Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 460. 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-Mar-2016 ****************************************** %chk=H:\1styearlab\Jiahao_NH3_optif_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral= grid=ultrafine ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=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=-5,75=-5/1,2,3; 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=4/3(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=-5,75=-5/1,2,3; 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=4/3(-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. -0.13 H 0. 1.22565 0.30333 H 1.06145 -0.61283 0.30333 H -1.06145 -0.61283 0.30333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3 estimate D2E/DX2 ! ! R2 R(1,3) 1.3 estimate D2E/DX2 ! ! R3 R(1,4) 1.3 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 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 -0.130000 2 1 0 0.000000 1.225652 0.303333 3 1 0 1.061446 -0.612826 0.303333 4 1 0 -1.061446 -0.612826 0.303333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.300000 0.000000 3 H 1.300000 2.122891 0.000000 4 H 1.300000 2.122891 2.122891 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 0.130000 2 1 0 0.000000 1.225652 -0.303333 3 1 0 -1.061446 -0.612826 -0.303333 4 1 0 1.061446 -0.612826 -0.303333 --------------------------------------------------------------------- Rotational constants (GHZ): 184.5870003 184.5870003 111.2696327 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 9.2960636629 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= 4.89D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (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=993785. 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) = -56.4439718831 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0222 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.37340 -0.75487 -0.38983 -0.38983 -0.24442 Alpha virt. eigenvalues -- -0.01286 0.07282 0.07282 0.66974 0.73400 Alpha virt. eigenvalues -- 0.73553 0.73553 0.78745 0.78745 1.03815 Alpha virt. eigenvalues -- 1.50150 1.50150 1.71000 1.80099 1.80099 Alpha virt. eigenvalues -- 1.99855 2.17066 2.17066 2.35923 2.46294 Alpha virt. eigenvalues -- 2.46294 2.72578 3.13013 3.13013 3.69004 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.37340 -0.75487 -0.38983 -0.38983 -0.24442 1 1 N 1S 0.99298 -0.20622 0.00000 0.00000 -0.07456 2 2S 0.03368 0.44543 0.00000 0.00000 0.15885 3 2PX 0.00000 0.00000 0.00000 0.44473 0.00000 4 2PY 0.00000 0.00000 0.44473 0.00000 0.00000 5 2PZ -0.00136 -0.07872 0.00000 0.00000 0.54559 6 3S 0.00293 0.49064 0.00000 0.00000 0.35776 7 3PX 0.00000 0.00000 0.00000 0.25080 0.00000 8 3PY 0.00000 0.00000 0.25080 0.00000 0.00000 9 3PZ 0.00054 -0.04665 0.00000 0.00000 0.42821 10 4XX -0.00784 -0.00240 -0.01106 0.00000 -0.00130 11 4YY -0.00784 -0.00240 0.01106 0.00000 -0.00130 12 4ZZ -0.00776 -0.01288 0.00000 0.00000 -0.03060 13 4XY 0.00000 0.00000 0.00000 -0.01277 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.02306 0.00000 15 4YZ 0.00000 0.00000 -0.02306 0.00000 0.00000 16 2 H 1S 0.00021 0.10053 0.26133 0.00000 -0.08810 17 2S -0.00017 0.03280 0.26594 0.00000 -0.13661 18 3PX 0.00000 0.00000 0.00000 0.00780 0.00000 19 3PY -0.00014 -0.01273 -0.01332 0.00000 0.00405 20 3PZ 0.00002 0.00401 0.00601 0.00000 0.01133 21 3 H 1S 0.00021 0.10053 -0.13067 -0.22632 -0.08810 22 2S -0.00017 0.03280 -0.13297 -0.23031 -0.13661 23 3PX 0.00012 0.01103 -0.00915 -0.00804 -0.00351 24 3PY 0.00007 0.00637 0.00252 -0.00915 -0.00203 25 3PZ 0.00002 0.00401 -0.00300 -0.00520 0.01133 26 4 H 1S 0.00021 0.10053 -0.13067 0.22632 -0.08810 27 2S -0.00017 0.03280 -0.13297 0.23031 -0.13661 28 3PX -0.00012 -0.01103 0.00915 -0.00804 0.00351 29 3PY 0.00007 0.00637 0.00252 0.00915 -0.00203 30 3PZ 0.00002 0.00401 -0.00300 0.00520 0.01133 6 7 8 9 10 (A1)--V (E)--V (E)--V (A1)--V (A1)--V Eigenvalues -- -0.01286 0.07282 0.07282 0.66974 0.73400 1 1 N 1S -0.11667 0.00000 0.00000 0.01107 0.02739 2 2S 0.20885 0.00000 0.00000 -0.23727 -0.45688 3 2PX 0.00000 0.00000 0.48588 0.00000 0.00000 4 2PY 0.00000 -0.48588 0.00000 0.00000 0.00000 5 2PZ -0.28806 0.00000 0.00000 0.66939 -0.70610 6 3S 1.02183 0.00000 0.00000 0.79789 0.80903 7 3PX 0.00000 0.00000 0.74037 0.00000 0.00000 8 3PY 0.00000 -0.74037 0.00000 0.00000 0.00000 9 3PZ -0.39079 0.00000 0.00000 -0.72970 0.77243 10 4XX -0.03197 -0.01169 0.00000 0.03830 -0.02784 11 4YY -0.03197 0.01169 0.00000 0.03830 -0.02784 12 4ZZ -0.01268 0.00000 0.00000 -0.07975 -0.13815 13 4XY 0.00000 0.00000 0.01349 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.00665 0.00000 0.00000 15 4YZ 0.00000 0.00665 0.00000 0.00000 0.00000 16 2 H 1S -0.13822 0.17675 0.00000 0.51660 0.42315 17 2S -0.63893 1.00734 0.00000 -0.64215 -0.37941 18 3PX 0.00000 0.00000 0.01067 0.00000 0.00000 19 3PY -0.00950 0.01344 0.00000 0.03673 0.01148 20 3PZ -0.00165 -0.00875 0.00000 -0.00963 0.03507 21 3 H 1S -0.13822 -0.08838 0.15307 0.51660 0.42315 22 2S -0.63893 -0.50367 0.87238 -0.64215 -0.37941 23 3PX 0.00823 0.01044 -0.00741 -0.03181 -0.00994 24 3PY 0.00475 -0.00464 -0.01044 -0.01837 -0.00574 25 3PZ -0.00165 0.00437 -0.00757 -0.00963 0.03507 26 4 H 1S -0.13822 -0.08838 -0.15307 0.51660 0.42315 27 2S -0.63893 -0.50367 -0.87238 -0.64215 -0.37941 28 3PX -0.00823 -0.01044 -0.00741 0.03181 0.00994 29 3PY 0.00475 -0.00464 0.01044 -0.01837 -0.00574 30 3PZ -0.00165 0.00437 0.00757 -0.00963 0.03507 11 12 13 14 15 (E)--V (E)--V (E)--V (E)--V (A1)--V Eigenvalues -- 0.73553 0.73553 0.78745 0.78745 1.03815 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.05201 2 2S 0.00000 0.00000 0.00000 0.00000 -1.46176 3 2PX -0.17850 0.00000 -0.96101 0.00000 0.00000 4 2PY 0.00000 0.17850 0.00000 -0.96101 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.19280 6 3S 0.00000 0.00000 0.00000 0.00000 2.99357 7 3PX 0.21098 0.00000 1.56539 0.00000 0.00000 8 3PY 0.00000 -0.21098 0.00000 1.56539 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.52117 10 4XX 0.00000 0.15016 0.00000 0.05868 -0.37083 11 4YY 0.00000 -0.15016 0.00000 -0.05868 -0.37083 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.13331 13 4XY -0.17339 0.00000 0.06775 0.00000 0.00000 14 4XZ -0.10242 0.00000 0.03148 0.00000 0.00000 15 4YZ 0.00000 0.10242 0.00000 0.03148 0.00000 16 2 H 1S 0.00000 -0.96748 0.00000 -0.08844 -0.25789 17 2S 0.00000 1.15367 0.00000 -0.70304 -0.47146 18 3PX -0.05462 0.00000 0.06511 0.00000 0.00000 19 3PY 0.00000 0.01506 0.00000 0.09512 0.00821 20 3PZ 0.00000 0.01255 0.00000 -0.01365 -0.06463 21 3 H 1S -0.83786 0.48374 0.07659 0.04422 -0.25789 22 2S 0.99911 -0.57684 0.60885 0.35152 -0.47146 23 3PX -0.02495 -0.01713 0.08762 0.01299 -0.00711 24 3PY 0.01713 0.04473 0.01299 0.07261 -0.00410 25 3PZ 0.01087 -0.00627 0.01182 0.00682 -0.06463 26 4 H 1S 0.83786 0.48374 -0.07659 0.04422 -0.25789 27 2S -0.99911 -0.57684 -0.60885 0.35152 -0.47146 28 3PX -0.02495 0.01713 0.08762 -0.01299 0.00711 29 3PY -0.01713 0.04473 -0.01299 0.07261 -0.00410 30 3PZ -0.01087 -0.00627 -0.01182 0.00682 -0.06463 16 17 18 19 20 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 1.50150 1.50150 1.71000 1.80099 1.80099 1 1 N 1S 0.00000 0.00000 -0.01181 0.00000 0.00000 2 2S 0.00000 0.00000 0.37450 0.00000 0.00000 3 2PX -0.05033 0.00000 0.00000 0.27622 0.00000 4 2PY 0.00000 -0.05033 0.00000 0.00000 0.27622 5 2PZ 0.00000 0.00000 -0.12494 0.00000 0.00000 6 3S 0.00000 0.00000 -0.45258 0.00000 0.00000 7 3PX 0.15556 0.00000 0.00000 -0.28830 0.00000 8 3PY 0.00000 0.15556 0.00000 0.00000 -0.28830 9 3PZ 0.00000 0.00000 0.29186 0.00000 0.00000 10 4XX 0.00000 -0.39801 -0.36987 0.00000 0.44076 11 4YY 0.00000 0.39801 -0.36987 0.00000 -0.44076 12 4ZZ 0.00000 0.00000 0.80437 0.00000 0.00000 13 4XY -0.45958 0.00000 0.00000 0.50895 0.00000 14 4XZ 0.60106 0.00000 0.00000 0.42887 0.00000 15 4YZ 0.00000 0.60106 0.00000 0.00000 0.42887 16 2 H 1S 0.00000 -0.07747 0.22619 0.00000 0.46761 17 2S 0.00000 -0.01044 -0.00973 0.00000 -0.24375 18 3PX -0.26121 0.00000 0.00000 0.13012 0.00000 19 3PY 0.00000 0.08815 0.08445 0.00000 0.41735 20 3PZ 0.00000 0.31259 -0.24333 0.00000 0.00027 21 3 H 1S 0.06710 0.03874 0.22619 -0.40496 -0.23380 22 2S 0.00904 0.00522 -0.00973 0.21110 0.12188 23 3PX 0.00081 0.15128 -0.07313 0.34554 0.12438 24 3PY 0.15128 -0.17387 -0.04222 0.12438 0.20192 25 3PZ -0.27071 -0.15630 -0.24333 -0.00023 -0.00013 26 4 H 1S -0.06710 0.03874 0.22619 0.40496 -0.23380 27 2S -0.00904 0.00522 -0.00973 -0.21110 0.12188 28 3PX 0.00081 -0.15128 0.07313 0.34554 -0.12438 29 3PY -0.15128 -0.17387 -0.04222 -0.12438 0.20192 30 3PZ 0.27071 -0.15630 -0.24333 0.00023 -0.00013 21 22 23 24 25 (A2)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 1.99855 2.17066 2.17066 2.35923 2.46294 1 1 N 1S 0.00000 0.00000 0.00000 -0.02005 0.00000 2 2S 0.00000 0.00000 0.00000 -0.12241 0.00000 3 2PX 0.00000 -0.06924 0.00000 0.00000 0.08479 4 2PY 0.00000 0.00000 0.06924 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.10145 0.00000 6 3S 0.00000 0.00000 0.00000 0.42359 0.00000 7 3PX 0.00000 0.39081 0.00000 0.00000 -0.31402 8 3PY 0.00000 0.00000 -0.39081 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.43577 0.00000 10 4XX 0.00000 0.00000 -0.04193 -0.22945 0.00000 11 4YY 0.00000 0.00000 0.04193 -0.22945 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.40563 0.00000 13 4XY 0.00000 0.04842 0.00000 0.00000 -0.49044 14 4XZ 0.00000 0.33660 0.00000 0.00000 0.43869 15 4YZ 0.00000 0.00000 -0.33660 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.00706 -0.02756 0.00000 17 2S 0.00000 0.00000 0.17940 -0.12049 0.00000 18 3PX 0.57776 -0.43070 0.00000 0.00000 0.67479 19 3PY 0.00000 0.00000 0.13695 0.28319 0.00000 20 3PZ 0.00000 0.00000 0.66510 0.50480 0.00000 21 3 H 1S 0.00000 0.00612 -0.00353 -0.02756 -0.02458 22 2S 0.00000 0.15537 -0.08970 -0.12049 -0.10189 23 3PX -0.28888 -0.21039 -0.12720 -0.24525 0.07027 24 3PY 0.50035 0.12720 0.35727 -0.14159 -0.34902 25 3PZ 0.00000 0.57599 -0.33255 0.50480 0.26500 26 4 H 1S 0.00000 -0.00612 -0.00353 -0.02756 0.02458 27 2S 0.00000 -0.15537 -0.08970 -0.12049 0.10189 28 3PX -0.28888 -0.21039 0.12720 0.24525 0.07027 29 3PY -0.50035 -0.12720 0.35727 -0.14159 0.34902 30 3PZ 0.00000 -0.57599 -0.33255 0.50480 -0.26500 26 27 28 29 30 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.46294 2.72578 3.13013 3.13013 3.69004 1 1 N 1S 0.00000 -0.20189 0.00000 0.00000 -0.39791 2 2S 0.00000 -0.01450 0.00000 0.00000 1.37386 3 2PX 0.00000 0.00000 0.00000 0.11257 0.00000 4 2PY 0.08479 0.00000 0.11257 0.00000 0.00000 5 2PZ 0.00000 -0.06236 0.00000 0.00000 0.09476 6 3S 0.00000 2.04796 0.00000 0.00000 1.87070 7 3PX 0.00000 0.00000 0.00000 0.83305 0.00000 8 3PY -0.31402 0.00000 0.83305 0.00000 0.00000 9 3PZ 0.00000 -0.40329 0.00000 0.00000 -0.08107 10 4XX -0.42474 -0.12682 -0.65952 0.00000 -1.46581 11 4YY 0.42474 -0.12682 0.65952 0.00000 -1.46581 12 4ZZ 0.00000 -0.92512 0.00000 0.00000 -1.27548 13 4XY 0.00000 0.00000 0.00000 -0.76154 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.56567 0.00000 15 4YZ 0.43869 0.00000 -0.56567 0.00000 0.00000 16 2 H 1S 0.02838 -0.16226 -0.35650 0.00000 0.09256 17 2S 0.11765 -0.43911 -0.50299 0.00000 -0.19599 18 3PX 0.00000 0.00000 0.00000 -0.06488 0.00000 19 3PY -0.13124 0.58336 0.87206 0.00000 -0.26296 20 3PZ -0.30600 -0.20744 -0.32089 0.00000 0.11731 21 3 H 1S -0.01419 -0.16226 0.17825 0.30874 0.09256 22 2S -0.05883 -0.43911 0.25149 0.43560 -0.19599 23 3PX -0.34902 -0.50520 0.40571 0.63783 0.22773 24 3PY 0.47328 -0.29168 0.16936 0.40571 0.13148 25 3PZ 0.15300 -0.20744 0.16044 0.27790 0.11731 26 4 H 1S -0.01419 -0.16226 0.17825 -0.30874 0.09256 27 2S -0.05883 -0.43911 0.25149 -0.43560 -0.19599 28 3PX 0.34902 0.50520 -0.40571 0.63783 -0.22773 29 3PY 0.47328 -0.29168 0.16936 -0.40571 0.13148 30 3PZ 0.15300 -0.20744 0.16044 -0.27790 0.11731 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06821 2 2S -0.14051 0.44954 3 2PX 0.00000 0.00000 0.39558 4 2PY 0.00000 0.00000 0.00000 0.39558 5 2PZ -0.05159 0.10311 0.00000 0.00000 0.60772 6 3S -0.24989 0.55094 0.00000 0.00000 0.31312 7 3PX 0.00000 0.00000 0.22308 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22308 0.00000 9 3PZ -0.04354 0.09451 0.00000 0.00000 0.47459 10 4XX -0.01438 -0.00308 0.00000 -0.00984 -0.00102 11 4YY -0.01438 -0.00308 0.00000 0.00984 -0.00102 12 4ZZ -0.00553 -0.02172 0.00000 0.00000 -0.03134 13 4XY 0.00000 0.00000 -0.01136 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02051 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02051 0.00000 16 2 H 1S -0.02791 0.06158 0.00000 0.23245 -0.11196 17 2S 0.00650 -0.01419 0.00000 0.23654 -0.15423 18 3PX 0.00000 0.00000 0.00693 0.00000 0.00000 19 3PY 0.00436 -0.01007 0.00000 -0.01185 0.00643 20 3PZ -0.00330 0.00717 0.00000 0.00534 0.01174 21 3 H 1S -0.02791 0.06158 -0.20130 -0.11622 -0.11196 22 2S 0.00650 -0.01419 -0.20485 -0.11827 -0.15423 23 3PX -0.00378 0.00872 -0.00715 -0.00813 -0.00556 24 3PY -0.00218 0.00503 -0.00813 0.00224 -0.00321 25 3PZ -0.00330 0.00717 -0.00463 -0.00267 0.01174 26 4 H 1S -0.02791 0.06158 0.20130 -0.11622 -0.11196 27 2S 0.00650 -0.01419 0.20485 -0.11827 -0.15423 28 3PX 0.00378 -0.00872 -0.00715 0.00813 0.00556 29 3PY -0.00218 0.00503 0.00813 0.00224 -0.00321 30 3PZ -0.00330 0.00717 0.00463 -0.00267 0.01174 6 7 8 9 10 6 3S 0.73744 7 3PX 0.00000 0.12580 8 3PY 0.00000 0.00000 0.12580 9 3PZ 0.26061 0.00000 0.00000 0.37107 10 4XX -0.00333 0.00000 -0.00555 -0.00090 0.00038 11 4YY -0.00333 0.00000 0.00555 -0.00090 -0.00011 12 4ZZ -0.03459 0.00000 0.00000 -0.02501 0.00026 13 4XY 0.00000 -0.00641 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01157 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01157 0.00000 0.00051 16 2 H 1S 0.03561 0.00000 0.13109 -0.08483 -0.00604 17 2S -0.06556 0.00000 0.13340 -0.12005 -0.00568 18 3PX 0.00000 0.00391 0.00000 0.00000 0.00000 19 3PY -0.00960 0.00000 -0.00668 0.00466 0.00035 20 3PZ 0.01204 0.00000 0.00301 0.00933 -0.00018 21 3 H 1S 0.03561 -0.11352 -0.06554 -0.08483 0.00263 22 2S -0.06556 -0.11552 -0.06670 -0.12005 0.00314 23 3PX 0.00831 -0.00403 -0.00459 -0.00403 0.00016 24 3PY 0.00480 -0.00459 0.00126 -0.00233 -0.00008 25 3PZ 0.01204 -0.00261 -0.00151 0.00933 0.00002 26 4 H 1S 0.03561 0.11352 -0.06554 -0.08483 0.00263 27 2S -0.06556 0.11552 -0.06670 -0.12005 0.00314 28 3PX -0.00831 -0.00403 0.00459 0.00403 -0.00016 29 3PY 0.00480 0.00459 0.00126 -0.00233 -0.00008 30 3PZ 0.01204 0.00261 -0.00151 0.00933 0.00002 11 12 13 14 15 11 4YY 0.00038 12 4ZZ 0.00026 0.00233 13 4XY 0.00000 0.00000 0.00033 14 4XZ 0.00000 0.00000 0.00059 0.00106 15 4YZ -0.00051 0.00000 0.00000 0.00000 0.00106 16 2 H 1S 0.00552 0.00280 0.00000 0.00000 -0.01205 17 2S 0.00608 0.00752 0.00000 0.00000 -0.01227 18 3PX 0.00000 0.00000 -0.00020 -0.00036 0.00000 19 3PY -0.00024 0.00008 0.00000 0.00000 0.00061 20 3PZ 0.00008 -0.00080 0.00000 0.00000 -0.00028 21 3 H 1S -0.00315 0.00280 0.00578 0.01044 0.00603 22 2S -0.00274 0.00752 0.00588 0.01062 0.00613 23 3PX -0.00025 -0.00007 0.00021 0.00037 0.00042 24 3PY 0.00003 -0.00004 0.00023 0.00042 -0.00012 25 3PZ -0.00012 -0.00080 0.00013 0.00024 0.00014 26 4 H 1S -0.00315 0.00280 -0.00578 -0.01044 0.00603 27 2S -0.00274 0.00752 -0.00588 -0.01062 0.00613 28 3PX 0.00025 0.00007 0.00021 0.00037 -0.00042 29 3PY 0.00003 -0.00004 -0.00023 -0.00042 -0.00012 30 3PZ -0.00012 -0.00080 -0.00013 -0.00024 0.00014 16 17 18 19 20 16 2 H 1S 0.17232 17 2S 0.16966 0.18092 18 3PX 0.00000 0.00000 0.00012 19 3PY -0.01024 -0.00903 0.00000 0.00071 20 3PZ 0.00195 0.00036 0.00000 -0.00017 0.00036 21 3 H 1S -0.03256 -0.03883 -0.00353 0.00021 -0.00276 22 2S -0.03883 -0.03125 -0.00359 0.00160 -0.00443 23 3PX -0.00194 -0.00318 -0.00013 -0.00007 -0.00010 24 3PY 0.00295 0.00231 -0.00014 -0.00025 0.00004 25 3PZ -0.00276 -0.00443 -0.00008 0.00007 0.00025 26 4 H 1S -0.03256 -0.03883 0.00353 0.00021 -0.00276 27 2S -0.03883 -0.03125 0.00359 0.00160 -0.00443 28 3PX 0.00194 0.00318 -0.00013 0.00007 0.00010 29 3PY 0.00295 0.00231 0.00014 -0.00025 0.00004 30 3PZ -0.00276 -0.00443 0.00008 0.00007 0.00025 21 22 23 24 25 21 3 H 1S 0.17232 22 2S 0.16966 0.18092 23 3PX 0.00887 0.00782 0.00056 24 3PY 0.00512 0.00451 0.00026 0.00027 25 3PZ 0.00195 0.00036 0.00015 0.00009 0.00036 26 4 H 1S -0.03256 -0.03883 0.00158 -0.00316 -0.00276 27 2S -0.03883 -0.03125 0.00041 -0.00391 -0.00443 28 3PX -0.00158 -0.00041 -0.00031 0.00004 0.00002 29 3PY -0.00316 -0.00391 -0.00004 -0.00007 -0.00011 30 3PZ -0.00276 -0.00443 -0.00002 -0.00011 0.00025 26 27 28 29 30 26 4 H 1S 0.17232 27 2S 0.16966 0.18092 28 3PX -0.00887 -0.00782 0.00056 29 3PY 0.00512 0.00451 -0.00026 0.00027 30 3PZ 0.00195 0.00036 -0.00015 0.00009 0.00036 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06821 2 2S -0.03122 0.44954 3 2PX 0.00000 0.00000 0.39558 4 2PY 0.00000 0.00000 0.00000 0.39558 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.60772 6 3S -0.04295 0.42726 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11584 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11584 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.24645 10 4XX -0.00073 -0.00196 0.00000 0.00000 0.00000 11 4YY -0.00073 -0.00196 0.00000 0.00000 0.00000 12 4ZZ -0.00028 -0.01382 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 -0.00024 0.00692 0.00000 0.03643 0.00620 17 2S 0.00036 -0.00441 0.00000 0.04045 0.00932 18 3PX 0.00000 0.00000 0.00034 0.00000 0.00000 19 3PY -0.00003 0.00141 0.00000 0.00231 0.00055 20 3PZ -0.00001 0.00036 0.00000 0.00046 0.00021 21 3 H 1S -0.00024 0.00692 0.02732 0.00911 0.00620 22 2S 0.00036 -0.00441 0.03034 0.01011 0.00932 23 3PX -0.00002 0.00106 0.00096 0.00086 0.00042 24 3PY -0.00001 0.00035 0.00086 -0.00003 0.00014 25 3PZ -0.00001 0.00036 0.00035 0.00012 0.00021 26 4 H 1S -0.00024 0.00692 0.02732 0.00911 0.00620 27 2S 0.00036 -0.00441 0.03034 0.01011 0.00932 28 3PX -0.00002 0.00106 0.00096 0.00086 0.00042 29 3PY -0.00001 0.00035 0.00086 -0.00003 0.00014 30 3PZ -0.00001 0.00036 0.00035 0.00012 0.00021 6 7 8 9 10 6 3S 0.73744 7 3PX 0.00000 0.12580 8 3PY 0.00000 0.00000 0.12580 9 3PZ 0.00000 0.00000 0.00000 0.37107 10 4XX -0.00223 0.00000 0.00000 0.00000 0.00038 11 4YY -0.00223 0.00000 0.00000 0.00000 -0.00004 12 4ZZ -0.02318 0.00000 0.00000 0.00000 0.00009 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 0.00987 0.00000 0.05956 0.01363 -0.00037 17 2S -0.03719 0.00000 0.06974 0.02219 -0.00157 18 3PX 0.00000 0.00062 0.00000 0.00000 0.00000 19 3PY 0.00163 0.00000 0.00096 0.00050 -0.00002 20 3PZ 0.00072 0.00000 0.00032 0.00113 0.00000 21 3 H 1S 0.00987 0.04467 0.01489 0.01363 0.00058 22 2S -0.03719 0.05230 0.01743 0.02219 0.00106 23 3PX 0.00122 0.00028 0.00060 0.00037 0.00003 24 3PY 0.00041 0.00060 0.00011 0.00012 -0.00001 25 3PZ 0.00072 0.00024 0.00008 0.00113 0.00000 26 4 H 1S 0.00987 0.04467 0.01489 0.01363 0.00058 27 2S -0.03719 0.05230 0.01743 0.02219 0.00106 28 3PX 0.00122 0.00028 0.00060 0.00037 0.00003 29 3PY 0.00041 0.00060 0.00011 0.00012 -0.00001 30 3PZ 0.00072 0.00024 0.00008 0.00113 0.00000 11 12 13 14 15 11 4YY 0.00038 12 4ZZ 0.00009 0.00233 13 4XY 0.00000 0.00000 0.00033 14 4XZ 0.00000 0.00000 0.00000 0.00106 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00106 16 2 H 1S 0.00150 0.00025 0.00000 0.00000 0.00155 17 2S 0.00217 0.00215 0.00000 0.00000 0.00060 18 3PX 0.00000 0.00000 -0.00003 0.00002 0.00000 19 3PY 0.00007 -0.00001 0.00000 0.00000 0.00012 20 3PZ 0.00001 0.00002 0.00000 0.00000 -0.00001 21 3 H 1S -0.00036 0.00025 0.00091 0.00116 0.00039 22 2S -0.00081 0.00215 0.00035 0.00045 0.00015 23 3PX -0.00003 -0.00001 0.00004 0.00005 0.00005 24 3PY 0.00000 0.00000 0.00001 0.00005 0.00000 25 3PZ -0.00001 0.00002 0.00001 -0.00001 0.00000 26 4 H 1S -0.00036 0.00025 0.00091 0.00116 0.00039 27 2S -0.00081 0.00215 0.00035 0.00045 0.00015 28 3PX -0.00003 -0.00001 0.00004 0.00005 0.00005 29 3PY 0.00000 0.00000 0.00001 0.00005 0.00000 30 3PZ -0.00001 0.00002 0.00001 -0.00001 0.00000 16 17 18 19 20 16 2 H 1S 0.17232 17 2S 0.11169 0.18092 18 3PX 0.00000 0.00000 0.00012 19 3PY 0.00000 0.00000 0.00000 0.00071 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00036 21 3 H 1S -0.00013 -0.00310 0.00001 0.00000 0.00000 22 2S -0.00310 -0.00853 0.00011 -0.00008 0.00000 23 3PX 0.00000 -0.00010 0.00000 0.00000 0.00000 24 3PY 0.00001 0.00012 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00013 -0.00310 0.00001 0.00000 0.00000 27 2S -0.00310 -0.00853 0.00011 -0.00008 0.00000 28 3PX 0.00000 -0.00010 0.00000 0.00000 0.00000 29 3PY 0.00001 0.00012 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.17232 22 2S 0.11169 0.18092 23 3PX 0.00000 0.00000 0.00056 24 3PY 0.00000 0.00000 0.00000 0.00027 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00036 26 4 H 1S -0.00013 -0.00310 0.00001 0.00000 0.00000 27 2S -0.00310 -0.00853 0.00002 0.00000 0.00000 28 3PX 0.00001 0.00002 0.00000 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 0.17232 27 2S 0.11169 0.18092 28 3PX 0.00000 0.00000 0.00056 29 3PY 0.00000 0.00000 0.00000 0.00027 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00036 Gross orbital populations: 1 1 1 N 1S 1.99252 2 2S 0.84067 3 2PX 0.63141 4 2PY 0.63141 5 2PZ 0.90305 6 3S 1.01917 7 3PX 0.43846 8 3PY 0.43846 9 3PZ 0.72987 10 4XX -0.00315 11 4YY -0.00315 12 4ZZ -0.02757 13 4XY 0.00295 14 4XZ 0.00448 15 4YZ 0.00448 16 2 H 1S 0.41286 17 2S 0.37320 18 3PX 0.00130 19 3PY 0.00805 20 3PZ 0.00356 21 3 H 1S 0.41286 22 2S 0.37320 23 3PX 0.00636 24 3PY 0.00299 25 3PZ 0.00356 26 4 H 1S 0.41286 27 2S 0.37320 28 3PX 0.00636 29 3PY 0.00299 30 3PZ 0.00356 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.850794 0.250760 0.250760 0.250760 2 H 0.250760 0.577813 -0.014799 -0.014799 3 H 0.250760 -0.014799 0.577813 -0.014799 4 H 0.250760 -0.014799 -0.014799 0.577813 Mulliken charges: 1 1 N -0.603074 2 H 0.201025 3 H 0.201025 4 H 0.201025 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 33.5974 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.5008 Tot= 1.5008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0801 YY= -6.0801 ZZ= -9.4890 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1363 YY= 1.1363 ZZ= -2.2726 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.7433 ZZZ= -0.6886 XYY= 0.0000 XXY= -1.7433 XXZ= -0.8503 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8503 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -14.3995 YYYY= -14.3995 ZZZZ= -11.3160 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.6554 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.7998 XXZZ= -4.6054 YYZZ= -4.6054 XXYZ= 0.6554 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.296063662912D+00 E-N=-1.498729313603D+02 KE= 5.521577220675D+01 Symmetry A' KE= 5.300907535030D+01 Symmetry A" KE= 2.206696856451D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.373400 21.973918 2 (A1)--O -0.754874 1.844370 3 (E)--O -0.389831 1.103348 4 (E)--O -0.389831 1.103348 5 (A1)--O -0.244425 1.582901 6 (A1)--V -0.012856 1.227495 7 (E)--V 0.072815 1.307561 8 (E)--V 0.072815 1.307561 9 (A1)--V 0.669741 2.332543 10 (A1)--V 0.734000 2.340885 11 (E)--V 0.735530 1.853598 12 (E)--V 0.735530 1.853598 13 (E)--V 0.787454 2.631462 14 (E)--V 0.787454 2.631462 15 (A1)--V 1.038153 2.035396 16 (E)--V 1.501497 2.439321 17 (E)--V 1.501497 2.439321 18 (A1)--V 1.709999 2.770309 19 (E)--V 1.800993 2.936298 20 (E)--V 1.800993 2.936298 21 (A2)--V 1.998554 2.762356 22 (E)--V 2.170663 2.964441 23 (E)--V 2.170663 2.964441 24 (A1)--V 2.359233 3.183245 25 (E)--V 2.462935 3.372199 26 (E)--V 2.462935 3.372199 27 (A1)--V 2.725781 4.284831 28 (E)--V 3.130125 4.244114 29 (E)--V 3.130125 4.244114 30 (A1)--V 3.690040 8.808469 Total kinetic energy from orbitals= 5.521577220675D+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) 1.99989 -14.28388 2 N 1 S Val( 2S) 1.72474 -0.67311 3 N 1 S Ryd( 3S) 0.00122 1.07696 4 N 1 S Ryd( 4S) 0.00000 3.56395 5 N 1 px Val( 2p) 1.31331 -0.20292 6 N 1 px Ryd( 3p) 0.00012 0.82214 7 N 1 py Val( 2p) 1.31331 -0.20292 8 N 1 py Ryd( 3p) 0.00012 0.82214 9 N 1 pz Val( 2p) 1.72087 -0.21258 10 N 1 pz Ryd( 3p) 0.00043 0.72200 11 N 1 dxy Ryd( 3d) 0.00038 2.12174 12 N 1 dxz Ryd( 3d) 0.00120 1.97304 13 N 1 dyz Ryd( 3d) 0.00120 1.97304 14 N 1 dx2y2 Ryd( 3d) 0.00038 2.12174 15 N 1 dz2 Ryd( 3d) 0.00105 1.91766 16 H 2 S Val( 1S) 0.63859 -0.06565 17 H 2 S Ryd( 2S) 0.00087 0.70543 18 H 2 px Ryd( 2p) 0.00010 2.14200 19 H 2 py Ryd( 2p) 0.00063 2.55986 20 H 2 pz Ryd( 2p) 0.00040 2.17346 21 H 3 S Val( 1S) 0.63859 -0.06565 22 H 3 S Ryd( 2S) 0.00087 0.70543 23 H 3 px Ryd( 2p) 0.00050 2.45540 24 H 3 py Ryd( 2p) 0.00023 2.24647 25 H 3 pz Ryd( 2p) 0.00040 2.17346 26 H 4 S Val( 1S) 0.63859 -0.06565 27 H 4 S Ryd( 2S) 0.00087 0.70543 28 H 4 px Ryd( 2p) 0.00050 2.45540 29 H 4 py Ryd( 2p) 0.00023 2.24647 30 H 4 pz Ryd( 2p) 0.00040 2.17346 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.07823 1.99989 6.07222 0.00612 8.07823 H 2 0.35941 0.00000 0.63859 0.00200 0.64059 H 3 0.35941 0.00000 0.63859 0.00200 0.64059 H 4 0.35941 0.00000 0.63859 0.00200 0.64059 ======================================================================= * Total * 0.00000 1.99989 7.98800 0.01212 10.00000 Natural Population -------------------------------------------------------- Core 1.99989 ( 99.9943% of 2) Valence 7.98800 ( 99.8499% of 8) Natural Minimal Basis 9.98788 ( 99.8788% of 10) Natural Rydberg Basis 0.01212 ( 0.1212% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.72)2p( 4.35) H 2 1S( 0.64) H 3 1S( 0.64) H 4 1S( 0.64) 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 9.98851 0.01149 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99989 ( 99.994% of 2) Valence Lewis 7.98862 ( 99.858% of 8) ================== ============================ Total Lewis 9.98851 ( 99.885% of 10) ----------------------------------------------------- Valence non-Lewis 0.00732 ( 0.073% of 10) Rydberg non-Lewis 0.00417 ( 0.042% of 10) ================== ============================ Total non-Lewis 0.01149 ( 0.115% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99734) BD ( 1) N 1 - H 2 ( 68.08%) 0.8251* N 1 s( 16.61%)p 5.02( 83.31%)d 0.00( 0.08%) 0.0000 0.4074 -0.0128 0.0000 0.0000 0.0000 0.8160 0.0079 -0.4088 0.0085 0.0000 0.0000 -0.0247 -0.0139 0.0004 ( 31.92%) 0.5650* H 2 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0008 0.0000 -0.0300 0.0044 2. (1.99734) BD ( 1) N 1 - H 3 ( 68.08%) 0.8251* N 1 s( 16.61%)p 5.02( 83.31%)d 0.00( 0.08%) 0.0000 -0.4074 0.0128 0.0000 0.7066 0.0068 0.4080 0.0039 0.4088 -0.0085 -0.0121 -0.0214 -0.0123 -0.0070 -0.0004 ( 31.92%) 0.5650* H 3 s( 99.91%)p 0.00( 0.09%) -0.9995 -0.0008 -0.0260 -0.0150 -0.0044 3. (1.99734) BD ( 1) N 1 - H 4 ( 68.08%) 0.8251* N 1 s( 16.61%)p 5.02( 83.31%)d 0.00( 0.08%) 0.0000 0.4074 -0.0128 0.0000 0.7066 0.0068 -0.4080 -0.0039 -0.4088 0.0085 -0.0121 -0.0214 0.0123 0.0070 0.0004 ( 31.92%) 0.5650* H 4 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0008 -0.0260 0.0150 0.0044 4. (1.99989) CR ( 1) N 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99660) LP ( 1) N 1 s( 50.21%)p 0.99( 49.74%)d 0.00( 0.05%) 0.0001 0.7084 0.0160 0.0000 0.0000 0.0000 0.0000 0.0000 0.7052 -0.0073 0.0000 0.0000 0.0000 0.0000 -0.0229 6. (0.00000) RY*( 1) N 1 s( 99.93%)p 0.00( 0.07%)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. (0.00001) RY*( 5) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 15. (0.00000) RY*(10) N 1 s( 0.02%)p 1.11( 0.03%)d99.99( 99.95%) 16. (0.00116) RY*( 1) H 2 s( 72.29%)p 0.38( 27.71%) -0.0067 0.8502 0.0000 -0.1264 0.5110 17. (0.00012) RY*( 2) H 2 s( 27.04%)p 2.70( 72.96%) 0.0137 0.5198 0.0000 0.3552 -0.7768 18. (0.00010) 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( 0.76%)p99.99( 99.24%) 20. (0.00116) RY*( 1) H 3 s( 72.29%)p 0.38( 27.71%) -0.0067 0.8502 0.1095 0.0632 0.5110 21. (0.00012) RY*( 2) H 3 s( 27.04%)p 2.70( 72.96%) 0.0137 0.5198 -0.3076 -0.1776 -0.7768 22. (0.00010) 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( 0.76%)p99.99( 99.24%) 24. (0.00116) RY*( 1) H 4 s( 72.29%)p 0.38( 27.71%) -0.0067 0.8502 -0.1095 0.0632 0.5110 25. (0.00012) RY*( 2) H 4 s( 27.04%)p 2.70( 72.96%) 0.0137 0.5198 0.3076 -0.1776 -0.7768 26. (0.00010) 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( 0.76%)p99.99( 99.24%) 28. (0.00244) BD*( 1) N 1 - H 2 ( 31.92%) 0.5650* N 1 s( 16.61%)p 5.02( 83.31%)d 0.00( 0.08%) 0.0000 -0.4074 0.0128 0.0000 0.0000 0.0000 -0.8160 -0.0079 0.4088 -0.0085 0.0000 0.0000 0.0247 0.0139 -0.0004 ( 68.08%) -0.8251* H 2 s( 99.91%)p 0.00( 0.09%) -0.9995 -0.0008 0.0000 0.0300 -0.0044 29. (0.00244) BD*( 1) N 1 - H 3 ( 31.92%) 0.5650* N 1 s( 16.61%)p 5.02( 83.31%)d 0.00( 0.08%) 0.0000 0.4074 -0.0128 0.0000 -0.7066 -0.0068 -0.4080 -0.0039 -0.4088 0.0085 0.0121 0.0214 0.0123 0.0070 0.0004 ( 68.08%) -0.8251* H 3 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0008 0.0260 0.0150 0.0044 30. (0.00244) BD*( 1) N 1 - H 4 ( 31.92%) 0.5650* N 1 s( 16.61%)p 5.02( 83.31%)d 0.00( 0.08%) 0.0000 -0.4074 0.0128 0.0000 -0.7066 -0.0068 0.4080 0.0039 0.4088 -0.0085 0.0121 0.0214 -0.0123 -0.0070 -0.0004 ( 68.08%) -0.8251* H 4 s( 99.91%)p 0.00( 0.09%) -0.9995 -0.0008 0.0260 -0.0150 -0.0044 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 2 109.5 90.0 115.9 90.0 6.4 -- -- -- 2. BD ( 1) N 1 - H 3 109.5 210.0 115.9 210.0 6.4 -- -- -- 3. BD ( 1) N 1 - H 4 109.5 330.0 115.9 330.0 6.4 -- -- -- 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 1. BD ( 1) N 1 - H 2 / 29. BD*( 1) N 1 - H 3 0.54 0.61 0.016 1. BD ( 1) N 1 - H 2 / 30. BD*( 1) N 1 - H 4 0.54 0.61 0.016 2. BD ( 1) N 1 - H 3 / 28. BD*( 1) N 1 - H 2 0.54 0.61 0.016 2. BD ( 1) N 1 - H 3 / 30. BD*( 1) N 1 - H 4 0.54 0.61 0.016 3. BD ( 1) N 1 - H 4 / 28. BD*( 1) N 1 - H 2 0.54 0.61 0.016 3. BD ( 1) N 1 - H 4 / 29. BD*( 1) N 1 - H 3 0.54 0.61 0.016 5. LP ( 1) N 1 / 16. RY*( 1) H 2 0.94 1.57 0.034 5. LP ( 1) N 1 / 20. RY*( 1) H 3 0.94 1.57 0.034 5. LP ( 1) N 1 / 24. RY*( 1) H 4 0.94 1.57 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 1.99734 -0.47857 29(g),30(g) 2. BD ( 1) N 1 - H 3 1.99734 -0.47857 28(g),30(g) 3. BD ( 1) N 1 - H 4 1.99734 -0.47857 28(g),29(g) 4. CR ( 1) N 1 1.99989 -14.28365 5. LP ( 1) N 1 1.99660 -0.42670 16(v),20(v),24(v) 6. RY*( 1) N 1 0.00000 1.07556 7. RY*( 2) N 1 0.00000 3.56395 8. RY*( 3) N 1 0.00000 0.82173 9. RY*( 4) N 1 0.00000 0.82173 10. RY*( 5) N 1 0.00001 0.72216 11. RY*( 6) N 1 0.00000 2.12000 12. RY*( 7) N 1 0.00000 1.97235 13. RY*( 8) N 1 0.00000 1.97213 14. RY*( 9) N 1 0.00000 2.12022 15. RY*( 10) N 1 0.00000 1.91840 16. RY*( 1) H 2 0.00116 1.14438 17. RY*( 2) H 2 0.00012 1.90515 18. RY*( 3) H 2 0.00010 2.14200 19. RY*( 4) H 2 0.00000 2.38496 20. RY*( 1) H 3 0.00116 1.14438 21. RY*( 2) H 3 0.00012 1.90515 22. RY*( 3) H 3 0.00010 2.14200 23. RY*( 4) H 3 0.00000 2.38496 24. RY*( 1) H 4 0.00116 1.14438 25. RY*( 2) H 4 0.00012 1.90515 26. RY*( 3) H 4 0.00010 2.14200 27. RY*( 4) H 4 0.00000 2.38496 28. BD*( 1) N 1 - H 2 0.00244 0.13089 29. BD*( 1) N 1 - H 3 0.00244 0.13089 30. BD*( 1) N 1 - H 4 0.00244 0.13089 ------------------------------- Total Lewis 9.98851 ( 99.8851%) Valence non-Lewis 0.00732 ( 0.0732%) Rydberg non-Lewis 0.00417 ( 0.0417%) ------------------------------- 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 0.055465703 2 1 0.000000000 -0.101463252 -0.018488568 3 1 -0.087869754 0.050731626 -0.018488568 4 1 0.087869754 0.050731626 -0.018488568 ------------------------------------------------------------------- Cartesian Forces: Max 0.101463252 RMS 0.053995602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.101823328 RMS 0.068634211 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 -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18600 R2 0.00000 0.18600 R3 0.00000 0.00000 0.18600 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 0.00230 ITU= 0 Eigenvalues --- 0.05082 0.16000 0.16000 0.18600 0.18600 Eigenvalues --- 0.18600 RFO step: Lambda=-1.13802208D-01 EMin= 5.08230639D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.494 Iteration 1 RMS(Cart)= 0.12662007 RMS(Int)= 0.00366032 Iteration 2 RMS(Cart)= 0.00245099 RMS(Int)= 0.00187686 Iteration 3 RMS(Cart)= 0.00001923 RMS(Int)= 0.00187678 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00187678 ClnCor: largest displacement from symmetrization is 1.33D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45664 -0.10182 0.00000 -0.16780 -0.16418 2.29247 R2 2.45664 -0.10182 0.00000 -0.16780 -0.16418 2.29247 R3 2.45664 -0.10182 0.00000 -0.16780 -0.16418 2.29247 A1 1.91063 -0.00310 0.00000 -0.02536 -0.04202 1.86861 A2 1.91063 -0.02168 0.00000 -0.04901 -0.04202 1.86861 A3 1.91063 -0.02168 0.00000 -0.04901 -0.04202 1.86861 D1 -2.09440 0.03035 0.00000 0.09107 0.09534 -1.99906 Item Value Threshold Converged? Maximum Force 0.101823 0.000450 NO RMS Force 0.068634 0.000300 NO Maximum Displacement 0.187375 0.001800 NO RMS Displacement 0.123109 0.001200 NO Predicted change in Energy=-4.704240D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.143007 2 1 0 0.000000 1.126497 0.307177 3 1 0 0.975575 -0.563249 0.307177 4 1 0 -0.975575 -0.563249 0.307177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.213120 0.000000 3 H 1.213120 1.951150 0.000000 4 H 1.213120 1.951150 1.951150 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 0.135055 2 1 0 0.000000 1.126497 -0.315129 3 1 0 -0.975575 -0.563249 -0.315129 4 1 0 0.975575 -0.563249 -0.315129 --------------------------------------------------------------------- Rotational constants (GHZ): 208.6331517 208.6331517 131.7196784 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 9.9740826434 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= 4.19D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "H:\1styearlab\Jiahao_NH3_optif_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in symmetry-blocked form, NReq=993785. 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) = -56.4957052463 A.U. after 10 cycles NFock= 10 Conv=0.49D-09 -V/T= 2.0199 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 0.067026669 2 1 0.000000000 -0.087652485 -0.022342223 3 1 -0.075909279 0.043826243 -0.022342223 4 1 0.075909279 0.043826242 -0.022342223 ------------------------------------------------------------------- Cartesian Forces: Max 0.087652485 RMS 0.049192626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089684729 RMS 0.059769151 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.17D-02 DEPred=-4.70D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-01 DXNew= 5.0454D-01 9.2588D-01 Trust test= 1.10D+00 RLast= 3.09D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14691 R2 -0.03909 0.14691 R3 -0.03909 -0.03909 0.14691 A1 -0.01310 -0.01310 -0.01310 0.15716 A2 -0.00367 -0.00367 -0.00367 -0.00293 0.16153 A3 -0.00367 -0.00367 -0.00367 -0.00293 0.00153 D1 -0.01796 -0.01796 -0.01796 0.00027 -0.00860 A3 D1 A3 0.16153 D1 -0.00860 0.01960 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.587 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.16958178 RMS(Int)= 0.09033107 Iteration 2 RMS(Cart)= 0.07887253 RMS(Int)= 0.00880174 Iteration 3 RMS(Cart)= 0.00071856 RMS(Int)= 0.00876812 Iteration 4 RMS(Cart)= 0.00001485 RMS(Int)= 0.00876811 Iteration 5 RMS(Cart)= 0.00000030 RMS(Int)= 0.00876811 ClnCor: largest displacement from symmetrization is 6.96D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29247 -0.08968 -0.32836 0.00000 -0.33010 1.96236 R2 2.29247 -0.08968 -0.32836 0.00000 -0.33010 1.96236 R3 2.29247 -0.08968 -0.32836 0.00000 -0.33010 1.96236 A1 1.86861 -0.00322 -0.08404 0.00000 -0.09325 1.77536 A2 1.86861 -0.01594 -0.08404 0.00000 -0.09325 1.77536 A3 1.86861 -0.01594 -0.08404 0.00000 -0.09325 1.77536 D1 -1.99906 0.01892 0.19067 0.00000 0.17049 -1.82857 Item Value Threshold Converged? Maximum Force 0.089685 0.000450 NO RMS Force 0.059769 0.000300 NO Maximum Displacement 0.371286 0.001800 NO RMS Displacement 0.243173 0.001200 NO Predicted change in Energy=-8.032934D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.151600 2 1 0 0.000000 0.930021 0.310366 3 1 0 0.805422 -0.465010 0.310366 4 1 0 -0.805422 -0.465010 0.310366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.038437 0.000000 3 H 1.038437 1.610844 0.000000 4 H 1.038437 1.610844 1.610844 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 0.138590 2 1 0 0.000000 0.930021 -0.323376 3 1 0 -0.805422 -0.465010 -0.323376 4 1 0 0.805422 -0.465010 -0.323376 --------------------------------------------------------------------- Rotational constants (GHZ): 274.9270464 274.9270464 193.2525958 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 11.6869185007 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= 2.85D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "H:\1styearlab\Jiahao_NH3_optif_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in symmetry-blocked form, NReq=993785. 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) = -56.5564054157 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0102 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 0.026353648 2 1 0.000000000 -0.008693379 -0.008784549 3 1 -0.007528687 0.004346690 -0.008784549 4 1 0.007528687 0.004346690 -0.008784549 ------------------------------------------------------------------- Cartesian Forces: Max 0.026353648 RMS 0.009801123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011693717 RMS 0.008347431 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.19897 R2 0.01297 0.19897 R3 0.01297 0.01297 0.19897 A1 -0.00954 -0.00954 -0.00954 0.15740 A2 0.00543 0.00543 0.00543 -0.00220 0.16131 A3 0.00543 0.00543 0.00543 -0.00220 0.00131 D1 -0.02126 -0.02126 -0.02126 -0.00023 -0.00472 A3 D1 A3 0.16131 D1 -0.00472 0.00882 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07368 0.15904 0.16000 0.18600 0.18600 Eigenvalues --- 0.23260 RFO step: Lambda=-2.09828983D-03 EMin= 7.36808170D-02 Quartic linear search produced a step of 0.06723. Iteration 1 RMS(Cart)= 0.03212763 RMS(Int)= 0.00280174 Iteration 2 RMS(Cart)= 0.00191014 RMS(Int)= 0.00196543 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00196542 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00196542 ClnCor: largest displacement from symmetrization is 2.81D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.96236 -0.01169 -0.02219 -0.02303 -0.04451 1.91785 R2 1.96236 -0.01169 -0.02219 -0.02303 -0.04451 1.91785 R3 1.96236 -0.01169 -0.02219 -0.02303 -0.04451 1.91785 A1 1.77536 0.00164 -0.00627 0.06634 0.05339 1.82875 A2 1.77536 0.00521 -0.00627 0.05882 0.05339 1.82875 A3 1.77536 0.00521 -0.00627 0.05882 0.05339 1.82875 D1 -1.82857 -0.00454 0.01146 -0.10175 -0.09178 -1.92034 Item Value Threshold Converged? Maximum Force 0.011694 0.000450 NO RMS Force 0.008347 0.000300 NO Maximum Displacement 0.073349 0.001800 NO RMS Displacement 0.032168 0.001200 NO Predicted change in Energy=-1.463139D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.112786 2 1 0 0.000000 0.928347 0.297285 3 1 0 0.803972 -0.464173 0.297285 4 1 0 -0.803972 -0.464173 0.297285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.014882 0.000000 3 H 1.014882 1.607943 0.000000 4 H 1.014882 1.607943 1.607943 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 0.123021 2 1 0 0.000000 0.928347 -0.287049 3 1 0 -0.803972 -0.464173 -0.287049 4 1 0 0.803972 -0.464173 -0.287049 --------------------------------------------------------------------- Rotational constants (GHZ): 293.6550390 293.6550390 193.9503363 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 11.9370738725 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= 2.79D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "H:\1styearlab\Jiahao_NH3_optif_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in symmetry-blocked form, NReq=993785. 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) = -56.5576748954 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0087 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 -0.000472378 2 1 0.000000000 0.003971422 0.000157459 3 1 0.003439352 -0.001985711 0.000157459 4 1 -0.003439352 -0.001985711 0.000157459 ------------------------------------------------------------------- Cartesian Forces: Max 0.003971422 RMS 0.001991944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003696416 RMS 0.002690399 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.27D-03 DEPred=-1.46D-03 R= 8.68D-01 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 8.4853D-01 4.5418D-01 Trust test= 8.68D-01 RLast= 1.51D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25795 R2 0.07195 0.25795 R3 0.07195 0.07195 0.25795 A1 0.01638 0.01638 0.01638 0.11925 A2 0.01456 0.01456 0.01456 -0.03449 0.13612 A3 0.01456 0.01456 0.01456 -0.03449 -0.02388 D1 -0.00074 -0.00074 -0.00074 -0.00760 -0.01355 A3 D1 A3 0.13612 D1 -0.01355 0.01054 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04971 0.15175 0.16000 0.18600 0.18600 Eigenvalues --- 0.40535 RFO step: Lambda=-2.01840865D-04 EMin= 4.97140086D-02 Quartic linear search produced a step of -0.04078. Iteration 1 RMS(Cart)= 0.01411749 RMS(Int)= 0.00020482 Iteration 2 RMS(Cart)= 0.00013493 RMS(Int)= 0.00012881 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00012881 ClnCor: largest displacement from symmetrization is 2.71D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91785 0.00370 0.00182 0.00537 0.00711 1.92496 R2 1.91785 0.00370 0.00182 0.00537 0.00711 1.92496 R3 1.91785 0.00370 0.00182 0.00537 0.00711 1.92496 A1 1.82875 0.00044 -0.00218 0.01902 0.01691 1.84567 A2 1.82875 0.00176 -0.00218 0.01938 0.01691 1.84567 A3 1.82875 0.00176 -0.00218 0.01938 0.01691 1.84567 D1 -1.92034 -0.00182 0.00374 -0.03555 -0.03219 -1.95253 Item Value Threshold Converged? Maximum Force 0.003696 0.000450 NO RMS Force 0.002690 0.000300 NO Maximum Displacement 0.017914 0.001800 NO RMS Displacement 0.014021 0.001200 NO Predicted change in Energy=-1.030999D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.103458 2 1 0 0.000000 0.937826 0.294188 3 1 0 0.812181 -0.468913 0.294188 4 1 0 -0.812181 -0.468913 0.294188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018646 0.000000 3 H 1.018646 1.624362 0.000000 4 H 1.018646 1.624362 1.624362 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 0.119294 2 1 0 0.000000 0.937826 -0.278352 3 1 0 -0.812181 -0.468913 -0.278352 4 1 0 0.812181 -0.468913 -0.278352 --------------------------------------------------------------------- Rotational constants (GHZ): 293.3502218 293.3502218 190.0492710 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 11.8866318879 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= 2.84D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "H:\1styearlab\Jiahao_NH3_optif_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=993785. 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. SCF Done: E(RB3LYP) = -56.5577676227 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0092 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 0.000523085 2 1 0.000000000 -0.000547118 -0.000174362 3 1 -0.000473818 0.000273559 -0.000174362 4 1 0.000473818 0.000273559 -0.000174362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000547118 RMS 0.000324402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000571775 RMS 0.000376737 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -9.27D-05 DEPred=-1.03D-04 R= 8.99D-01 TightC=F SS= 1.41D+00 RLast= 4.52D-02 DXNew= 8.4853D-01 1.3570D-01 Trust test= 8.99D-01 RLast= 4.52D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.27302 R2 0.08702 0.27302 R3 0.08702 0.08702 0.27302 A1 0.00470 0.00470 0.00470 0.10878 A2 0.01467 0.01467 0.01467 -0.04737 0.12889 A3 0.01467 0.01467 0.01467 -0.04737 -0.03111 D1 -0.01592 -0.01592 -0.01592 -0.00377 -0.02037 A3 D1 A3 0.12889 D1 -0.02037 0.02459 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04679 0.15390 0.16000 0.18600 0.18600 Eigenvalues --- 0.45288 RFO step: Lambda=-8.71300941D-07 EMin= 4.67883871D-02 Quartic linear search produced a step of -0.07787. Iteration 1 RMS(Cart)= 0.00082516 RMS(Int)= 0.00001551 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001551 ClnCor: largest displacement from symmetrization is 6.42D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92496 -0.00057 -0.00055 -0.00071 -0.00126 1.92370 R2 1.92496 -0.00057 -0.00055 -0.00071 -0.00126 1.92370 R3 1.92496 -0.00057 -0.00055 -0.00071 -0.00126 1.92370 A1 1.84567 -0.00001 -0.00132 0.00116 -0.00013 1.84553 A2 1.84567 -0.00006 -0.00132 0.00117 -0.00013 1.84553 A3 1.84567 -0.00006 -0.00132 0.00117 -0.00013 1.84553 D1 -1.95253 0.00007 0.00251 -0.00228 0.00026 -1.95227 Item Value Threshold Converged? Maximum Force 0.000572 0.000450 NO RMS Force 0.000377 0.000300 NO Maximum Displacement 0.001250 0.001800 YES RMS Displacement 0.000824 0.001200 YES Predicted change in Energy=-1.096912D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.103346 2 1 0 0.000000 0.937164 0.294150 3 1 0 0.811608 -0.468582 0.294150 4 1 0 -0.811608 -0.468582 0.294150 --------------------------------------------------------------------- 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): 293.7202191 293.7202191 190.3177498 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 11.8944738742 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 Initial guess from the checkpoint file: "H:\1styearlab\Jiahao_NH3_optif_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=993785. 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. SCF Done: E(RB3LYP) = -56.5577687299 A.U. after 6 cycles NFock= 6 Conv=0.91D-08 -V/T= 2.0091 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 0.000014101 2 1 0.000000000 -0.000002423 -0.000004700 3 1 -0.000002099 0.000001212 -0.000004700 4 1 0.000002099 0.000001212 -0.000004700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014101 RMS 0.000004854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004359 RMS 0.000003803 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.11D-06 DEPred=-1.10D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-03 DXNew= 8.4853D-01 6.6358D-03 Trust test= 1.01D+00 RLast= 2.21D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.27181 R2 0.08581 0.27181 R3 0.08581 0.08581 0.27181 A1 0.00319 0.00319 0.00319 0.10926 A2 0.01440 0.01440 0.01440 -0.04635 0.12939 A3 0.01440 0.01440 0.01440 -0.04635 -0.03061 D1 -0.01615 -0.01615 -0.01615 -0.00443 -0.01963 A3 D1 A3 0.12939 D1 -0.01963 0.02267 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.04655 0.15351 0.16000 0.18600 0.18600 Eigenvalues --- 0.44919 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.00597 -0.00597 Iteration 1 RMS(Cart)= 0.00003335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.01D-07 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92370 0.00000 -0.00001 -0.00001 -0.00002 1.92368 R2 1.92370 0.00000 -0.00001 -0.00001 -0.00002 1.92368 R3 1.92370 0.00000 -0.00001 -0.00001 -0.00002 1.92368 A1 1.84553 0.00000 0.00000 0.00006 0.00005 1.84559 A2 1.84553 0.00000 0.00000 0.00005 0.00005 1.84559 A3 1.84553 0.00000 0.00000 0.00005 0.00005 1.84559 D1 -1.95227 0.00000 0.00000 -0.00011 -0.00011 -1.95238 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000070 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy=-5.785208D-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 -0.103346 2 1 0 0.000000 0.937164 0.294150 3 1 0 0.811608 -0.468582 0.294150 4 1 0 -0.811608 -0.468582 0.294150 --------------------------------------------------------------------- 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): 293.7202191 293.7202191 190.3177498 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.30569 -0.84467 -0.45029 -0.45029 -0.25319 Alpha virt. eigenvalues -- 0.07985 0.16922 0.16922 0.67850 0.67850 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 3.90459 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.30569 -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 0.47878 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.47878 0.00000 5 2PZ -0.00146 -0.10804 0.00000 0.00000 0.55312 6 3S 0.00385 0.41232 0.00000 0.00000 0.35255 7 3PX 0.00000 0.00000 0.23043 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.23043 0.00000 9 3PZ 0.00028 -0.04824 0.00000 0.00000 0.45259 10 4XX -0.00795 -0.00785 0.00000 -0.01178 0.00275 11 4YY -0.00795 -0.00785 0.00000 0.01178 0.00275 12 4ZZ -0.00810 -0.01070 0.00000 0.00000 -0.03761 13 4XY 0.00000 0.00000 -0.01360 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02982 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02982 0.00000 16 2 H 1S 0.00011 0.14703 0.00000 0.28242 -0.06580 17 2S -0.00042 0.02021 0.00000 0.20978 -0.06994 18 3PX 0.00000 0.00000 0.01311 0.00000 0.00000 19 3PY 0.00024 -0.01834 0.00000 -0.00708 0.00422 20 3PZ -0.00007 0.00522 0.00000 0.00687 0.01563 21 3 H 1S 0.00011 0.14703 -0.24458 -0.14121 -0.06580 22 2S -0.00042 0.02021 -0.18168 -0.10489 -0.06994 23 3PX -0.00021 0.01588 -0.00203 -0.00874 -0.00365 24 3PY -0.00012 0.00917 -0.00874 0.00806 -0.00211 25 3PZ -0.00007 0.00522 -0.00595 -0.00344 0.01563 26 4 H 1S 0.00011 0.14703 0.24458 -0.14121 -0.06580 27 2S -0.00042 0.02021 0.18168 -0.10489 -0.06994 28 3PX 0.00021 -0.01588 -0.00203 0.00874 0.00365 29 3PY -0.00012 0.00917 0.00874 0.00806 -0.00211 30 3PZ -0.00007 0.00522 0.00595 -0.00344 0.01563 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.07985 0.16922 0.16922 0.67850 0.67850 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 0.41598 0.00000 -0.34635 0.00000 4 2PY 0.00000 0.00000 -0.41598 0.00000 -0.34635 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 1.00228 0.00000 1.08766 0.00000 8 3PY 0.00000 0.00000 -1.00228 0.00000 1.08766 9 3PZ -0.47381 0.00000 0.00000 0.00000 0.00000 10 4XX -0.04056 0.00000 -0.00623 0.00000 0.11800 11 4YY -0.04056 0.00000 0.00623 0.00000 -0.11800 12 4ZZ -0.03140 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00719 0.00000 0.13625 0.00000 14 4XZ 0.00000 -0.01449 0.00000 0.08632 0.00000 15 4YZ 0.00000 0.00000 0.01449 0.00000 0.08632 16 2 H 1S -0.05315 0.00000 0.10314 0.00000 -0.77133 17 2S -0.91769 0.00000 1.63189 0.00000 0.15062 18 3PX 0.00000 0.00805 0.00000 0.05411 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 0.08932 -0.05157 0.66799 0.38566 22 2S -0.91769 1.41326 -0.81595 -0.13044 -0.07531 23 3PX 0.00706 0.00191 0.00355 0.01977 -0.01983 24 3PY 0.00407 -0.00355 -0.00601 -0.01983 0.04266 25 3PZ 0.00265 -0.00466 0.00269 -0.01383 -0.00798 26 4 H 1S -0.05315 -0.08932 -0.05157 -0.66799 0.38566 27 2S -0.91769 -1.41326 -0.81595 0.13044 -0.07531 28 3PX -0.00706 0.00191 -0.00355 0.01977 0.01983 29 3PY 0.00407 0.00355 -0.00601 0.01983 0.04266 30 3PZ 0.00265 0.00466 0.00269 0.01383 -0.00798 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 0.14604 0.05892 -0.37784 11 4YY -0.08156 0.00000 -0.14604 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 0.00000 0.01933 0.00000 0.00000 -0.15884 4 2PY 0.01933 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.15545 0.00000 0.00000 0.69174 8 3PY 0.15545 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.68234 0.00000 0.00000 10 4XX -0.35775 0.00000 0.25681 0.00000 0.00000 11 4YY 0.35775 0.00000 0.25681 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.87788 0.00000 0.00000 13 4XY 0.00000 -0.41310 0.00000 0.00000 -0.44904 14 4XZ 0.00000 0.51783 0.00000 0.00000 -0.22624 15 4YZ 0.51783 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.07433 0.00000 -0.47187 0.00000 0.00000 17 2S -0.02768 0.00000 -0.28020 0.00000 0.00000 18 3PX 0.00000 -0.27506 0.00000 0.58770 -0.34565 19 3PY 0.10269 0.00000 0.00655 0.00000 0.00000 20 3PZ 0.26979 0.00000 0.22796 0.00000 0.00000 21 3 H 1S 0.03716 0.06437 -0.47187 0.00000 0.45302 22 2S 0.01384 0.02397 -0.28020 0.00000 0.00451 23 3PX 0.16357 0.00825 -0.00567 -0.29385 -0.44024 24 3PY -0.18062 0.16357 -0.00327 0.50897 -0.05461 25 3PZ -0.13489 -0.23364 0.22796 0.00000 0.30723 26 4 H 1S 0.03716 -0.06437 -0.47187 0.00000 -0.45302 27 2S 0.01384 -0.02397 -0.28020 0.00000 -0.00451 28 3PX -0.16357 0.00825 0.00567 -0.29385 -0.44024 29 3PY -0.18062 -0.16357 -0.00327 -0.50897 0.05461 30 3PZ -0.13489 0.23364 0.22796 0.00000 -0.30723 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 0.00000 0.17571 0.00000 0.00000 0.00000 4 2PY -0.15884 0.00000 0.17571 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 0.00000 0.06152 0.00000 0.00000 0.00000 8 3PY 0.69174 0.00000 0.06152 0.00000 0.37302 9 3PZ 0.00000 0.00000 0.00000 -0.50878 0.00000 10 4XX -0.38888 0.00000 0.34863 -0.29379 0.65721 11 4YY 0.38888 0.00000 -0.34863 -0.29379 -0.65721 12 4ZZ 0.00000 0.00000 0.00000 0.76680 0.00000 13 4XY 0.00000 0.40256 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.58963 0.00000 0.00000 0.00000 15 4YZ -0.22624 0.00000 0.58963 0.00000 -0.56642 16 2 H 1S -0.52310 0.00000 0.34203 -0.07345 -0.00832 17 2S -0.00521 0.00000 -0.27317 -0.12525 -0.15532 18 3PX 0.00000 -0.30571 0.00000 0.00000 0.00000 19 3PY -0.47177 0.00000 0.03875 0.30778 0.10071 20 3PZ -0.35476 0.00000 -0.58810 0.56270 0.38692 21 3 H 1S 0.26155 -0.29620 -0.17101 -0.07345 0.00416 22 2S 0.00260 0.23658 0.13659 -0.12525 0.07766 23 3PX -0.05461 -0.04737 0.14915 -0.26654 0.38691 24 3PY -0.37718 0.14915 -0.21959 -0.15389 -0.56944 25 3PZ 0.17738 0.50931 0.29405 0.56270 -0.19346 26 4 H 1S 0.26155 0.29620 -0.17101 -0.07345 0.00416 27 2S 0.00260 -0.23658 0.13659 -0.12525 0.07766 28 3PX 0.05461 -0.04737 -0.14915 0.26654 -0.38691 29 3PY -0.37718 -0.14915 -0.21959 -0.15389 -0.56944 30 3PZ 0.17738 -0.50931 0.29405 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 3.90459 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 0.39014 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 0.51676 0.37779 24 3PY -0.38691 -0.33288 0.51676 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 -0.51676 -0.37779 29 3PY 0.38691 -0.33288 -0.51676 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 0.96718 6 3S 0.90997 7 3PX 0.39490 8 3PY 0.39490 9 3PZ 0.77846 10 4XX -0.00880 11 4YY -0.00880 12 4ZZ -0.02764 13 4XY 0.00389 14 4XZ 0.00869 15 4YZ 0.00869 16 2 H 1S 0.51679 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 6.703119 0.337966 0.337966 0.337966 2 H 0.337966 0.487769 -0.032370 -0.032370 3 H 0.337966 -0.032370 0.487769 -0.032370 4 H 0.337966 -0.032370 -0.032370 0.487769 Mulliken charges: 1 1 N -0.717016 2 H 0.239005 3 H 0.239005 4 H 0.239005 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 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= 1.189447387421D+01 E-N=-1.556684623452D+02 KE= 5.604584445772D+01 Symmetry A' KE= 5.342561859913D+01 Symmetry A" KE= 2.620225858580D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.305686 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 1.629354 6 (A1)--V 0.079849 1.024127 7 (E)--V 0.169224 1.055090 8 (E)--V 0.169224 1.055090 9 (E)--V 0.678505 1.653207 10 (E)--V 0.678505 1.653207 11 (A1)--V 0.714367 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 2.048008 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 3.392861 23 (E)--V 2.346341 3.392861 24 (A1)--V 2.792638 3.726854 25 (E)--V 2.950648 3.924493 26 (E)--V 2.950648 3.924493 27 (A1)--V 3.198494 5.751668 28 (E)--V 3.428971 5.351881 29 (E)--V 3.428971 5.351881 30 (A1)--V 3.904586 8.821340 Total kinetic energy from orbitals= 5.604584445772D+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 2.07964 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 1|1| IMPERIAL COLLEGE-CHWS-148|FOpt|RB3LYP|6-31G(d,p)|H3N1|JX3515|14-M ar-2016|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivit y integral=grid=ultrafine||NH3 optimisation||0,1|N,0.,0.,-0.1033463357 |H,0.0000000006,0.9371643335,0.2941503631|H,0.81160812,-0.4685821673,0 .2941503631|H,-0.8116081206,-0.4685821662,0.2941503631||Version=EM64W- G09RevD.01|State=1-A1|HF=-56.5577687|RMSD=9.140e-009|RMSF=4.854e-006|D ipole=0.,0.,0.7265184|Quadrupole=0.6351994,0.6351994,-1.2703987,0.,0., 0.|PG=C03V [C3(N1),3SGV(H1)]||@ IN THE WOODS WE RETURN TO REASON AND FAITH. -- EMERSON 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 Mon Mar 14 15:01:39 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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; Structure from the checkpoint file: "H:\1styearlab\Jiahao_NH3_optif_pop.chk" ---------------- NH3 optimisation ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.,-0.1033463357 H,0,0.0000000006,0.9371643335,0.2941503631 H,0,0.81160812,-0.4685821673,0.2941503631 H,0,-0.8116081206,-0.4685821662,0.2941503631 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.018 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.018 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.7412 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 105.7412 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 105.7412 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -111.8571 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 -0.103346 2 1 0 0.000000 0.937164 0.294150 3 1 0 0.811608 -0.468582 0.294150 4 1 0 -0.811608 -0.468582 0.294150 --------------------------------------------------------------------- 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): 293.7202191 293.7202191 190.3177498 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 11.8944738742 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 Initial guess from the checkpoint file: "H:\1styearlab\Jiahao_NH3_optif_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Keep R1 ints in memory in symmetry-blocked form, NReq=993785. 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. SCF Done: E(RB3LYP) = -56.5577687299 A.U. after 1 cycles NFock= 1 Conv=0.49D-09 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 30 NOA= 5 NOB= 5 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=970448. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.39D-15 1.11D-08 XBig12= 4.73D+00 1.32D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.39D-15 1.11D-08 XBig12= 3.59D-01 3.00D-01. 9 vectors produced by pass 2 Test12= 1.39D-15 1.11D-08 XBig12= 3.21D-03 1.99D-02. 9 vectors produced by pass 3 Test12= 1.39D-15 1.11D-08 XBig12= 2.38D-06 7.56D-04. 9 vectors produced by pass 4 Test12= 1.39D-15 1.11D-08 XBig12= 1.20D-09 1.25D-05. 4 vectors produced by pass 5 Test12= 1.39D-15 1.11D-08 XBig12= 3.54D-13 2.11D-07. InvSVY: IOpt=1 It= 1 EMax= 1.45D-16 Solved reduced A of dimension 49 with 9 vectors. Isotropic polarizability for W= 0.000000 8.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.30569 -0.84467 -0.45029 -0.45029 -0.25319 Alpha virt. eigenvalues -- 0.07985 0.16922 0.16922 0.67850 0.67850 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 3.90459 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.30569 -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 -0.10804 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 -0.02982 0.00000 15 4YZ 0.00000 0.00000 -0.02982 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 0.67850 0.67850 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 0.41598 0.00000 0.00000 -0.34635 4 2PY 0.00000 0.00000 -0.41598 -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 1.00228 0.00000 0.00000 1.08766 8 3PY 0.00000 0.00000 -1.00228 1.08766 0.00000 9 3PZ -0.47381 0.00000 0.00000 0.00000 0.00000 10 4XX -0.04056 0.00000 -0.00623 0.11800 0.00000 11 4YY -0.04056 0.00000 0.00623 -0.11800 0.00000 12 4ZZ -0.03140 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00719 0.00000 0.00000 0.13625 14 4XZ 0.00000 -0.01449 0.00000 0.00000 0.08632 15 4YZ 0.00000 0.00000 0.01449 0.08632 0.00000 16 2 H 1S -0.05315 0.00000 0.10314 -0.77133 0.00000 17 2S -0.91769 0.00000 1.63189 0.15062 0.00000 18 3PX 0.00000 0.00805 0.00000 0.00000 0.05411 19 3PY -0.00815 0.00000 0.00014 0.00832 0.00000 20 3PZ 0.00265 0.00000 -0.00539 0.01596 0.00000 21 3 H 1S -0.05315 0.08932 -0.05157 0.38566 0.66799 22 2S -0.91769 1.41326 -0.81595 -0.07531 -0.13044 23 3PX 0.00706 0.00191 0.00355 -0.01983 0.01977 24 3PY 0.00407 -0.00355 -0.00601 0.04266 -0.01983 25 3PZ 0.00265 -0.00466 0.00269 -0.00798 -0.01383 26 4 H 1S -0.05315 -0.08932 -0.05157 0.38566 -0.66799 27 2S -0.91769 -1.41326 -0.81595 -0.07531 0.13044 28 3PX -0.00706 0.00191 -0.00355 0.01983 0.01977 29 3PY 0.00407 0.00355 -0.00601 0.04266 0.01983 30 3PZ 0.00265 0.00466 0.00269 -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 0.14604 0.05892 -0.37784 11 4YY -0.08156 0.00000 -0.14604 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 0.00000 0.01933 0.00000 0.00000 -0.15884 4 2PY 0.01933 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.15545 0.00000 0.00000 0.69174 8 3PY 0.15545 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.68234 0.00000 0.00000 10 4XX -0.35775 0.00000 0.25681 0.00000 0.00000 11 4YY 0.35775 0.00000 0.25681 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.87788 0.00000 0.00000 13 4XY 0.00000 -0.41310 0.00000 0.00000 -0.44904 14 4XZ 0.00000 0.51783 0.00000 0.00000 -0.22624 15 4YZ 0.51783 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.07433 0.00000 -0.47187 0.00000 0.00000 17 2S -0.02768 0.00000 -0.28020 0.00000 0.00000 18 3PX 0.00000 -0.27506 0.00000 0.58770 -0.34565 19 3PY 0.10269 0.00000 0.00655 0.00000 0.00000 20 3PZ 0.26979 0.00000 0.22796 0.00000 0.00000 21 3 H 1S 0.03716 0.06437 -0.47187 0.00000 0.45302 22 2S 0.01384 0.02397 -0.28020 0.00000 0.00451 23 3PX 0.16357 0.00825 -0.00567 -0.29385 -0.44024 24 3PY -0.18062 0.16357 -0.00327 0.50897 -0.05461 25 3PZ -0.13489 -0.23364 0.22796 0.00000 0.30723 26 4 H 1S 0.03716 -0.06437 -0.47187 0.00000 -0.45302 27 2S 0.01384 -0.02397 -0.28020 0.00000 -0.00451 28 3PX -0.16357 0.00825 0.00567 -0.29385 -0.44024 29 3PY -0.18062 -0.16357 -0.00327 -0.50897 0.05461 30 3PZ -0.13489 0.23364 0.22796 0.00000 -0.30723 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 0.00000 0.17571 0.00000 0.00000 0.00000 4 2PY -0.15884 0.00000 0.17571 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 0.00000 0.06152 0.00000 0.00000 0.00000 8 3PY 0.69174 0.00000 0.06152 0.00000 0.37302 9 3PZ 0.00000 0.00000 0.00000 -0.50878 0.00000 10 4XX -0.38888 0.00000 0.34863 -0.29379 0.65721 11 4YY 0.38888 0.00000 -0.34863 -0.29379 -0.65721 12 4ZZ 0.00000 0.00000 0.00000 0.76680 0.00000 13 4XY 0.00000 0.40256 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.58963 0.00000 0.00000 0.00000 15 4YZ -0.22624 0.00000 0.58963 0.00000 -0.56642 16 2 H 1S -0.52310 0.00000 0.34203 -0.07345 -0.00832 17 2S -0.00521 0.00000 -0.27317 -0.12525 -0.15532 18 3PX 0.00000 -0.30571 0.00000 0.00000 0.00000 19 3PY -0.47177 0.00000 0.03875 0.30778 0.10071 20 3PZ -0.35476 0.00000 -0.58810 0.56270 0.38692 21 3 H 1S 0.26155 -0.29620 -0.17101 -0.07345 0.00416 22 2S 0.00260 0.23658 0.13659 -0.12525 0.07766 23 3PX -0.05461 -0.04737 0.14915 -0.26654 0.38691 24 3PY -0.37718 0.14915 -0.21959 -0.15389 -0.56944 25 3PZ 0.17738 0.50931 0.29405 0.56270 -0.19346 26 4 H 1S 0.26155 0.29620 -0.17101 -0.07345 0.00416 27 2S 0.00260 -0.23658 0.13659 -0.12525 0.07766 28 3PX 0.05461 -0.04737 -0.14915 0.26654 -0.38691 29 3PY -0.37718 -0.14915 -0.21959 -0.15389 -0.56944 30 3PZ 0.17738 -0.50931 0.29405 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 3.90459 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 0.00000 0.84046 0.00000 4 2PY 0.00000 0.00000 0.84046 0.00000 0.00000 5 2PZ 0.00000 -0.41196 0.00000 0.00000 0.39014 6 3S 0.00000 2.02296 0.00000 0.00000 2.56990 7 3PX -0.37302 0.00000 0.00000 0.98055 0.00000 8 3PY 0.00000 0.00000 0.98055 0.00000 0.00000 9 3PZ 0.00000 -0.40242 0.00000 0.00000 -0.18351 10 4XX 0.00000 -0.11246 -0.82252 0.00000 -1.76459 11 4YY 0.00000 -0.11246 0.82252 0.00000 -1.76459 12 4ZZ 0.00000 -0.69930 0.00000 0.00000 -1.34719 13 4XY -0.75889 0.00000 0.00000 -0.94977 0.00000 14 4XZ 0.56642 0.00000 0.00000 -0.88995 0.00000 15 4YZ 0.00000 0.00000 -0.88995 0.00000 0.00000 16 2 H 1S 0.00000 -0.41678 -1.04141 0.00000 0.42432 17 2S 0.00000 -0.45541 -0.64734 0.00000 -0.38183 18 3PX 0.79283 0.00000 0.00000 -0.08443 0.00000 19 3PY 0.00000 0.66576 1.10896 0.00000 -0.43623 20 3PZ 0.00000 -0.28784 -0.46430 0.00000 0.25283 21 3 H 1S -0.00721 -0.41678 0.52071 0.90189 0.42432 22 2S -0.13451 -0.45541 0.32367 0.56061 -0.38183 23 3PX 0.12268 -0.57656 0.51676 0.81061 0.37779 24 3PY -0.38691 -0.33288 0.21391 0.51676 0.21812 25 3PZ 0.33509 -0.28784 0.23215 0.40210 0.25283 26 4 H 1S 0.00721 -0.41678 0.52071 -0.90189 0.42432 27 2S 0.13451 -0.45541 0.32367 -0.56061 -0.38183 28 3PX 0.12268 0.57656 -0.51676 0.81061 -0.37779 29 3PY 0.38691 -0.33288 0.21391 -0.51676 0.21812 30 3PZ -0.33509 -0.28784 0.23215 -0.40210 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 0.96718 6 3S 0.90997 7 3PX 0.39490 8 3PY 0.39490 9 3PZ 0.77846 10 4XX -0.00880 11 4YY -0.00880 12 4ZZ -0.02764 13 4XY 0.00389 14 4XZ 0.00869 15 4YZ 0.00869 16 2 H 1S 0.51679 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 6.703119 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 -0.717016 2 H 0.239005 3 H 0.239005 4 H 0.239005 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.391024 2 H 0.130341 3 H 0.130341 4 H 0.130341 Sum of APT charges = 0.00000 APT 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= 1.189447387421D+01 E-N=-1.556684623719D+02 KE= 5.604584446780D+01 Symmetry A' KE= 5.342561861132D+01 Symmetry A" KE= 2.620225856479D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.305686 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 1.629354 6 (A1)--V 0.079849 1.024127 7 (E)--V 0.169224 1.055090 8 (E)--V 0.169224 1.055090 9 (E)--V 0.678505 1.653207 10 (E)--V 0.678505 1.653207 11 (A1)--V 0.714367 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 2.048008 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 3.392861 23 (E)--V 2.346341 3.392861 24 (A1)--V 2.792638 3.726854 25 (E)--V 2.950648 3.924493 26 (E)--V 2.950648 3.924493 27 (A1)--V 3.198494 5.751668 28 (E)--V 3.428971 5.351881 29 (E)--V 3.428971 5.351881 30 (A1)--V 3.904586 8.821340 Total kinetic energy from orbitals= 5.604584446780D+01 Exact polarizability: 9.826 0.000 9.826 0.000 0.000 6.068 Approx polarizability: 11.923 0.000 11.923 0.000 0.000 7.117 ******************************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 2.07964 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= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0473 -0.0022 0.0010 1.9224 7.7017 7.7020 Low frequencies --- 1089.5366 1693.9474 1693.9474 Diagonal vibrational polarizability: 0.1276755 0.1276760 3.2981628 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A1 E E Frequencies -- 1089.5366 1693.9474 1693.9474 Red. masses -- 1.1800 1.0644 1.0644 Frc consts -- 0.8253 1.7996 1.7996 IR Inten -- 145.3814 13.5533 13.5533 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.12 -0.07 0.00 0.00 0.00 0.07 0.00 2 1 0.00 -0.21 -0.53 0.76 0.00 0.00 0.00 0.15 0.26 3 1 0.18 0.11 -0.53 0.08 -0.39 0.22 0.39 -0.53 -0.13 4 1 -0.18 0.11 -0.53 0.08 0.39 -0.22 -0.39 -0.53 -0.13 4 5 6 A1 E E Frequencies -- 3461.2932 3589.8170 3589.8170 Red. masses -- 1.0272 1.0883 1.0883 Frc consts -- 7.2510 8.2634 8.2634 IR Inten -- 1.0608 0.2711 0.2711 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.04 0.08 0.00 0.00 0.00 0.08 0.00 2 1 0.00 0.55 -0.18 0.02 0.00 0.00 0.00 -0.75 0.31 3 1 -0.47 -0.27 -0.18 -0.56 -0.34 -0.27 -0.34 -0.17 -0.15 4 1 0.47 -0.27 -0.18 -0.56 0.34 0.27 0.34 -0.17 -0.15 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 17.02655 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6.14442 6.14442 9.48278 X -0.60000 0.80000 0.00000 Y 0.80000 0.60000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.09633 14.09633 9.13380 Rotational constants (GHZ): 293.72022 293.72022 190.31775 Zero-point vibrational energy 90427.9 (Joules/Mol) 21.61278 (Kcal/Mol) Vibrational temperatures: 1567.60 2437.21 2437.21 4980.02 5164.94 (Kelvin) 5164.94 Zero-point correction= 0.034442 (Hartree/Particle) Thermal correction to Energy= 0.037305 Thermal correction to Enthalpy= 0.038249 Thermal correction to Gibbs Free Energy= 0.016403 Sum of electronic and zero-point Energies= -56.523327 Sum of electronic and thermal Energies= -56.520464 Sum of electronic and thermal Enthalpies= -56.519519 Sum of electronic and thermal Free Energies= -56.541366 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.409 6.326 45.979 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.463 Vibrational 21.632 0.364 0.075 Q Log10(Q) Ln(Q) Total Bot 0.285150D-07 -7.544926 -17.372835 Total V=0 0.198304D+09 8.297331 19.105311 Vib (Bot) 0.144629D-15 -15.839746 -36.472362 Vib (V=0) 0.100580D+01 0.002512 0.005784 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.713960D+02 1.853674 4.268242 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000014102 2 1 0.000000000 -0.000002423 -0.000004701 3 1 -0.000002098 0.000001212 -0.000004701 4 1 0.000002098 0.000001212 -0.000004701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014102 RMS 0.000004854 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004360 RMS 0.000003804 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: R1 R2 R3 A1 A2 R1 0.44950 R2 -0.00256 0.44950 R3 -0.00256 -0.00256 0.44950 A1 0.00871 0.00871 -0.00722 0.05336 A2 0.02141 -0.00142 0.02398 -0.04150 0.14023 A3 -0.00142 0.02141 0.02398 -0.04150 -0.02109 D1 -0.01807 -0.01807 -0.01191 -0.02514 -0.00319 A3 D1 A3 0.14023 D1 -0.00319 0.03080 ITU= 0 Eigenvalues --- 0.04541 0.15060 0.15954 0.44969 0.45385 Eigenvalues --- 0.45404 Angle between quadratic step and forces= 37.93 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.30D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92370 0.00000 0.00000 -0.00002 -0.00002 1.92368 R2 1.92370 0.00000 0.00000 -0.00002 -0.00002 1.92368 R3 1.92370 0.00000 0.00000 -0.00002 -0.00002 1.92368 A1 1.84553 0.00000 0.00000 0.00006 0.00006 1.84559 A2 1.84553 0.00000 0.00000 0.00006 0.00006 1.84559 A3 1.84553 0.00000 0.00000 0.00006 0.00006 1.84559 D1 -1.95227 0.00000 0.00000 -0.00011 -0.00011 -1.95238 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000072 0.001800 YES RMS Displacement 0.000035 0.001200 YES Predicted change in Energy=-5.986290D-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 1|1| IMPERIAL COLLEGE-CHWS-148|Freq|RB3LYP|6-31G(d,p)|H3N1|JX3515|14-M ar-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||NH3 optimisation||0,1|N,0.,0.,-0.1033463357|H,0.000000000 6,0.9371643335,0.2941503631|H,0.81160812,-0.4685821673,0.2941503631|H, -0.8116081206,-0.4685821662,0.2941503631||Version=EM64W-G09RevD.01|Sta te=1-A1|HF=-56.5577687|RMSD=4.929e-010|RMSF=4.854e-006|ZeroPoint=0.034 4422|Thermal=0.037305|Dipole=0.,0.,0.7265184|DipoleDeriv=-0.3088562,0. ,0.,0.,-0.3088575,-0.0000009,0.,-0.0000014,-0.5553577,0.1613294,0.,0., 0.,0.0445758,-0.093783,0.,-0.1861546,0.1851192,0.0737638,0.0505561,-0. 0812189,0.050556,0.1321409,0.0468918,-0.161215,0.0930776,0.1851192,0.0 737638,-0.0505561,0.0812189,-0.050556,0.1321409,0.0468918,0.161215,0.0 930776,0.1851192|Polar=9.8264558,0.,9.8264509,0.,-0.0000052,6.0681364| PG=C03V [C3(N1),3SGV(H1)]|NImag=0||0.63154874,0.,0.63154885,0.,0.00000 006,0.22817151,-0.06038361,0.,0.,0.05982673,0.,-0.36064906,-0.11894853 ,0.,0.39658030,0.,-0.17857223,-0.07605719,0.,0.14162491,0.07584615,-0. 28558263,0.13001868,-0.10301246,0.00027845,-0.00278048,-0.00242642,0.3 1239190,0.13001873,-0.13544993,0.05947425,0.03438013,-0.01796562,0.018 47366,-0.14581857,0.14401512,-0.15464806,0.08928610,-0.07605718,0.0147 8545,-0.01133817,0.00010552,0.12265077,-0.07081245,0.07584615,-0.28558 263,-0.13001868,0.10301246,0.00027845,0.00278048,0.00242642,-0.0270876 6,-0.01858031,0.01721187,0.31239190,-0.13001873,-0.13544993,0.05947425 ,-0.03438013,-0.01796562,0.01847366,0.01858031,0.00940048,-0.00713549, 0.14581857,0.14401512,0.15464806,0.08928610,-0.07605718,-0.01478545,-0 .01133817,0.00010552,-0.01721187,-0.00713549,0.00010552,-0.12265077,-0 .07081245,0.07584615||0.,0.,-0.00001410,0.,0.00000242,0.00000470,0.000 00210,-0.00000121,0.00000470,-0.00000210,-0.00000121,0.00000470|||@ IN THE WOODS WE RETURN TO REASON AND FAITH. -- EMERSON Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 14 15:01:45 2016.