0.00000 -0.34635 0.00000 5 2PZ -0.19609 0.00000 0.00000 0.00000 0.00000 6 3S 1.81053 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.00228 0.00000 1.08766 8 3PY 0.00000 -1.00228 0.00000 1.08766 0.00000 9 3PZ -0.47381 0.00000 0.00000 0.00000 0.00000 10 4XX -0.04056 -0.00623 0.00000 0.11800 0.00000 11 4YY -0.04056 0.00623 0.00000 -0.11800 0.00000 12 4ZZ -0.03140 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00719 0.00000 0.13625 14 4XZ 0.00000 0.00000 -0.01449 0.00000 0.08632 15 4YZ 0.00000 0.01449 0.00000 0.08632 0.00000 16 2 H 1S -0.05315 0.10314 0.00000 -0.77133 0.00000 17 2S -0.91769 1.63189 0.00000 0.15062 0.00000 18 3PX 0.00000 0.00000 0.00805 0.00000 0.05411 19 3PY -0.00815 0.00014 0.00000 0.00832 0.00000 20 3PZ 0.00265 -0.00539 0.00000 0.01596 0.00000 21 3 H 1S -0.05315 -0.05157 0.08932 0.38566 0.66799 22 2S -0.91769 -0.81595 1.41326 -0.07531 -0.13044 23 3PX 0.00706 0.00355 0.00191 -0.01983 0.01977 24 3PY 0.00407 -0.00601 -0.00355 0.04266 -0.01983 25 3PZ 0.00265 0.00269 -0.00466 -0.00798 -0.01383 26 4 H 1S -0.05315 -0.05157 -0.08932 0.38566 -0.66799 27 2S -0.91769 -0.81595 -1.41326 -0.07531 0.13044 28 3PX -0.00706 -0.00355 0.00191 0.01983 0.01977 29 3PY 0.00407 -0.00601 0.00355 0.04266 0.01983 30 3PZ 0.00265 0.00269 0.00466 -0.00798 0.01383 11 12 13 14 15 (A1)--V (E)--V (E)--V (A1)--V (A1)--V Eigenvalues -- 0.71437 0.87555 0.87555 0.88555 1.13375 1 1 N 1S 0.01152 0.00000 0.00000 0.06786 -0.07922 2 2S -0.12802 0.00000 0.00000 -0.67802 -1.49869 3 2PX 0.00000 -0.88746 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.88746 0.00000 0.00000 5 2PZ -0.96690 0.00000 0.00000 0.07975 0.15968 6 3S -0.16743 0.00000 0.00000 1.06827 3.94907 7 3PX 0.00000 1.54924 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -1.54924 0.00000 0.00000 9 3PZ 1.13535 0.00000 0.00000 0.05465 -0.74742 10 4XX -0.08156 0.00000 0.14603 0.05892 -0.37784 11 4YY -0.08156 0.00000 -0.14603 0.05892 -0.37784 12 4ZZ -0.04338 0.00000 0.00000 -0.21489 -0.04246 13 4XY 0.00000 -0.16863 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.12871 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.12871 0.00000 0.00000 16 2 H 1S 0.00345 0.00000 -0.46188 0.64625 -0.30297 17 2S 0.20539 0.00000 1.58484 -0.58633 -0.77966 18 3PX 0.00000 -0.03636 0.00000 0.00000 0.00000 19 3PY -0.05281 0.00000 -0.14791 0.11196 -0.01881 20 3PZ 0.00870 0.00000 0.07698 0.01076 -0.08702 21 3 H 1S 0.00345 -0.40000 0.23094 0.64625 -0.30297 22 2S 0.20539 1.37251 -0.79242 -0.58633 -0.77966 23 3PX 0.04573 0.10184 -0.07979 -0.09696 0.01629 24 3PY 0.02640 0.07979 -0.00971 -0.05598 0.00941 25 3PZ 0.00870 0.06667 -0.03849 0.01076 -0.08702 26 4 H 1S 0.00345 0.40000 0.23094 0.64625 -0.30297 27 2S 0.20539 -1.37251 -0.79242 -0.58633 -0.77966 28 3PX -0.04573 0.10184 0.07979 0.09696 -0.01629 29 3PY 0.02640 -0.07979 -0.00971 -0.05598 0.00941 30 3PZ 0.00870 -0.06667 -0.03849 0.01076 -0.08702 16 17 18 19 20 (E)--V (E)--V (A1)--V (A2)--V (E)--V Eigenvalues -- 1.41877 1.41877 1.83045 2.09379 2.24225 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 0.01933 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.01933 0.00000 0.00000 -0.15884 5 2PZ 0.00000 0.00000 0.01947 0.00000 0.00000 6 3S 0.00000 0.00000 1.92995 0.00000 0.00000 7 3PX 0.15545 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.15545 0.00000 0.00000 0.69174 9 3PZ 0.00000 0.00000 -0.68234 0.00000 0.00000 10 4XX 0.00000 -0.35775 0.25681 0.00000 -0.38888 11 4YY 0.00000 0.35775 0.25681 0.00000 0.38888 12 4ZZ 0.00000 0.00000 -0.87788 0.00000 0.00000 13 4XY -0.41310 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.51783 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.51783 0.00000 0.00000 -0.22624 16 2 H 1S 0.00000 -0.07433 -0.47187 0.00000 -0.52310 17 2S 0.00000 -0.02768 -0.28020 0.00000 -0.00521 18 3PX -0.27506 0.00000 0.00000 0.58770 0.00000 19 3PY 0.00000 0.10269 0.00655 0.00000 -0.47177 20 3PZ 0.00000 0.26979 0.22796 0.00000 -0.35476 21 3 H 1S 0.06437 0.03716 -0.47187 0.00000 0.26155 22 2S 0.02397 0.01384 -0.28020 0.00000 0.00260 23 3PX 0.00825 0.16357 -0.00567 -0.29385 -0.05461 24 3PY 0.16357 -0.18062 -0.00327 0.50897 -0.37718 25 3PZ -0.23364 -0.13489 0.22796 0.00000 0.17738 26 4 H 1S -0.06437 0.03716 -0.47187 0.00000 0.26155 27 2S -0.02397 0.01384 -0.28020 0.00000 0.00260 28 3PX 0.00825 -0.16357 0.00567 -0.29385 0.05461 29 3PY -0.16357 -0.18062 -0.00327 -0.50897 -0.37718 30 3PZ 0.23364 -0.13489 0.22796 0.00000 0.17738 21 22 23 24 25 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 2.24225 2.34634 2.34634 2.79264 2.95065 1 1 N 1S 0.00000 0.00000 0.00000 0.00258 0.00000 2 2S 0.00000 0.00000 0.00000 -0.15538 0.00000 3 2PX -0.15884 0.00000 0.17571 0.00000 0.00000 4 2PY 0.00000 0.17571 0.00000 0.00000 -0.03648 5 2PZ 0.00000 0.00000 0.00000 -0.09993 0.00000 6 3S 0.00000 0.00000 0.00000 0.40960 0.00000 7 3PX 0.69174 0.00000 0.06152 0.00000 0.00000 8 3PY 0.00000 0.06152 0.00000 0.00000 0.37302 9 3PZ 0.00000 0.00000 0.00000 -0.50878 0.00000 10 4XX 0.00000 0.34863 0.00000 -0.29379 0.65721 11 4YY 0.00000 -0.34863 0.00000 -0.29379 -0.65721 12 4ZZ 0.00000 0.00000 0.00000 0.76680 0.00000 13 4XY -0.44904 0.00000 0.40256 0.00000 0.00000 14 4XZ -0.22624 0.00000 0.58963 0.00000 0.00000 15 4YZ 0.00000 0.58963 0.00000 0.00000 -0.56642 16 2 H 1S 0.00000 0.34203 0.00000 -0.07345 -0.00832 17 2S 0.00000 -0.27317 0.00000 -0.12525 -0.15532 18 3PX -0.34565 0.00000 -0.30571 0.00000 0.00000 19 3PY 0.00000 0.03875 0.00000 0.30778 0.10071 20 3PZ 0.00000 -0.58810 0.00000 0.56270 0.38692 21 3 H 1S 0.45302 -0.17101 -0.29620 -0.07345 0.00416 22 2S 0.00451 0.13659 0.23658 -0.12525 0.07766 23 3PX -0.44024 0.14915 -0.04737 -0.26654 0.38691 24 3PY -0.05461 -0.21959 0.14915 -0.15389 -0.56944 25 3PZ 0.30723 0.29405 0.50931 0.56270 -0.19346 26 4 H 1S -0.45302 -0.17101 0.29620 -0.07345 0.00416 27 2S -0.00451 0.13659 -0.23658 -0.12525 0.07766 28 3PX -0.44024 -0.14915 -0.04737 0.26654 -0.38691 29 3PY 0.05461 -0.21959 -0.14915 -0.15389 -0.56944 30 3PZ -0.30723 0.29405 -0.50931 0.56270 -0.19346 26 27 28 29 30 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.95065 3.19849 3.42897 3.42897 3.90458 1 1 N 1S 0.00000 -0.20400 0.00000 0.00000 -0.43095 2 2S 0.00000 0.72557 0.00000 0.00000 0.89697 3 2PX 0.03648 0.00000 0.84046 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.84046 0.00000 5 2PZ 0.00000 -0.41196 0.00000 0.00000 0.39013 6 3S 0.00000 2.02296 0.00000 0.00000 2.56990 7 3PX -0.37302 0.00000 0.98055 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.98055 0.00000 9 3PZ 0.00000 -0.40242 0.00000 0.00000 -0.18351 10 4XX 0.00000 -0.11246 0.00000 -0.82252 -1.76459 11 4YY 0.00000 -0.11246 0.00000 0.82252 -1.76459 12 4ZZ 0.00000 -0.69930 0.00000 0.00000 -1.34719 13 4XY -0.75889 0.00000 -0.94977 0.00000 0.00000 14 4XZ 0.56642 0.00000 -0.88995 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.88995 0.00000 16 2 H 1S 0.00000 -0.41678 0.00000 -1.04141 0.42432 17 2S 0.00000 -0.45541 0.00000 -0.64734 -0.38183 18 3PX 0.79283 0.00000 -0.08443 0.00000 0.00000 19 3PY 0.00000 0.66576 0.00000 1.10896 -0.43623 20 3PZ 0.00000 -0.28784 0.00000 -0.46430 0.25283 21 3 H 1S -0.00721 -0.41678 0.90189 0.52071 0.42432 22 2S -0.13451 -0.45541 0.56061 0.32367 -0.38183 23 3PX 0.12268 -0.57656 0.81061 0.51675 0.37779 24 3PY -0.38691 -0.33288 0.51675 0.21391 0.21812 25 3PZ 0.33509 -0.28784 0.40210 0.23215 0.25283 26 4 H 1S 0.00721 -0.41678 -0.90189 0.52071 0.42432 27 2S 0.13451 -0.45541 -0.56061 0.32367 -0.38183 28 3PX 0.12268 0.57656 0.81061 -0.51675 -0.37779 29 3PY 0.38691 -0.33288 -0.51675 0.21391 0.21812 30 3PZ -0.33509 -0.28784 -0.40210 0.23215 0.25283 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 -0.04429 0.08929 0.00000 0.00000 0.63523 6 3S -0.21146 0.45692 0.00000 0.00000 0.30090 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 -0.13522 -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 -0.13522 -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 0.58863 7 3PX 0.00000 0.10620 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.27935 0.00000 0.00000 0.41434 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 0.35434 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 0.26541 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 0.58863 7 3PX 0.00000 0.10620 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.00000 0.00000 0.00000 0.41434 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 0.01594 -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 0.01594 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 0.01594 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 0.09862 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 0.79170 3 2PX 0.75594 4 2PY 0.75594 5 2PZ 0.96719 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 0.51679 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 6.703120 0.337966 0.337966 0.337966 2 H 0.337966 0.487768 -0.032370 -0.032370 3 H 0.337966 -0.032370 0.487768 -0.032370 4 H 0.337966 -0.032370 -0.032370 0.487768 Mulliken charges: 1 1 N -0.717017 2 H 0.239006 3 H 0.239006 4 H 0.239006 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2375 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= -1.6142 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= -9.7164 YYYY= -9.7164 ZZZZ= -9.7134 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= 1.189447301769D+01 E-N=-1.556684671329D+02 KE= 5.604584800754D+01 Symmetry A' KE= 5.342562164801D+01 Symmetry A" KE= 2.620226359533D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.305684 21.960790 2 (A1)--O -0.844665 1.812553 3 (E)--O -0.450293 1.310113 4 (E)--O -0.450293 1.310113 5 (A1)--O -0.253186 1.629355 6 (A1)--V 0.079849 1.024128 7 (E)--V 0.169224 1.055091 8 (E)--V 0.169224 1.055091 9 (E)--V 0.678505 1.653207 10 (E)--V 0.678505 1.653207 11 (A1)--V 0.714366 2.707911 12 (E)--V 0.875549 2.900595 13 (E)--V 0.875549 2.900595 14 (A1)--V 0.885551 2.592168 15 (A1)--V 1.133749 2.048007 16 (E)--V 1.418773 2.413196 17 (E)--V 1.418773 2.413196 18 (A1)--V 1.830452 2.869768 19 (A2)--V 2.093793 2.922651 20 (E)--V 2.242249 3.248057 21 (E)--V 2.242249 3.248057 22 (E)--V 2.346341 3.392860 23 (E)--V 2.346341 3.392860 24 (A1)--V 2.792639 3.726854 25 (E)--V 2.950648 3.924493 26 (E)--V 2.950648 3.924493 27 (A1)--V 3.198494 5.751669 28 (E)--V 3.428972 5.351880 29 (E)--V 3.428972 5.351880 30 (A1)--V 3.904585 8.821338 Total kinetic energy from orbitals= 5.604584800754D+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 Optimisation 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) 1.53306 -0.57738 3 N 1 S Ryd( 3S) 0.00043 1.20840 4 N 1 S Ryd( 4S) 0.00000 3.73002 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) 1.83293 -0.21388 10 N 1 pz Ryd( 3p) 0.00520 0.73498 11 N 1 dxy Ryd( 3d) 0.00016 2.41112 12 N 1 dxz Ryd( 3d) 0.00163 2.29439 13 N 1 dyz Ryd( 3d) 0.00163 2.29439 14 N 1 dx2y2 Ryd( 3d) 0.00016 2.41112 15 N 1 dz2 Ryd( 3d) 0.00194 2.07965 16 H 2 S Val( 1S) 0.62250 0.13595 17 H 2 S Ryd( 2S) 0.00093 0.57864 18 H 2 px Ryd( 2p) 0.00034 2.31978 19 H 2 py Ryd( 2p) 0.00053 2.93330 20 H 2 pz Ryd( 2p) 0.00066 2.40560 21 H 3 S Val( 1S) 0.62250 0.13595 22 H 3 S Ryd( 2S) 0.00093 0.57864 23 H 3 px Ryd( 2p) 0.00048 2.77992 24 H 3 py Ryd( 2p) 0.00039 2.47316 25 H 3 pz Ryd( 2p) 0.00066 2.40560 26 H 4 S Val( 1S) 0.62250 0.13595 27 H 4 S Ryd( 2S) 0.00093 0.57864 28 H 4 px Ryd( 2p) 0.00048 2.77992 29 H 4 py Ryd( 2p) 0.00039 2.47316 30 H 4 pz Ryd( 2p) 0.00066 2.40560 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12513 1.99982 6.11102 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 -0.0751 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 -0.0751 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 -14.16768 5. LP ( 1) N 1 1.99721 -0.31759 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20804 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 2.40909 12. RY*( 7) N 1 0.00000 2.29072 13. RY*( 8) N 1 0.00000 2.29050 14. RY*( 9) N 1 0.00000 2.40932 15. RY*( 10) N 1 0.00000 2.08106 16. RY*( 1) H 2 0.00112 1.11309 17. RY*( 2) H 2 0.00045 1.84866 18. RY*( 3) H 2 0.00034 2.31978 19. RY*( 4) H 2 0.00000 2.94716 20. RY*( 1) H 3 0.00112 1.11309 21. RY*( 2) H 3 0.00045 1.84866 22. RY*( 3) H 3 0.00034 2.31978 23. RY*( 4) H 3 0.00000 2.94716 24. RY*( 1) H 4 0.00112 1.11309 25. RY*( 2) H 4 0.00045 1.84866 26. RY*( 3) H 4 0.00034 2.31978 27. RY*( 4) H 4 0.00000 2.94716 28. BD*( 1) N 1 - H 2 0.00000 0.48617 29. BD*( 1) N 1 - H 3 0.00000 0.48617 30. BD*( 1) N 1 - H 4 0.00000 0.48617 ------------------------------- 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= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000022549 2 1 0.000000000 -0.000004684 0.000007516 3 1 0.000004056 0.000002342 0.000007516 4 1 -0.000004056 0.000002342 0.000007516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022549 RMS 0.000007873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007247 RMS 0.000006264 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.44662 R2 0.00000 0.44662 R3 0.00000 0.00000 0.44662 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00791 ITU= 0 Eigenvalues --- 0.06639 0.16000 0.16000 0.44662 0.44662 Eigenvalues --- 0.44662 RFO step: Lambda= 0.00000000D+00 EMin= 6.63920745D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.83D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92370 -0.00001 0.00000 -0.00002 -0.00002 1.92368 R2 1.92370 -0.00001 0.00000 -0.00002 -0.00002 1.92368 R3 1.92370 -0.00001 0.00000 -0.00002 -0.00002 1.92368 A1 1.84553 0.00000 0.00000 0.00005 0.00005 1.84558 A2 1.84553 0.00001 0.00000 0.00005 0.00005 1.84558 A3 1.84553 0.00001 0.00000 0.00005 0.00005 1.84558 D1 -1.95227 -0.00001 0.00000 -0.00010 -0.00010 -1.95237 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000066 0.001800 YES RMS Displacement 0.000031 0.001200 YES Predicted change in Energy=-8.501455D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.018 -DE/DX = 0.0 ! ! R3 R(1,4) 1.018 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.7412 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7412 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7412 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.8571 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.119249 2 1 0 0.000000 0.937164 -0.278248 3 1 0 -0.811608 -0.468582 -0.278248 4 1 0 0.811608 -0.468582 -0.278248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017979 0.000000 3 H 1.017979 1.623216 0.000000 4 H 1.017979 1.623216 1.623216 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 0.119249 2 1 0 0.000000 0.937164 -0.278248 3 1 0 -0.811608 -0.468582 -0.278248 4 1 0 0.811608 -0.468582 -0.278248 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7201764 293.7201764 190.3177228 1|1| IMPERIAL COLLEGE-CHWS-139|FOpt|RB3LYP|6-31G(d,p)|H3N1|NW1315|15-F eb-2016|0||# opt rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||N H3 Optimisation||0,1|N,0.,0.,0.11924902|H,-0.000000001,0.9371644,-0.27 824771|H,-0.8116081774,-0.4685822009,-0.27824771|H,0.8116081784,-0.468 5821991,-0.27824771||Version=EM64W-G09RevD.01|State=1-A1|HF=-56.557768 6|RMSD=7.602e-010|RMSF=7.873e-006|Dipole=0.,0.,-0.7265179|Quadrupole=0 .6351991,0.6351991,-1.2703982,0.,0.,0.|PG=C03V [C3(N1),3SGV(H1)]||@ JUST WHEN YOU THINK YOU'VE GOT THE WORLD ON A STRING, YOU FIND OUT IT'S YOUR LEASH. Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 15 15:27:17 2016.