Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7000. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Feb-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mlw115\Chemistry\1styearlab\mwills_NH3_molecule_opt_po p.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 optimisation1 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. -0.13563 H 0. 1.19587 0.37416 H 1.03566 -0.59794 0.37416 H -1.03566 -0.59794 0.37416 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) 105.6245 estimate D2E/DX2 ! ! A2 A(2,1,4) 105.6245 estimate D2E/DX2 ! ! A3 A(3,1,4) 105.6245 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -111.6299 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 -0.135628 2 1 0 0.000000 1.195873 0.374163 3 1 0 1.035657 -0.597937 0.374163 4 1 0 -1.035657 -0.597937 0.374163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.300000 0.000000 3 H 1.300000 2.071313 0.000000 4 H 1.300000 2.071313 2.071313 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 0.152937 2 1 0 0.000000 1.195873 -0.356854 3 1 0 -1.035657 -0.597937 -0.356854 4 1 0 1.035657 -0.597937 -0.356854 --------------------------------------------------------------------- Rotational constants (GHZ): 179.9663341 179.9663341 116.8800611 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 9.3146844114 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= 4.74D-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) = -56.4508858722 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0219 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (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 -- -14.37998 -0.76142 -0.38863 -0.38863 -0.25915 Alpha virt. eigenvalues -- -0.00760 0.06830 0.06830 0.66664 0.73011 Alpha virt. eigenvalues -- 0.73011 0.74177 0.78267 0.78267 1.06583 Alpha virt. eigenvalues -- 1.49220 1.49220 1.67875 1.81005 1.81005 Alpha virt. eigenvalues -- 2.00226 2.14517 2.14517 2.41128 2.46100 Alpha virt. eigenvalues -- 2.46100 2.70219 3.14366 3.14366 3.68014 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.37998 -0.76142 -0.38863 -0.38863 -0.25915 1 1 N 1S 0.99299 -0.20592 0.00000 0.00000 -0.08176 2 2S 0.03369 0.44502 0.00000 0.00000 0.17493 3 2PX 0.00000 0.00000 0.44900 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.44900 0.00000 5 2PZ -0.00140 -0.08613 0.00000 0.00000 0.53003 6 3S 0.00285 0.49137 0.00000 0.00000 0.38771 7 3PX 0.00000 0.00000 0.25360 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.25360 0.00000 9 3PZ 0.00057 -0.05222 0.00000 0.00000 0.40344 10 4XX -0.00782 -0.00369 0.00000 -0.01047 -0.00199 11 4YY -0.00782 -0.00369 0.00000 0.01047 -0.00199 12 4ZZ -0.00776 -0.01106 0.00000 0.00000 -0.03256 13 4XY 0.00000 0.00000 -0.01209 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02534 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02534 0.00000 16 2 H 1S 0.00021 0.10034 0.00000 0.25940 -0.09768 17 2S -0.00015 0.03114 0.00000 0.26787 -0.14615 18 3PX 0.00000 0.00000 0.00820 0.00000 0.00000 19 3PY -0.00014 -0.01250 0.00000 -0.01259 0.00486 20 3PZ 0.00002 0.00476 0.00000 0.00718 0.01043 21 3 H 1S 0.00021 0.10034 -0.22465 -0.12970 -0.09768 22 2S -0.00015 0.03114 -0.23198 -0.13393 -0.14615 23 3PX 0.00012 0.01083 -0.00739 -0.00900 -0.00421 24 3PY 0.00007 0.00625 -0.00900 0.00300 -0.00243 25 3PZ 0.00002 0.00476 -0.00622 -0.00359 0.01043 26 4 H 1S 0.00021 0.10034 0.22465 -0.12970 -0.09768 27 2S -0.00015 0.03114 0.23198 -0.13393 -0.14615 28 3PX -0.00012 -0.01083 -0.00739 0.00900 0.00421 29 3PY 0.00007 0.00625 0.00900 0.00300 -0.00243 30 3PZ 0.00002 0.00476 0.00622 -0.00359 0.01043 6 7 8 9 10 (A1)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- -0.00760 0.06830 0.06830 0.66664 0.73011 1 1 N 1S -0.11217 0.00000 0.00000 -0.00610 0.00000 2 2S 0.19835 0.00000 0.00000 0.21963 0.00000 3 2PX 0.00000 0.00000 0.48609 0.00000 0.00000 4 2PY 0.00000 -0.48609 0.00000 0.00000 0.06689 5 2PZ -0.31771 0.00000 0.00000 -0.73745 0.00000 6 3S 1.01329 0.00000 0.00000 -0.79035 0.00000 7 3PX 0.00000 0.00000 0.72189 0.00000 0.00000 8 3PY 0.00000 -0.72189 0.00000 0.00000 -0.04537 9 3PZ -0.44453 0.00000 0.00000 0.82360 0.00000 10 4XX -0.03177 -0.01160 0.00000 -0.02983 0.14444 11 4YY -0.03177 0.01160 0.00000 -0.02983 -0.14444 12 4ZZ -0.01126 0.00000 0.00000 0.06131 0.00000 13 4XY 0.00000 0.00000 0.01339 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.00559 0.00000 0.00000 15 4YZ 0.00000 0.00559 0.00000 0.00000 0.11941 16 2 H 1S -0.12780 0.18288 0.00000 -0.47173 -0.96997 17 2S -0.64372 0.99759 0.00000 0.62189 1.08954 18 3PX 0.00000 0.00000 0.00977 0.00000 0.00000 19 3PY -0.00932 0.01240 0.00000 -0.04152 0.02889 20 3PZ -0.00095 -0.00983 0.00000 0.01479 0.01040 21 3 H 1S -0.12780 -0.09144 0.15838 -0.47173 0.48498 22 2S -0.64372 -0.49879 0.86394 0.62189 -0.54477 23 3PX 0.00807 0.00960 -0.00686 0.03596 -0.01235 24 3PY 0.00466 -0.00423 -0.00960 0.02076 0.05028 25 3PZ -0.00095 0.00491 -0.00851 0.01479 -0.00520 26 4 H 1S -0.12780 -0.09144 -0.15838 -0.47173 0.48498 27 2S -0.64372 -0.49879 -0.86394 0.62189 -0.54477 28 3PX -0.00807 -0.00960 -0.00686 -0.03596 0.01235 29 3PY 0.00466 -0.00423 0.00960 0.02076 0.05028 30 3PZ -0.00095 0.00491 0.00851 0.01479 -0.00520 11 12 13 14 15 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 0.73011 0.74177 0.78267 0.78267 1.06583 1 1 N 1S 0.00000 0.02682 0.00000 0.00000 -0.05575 2 2S 0.00000 -0.59093 0.00000 0.00000 -1.42146 3 2PX -0.06689 0.00000 0.00000 -0.97397 0.00000 4 2PY 0.00000 0.00000 -0.97397 0.00000 0.00000 5 2PZ 0.00000 -0.61782 0.00000 0.00000 0.24303 6 3S 0.00000 1.06368 0.00000 0.00000 2.93135 7 3PX 0.04537 0.00000 0.00000 1.55954 0.00000 8 3PY 0.00000 0.00000 1.55954 0.00000 0.00000 9 3PZ 0.00000 0.67348 0.00000 0.00000 -0.64468 10 4XX 0.00000 -0.05510 0.03590 0.00000 -0.37157 11 4YY 0.00000 -0.05510 -0.03590 0.00000 -0.37157 12 4ZZ 0.00000 -0.15855 0.00000 0.00000 -0.10734 13 4XY -0.16679 0.00000 0.00000 0.04145 0.00000 14 4XZ -0.11941 0.00000 0.00000 0.02039 0.00000 15 4YZ 0.00000 0.00000 0.02039 0.00000 0.00000 16 2 H 1S 0.00000 0.44783 0.02215 0.00000 -0.31806 17 2S 0.00000 -0.43497 -0.81428 0.00000 -0.43943 18 3PX -0.05741 0.00000 0.00000 0.05224 0.00000 19 3PY 0.00000 0.01895 0.08848 0.00000 -0.00634 20 3PZ 0.00000 0.03380 -0.01858 0.00000 -0.07905 21 3 H 1S -0.84002 0.44783 -0.01108 -0.01918 -0.31806 22 2S 0.94357 -0.43497 0.40714 0.70519 -0.43943 23 3PX -0.03602 -0.01641 0.01569 0.07942 0.00549 24 3PY 0.01235 -0.00947 0.06130 0.01569 0.00317 25 3PZ 0.00901 0.03380 0.00929 0.01609 -0.07905 26 4 H 1S 0.84002 0.44783 -0.01108 0.01918 -0.31806 27 2S -0.94357 -0.43497 0.40714 -0.70519 -0.43943 28 3PX -0.03602 0.01641 -0.01569 0.07942 -0.00549 29 3PY -0.01235 -0.00947 0.06130 -0.01569 0.00317 30 3PZ -0.00901 0.03380 0.00929 -0.01609 -0.07905 16 17 18 19 20 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 1.49220 1.49220 1.67875 1.81005 1.81005 1 1 N 1S 0.00000 0.00000 -0.00580 0.00000 0.00000 2 2S 0.00000 0.00000 0.39989 0.00000 0.00000 3 2PX -0.04506 0.00000 0.00000 0.00000 0.25776 4 2PY 0.00000 -0.04506 0.00000 0.25776 0.00000 5 2PZ 0.00000 0.00000 -0.14404 0.00000 0.00000 6 3S 0.00000 0.00000 -0.55902 0.00000 0.00000 7 3PX 0.14803 0.00000 0.00000 0.00000 -0.22346 8 3PY 0.00000 0.14803 0.00000 -0.22346 0.00000 9 3PZ 0.00000 0.00000 0.35173 0.00000 0.00000 10 4XX 0.00000 -0.43325 -0.36122 0.42438 0.00000 11 4YY 0.00000 0.43325 -0.36122 -0.42438 0.00000 12 4ZZ 0.00000 0.00000 0.81382 0.00000 0.00000 13 4XY -0.50027 0.00000 0.00000 0.00000 0.49003 14 4XZ 0.56709 0.00000 0.00000 0.00000 0.46787 15 4YZ 0.00000 0.56709 0.00000 0.46787 0.00000 16 2 H 1S 0.00000 -0.06823 0.23034 0.46479 0.00000 17 2S 0.00000 -0.00973 0.01850 -0.28011 0.00000 18 3PX -0.28583 0.00000 0.00000 0.00000 0.07966 19 3PY 0.00000 0.10384 0.04305 0.41555 0.00000 20 3PZ 0.00000 0.28451 -0.24869 -0.06458 0.00000 21 3 H 1S 0.05909 0.03411 0.23034 -0.23240 -0.40252 22 2S 0.00843 0.00487 0.01850 0.14005 0.24258 23 3PX 0.00642 0.16873 -0.03728 0.14545 0.33158 24 3PY 0.16873 -0.18841 -0.02152 0.16363 0.14545 25 3PZ -0.24639 -0.14225 -0.24869 0.03229 0.05593 26 4 H 1S -0.05909 0.03411 0.23034 -0.23240 0.40252 27 2S -0.00843 0.00487 0.01850 0.14005 -0.24258 28 3PX 0.00642 -0.16873 0.03728 -0.14545 0.33158 29 3PY -0.16873 -0.18841 -0.02152 0.16363 -0.14545 30 3PZ 0.24639 -0.14225 -0.24869 0.03229 -0.05593 21 22 23 24 25 (A2)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 2.00226 2.14517 2.14517 2.41128 2.46100 1 1 N 1S 0.00000 0.00000 0.00000 -0.00572 0.00000 2 2S 0.00000 0.00000 0.00000 -0.14595 0.00000 3 2PX 0.00000 0.00000 -0.08614 0.00000 0.00000 4 2PY 0.00000 0.08614 0.00000 0.00000 0.08909 5 2PZ 0.00000 0.00000 0.00000 0.11248 0.00000 6 3S 0.00000 0.00000 0.00000 0.31213 0.00000 7 3PX 0.00000 0.00000 0.37558 0.00000 0.00000 8 3PY 0.00000 -0.37558 0.00000 0.00000 -0.26861 9 3PZ 0.00000 0.00000 0.00000 -0.42096 0.00000 10 4XX 0.00000 -0.01499 0.00000 -0.25129 -0.45893 11 4YY 0.00000 0.01499 0.00000 -0.25129 0.45893 12 4ZZ 0.00000 0.00000 0.00000 0.52259 0.00000 13 4XY 0.00000 0.00000 0.01731 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.28703 0.00000 0.00000 15 4YZ 0.00000 -0.28703 0.00000 0.00000 0.41198 16 2 H 1S 0.00000 0.03143 0.00000 -0.04081 0.03303 17 2S 0.00000 0.13337 0.00000 -0.08568 0.07265 18 3PX 0.57795 0.00000 -0.41491 0.00000 0.00000 19 3PY 0.00000 0.23438 0.00000 0.25774 -0.10147 20 3PZ 0.00000 0.65797 0.00000 0.50355 -0.29746 21 3 H 1S 0.00000 -0.01571 0.02722 -0.04081 -0.01652 22 2S 0.00000 -0.06668 0.11550 -0.08568 -0.03632 23 3PX -0.28897 -0.07817 -0.27951 -0.22321 -0.33733 24 3PY 0.50052 0.36978 0.07817 -0.12887 0.48281 25 3PZ 0.00000 -0.32898 0.56981 0.50355 0.14873 26 4 H 1S 0.00000 -0.01571 -0.02722 -0.04081 -0.01652 27 2S 0.00000 -0.06668 -0.11550 -0.08568 -0.03632 28 3PX -0.28897 0.07817 -0.27951 0.22321 0.33733 29 3PY -0.50052 0.36978 -0.07817 -0.12887 0.48281 30 3PZ 0.00000 -0.32898 -0.56981 0.50355 0.14873 26 27 28 29 30 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.46100 2.70219 3.14366 3.14366 3.68014 1 1 N 1S 0.00000 -0.20209 0.00000 0.00000 -0.40062 2 2S 0.00000 -0.05765 0.00000 0.00000 1.36846 3 2PX 0.08909 0.00000 0.00000 0.10515 0.00000 4 2PY 0.00000 0.00000 0.10515 0.00000 0.00000 5 2PZ 0.00000 -0.06124 0.00000 0.00000 0.10959 6 3S 0.00000 2.12105 0.00000 0.00000 1.90403 7 3PX -0.26861 0.00000 0.00000 0.82120 0.00000 8 3PY 0.00000 0.00000 0.82120 0.00000 0.00000 9 3PZ 0.00000 -0.53181 0.00000 0.00000 -0.10089 10 4XX 0.00000 -0.17906 -0.60927 0.00000 -1.45644 11 4YY 0.00000 -0.17906 0.60927 0.00000 -1.45644 12 4ZZ 0.00000 -0.79389 0.00000 0.00000 -1.30847 13 4XY -0.52992 0.00000 0.00000 -0.70353 0.00000 14 4XZ 0.41198 0.00000 0.00000 -0.64810 0.00000 15 4YZ 0.00000 0.00000 -0.64810 0.00000 0.00000 16 2 H 1S 0.00000 -0.17662 -0.35373 0.00000 0.08373 17 2S 0.00000 -0.45904 -0.49945 0.00000 -0.20016 18 3PX 0.67757 0.00000 0.00000 -0.10317 0.00000 19 3PY 0.00000 0.60638 0.84315 0.00000 -0.24781 20 3PZ 0.00000 -0.19869 -0.38604 0.00000 0.12834 21 3 H 1S -0.02861 -0.17662 0.17687 0.30634 0.08373 22 2S -0.06291 -0.45904 0.24972 0.43254 -0.20016 23 3PX 0.09329 -0.52514 0.40977 0.60657 0.21461 24 3PY -0.33733 -0.30319 0.13341 0.40977 0.12390 25 3PZ 0.25761 -0.19869 0.19302 0.33432 0.12834 26 4 H 1S 0.02861 -0.17662 0.17687 -0.30634 0.08373 27 2S 0.06291 -0.45904 0.24972 -0.43254 -0.20016 28 3PX 0.09329 0.52514 -0.40977 0.60657 -0.21461 29 3PY 0.33733 -0.30319 0.13341 -0.40977 0.12390 30 3PZ -0.25761 -0.19869 0.19302 -0.33432 0.12834 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.07023 2 2S -0.14497 0.45955 3 2PX 0.00000 0.00000 0.40320 4 2PY 0.00000 0.00000 0.00000 0.40320 5 2PZ -0.05397 0.10868 0.00000 0.00000 0.57671 6 3S -0.26011 0.57317 0.00000 0.00000 0.32635 7 3PX 0.00000 0.00000 0.22773 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22773 0.00000 9 3PZ -0.04332 0.09470 0.00000 0.00000 0.43666 10 4XX -0.01369 -0.00450 0.00000 -0.00940 -0.00145 11 4YY -0.01369 -0.00450 0.00000 0.00940 -0.00145 12 4ZZ -0.00552 -0.02176 0.00000 0.00000 -0.03258 13 4XY 0.00000 0.00000 -0.01086 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02276 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02276 0.00000 16 2 H 1S -0.02493 0.05514 0.00000 0.23294 -0.12084 17 2S 0.01078 -0.02342 0.00000 0.24055 -0.16029 18 3PX 0.00000 0.00000 0.00736 0.00000 0.00000 19 3PY 0.00408 -0.00944 0.00000 -0.01130 0.00731 20 3PZ -0.00362 0.00789 0.00000 0.00645 0.01024 21 3 H 1S -0.02493 0.05514 -0.20173 -0.11647 -0.12084 22 2S 0.01078 -0.02342 -0.20832 -0.12027 -0.16029 23 3PX -0.00354 0.00817 -0.00664 -0.00808 -0.00633 24 3PY -0.00204 0.00472 -0.00808 0.00270 -0.00365 25 3PZ -0.00362 0.00789 -0.00558 -0.00322 0.01024 26 4 H 1S -0.02493 0.05514 0.20173 -0.11647 -0.12084 27 2S 0.01078 -0.02342 0.20832 -0.12027 -0.16029 28 3PX 0.00354 -0.00817 -0.00664 0.00808 0.00633 29 3PY -0.00204 0.00472 0.00808 0.00270 -0.00365 30 3PZ -0.00362 0.00789 0.00558 -0.00322 0.01024 6 7 8 9 10 6 3S 0.78354 7 3PX 0.00000 0.12863 8 3PY 0.00000 0.00000 0.12863 9 3PZ 0.26151 0.00000 0.00000 0.33098 10 4XX -0.00521 0.00000 -0.00531 -0.00123 0.00038 11 4YY -0.00521 0.00000 0.00531 -0.00123 -0.00006 12 4ZZ -0.03616 0.00000 0.00000 -0.02512 0.00033 13 4XY 0.00000 -0.00613 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01285 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01285 0.00000 0.00053 16 2 H 1S 0.02286 0.00000 0.13157 -0.08930 -0.00579 17 2S -0.08272 0.00000 0.13586 -0.12117 -0.00526 18 3PX 0.00000 0.00416 0.00000 0.00000 0.00000 19 3PY -0.00852 0.00000 -0.00638 0.00523 0.00034 20 3PZ 0.01277 0.00000 0.00364 0.00792 -0.00023 21 3 H 1S 0.02286 -0.11394 -0.06578 -0.08930 0.00236 22 2S -0.08272 -0.11766 -0.06793 -0.12117 0.00316 23 3PX 0.00738 -0.00375 -0.00456 -0.00453 0.00012 24 3PY 0.00426 -0.00456 0.00152 -0.00261 -0.00010 25 3PZ 0.01277 -0.00315 -0.00182 0.00792 0.00000 26 4 H 1S 0.02286 0.11394 -0.06578 -0.08930 0.00236 27 2S -0.08272 0.11766 -0.06793 -0.12117 0.00316 28 3PX -0.00738 -0.00375 0.00456 0.00453 -0.00012 29 3PY 0.00426 0.00456 0.00152 -0.00261 -0.00010 30 3PZ 0.01277 0.00315 -0.00182 0.00792 0.00000 11 12 13 14 15 11 4YY 0.00038 12 4ZZ 0.00033 0.00249 13 4XY 0.00000 0.00000 0.00029 14 4XZ 0.00000 0.00000 0.00061 0.00128 15 4YZ -0.00053 0.00000 0.00000 0.00000 0.00128 16 2 H 1S 0.00508 0.00414 0.00000 0.00000 -0.01315 17 2S 0.00596 0.00883 0.00000 0.00000 -0.01358 18 3PX 0.00000 0.00000 -0.00020 -0.00042 0.00000 19 3PY -0.00019 -0.00004 0.00000 0.00000 0.00064 20 3PZ 0.00007 -0.00079 0.00000 0.00000 -0.00036 21 3 H 1S -0.00307 0.00414 0.00543 0.01139 0.00657 22 2S -0.00245 0.00883 0.00561 0.01176 0.00679 23 3PX -0.00025 0.00003 0.00018 0.00037 0.00046 24 3PY 0.00003 0.00002 0.00022 0.00046 -0.00015 25 3PZ -0.00015 -0.00079 0.00015 0.00032 0.00018 26 4 H 1S -0.00307 0.00414 -0.00543 -0.01139 0.00657 27 2S -0.00245 0.00883 -0.00561 -0.01176 0.00679 28 3PX 0.00025 -0.00003 0.00018 0.00037 -0.00046 29 3PY 0.00003 0.00002 -0.00022 -0.00046 -0.00015 30 3PZ -0.00015 -0.00079 -0.00015 -0.00032 0.00018 16 17 18 19 20 16 2 H 1S 0.17380 17 2S 0.17377 0.18817 18 3PX 0.00000 0.00000 0.00013 19 3PY -0.00999 -0.00894 0.00000 0.00068 20 3PZ 0.00264 0.00109 0.00000 -0.00020 0.00037 21 3 H 1S -0.02807 -0.03468 -0.00368 -0.00019 -0.00294 22 2S -0.03468 -0.02710 -0.00380 0.00117 -0.00468 23 3PX -0.00167 -0.00292 -0.00012 -0.00009 -0.00011 24 3PY 0.00329 0.00271 -0.00015 -0.00026 0.00005 25 3PZ -0.00294 -0.00468 -0.00010 0.00007 0.00021 26 4 H 1S -0.02807 -0.03468 0.00368 -0.00019 -0.00294 27 2S -0.03468 -0.02710 0.00380 0.00117 -0.00468 28 3PX 0.00167 0.00292 -0.00012 0.00009 0.00011 29 3PY 0.00329 0.00271 0.00015 -0.00026 0.00005 30 3PZ -0.00294 -0.00468 0.00010 0.00007 0.00021 21 22 23 24 25 21 3 H 1S 0.17380 22 2S 0.17377 0.18817 23 3PX 0.00865 0.00774 0.00054 24 3PY 0.00499 0.00447 0.00023 0.00027 25 3PZ 0.00264 0.00109 0.00017 0.00010 0.00037 26 4 H 1S -0.02807 -0.03468 0.00201 -0.00309 -0.00294 27 2S -0.03468 -0.02710 0.00089 -0.00388 -0.00468 28 3PX -0.00201 -0.00089 -0.00032 0.00003 0.00001 29 3PY -0.00309 -0.00388 -0.00003 -0.00005 -0.00012 30 3PZ -0.00294 -0.00468 -0.00001 -0.00012 0.00021 26 27 28 29 30 26 4 H 1S 0.17380 27 2S 0.17377 0.18817 28 3PX -0.00865 -0.00774 0.00054 29 3PY 0.00499 0.00447 -0.00023 0.00027 30 3PZ 0.00264 0.00109 -0.00017 0.00010 0.00037 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07023 2 2S -0.03221 0.45955 3 2PX 0.00000 0.00000 0.40320 4 2PY 0.00000 0.00000 0.00000 0.40320 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.57671 6 3S -0.04471 0.44450 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11826 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11826 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.22676 10 4XX -0.00069 -0.00286 0.00000 0.00000 0.00000 11 4YY -0.00069 -0.00286 0.00000 0.00000 0.00000 12 4ZZ -0.00028 -0.01384 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 -0.00022 0.00620 0.00000 0.03562 0.00788 17 2S 0.00059 -0.00728 0.00000 0.04014 0.01140 18 3PX 0.00000 0.00000 0.00036 0.00000 0.00000 19 3PY -0.00003 0.00129 0.00000 0.00207 0.00072 20 3PZ -0.00001 0.00046 0.00000 0.00064 0.00006 21 3 H 1S -0.00022 0.00620 0.02672 0.00891 0.00788 22 2S 0.00059 -0.00728 0.03010 0.01003 0.01140 23 3PX -0.00002 0.00097 0.00083 0.00081 0.00054 24 3PY -0.00001 0.00032 0.00081 -0.00003 0.00018 25 3PZ -0.00001 0.00046 0.00048 0.00016 0.00006 26 4 H 1S -0.00022 0.00620 0.02672 0.00891 0.00788 27 2S 0.00059 -0.00728 0.03010 0.01003 0.01140 28 3PX -0.00002 0.00097 0.00083 0.00081 0.00054 29 3PY -0.00001 0.00032 0.00081 -0.00003 0.00018 30 3PZ -0.00001 0.00046 0.00048 0.00016 0.00006 6 7 8 9 10 6 3S 0.78354 7 3PX 0.00000 0.12863 8 3PY 0.00000 0.00000 0.12863 9 3PZ 0.00000 0.00000 0.00000 0.33098 10 4XX -0.00349 0.00000 0.00000 0.00000 0.00038 11 4YY -0.00349 0.00000 0.00000 0.00000 -0.00002 12 4ZZ -0.02424 0.00000 0.00000 0.00000 0.00011 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 0.00633 0.00000 0.05833 0.01688 -0.00036 17 2S -0.04693 0.00000 0.06930 0.02635 -0.00145 18 3PX 0.00000 0.00066 0.00000 0.00000 0.00000 19 3PY 0.00141 0.00000 0.00083 0.00064 -0.00002 20 3PZ 0.00090 0.00000 0.00045 0.00084 -0.00001 21 3 H 1S 0.00633 0.04375 0.01458 0.01688 0.00050 22 2S -0.04693 0.05198 0.01733 0.02635 0.00105 23 3PX 0.00106 0.00022 0.00057 0.00048 0.00002 24 3PY 0.00035 0.00057 0.00013 0.00016 -0.00002 25 3PZ 0.00090 0.00034 0.00011 0.00084 0.00000 26 4 H 1S 0.00633 0.04375 0.01458 0.01688 0.00050 27 2S -0.04693 0.05198 0.01733 0.02635 0.00105 28 3PX 0.00106 0.00022 0.00057 0.00048 0.00002 29 3PY 0.00035 0.00057 0.00013 0.00016 -0.00002 30 3PZ 0.00090 0.00034 0.00011 0.00084 0.00000 11 12 13 14 15 11 4YY 0.00038 12 4ZZ 0.00011 0.00249 13 4XY 0.00000 0.00000 0.00029 14 4XZ 0.00000 0.00000 0.00000 0.00128 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00128 16 2 H 1S 0.00133 0.00040 0.00000 0.00000 0.00194 17 2S 0.00210 0.00256 0.00000 0.00000 0.00077 18 3PX 0.00000 0.00000 -0.00003 0.00002 0.00000 19 3PY 0.00005 0.00000 0.00000 0.00000 0.00014 20 3PZ 0.00001 0.00001 0.00000 0.00000 -0.00001 21 3 H 1S -0.00034 0.00040 0.00082 0.00146 0.00049 22 2S -0.00072 0.00256 0.00032 0.00057 0.00019 23 3PX -0.00003 0.00000 0.00003 0.00006 0.00006 24 3PY 0.00000 0.00000 0.00000 0.00006 0.00000 25 3PZ -0.00001 0.00001 0.00002 -0.00001 0.00000 26 4 H 1S -0.00034 0.00040 0.00082 0.00146 0.00049 27 2S -0.00072 0.00256 0.00032 0.00057 0.00019 28 3PX -0.00003 0.00000 0.00003 0.00006 0.00006 29 3PY 0.00000 0.00000 0.00000 0.00006 0.00000 30 3PZ -0.00001 0.00001 0.00002 -0.00001 0.00000 16 17 18 19 20 16 2 H 1S 0.17380 17 2S 0.11439 0.18817 18 3PX 0.00000 0.00000 0.00013 19 3PY 0.00000 0.00000 0.00000 0.00068 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00037 21 3 H 1S -0.00014 -0.00306 0.00001 0.00000 0.00000 22 2S -0.00306 -0.00788 0.00013 -0.00007 0.00000 23 3PX 0.00000 -0.00010 0.00000 0.00000 0.00000 24 3PY 0.00001 0.00016 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00014 -0.00306 0.00001 0.00000 0.00000 27 2S -0.00306 -0.00788 0.00013 -0.00007 0.00000 28 3PX 0.00000 -0.00010 0.00000 0.00000 0.00000 29 3PY 0.00001 0.00016 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 0.17380 22 2S 0.11439 0.18817 23 3PX 0.00000 0.00000 0.00054 24 3PY 0.00000 0.00000 0.00000 0.00027 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00037 26 4 H 1S -0.00014 -0.00306 0.00001 0.00000 0.00000 27 2S -0.00306 -0.00788 0.00006 0.00000 0.00000 28 3PX 0.00001 0.00006 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 0.17380 27 2S 0.11439 0.18817 28 3PX 0.00000 0.00000 0.00054 29 3PY 0.00000 0.00000 0.00000 0.00027 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00037 Gross orbital populations: 1 1 1 N 1S 1.99266 2 2S 0.85427 3 2PX 0.63971 4 2PY 0.63971 5 2PZ 0.86367 6 3S 1.03726 7 3PX 0.44124 8 3PY 0.44124 9 3PZ 0.69187 10 4XX -0.00530 11 4YY -0.00530 12 4ZZ -0.02671 13 4XY 0.00265 14 4XZ 0.00558 15 4YZ 0.00558 16 2 H 1S 0.41614 17 2S 0.37835 18 3PX 0.00142 19 3PY 0.00766 20 3PZ 0.00372 21 3 H 1S 0.41614 22 2S 0.37835 23 3PX 0.00610 24 3PY 0.00298 25 3PZ 0.00372 26 4 H 1S 0.41614 27 2S 0.37835 28 3PX 0.00610 29 3PY 0.00298 30 3PZ 0.00372 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.847988 0.243377 0.243377 0.243377 2 H 0.243377 0.591927 -0.014005 -0.014005 3 H 0.243377 -0.014005 0.591927 -0.014005 4 H 0.243377 -0.014005 -0.014005 0.591927 Mulliken charges: 1 1 N -0.578118 2 H 0.192706 3 H 0.192706 4 H 0.192706 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 33.6294 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.6458 Tot= 1.6458 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3586 YY= -6.3586 ZZ= -9.2867 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9760 YY= 0.9760 ZZ= -1.9520 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5288 ZZZ= -0.7522 XYY= 0.0000 XXY= -1.5288 XXZ= -0.9303 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.9303 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -14.6935 YYYY= -14.6935 ZZZZ= -11.9051 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.7014 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.8978 XXZZ= -4.5608 YYZZ= -4.5608 XXYZ= 0.7014 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.314684411423D+00 E-N=-1.499010095952D+02 KE= 5.524372558942D+01 Symmetry A' KE= 5.301338321842D+01 Symmetry A" KE= 2.230342370999D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.379982 21.974069 2 (A1)--O -0.761423 1.844600 3 (E)--O -0.388627 1.115171 4 (E)--O -0.388627 1.115171 5 (A1)--O -0.259146 1.572851 6 (A1)--V -0.007599 1.234424 7 (E)--V 0.068296 1.310130 8 (E)--V 0.068296 1.310130 9 (A1)--V 0.666642 2.430072 10 (E)--V 0.730110 1.778678 11 (E)--V 0.730110 1.778678 12 (A1)--V 0.741775 2.256814 13 (E)--V 0.782669 2.685142 14 (E)--V 0.782669 2.685142 15 (A1)--V 1.065834 2.087416 16 (E)--V 1.492200 2.433268 17 (E)--V 1.492200 2.433268 18 (A1)--V 1.678754 2.734053 19 (E)--V 1.810054 2.946889 20 (E)--V 1.810054 2.946889 21 (A2)--V 2.002264 2.767138 22 (E)--V 2.145172 2.930742 23 (E)--V 2.145172 2.930742 24 (A1)--V 2.411284 3.266802 25 (E)--V 2.460997 3.378381 26 (E)--V 2.460997 3.378381 27 (A1)--V 2.702191 4.221117 28 (E)--V 3.143656 4.255865 29 (E)--V 3.143656 4.255865 30 (A1)--V 3.680136 8.837273 Total kinetic energy from orbitals= 5.524372558942D+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 optimisation1 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 -14.28557 2 N 1 S Val( 2S) 1.74666 -0.68417 3 N 1 S Ryd( 3S) 0.00140 1.08727 4 N 1 S Ryd( 4S) 0.00000 3.57010 5 N 1 px Val( 2p) 1.31623 -0.20589 6 N 1 px Ryd( 3p) 0.00016 0.81285 7 N 1 py Val( 2p) 1.31623 -0.20589 8 N 1 py Ryd( 3p) 0.00016 0.81285 9 N 1 pz Val( 2p) 1.66438 -0.21669 10 N 1 pz Ryd( 3p) 0.00059 0.72539 11 N 1 dxy Ryd( 3d) 0.00033 2.08161 12 N 1 dxz Ryd( 3d) 0.00145 2.01720 13 N 1 dyz Ryd( 3d) 0.00145 2.01720 14 N 1 dx2y2 Ryd( 3d) 0.00033 2.08161 15 N 1 dz2 Ryd( 3d) 0.00100 1.87811 16 H 2 S Val( 1S) 0.64797 -0.06918 17 H 2 S Ryd( 2S) 0.00080 0.71001 18 H 2 px Ryd( 2p) 0.00012 2.13681 19 H 2 py Ryd( 2p) 0.00060 2.54077 20 H 2 pz Ryd( 2p) 0.00042 2.19619 21 H 3 S Val( 1S) 0.64797 -0.06918 22 H 3 S Ryd( 2S) 0.00080 0.71001 23 H 3 px Ryd( 2p) 0.00048 2.43978 24 H 3 py Ryd( 2p) 0.00024 2.23780 25 H 3 pz Ryd( 2p) 0.00042 2.19619 26 H 4 S Val( 1S) 0.64797 -0.06918 27 H 4 S Ryd( 2S) 0.00080 0.71001 28 H 4 px Ryd( 2p) 0.00048 2.43978 29 H 4 py Ryd( 2p) 0.00024 2.23780 30 H 4 pz Ryd( 2p) 0.00042 2.19619 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.05025 1.99989 6.04349 0.00687 8.05025 H 2 0.35008 0.00000 0.64797 0.00195 0.64992 H 3 0.35008 0.00000 0.64797 0.00195 0.64992 H 4 0.35008 0.00000 0.64797 0.00195 0.64992 ======================================================================= * Total * 0.00000 1.99989 7.98740 0.01271 10.00000 Natural Population -------------------------------------------------------- Core 1.99989 ( 99.9945% of 2) Valence 7.98740 ( 99.8425% of 8) Natural Minimal Basis 9.98729 ( 99.8729% of 10) Natural Rydberg Basis 0.01271 ( 0.1271% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.75)2p( 4.30) H 2 1S( 0.65) H 3 1S( 0.65) H 4 1S( 0.65) 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 9.99221 0.00779 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99989 ( 99.994% of 2) Valence Lewis 7.99232 ( 99.904% of 8) ================== ============================ Total Lewis 9.99221 ( 99.922% of 10) ----------------------------------------------------- Valence non-Lewis 0.00378 ( 0.038% of 10) Rydberg non-Lewis 0.00401 ( 0.040% of 10) ================== ============================ Total non-Lewis 0.00779 ( 0.078% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99849) BD ( 1) N 1 - H 2 ( 67.59%) 0.8221* N 1 s( 14.38%)p 5.95( 85.53%)d 0.01( 0.09%) 0.0000 0.3790 -0.0146 0.0000 0.0000 0.0000 0.8159 0.0090 -0.4352 0.0106 0.0000 0.0000 -0.0270 -0.0130 0.0032 ( 32.41%) 0.5693* H 2 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0004 0.0000 -0.0294 0.0069 2. (1.99849) BD ( 1) N 1 - H 3 ( 67.59%) 0.8221* N 1 s( 14.38%)p 5.95( 85.53%)d 0.01( 0.09%) 0.0000 -0.3790 0.0146 0.0000 0.7066 0.0078 0.4079 0.0045 0.4352 -0.0106 -0.0112 -0.0234 -0.0135 -0.0065 -0.0032 ( 32.41%) 0.5693* H 3 s( 99.91%)p 0.00( 0.09%) -0.9995 -0.0004 -0.0254 -0.0147 -0.0069 3. (1.99849) BD ( 1) N 1 - H 4 ( 67.59%) 0.8221* N 1 s( 14.38%)p 5.95( 85.53%)d 0.01( 0.09%) 0.0000 0.3790 -0.0146 0.0000 0.7066 0.0078 -0.4079 -0.0045 -0.4352 0.0106 -0.0112 -0.0234 0.0135 0.0065 0.0032 ( 32.41%) 0.5693* H 4 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0004 -0.0254 0.0147 0.0069 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. (1.99686) LP ( 1) N 1 s( 56.92%)p 0.76( 43.03%)d 0.00( 0.05%) 0.0001 0.7543 0.0156 0.0000 0.0000 0.0000 0.0000 0.0000 0.6560 -0.0072 0.0000 0.0000 0.0000 0.0000 -0.0219 6. (0.00000) RY*( 1) N 1 s( 99.91%)p 0.00( 0.09%)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( 0.11%)d99.99( 99.89%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 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 2.07( 0.03%)d99.99( 99.95%) 16. (0.00108) RY*( 1) H 2 s( 71.05%)p 0.41( 28.95%) -0.0074 0.8429 0.0000 -0.1169 0.5252 17. (0.00012) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 18. (0.00013) RY*( 3) H 2 s( 28.25%)p 2.54( 71.75%) 0.0150 0.5313 0.0000 0.3360 -0.7776 19. (0.00000) RY*( 4) H 2 s( 0.80%)p99.99( 99.20%) 20. (0.00108) RY*( 1) H 3 s( 71.05%)p 0.41( 28.95%) -0.0074 0.8429 0.1012 0.0584 0.5252 21. (0.00012) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 22. (0.00013) RY*( 3) H 3 s( 28.25%)p 2.54( 71.75%) 0.0150 0.5313 -0.2910 -0.1680 -0.7776 23. (0.00000) RY*( 4) H 3 s( 0.80%)p99.99( 99.20%) 24. (0.00108) RY*( 1) H 4 s( 71.05%)p 0.41( 28.95%) -0.0074 0.8429 -0.1012 0.0584 0.5252 25. (0.00012) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 26. (0.00013) RY*( 3) H 4 s( 28.25%)p 2.54( 71.75%) 0.0150 0.5313 0.2910 -0.1680 -0.7776 27. (0.00000) RY*( 4) H 4 s( 0.80%)p99.99( 99.20%) 28. (0.00126) BD*( 1) N 1 - H 2 ( 32.41%) 0.5693* N 1 s( 14.38%)p 5.95( 85.53%)d 0.01( 0.09%) 0.0000 -0.3790 0.0146 0.0000 0.0000 0.0000 -0.8159 -0.0090 0.4352 -0.0106 0.0000 0.0000 0.0270 0.0130 -0.0032 ( 67.59%) -0.8221* H 2 s( 99.91%)p 0.00( 0.09%) -0.9995 -0.0004 0.0000 0.0294 -0.0069 29. (0.00126) BD*( 1) N 1 - H 3 ( 32.41%) 0.5693* N 1 s( 14.38%)p 5.95( 85.53%)d 0.01( 0.09%) 0.0000 0.3790 -0.0146 0.0000 -0.7066 -0.0078 -0.4079 -0.0045 -0.4352 0.0106 0.0112 0.0234 0.0135 0.0065 0.0032 ( 67.59%) -0.8221* H 3 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0004 0.0254 0.0147 0.0069 30. (0.00126) BD*( 1) N 1 - H 4 ( 32.41%) 0.5693* N 1 s( 14.38%)p 5.95( 85.53%)d 0.01( 0.09%) 0.0000 -0.3790 0.0146 0.0000 -0.7066 -0.0078 0.4079 0.0045 0.4352 -0.0106 0.0112 0.0234 -0.0135 -0.0065 -0.0032 ( 67.59%) -0.8221* H 4 s( 99.91%)p 0.00( 0.09%) -0.9995 -0.0004 0.0254 -0.0147 -0.0069 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 2 113.1 90.0 117.2 90.0 4.1 -- -- -- 2. BD ( 1) N 1 - H 3 113.1 210.0 117.2 210.0 4.1 -- -- -- 3. BD ( 1) N 1 - H 4 113.1 330.0 117.2 330.0 4.1 -- -- -- 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 0.87 1.64 0.034 5. LP ( 1) N 1 / 20. RY*( 1) H 3 0.87 1.64 0.034 5. LP ( 1) N 1 / 24. RY*( 1) H 4 0.87 1.64 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 1.99849 -0.47340 2. BD ( 1) N 1 - H 3 1.99849 -0.47340 3. BD ( 1) N 1 - H 4 1.99849 -0.47340 4. CR ( 1) N 1 1.99989 -14.28534 5. LP ( 1) N 1 1.99686 -0.46715 16(v),20(v),24(v) 6. RY*( 1) N 1 0.00000 1.08577 7. RY*( 2) N 1 0.00000 3.57010 8. RY*( 3) N 1 0.00000 0.81243 9. RY*( 4) N 1 0.00000 0.81243 10. RY*( 5) N 1 0.00001 0.72557 11. RY*( 6) N 1 0.00000 2.08008 12. RY*( 7) N 1 0.00000 2.01620 13. RY*( 8) N 1 0.00000 2.01596 14. RY*( 9) N 1 0.00000 2.08032 15. RY*( 10) N 1 0.00000 1.87911 16. RY*( 1) H 2 0.00108 1.17140 17. RY*( 2) H 2 0.00012 2.13681 18. RY*( 3) H 2 0.00013 1.90147 19. RY*( 4) H 2 0.00000 2.37002 20. RY*( 1) H 3 0.00108 1.17140 21. RY*( 2) H 3 0.00012 2.13681 22. RY*( 3) H 3 0.00013 1.90147 23. RY*( 4) H 3 0.00000 2.37002 24. RY*( 1) H 4 0.00108 1.17140 25. RY*( 2) H 4 0.00012 2.13681 26. RY*( 3) H 4 0.00013 1.90147 27. RY*( 4) H 4 0.00000 2.37002 28. BD*( 1) N 1 - H 2 0.00126 0.12847 29. BD*( 1) N 1 - H 3 0.00126 0.12847 30. BD*( 1) N 1 - H 4 0.00126 0.12847 ------------------------------- Total Lewis 9.99221 ( 99.9221%) Valence non-Lewis 0.00378 ( 0.0378%) Rydberg non-Lewis 0.00401 ( 0.0401%) ------------------------------- 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 0.080304170 2 1 0.000000000 -0.096138335 -0.026768057 3 1 -0.083258241 0.048069168 -0.026768057 4 1 0.083258241 0.048069168 -0.026768057 ------------------------------------------------------------------- Cartesian Forces: Max 0.096138335 RMS 0.055019758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.098934915 RMS 0.066145255 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 --- 0.06326 0.16000 0.16000 0.18600 0.18600 Eigenvalues --- 0.18600 RFO step: Lambda=-1.06666673D-01 EMin= 6.32629598D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.500 Iteration 1 RMS(Cart)= 0.12273173 RMS(Int)= 0.00275391 Iteration 2 RMS(Cart)= 0.00208501 RMS(Int)= 0.00108733 Iteration 3 RMS(Cart)= 0.00001017 RMS(Int)= 0.00108730 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00108730 ClnCor: largest displacement from symmetrization is 1.09D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45664 -0.09893 0.00000 -0.16897 -0.16618 2.29046 R2 2.45664 -0.09893 0.00000 -0.16897 -0.16618 2.29046 R3 2.45664 -0.09893 0.00000 -0.16897 -0.16618 2.29046 A1 1.84349 -0.00463 0.00000 -0.02479 -0.03680 1.80670 A2 1.84349 -0.01976 0.00000 -0.04297 -0.03680 1.80670 A3 1.84349 -0.01976 0.00000 -0.04297 -0.03680 1.80670 D1 -1.94831 0.02144 0.00000 0.06308 0.06757 -1.88074 Item Value Threshold Converged? Maximum Force 0.098935 0.000450 NO RMS Force 0.066145 0.000300 NO Maximum Displacement 0.182637 0.001800 NO RMS Displacement 0.119566 0.001200 NO Predicted change in Energy=-4.436150D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.136646 2 1 0 0.000000 1.099226 0.374035 3 1 0 0.951958 -0.549613 0.374035 4 1 0 -0.951958 -0.549613 0.374035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.212061 0.000000 3 H 1.212061 1.903915 0.000000 4 H 1.212061 1.903915 1.903915 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 0.153204 2 1 0 0.000000 1.099226 -0.357477 3 1 0 -0.951958 -0.549613 -0.357477 4 1 0 0.951958 -0.549613 -0.357477 --------------------------------------------------------------------- Rotational constants (GHZ): 204.1838299 204.1838299 138.3365209 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 10.0022727813 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= 4.06D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mlw115\Chemistry\1styearlab\mwills_NH3_molecule_opt_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) = -56.5000155816 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0195 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 0.087089970 2 1 0.000000000 -0.081776301 -0.029029990 3 1 -0.070820354 0.040888151 -0.029029990 4 1 0.070820354 0.040888151 -0.029029990 ------------------------------------------------------------------- Cartesian Forces: Max 0.087089970 RMS 0.050145600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086394715 RMS 0.057101211 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= -4.91D-02 DEPred=-4.44D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0735D-01 Trust test= 1.11D+00 RLast= 3.02D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14740 R2 -0.03860 0.14740 R3 -0.03860 -0.03860 0.14740 A1 -0.00919 -0.00919 -0.00919 0.15806 A2 0.00158 0.00158 0.00158 -0.00084 0.16583 A3 0.00158 0.00158 0.00158 -0.00084 0.00583 D1 -0.01621 -0.01621 -0.01621 -0.00163 -0.01016 A3 D1 A3 0.16583 D1 -0.01016 0.01536 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.590 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.15967714 RMS(Int)= 0.09055101 Iteration 2 RMS(Cart)= 0.07894652 RMS(Int)= 0.00497259 Iteration 3 RMS(Cart)= 0.00048273 RMS(Int)= 0.00494443 Iteration 4 RMS(Cart)= 0.00000540 RMS(Int)= 0.00494442 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00494442 ClnCor: largest displacement from symmetrization is 4.47D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29046 -0.08639 -0.33236 0.00000 -0.33342 1.95704 R2 2.29046 -0.08639 -0.33236 0.00000 -0.33342 1.95704 R3 2.29046 -0.08639 -0.33236 0.00000 -0.33342 1.95704 A1 1.80670 -0.00335 -0.07360 0.00000 -0.07852 1.72818 A2 1.80670 -0.01200 -0.07360 0.00000 -0.07852 1.72818 A3 1.80670 -0.01200 -0.07360 0.00000 -0.07852 1.72818 D1 -1.88074 0.01152 0.13514 0.00000 0.12299 -1.75775 Item Value Threshold Converged? Maximum Force 0.086395 0.000450 NO RMS Force 0.057101 0.000300 NO Maximum Displacement 0.358651 0.001800 NO RMS Displacement 0.234982 0.001200 NO Predicted change in Energy=-7.488997D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.125032 2 1 0 0.000000 0.909436 0.370386 3 1 0 0.787595 -0.454718 0.370386 4 1 0 -0.787595 -0.454718 0.370386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.035622 0.000000 3 H 1.035622 1.575190 0.000000 4 H 1.035622 1.575190 1.575190 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 0.148625 2 1 0 0.000000 0.909436 -0.346793 3 1 0 -0.787595 -0.454718 -0.346793 4 1 0 0.787595 -0.454718 -0.346793 --------------------------------------------------------------------- Rotational constants (GHZ): 271.6179927 271.6179927 202.1000378 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 11.7383136969 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= 2.76D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mlw115\Chemistry\1styearlab\mwills_NH3_molecule_opt_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) = -56.5551802897 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0097 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 0.031910300 2 1 0.000000000 -0.001825256 -0.010636767 3 1 -0.001580718 0.000912628 -0.010636767 4 1 0.001580718 0.000912628 -0.010636767 ------------------------------------------------------------------- Cartesian Forces: Max 0.031910300 RMS 0.010675846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011340010 RMS 0.008301951 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 0.20030 R2 0.01430 0.20030 R3 0.01430 0.01430 0.20030 A1 -0.00501 -0.00501 -0.00501 0.15835 A2 0.00968 0.00968 0.00968 -0.00059 0.16339 A3 0.00968 0.00968 0.00968 -0.00059 0.00339 D1 -0.01838 -0.01838 -0.01838 -0.00121 -0.00492 A3 D1 A3 0.16339 D1 -0.00492 0.00702 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07776 0.15780 0.16000 0.18600 0.18600 Eigenvalues --- 0.24086 RFO step: Lambda=-3.84438874D-03 EMin= 7.77610525D-02 Quartic linear search produced a step of 0.02459. Iteration 1 RMS(Cart)= 0.04463842 RMS(Int)= 0.00466872 Iteration 2 RMS(Cart)= 0.00318133 RMS(Int)= 0.00324615 Iteration 3 RMS(Cart)= 0.00000273 RMS(Int)= 0.00324615 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00324615 ClnCor: largest displacement from symmetrization is 2.88D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95704 -0.00669 -0.00820 -0.02926 -0.03820 1.91885 R2 1.95704 -0.00669 -0.00820 -0.02926 -0.03820 1.91885 R3 1.95704 -0.00669 -0.00820 -0.02926 -0.03820 1.91885 A1 1.72818 0.00413 -0.00193 0.08252 0.07767 1.80585 A2 1.72818 0.01134 -0.00193 0.08356 0.07767 1.80585 A3 1.72818 0.01134 -0.00193 0.08356 0.07767 1.80585 D1 -1.75775 -0.00860 0.00302 -0.11704 -0.12152 -1.87927 Item Value Threshold Converged? Maximum Force 0.011340 0.000450 NO RMS Force 0.008302 0.000300 NO Maximum Displacement 0.095057 0.001800 NO RMS Displacement 0.043635 0.001200 NO Predicted change in Energy=-2.143531D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.074730 2 1 0 0.000000 0.920574 0.353756 3 1 0 0.797241 -0.460287 0.353756 4 1 0 -0.797241 -0.460287 0.353756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.015410 0.000000 3 H 1.015410 1.594481 0.000000 4 H 1.015410 1.594481 1.594481 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 0.128546 2 1 0 0.000000 0.920574 -0.299940 3 1 0 -0.797241 -0.460287 -0.299940 4 1 0 0.797241 -0.460287 -0.299940 --------------------------------------------------------------------- Rotational constants (GHZ): 290.8373381 290.8373381 197.2392171 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 11.9397188152 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= 2.75D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mlw115\Chemistry\1styearlab\mwills_NH3_molecule_opt_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) = -56.5574236597 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0086 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 0.002822005 2 1 0.000000000 0.005624226 -0.000940668 3 1 0.004870723 -0.002812113 -0.000940668 4 1 -0.004870723 -0.002812113 -0.000940668 ------------------------------------------------------------------- Cartesian Forces: Max 0.005624226 RMS 0.002965272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004701998 RMS 0.004036973 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= -2.24D-03 DEPred=-2.14D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-01 DXNew= 8.4853D-01 5.7896D-01 Trust test= 1.05D+00 RLast= 1.93D-01 DXMaxT set to 5.79D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.23179 R2 0.04579 0.23179 R3 0.04579 0.04579 0.23179 A1 0.00440 0.00440 0.00440 0.11336 A2 0.00311 0.00311 0.00311 -0.03960 0.13604 A3 0.00311 0.00311 0.00311 -0.03960 -0.02396 D1 -0.00109 -0.00109 -0.00109 -0.00707 -0.01707 A3 D1 A3 0.13604 D1 -0.01707 0.01397 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05304 0.15394 0.16000 0.18600 0.18600 Eigenvalues --- 0.32369 RFO step: Lambda=-7.24209005D-04 EMin= 5.30404623D-02 Quartic linear search produced a step of 0.20303. Iteration 1 RMS(Cart)= 0.03239438 RMS(Int)= 0.00197214 Iteration 2 RMS(Cart)= 0.00076534 RMS(Int)= 0.00176850 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00176850 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00176850 ClnCor: largest displacement from symmetrization is 2.75D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91885 0.00470 -0.00775 0.02049 0.01266 1.93151 R2 1.91885 0.00470 -0.00775 0.02049 0.01266 1.93151 R3 1.91885 0.00470 -0.00775 0.02049 0.01266 1.93151 A1 1.80585 0.00112 0.01577 0.02826 0.04110 1.84695 A2 1.80585 0.00399 0.01577 0.02675 0.04110 1.84695 A3 1.80585 0.00399 0.01577 0.02675 0.04110 1.84695 D1 -1.87927 -0.00382 -0.02467 -0.04803 -0.07578 -1.95505 Item Value Threshold Converged? Maximum Force 0.004702 0.000450 NO RMS Force 0.004037 0.000300 NO Maximum Displacement 0.043337 0.001800 NO RMS Displacement 0.032030 0.001200 NO Predicted change in Energy=-4.252754D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.051797 2 1 0 0.000000 0.941473 0.346122 3 1 0 0.815340 -0.470737 0.346122 4 1 0 -0.815340 -0.470737 0.346122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.022111 0.000000 3 H 1.022111 1.630679 0.000000 4 H 1.022111 1.630679 1.630679 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 0.119376 2 1 0 0.000000 0.941473 -0.278543 3 1 0 -0.815340 -0.470737 -0.278543 4 1 0 0.815340 -0.470737 -0.278543 --------------------------------------------------------------------- Rotational constants (GHZ): 291.5055277 291.5055277 188.5797460 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 11.8458626379 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= 2.86D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mlw115\Chemistry\1styearlab\mwills_NH3_molecule_opt_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) = -56.5577258913 A.U. after 9 cycles NFock= 9 Conv=0.76D-09 -V/T= 2.0095 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 0.003042409 2 1 0.000000000 -0.003390177 -0.001014136 3 1 -0.002935980 0.001695089 -0.001014136 4 1 0.002935980 0.001695089 -0.001014136 ------------------------------------------------------------------- Cartesian Forces: Max 0.003390177 RMS 0.001975297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003517528 RMS 0.002323676 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -3.02D-04 DEPred=-4.25D-04 R= 7.11D-01 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 9.7368D-01 3.1877D-01 Trust test= 7.11D-01 RLast= 1.06D-01 DXMaxT set to 5.79D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25843 R2 0.07243 0.25843 R3 0.07243 0.07243 0.25843 A1 0.00628 0.00628 0.00628 0.10896 A2 0.01770 0.01770 0.01770 -0.04663 0.13030 A3 0.01770 0.01770 0.01770 -0.04663 -0.02970 D1 -0.01847 -0.01847 -0.01847 -0.00448 -0.02056 A3 D1 A3 0.13030 D1 -0.02056 0.02308 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04512 0.15396 0.16000 0.18600 0.18600 Eigenvalues --- 0.41268 RFO step: Lambda=-4.45811437D-05 EMin= 4.51162940D-02 Quartic linear search produced a step of -0.21379. Iteration 1 RMS(Cart)= 0.00555666 RMS(Int)= 0.00024185 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00024184 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024184 ClnCor: largest displacement from symmetrization is 6.41D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93151 -0.00352 -0.00271 -0.00591 -0.00860 1.92291 R2 1.93151 -0.00352 -0.00271 -0.00591 -0.00860 1.92291 R3 1.93151 -0.00352 -0.00271 -0.00591 -0.00860 1.92291 A1 1.84695 -0.00010 -0.00879 0.00771 -0.00071 1.84624 A2 1.84695 -0.00046 -0.00879 0.00787 -0.00071 1.84624 A3 1.84695 -0.00046 -0.00879 0.00787 -0.00071 1.84624 D1 -1.95505 0.00050 0.01620 -0.01525 0.00139 -1.95366 Item Value Threshold Converged? Maximum Force 0.003518 0.000450 NO RMS Force 0.002324 0.000300 NO Maximum Displacement 0.008393 0.001800 NO RMS Displacement 0.005543 0.001200 NO Predicted change in Energy=-4.590551D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.050915 2 1 0 0.000000 0.937032 0.345825 3 1 0 0.811493 -0.468516 0.345825 4 1 0 -0.811493 -0.468516 0.345825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017561 0.000000 3 H 1.017561 1.622987 0.000000 4 H 1.017561 1.622987 1.622987 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 0.119022 2 1 0 0.000000 0.937032 -0.277718 3 1 0 -0.811493 -0.468516 -0.277718 4 1 0 0.811493 -0.468516 -0.277718 --------------------------------------------------------------------- Rotational constants (GHZ): 294.0398339 294.0398339 190.3716297 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 11.8990899902 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: "\\icnas2.cc.ic.ac.uk\mlw115\Chemistry\1styearlab\mwills_NH3_molecule_opt_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) = -56.5577683521 A.U. after 7 cycles NFock= 7 Conv=0.39D-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 -0.000401371 2 1 0.000000000 0.000270744 0.000133790 3 1 0.000234471 -0.000135372 0.000133790 4 1 -0.000234471 -0.000135372 0.000133790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401371 RMS 0.000190330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000301481 RMS 0.000197873 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 Update second derivatives using D2CorX and points 3 4 5 6 DE= -4.25D-05 DEPred=-4.59D-05 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 1.50D-02 DXNew= 9.7368D-01 4.5019D-02 Trust test= 9.25D-01 RLast= 1.50D-02 DXMaxT set to 5.79D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.27033 R2 0.08433 0.27033 R3 0.08433 0.08433 0.27033 A1 0.00310 0.00310 0.00310 0.10947 A2 0.01420 0.01420 0.01420 -0.04554 0.13141 A3 0.01420 0.01420 0.01420 -0.04554 -0.02859 D1 -0.01610 -0.01610 -0.01610 -0.00508 -0.02036 A3 D1 A3 0.13141 D1 -0.02036 0.02185 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04815 0.15551 0.16000 0.18600 0.18600 Eigenvalues --- 0.44477 RFO step: Lambda=-1.58090325D-07 EMin= 4.81489828D-02 Quartic linear search produced a step of -0.07619. Iteration 1 RMS(Cart)= 0.00045364 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000023 ClnCor: largest displacement from symmetrization is 1.64D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92291 0.00030 0.00066 0.00011 0.00076 1.92367 R2 1.92291 0.00030 0.00066 0.00011 0.00076 1.92367 R3 1.92291 0.00030 0.00066 0.00011 0.00076 1.92367 A1 1.84624 0.00000 0.00005 -0.00067 -0.00060 1.84564 A2 1.84624 -0.00002 0.00005 -0.00064 -0.00060 1.84564 A3 1.84624 -0.00002 0.00005 -0.00064 -0.00060 1.84564 D1 -1.95366 0.00002 -0.00011 0.00129 0.00118 -1.95248 Item Value Threshold Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000198 0.000300 YES Maximum Displacement 0.000936 0.001800 YES RMS Displacement 0.000452 0.001200 YES Predicted change in Energy=-3.765073D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0176 -DE/DX = 0.0003 ! ! R2 R(1,3) 1.0176 -DE/DX = 0.0003 ! ! R3 R(1,4) 1.0176 -DE/DX = 0.0003 ! ! A1 A(2,1,3) 105.7818 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7818 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7818 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.9366 -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 -0.050915 2 1 0 0.000000 0.937032 0.345825 3 1 0 0.811493 -0.468516 0.345825 4 1 0 -0.811493 -0.468516 0.345825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017561 0.000000 3 H 1.017561 1.622987 0.000000 4 H 1.017561 1.622987 1.622987 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 0.119022 2 1 0 0.000000 0.937032 -0.277718 3 1 0 -0.811493 -0.468516 -0.277718 4 1 0 0.811493 -0.468516 -0.277718 --------------------------------------------------------------------- Rotational constants (GHZ): 294.0398339 294.0398339 190.3716297 ********************************************************************** 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 -- -14.30552 -0.84475 -0.45045 -0.45045 -0.25307 Alpha virt. eigenvalues -- 0.07998 0.16938 0.16938 0.67853 0.67853 Alpha virt. eigenvalues -- 0.71440 0.87580 0.87580 0.88571 1.13351 Alpha virt. eigenvalues -- 1.41889 1.41889 1.83134 2.09384 2.24232 Alpha virt. eigenvalues -- 2.24232 2.34746 2.34746 2.79232 2.95181 Alpha virt. eigenvalues -- 2.95181 3.19986 3.42935 3.42935 3.90514 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.30552 -0.84475 -0.45045 -0.45045 -0.25307 1 1 N 1S 0.99274 -0.20029 0.00000 0.00000 -0.07643 2 2S 0.03461 0.41529 0.00000 0.00000 0.16169 3 2PX 0.00000 0.00000 0.00000 0.47883 0.00000 4 2PY 0.00000 0.00000 0.47883 0.00000 0.00000 5 2PZ -0.00146 -0.10793 0.00000 0.00000 0.55327 6 3S 0.00386 0.41222 0.00000 0.00000 0.35199 7 3PX 0.00000 0.00000 0.00000 0.23037 0.00000 8 3PY 0.00000 0.00000 0.23037 0.00000 0.00000 9 3PZ 0.00028 -0.04816 0.00000 0.00000 0.45287 10 4XX -0.00795 -0.00785 -0.01179 0.00000 0.00276 11 4YY -0.00795 -0.00785 0.01179 0.00000 0.00276 12 4ZZ -0.00810 -0.01072 0.00000 0.00000 -0.03757 13 4XY 0.00000 0.00000 0.00000 -0.01362 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.02980 0.00000 15 4YZ 0.00000 0.00000 -0.02980 0.00000 0.00000 16 2 H 1S 0.00011 0.14710 0.28246 0.00000 -0.06568 17 2S -0.00042 0.02019 0.20963 0.00000 -0.06974 18 3PX 0.00000 0.00000 0.00000 0.01311 0.00000 19 3PY 0.00024 -0.01835 -0.00708 0.00000 0.00422 20 3PZ -0.00007 0.00521 0.00687 0.00000 0.01564 21 3 H 1S 0.00011 0.14710 -0.14123 -0.24462 -0.06568 22 2S -0.00042 0.02019 -0.10481 -0.18154 -0.06974 23 3PX -0.00021 0.01589 -0.00874 -0.00203 -0.00365 24 3PY -0.00012 0.00917 0.00806 -0.00874 -0.00211 25 3PZ -0.00007 0.00521 -0.00343 -0.00595 0.01564 26 4 H 1S 0.00011 0.14710 -0.14123 0.24462 -0.06568 27 2S -0.00042 0.02019 -0.10481 0.18154 -0.06974 28 3PX 0.00021 -0.01589 0.00874 -0.00203 0.00365 29 3PY -0.00012 0.00917 0.00806 0.00874 -0.00211 30 3PZ -0.00007 0.00521 -0.00343 0.00595 0.01564 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.07998 0.16938 0.16938 0.67853 0.67853 1 1 N 1S -0.12783 0.00000 0.00000 0.00000 0.00000 2 2S 0.16741 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.41581 0.00000 0.00000 -0.34658 4 2PY 0.00000 0.00000 -0.41581 -0.34658 0.00000 5 2PZ -0.19568 0.00000 0.00000 0.00000 0.00000 6 3S 1.81197 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.00297 0.00000 0.00000 1.08940 8 3PY 0.00000 0.00000 -1.00297 1.08940 0.00000 9 3PZ -0.47316 0.00000 0.00000 0.00000 0.00000 10 4XX -0.04057 0.00000 -0.00621 0.11801 0.00000 11 4YY -0.04057 0.00000 0.00621 -0.11801 0.00000 12 4ZZ -0.03146 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00717 0.00000 0.00000 0.13626 14 4XZ 0.00000 -0.01450 0.00000 0.00000 0.08613 15 4YZ 0.00000 0.00000 0.01450 0.08613 0.00000 16 2 H 1S -0.05308 0.00000 0.10293 -0.77107 0.00000 17 2S -0.91813 0.00000 1.63323 0.14857 0.00000 18 3PX 0.00000 0.00805 0.00000 0.00000 0.05414 19 3PY -0.00816 0.00000 0.00012 0.00828 0.00000 20 3PZ 0.00265 0.00000 -0.00537 0.01596 0.00000 21 3 H 1S -0.05308 0.08914 -0.05147 0.38553 0.66776 22 2S -0.91813 1.41442 -0.81661 -0.07429 -0.12867 23 3PX 0.00706 0.00193 0.00354 -0.01986 0.01975 24 3PY 0.00408 -0.00354 -0.00601 0.04268 -0.01986 25 3PZ 0.00265 -0.00465 0.00269 -0.00798 -0.01383 26 4 H 1S -0.05308 -0.08914 -0.05147 0.38553 -0.66776 27 2S -0.91813 -1.41442 -0.81661 -0.07429 0.12867 28 3PX -0.00706 0.00193 -0.00354 0.01986 0.01975 29 3PY 0.00408 0.00354 -0.00601 0.04268 0.01986 30 3PZ 0.00265 0.00465 0.00269 -0.00798 0.01383 11 12 13 14 15 (A1)--V (E)--V (E)--V (A1)--V (A1)--V Eigenvalues -- 0.71440 0.87580 0.87580 0.88571 1.13351 1 1 N 1S 0.01153 0.00000 0.00000 0.06803 -0.07913 2 2S -0.12804 0.00000 0.00000 -0.67571 -1.50003 3 2PX 0.00000 -0.88724 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.88724 0.00000 0.00000 5 2PZ -0.96690 0.00000 0.00000 0.07987 0.15947 6 3S -0.16732 0.00000 0.00000 1.06203 3.95265 7 3PX 0.00000 1.54928 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -1.54928 0.00000 0.00000 9 3PZ 1.13528 0.00000 0.00000 0.05523 -0.74638 10 4XX -0.08149 0.00000 0.14640 0.05974 -0.37762 11 4YY -0.08149 0.00000 -0.14640 0.05974 -0.37762 12 4ZZ -0.04334 0.00000 0.00000 -0.21493 -0.04311 13 4XY 0.00000 -0.16905 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.12878 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.12878 0.00000 0.00000 16 2 H 1S 0.00389 0.00000 -0.46198 0.64663 -0.30182 17 2S 0.20491 0.00000 1.58545 -0.58518 -0.78109 18 3PX 0.00000 -0.03646 0.00000 0.00000 0.00000 19 3PY -0.05274 0.00000 -0.14815 0.11210 -0.01853 20 3PZ 0.00859 0.00000 0.07698 0.01080 -0.08678 21 3 H 1S 0.00389 -0.40009 0.23099 0.64663 -0.30182 22 2S 0.20491 1.37304 -0.79272 -0.58518 -0.78109 23 3PX 0.04568 0.10200 -0.07994 -0.09708 0.01605 24 3PY 0.02637 0.07994 -0.00969 -0.05605 0.00927 25 3PZ 0.00859 0.06667 -0.03849 0.01080 -0.08678 26 4 H 1S 0.00389 0.40009 0.23099 0.64663 -0.30182 27 2S 0.20491 -1.37304 -0.79272 -0.58518 -0.78109 28 3PX -0.04568 0.10200 0.07994 0.09708 -0.01605 29 3PY 0.02637 -0.07994 -0.00969 -0.05605 0.00927 30 3PZ 0.00859 -0.06667 -0.03849 0.01080 -0.08678 16 17 18 19 20 (E)--V (E)--V (A1)--V (A2)--V (E)--V Eigenvalues -- 1.41889 1.41889 1.83134 2.09384 2.24232 1 1 N 1S 0.00000 0.00000 -0.06531 0.00000 0.00000 2 2S 0.00000 0.00000 -0.65003 0.00000 0.00000 3 2PX 0.01941 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.01941 0.00000 0.00000 -0.15818 5 2PZ 0.00000 0.00000 0.01898 0.00000 0.00000 6 3S 0.00000 0.00000 1.92950 0.00000 0.00000 7 3PX 0.15547 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.15547 0.00000 0.00000 0.69313 9 3PZ 0.00000 0.00000 -0.68140 0.00000 0.00000 10 4XX 0.00000 -0.35734 0.25699 0.00000 -0.38863 11 4YY 0.00000 0.35734 0.25699 0.00000 0.38863 12 4ZZ 0.00000 0.00000 -0.87805 0.00000 0.00000 13 4XY -0.41262 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.51815 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.51815 0.00000 0.00000 -0.22540 16 2 H 1S 0.00000 -0.07442 -0.47194 0.00000 -0.52326 17 2S 0.00000 -0.02772 -0.28011 0.00000 -0.00652 18 3PX -0.27475 0.00000 0.00000 0.58772 0.00000 19 3PY 0.00000 0.10253 0.00632 0.00000 -0.47111 20 3PZ 0.00000 0.27001 0.22812 0.00000 -0.35564 21 3 H 1S 0.06445 0.03721 -0.47194 0.00000 0.26163 22 2S 0.02400 0.01386 -0.28011 0.00000 0.00326 23 3PX 0.00821 0.16337 -0.00548 -0.29386 -0.05393 24 3PY 0.16337 -0.18043 -0.00316 0.50898 -0.37770 25 3PZ -0.23384 -0.13501 0.22812 0.00000 0.17782 26 4 H 1S -0.06445 0.03721 -0.47194 0.00000 0.26163 27 2S -0.02400 0.01386 -0.28011 0.00000 0.00326 28 3PX 0.00821 -0.16337 0.00548 -0.29386 0.05393 29 3PY -0.16337 -0.18043 -0.00316 -0.50898 -0.37770 30 3PZ 0.23384 -0.13501 0.22812 0.00000 0.17782 21 22 23 24 25 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 2.24232 2.34746 2.34746 2.79232 2.95181 1 1 N 1S 0.00000 0.00000 0.00000 0.00263 0.00000 2 2S 0.00000 0.00000 0.00000 -0.15434 0.00000 3 2PX -0.15818 0.00000 0.17606 0.00000 0.00000 4 2PY 0.00000 0.17606 0.00000 0.00000 -0.03567 5 2PZ 0.00000 0.00000 0.00000 -0.10071 0.00000 6 3S 0.00000 0.00000 0.00000 0.40813 0.00000 7 3PX 0.69313 0.00000 0.06022 0.00000 0.00000 8 3PY 0.00000 0.06022 0.00000 0.00000 0.37395 9 3PZ 0.00000 0.00000 0.00000 -0.50817 0.00000 10 4XX 0.00000 0.34939 0.00000 -0.29348 0.65720 11 4YY 0.00000 -0.34939 0.00000 -0.29348 -0.65720 12 4ZZ 0.00000 0.00000 0.00000 0.76662 0.00000 13 4XY -0.44875 0.00000 0.40344 0.00000 0.00000 14 4XZ -0.22540 0.00000 0.59047 0.00000 0.00000 15 4YZ 0.00000 0.59047 0.00000 0.00000 -0.56719 16 2 H 1S 0.00000 0.34292 0.00000 -0.07302 -0.00849 17 2S 0.00000 -0.27310 0.00000 -0.12515 -0.15642 18 3PX -0.34656 0.00000 -0.30521 0.00000 0.00000 19 3PY 0.00000 0.03968 0.00000 0.30785 0.10157 20 3PZ 0.00000 -0.58783 0.00000 0.56276 0.38700 21 3 H 1S 0.45316 -0.17146 -0.29698 -0.07302 0.00424 22 2S 0.00564 0.13655 0.23652 -0.12515 0.07821 23 3PX -0.43998 0.14934 -0.04655 -0.26660 0.38745 24 3PY -0.05393 -0.21899 0.14934 -0.15392 -0.56951 25 3PZ 0.30799 0.29392 0.50908 0.56276 -0.19350 26 4 H 1S -0.45316 -0.17146 0.29698 -0.07302 0.00424 27 2S -0.00564 0.13655 -0.23652 -0.12515 0.07821 28 3PX -0.43998 -0.14934 -0.04655 0.26660 -0.38745 29 3PY 0.05393 -0.21899 -0.14934 -0.15392 -0.56951 30 3PZ -0.30799 0.29392 -0.50908 0.56276 -0.19350 26 27 28 29 30 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.95181 3.19986 3.42935 3.42935 3.90514 1 1 N 1S 0.00000 -0.20412 0.00000 0.00000 -0.43097 2 2S 0.00000 0.72811 0.00000 0.00000 0.89507 3 2PX 0.03567 0.00000 0.84230 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.84230 0.00000 5 2PZ 0.00000 -0.41181 0.00000 0.00000 0.39046 6 3S 0.00000 2.02360 0.00000 0.00000 2.57029 7 3PX -0.37395 0.00000 0.98039 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.98039 0.00000 9 3PZ 0.00000 -0.40134 0.00000 0.00000 -0.18326 10 4XX 0.00000 -0.11261 0.00000 -0.82374 -1.76546 11 4YY 0.00000 -0.11261 0.00000 0.82374 -1.76546 12 4ZZ 0.00000 -0.70126 0.00000 0.00000 -1.34625 13 4XY -0.75887 0.00000 -0.95118 0.00000 0.00000 14 4XZ 0.56719 0.00000 -0.88880 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.88880 0.00000 16 2 H 1S 0.00000 -0.41716 0.00000 -1.04275 0.42560 17 2S 0.00000 -0.45542 0.00000 -0.64742 -0.38207 18 3PX 0.79320 0.00000 -0.08343 0.00000 0.00000 19 3PY 0.00000 0.66579 0.00000 1.10976 -0.43707 20 3PZ 0.00000 -0.28785 0.00000 -0.46373 0.25304 21 3 H 1S -0.00735 -0.41716 0.90305 0.52138 0.42560 22 2S -0.13547 -0.45542 0.56068 0.32371 -0.38207 23 3PX 0.12212 -0.57659 0.81146 0.51667 0.37852 24 3PY -0.38745 -0.33289 0.51667 0.21486 0.21854 25 3PZ 0.33515 -0.28785 0.40160 0.23186 0.25304 26 4 H 1S 0.00735 -0.41716 -0.90305 0.52138 0.42560 27 2S 0.13547 -0.45542 -0.56068 0.32371 -0.38207 28 3PX 0.12212 0.57659 0.81146 -0.51667 -0.37852 29 3PY 0.38745 -0.33289 -0.51667 0.21486 0.21854 30 3PZ -0.33515 -0.28785 -0.40160 0.23186 0.25304 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06297 2 2S -0.12236 0.39961 3 2PX 0.00000 0.00000 0.45855 4 2PY 0.00000 0.00000 0.00000 0.45855 5 2PZ -0.04423 0.08917 0.00000 0.00000 0.63551 6 3S -0.21127 0.45648 0.00000 0.00000 0.30050 7 3PX 0.00000 0.00000 0.22061 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22061 0.00000 9 3PZ -0.04939 0.10647 0.00000 0.00000 0.51150 10 4XX -0.01306 -0.00618 0.00000 -0.01129 0.00477 11 4YY -0.01306 -0.00618 0.00000 0.01129 0.00477 12 4ZZ -0.00604 -0.02162 0.00000 0.00000 -0.03924 13 4XY 0.00000 0.00000 -0.01304 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02854 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02854 0.00000 16 2 H 1S -0.04867 0.10094 0.00000 0.27050 -0.10443 17 2S 0.00175 -0.00581 0.00000 0.20075 -0.08153 18 3PX 0.00000 0.00000 0.01255 0.00000 0.00000 19 3PY 0.00718 -0.01386 0.00000 -0.00678 0.00862 20 3PZ -0.00461 0.00938 0.00000 0.00658 0.01619 21 3 H 1S -0.04867 0.10094 -0.23426 -0.13525 -0.10443 22 2S 0.00175 -0.00581 -0.17385 -0.10037 -0.08153 23 3PX -0.00622 0.01200 -0.00195 -0.00837 -0.00747 24 3PY -0.00359 0.00693 -0.00837 0.00772 -0.00431 25 3PZ -0.00461 0.00938 -0.00569 -0.00329 0.01619 26 4 H 1S -0.04867 0.10094 0.23426 -0.13525 -0.10443 27 2S 0.00175 -0.00581 0.17385 -0.10037 -0.08153 28 3PX 0.00622 -0.01200 -0.00195 0.00837 0.00747 29 3PY -0.00359 0.00693 0.00837 0.00772 -0.00431 30 3PZ -0.00461 0.00938 0.00569 -0.00329 0.01619 6 7 8 9 10 6 3S 0.58768 7 3PX 0.00000 0.10614 8 3PY 0.00000 0.00000 0.10614 9 3PZ 0.27911 0.00000 0.00000 0.41481 10 4XX -0.00459 0.00000 -0.00543 0.00325 0.00054 11 4YY -0.00459 0.00000 0.00543 0.00325 -0.00001 12 4ZZ -0.03535 0.00000 0.00000 -0.03300 0.00009 13 4XY 0.00000 -0.00627 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01373 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01373 0.00000 0.00070 16 2 H 1S 0.07504 0.00000 0.13014 -0.07366 -0.00934 17 2S -0.03245 0.00000 0.09658 -0.06511 -0.00564 18 3PX 0.00000 0.00604 0.00000 0.00000 0.00000 19 3PY -0.01216 0.00000 -0.00326 0.00559 0.00047 20 3PZ 0.01531 0.00000 0.00316 0.01367 -0.00016 21 3 H 1S 0.07504 -0.11270 -0.06507 -0.07366 0.00066 22 2S -0.03245 -0.08364 -0.04829 -0.06511 0.00178 23 3PX 0.01053 -0.00094 -0.00403 -0.00484 -0.00006 24 3PY 0.00608 -0.00403 0.00371 -0.00279 -0.00034 25 3PZ 0.01531 -0.00274 -0.00158 0.01367 0.00009 26 4 H 1S 0.07504 0.11270 -0.06507 -0.07366 0.00066 27 2S -0.03245 0.08364 -0.04829 -0.06511 0.00178 28 3PX -0.01053 -0.00094 0.00403 0.00484 0.00006 29 3PY 0.00608 0.00403 0.00371 -0.00279 -0.00034 30 3PZ 0.01531 0.00274 -0.00158 0.01367 0.00009 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00009 0.00318 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 0.00399 0.00178 0.00000 0.00000 -0.01683 17 2S 0.00425 0.00481 0.00000 0.00000 -0.01249 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 -0.00601 0.00178 0.00666 0.01458 0.00842 22 2S -0.00317 0.00481 0.00494 0.01082 0.00625 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 0.00035 0.00020 26 4 H 1S -0.00601 0.00178 -0.00666 -0.01458 0.00842 27 2S -0.00317 0.00481 -0.00494 -0.01082 0.00625 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 -0.00035 0.00020 16 17 18 19 20 16 2 H 1S 0.21147 17 2S 0.13352 0.09843 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 -0.02788 -0.04411 -0.00641 -0.00395 -0.00246 22 2S -0.04411 -0.03340 -0.00476 0.00015 -0.00341 23 3PX 0.00022 -0.00251 -0.00005 -0.00049 -0.00007 24 3PY 0.00753 0.00404 -0.00023 -0.00047 0.00014 25 3PZ -0.00246 -0.00341 -0.00016 -0.00001 0.00050 26 4 H 1S -0.02788 -0.04411 0.00641 -0.00395 -0.00246 27 2S -0.04411 -0.03340 0.00476 0.00015 -0.00341 28 3PX -0.00022 0.00251 -0.00005 0.00049 0.00007 29 3PY 0.00753 0.00404 0.00023 -0.00047 0.00014 30 3PZ -0.00246 -0.00341 0.00016 -0.00001 0.00050 21 22 23 24 25 21 3 H 1S 0.21147 22 2S 0.13352 0.09843 23 3PX 0.00862 0.00372 0.00069 24 3PY 0.00498 0.00215 0.00020 0.00046 25 3PZ 0.00336 0.00091 0.00014 0.00008 0.00064 26 4 H 1S -0.02788 -0.04411 0.00663 -0.00358 -0.00246 27 2S -0.04411 -0.03340 0.00225 -0.00420 -0.00341 28 3PX -0.00663 -0.00225 -0.00068 -0.00013 -0.00009 29 3PY -0.00358 -0.00420 0.00013 0.00015 -0.00013 30 3PZ -0.00246 -0.00341 0.00009 -0.00013 0.00050 26 27 28 29 30 26 4 H 1S 0.21147 27 2S 0.13352 0.09843 28 3PX -0.00862 -0.00372 0.00069 29 3PY 0.00498 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 2.06297 2 2S -0.02719 0.39961 3 2PX 0.00000 0.00000 0.45855 4 2PY 0.00000 0.00000 0.00000 0.45855 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63551 6 3S -0.03631 0.35400 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11456 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11456 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.26562 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 -0.01375 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 -0.00166 0.02609 0.00000 0.08085 0.01322 17 2S 0.00014 -0.00246 0.00000 0.03602 0.00619 18 3PX 0.00000 0.00000 0.00185 0.00000 0.00000 19 3PY -0.00034 0.00409 0.00000 0.00205 0.00164 20 3PZ -0.00009 0.00117 0.00000 0.00125 0.00108 21 3 H 1S -0.00166 0.02609 0.06064 0.02021 0.01322 22 2S 0.00014 -0.00246 0.02702 0.00901 0.00619 23 3PX -0.00026 0.00307 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 0.00108 26 4 H 1S -0.00166 0.02609 0.06064 0.02021 0.01322 27 2S 0.00014 -0.00246 0.02702 0.00901 0.00619 28 3PX -0.00026 0.00307 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 0.00108 6 7 8 9 10 6 3S 0.58768 7 3PX 0.00000 0.10614 8 3PY 0.00000 0.00000 0.10614 9 3PZ 0.00000 0.00000 0.00000 0.41481 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 -0.02369 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 0.03045 0.00000 0.06632 0.01589 -0.00134 17 2S -0.02281 0.00000 0.04782 0.01365 -0.00213 18 3PX 0.00000 0.00146 0.00000 0.00000 0.00000 19 3PY 0.00239 0.00000 0.00009 0.00064 -0.00006 20 3PZ 0.00127 0.00000 0.00036 0.00264 -0.00001 21 3 H 1S 0.03045 0.04974 0.01658 0.01589 0.00025 22 2S -0.02281 0.03587 0.01196 0.01365 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 0.00127 0.00027 0.00009 0.00264 0.00002 26 4 H 1S 0.03045 0.04974 0.01658 0.01589 0.00025 27 2S -0.02281 0.03587 0.01196 0.01365 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 0.00127 0.00027 0.00009 0.00264 0.00002 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00003 0.00318 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 0.00182 0.00035 0.00000 0.00000 0.00386 17 2S 0.00188 0.00187 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 0.00035 0.00156 0.00289 0.00096 22 2S -0.00125 0.00187 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 0.00035 0.00156 0.00289 0.00096 27 2S -0.00125 0.00187 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 0.21147 17 2S 0.08790 0.09843 18 3PX 0.00000 0.00000 0.00034 19 3PY 0.00000 0.00000 0.00000 0.00081 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 21 3 H 1S -0.00096 -0.00845 0.00013 0.00014 0.00000 22 2S -0.00845 -0.01564 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 -0.00845 0.00013 0.00014 0.00000 27 2S -0.00845 -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 0.21147 22 2S 0.08790 0.09843 23 3PX 0.00000 0.00000 0.00069 24 3PY 0.00000 0.00000 0.00000 0.00046 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 26 4 H 1S -0.00096 -0.00845 0.00027 0.00000 0.00000 27 2S -0.00845 -0.01564 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 0.21147 27 2S 0.08790 0.09843 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 0.79151 3 2PX 0.75615 4 2PY 0.75615 5 2PZ 0.96754 6 3S 0.90943 7 3PX 0.39478 8 3PY 0.39478 9 3PZ 0.77888 10 4XX -0.00879 11 4YY -0.00879 12 4ZZ -0.02764 13 4XY 0.00390 14 4XZ 0.00867 15 4YZ 0.00867 16 2 H 1S 0.51695 17 2S 0.21946 18 3PX 0.00449 19 3PY 0.01166 20 3PZ 0.00838 21 3 H 1S 0.51695 22 2S 0.21946 23 3PX 0.00986 24 3PY 0.00628 25 3PZ 0.00838 26 4 H 1S 0.51695 27 2S 0.21946 28 3PX 0.00986 29 3PY 0.00628 30 3PZ 0.00838 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.702632 0.338198 0.338198 0.338198 2 H 0.338198 0.487485 -0.032379 -0.032379 3 H 0.338198 -0.032379 0.487485 -0.032379 4 H 0.338198 -0.032379 -0.032379 0.487485 Mulliken charges: 1 1 N -0.717224 2 H 0.239075 3 H 0.239075 4 H 0.239075 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2274 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8448 Tot= 1.8448 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1571 YY= -6.1571 ZZ= -8.7228 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8552 YY= 0.8552 ZZ= -1.7104 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7689 ZZZ= -1.6133 XYY= 0.0000 XXY= -0.7689 XXZ= -0.8487 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8487 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7089 YYYY= -9.7089 ZZZZ= -9.7071 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3110 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2363 XXZZ= -3.2720 YYZZ= -3.2720 XXYZ= 0.3110 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189908999021D+01 E-N=-1.556788161918D+02 KE= 5.604747537623D+01 Symmetry A' KE= 5.342655610210D+01 Symmetry A" KE= 2.620919274133D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.305524 21.960754 2 (A1)--O -0.844747 1.812817 3 (E)--O -0.450445 1.310460 4 (E)--O -0.450445 1.310460 5 (A1)--O -0.253073 1.629247 6 (A1)--V 0.079976 1.023897 7 (E)--V 0.169382 1.054515 8 (E)--V 0.169382 1.054515 9 (E)--V 0.678534 1.653205 10 (E)--V 0.678534 1.653205 11 (A1)--V 0.714398 2.707819 12 (E)--V 0.875803 2.900863 13 (E)--V 0.875803 2.900863 14 (A1)--V 0.885711 2.592332 15 (A1)--V 1.133509 2.048023 16 (E)--V 1.418893 2.413463 17 (E)--V 1.418893 2.413463 18 (A1)--V 1.831340 2.870820 19 (A2)--V 2.093840 2.922814 20 (E)--V 2.242316 3.247607 21 (E)--V 2.242316 3.247607 22 (E)--V 2.347462 3.394682 23 (E)--V 2.347462 3.394682 24 (A1)--V 2.792323 3.726653 25 (E)--V 2.951806 3.925678 26 (E)--V 2.951806 3.925678 27 (A1)--V 3.199855 5.756072 28 (E)--V 3.429355 5.354825 29 (E)--V 3.429355 5.354825 30 (A1)--V 3.905143 8.819617 Total kinetic energy from orbitals= 5.604747537623D+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 optimisation1 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 -14.16785 2 N 1 S Val( 2S) 1.53242 -0.57701 3 N 1 S Ryd( 3S) 0.00043 1.20845 4 N 1 S Ryd( 4S) 0.00000 3.73011 5 N 1 px Val( 2p) 1.37256 -0.16284 6 N 1 px Ryd( 3p) 0.00158 0.77565 7 N 1 py Val( 2p) 1.37256 -0.16284 8 N 1 py Ryd( 3p) 0.00158 0.77565 9 N 1 pz Val( 2p) 1.83347 -0.21385 10 N 1 pz Ryd( 3p) 0.00521 0.73491 11 N 1 dxy Ryd( 3d) 0.00016 2.41235 12 N 1 dxz Ryd( 3d) 0.00162 2.29403 13 N 1 dyz Ryd( 3d) 0.00162 2.29403 14 N 1 dx2y2 Ryd( 3d) 0.00016 2.41235 15 N 1 dz2 Ryd( 3d) 0.00193 2.08053 16 H 2 S Val( 1S) 0.62251 0.13642 17 H 2 S Ryd( 2S) 0.00093 0.57830 18 H 2 px Ryd( 2p) 0.00034 2.32030 19 H 2 py Ryd( 2p) 0.00053 2.93444 20 H 2 pz Ryd( 2p) 0.00066 2.40564 21 H 3 S Val( 1S) 0.62251 0.13642 22 H 3 S Ryd( 2S) 0.00093 0.57830 23 H 3 px Ryd( 2p) 0.00048 2.78090 24 H 3 py Ryd( 2p) 0.00039 2.47383 25 H 3 pz Ryd( 2p) 0.00066 2.40564 26 H 4 S Val( 1S) 0.62251 0.13642 27 H 4 S Ryd( 2S) 0.00093 0.57830 28 H 4 px Ryd( 2p) 0.00048 2.78090 29 H 4 py Ryd( 2p) 0.00039 2.47383 30 H 4 pz Ryd( 2p) 0.00066 2.40564 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12512 1.99982 6.11100 0.01430 8.12512 H 2 0.37504 0.00000 0.62251 0.00245 0.62496 H 3 0.37504 0.00000 0.62251 0.00245 0.62496 H 4 0.37504 0.00000 0.62251 0.00245 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 9.99429 0.00571 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99982 ( 99.991% of 2) Valence Lewis 7.99448 ( 99.931% of 8) ================== ============================ Total Lewis 9.99429 ( 99.943% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00571 ( 0.057% of 10) ================== ============================ Total non-Lewis 0.00571 ( 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( 24.89%)p 3.01( 75.02%)d 0.00( 0.09%) 0.0001 0.4989 0.0059 0.0000 0.0000 0.0000 0.8155 0.0277 -0.2905 0.0051 0.0000 0.0000 -0.0280 -0.0087 0.0013 ( 31.17%) 0.5583* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0000 -0.0289 0.0072 2. (1.99909) BD ( 1) N 1 - H 3 ( 68.83%) 0.8297* N 1 s( 24.89%)p 3.01( 75.02%)d 0.00( 0.09%) 0.0001 0.4989 0.0059 0.0000 -0.7062 -0.0240 -0.4077 -0.0138 -0.2905 0.0051 0.0076 0.0243 0.0140 0.0044 0.0013 ( 31.17%) 0.5583* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0250 0.0145 0.0072 3. (1.99909) BD ( 1) N 1 - H 4 ( 68.83%) 0.8297* N 1 s( 24.89%)p 3.01( 75.02%)d 0.00( 0.09%) 0.0001 0.4989 0.0059 0.0000 0.7062 0.0240 -0.4077 -0.0138 -0.2905 0.0051 -0.0076 -0.0243 0.0140 0.0044 0.0013 ( 31.17%) 0.5583* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0250 0.0145 0.0072 4. (1.99982) CR ( 1) N 1 s(100.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99722) LP ( 1) N 1 s( 25.29%)p 2.95( 74.61%)d 0.00( 0.10%) 0.0001 0.5028 -0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.8623 -0.0506 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 4.20( 0.08%)d99.99( 99.90%) 16. (0.00111) RY*( 1) H 2 s( 72.66%)p 0.38( 27.34%) 0.0038 0.8524 0.0000 0.0018 -0.5228 17. (0.00045) RY*( 2) H 2 s( 26.70%)p 2.75( 73.30%) -0.0017 0.5167 0.0000 0.1501 0.8429 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( 0.73%)p99.99( 99.27%) 20. (0.00111) RY*( 1) H 3 s( 72.66%)p 0.38( 27.34%) 0.0038 0.8524 -0.0015 -0.0009 -0.5228 21. (0.00045) RY*( 2) H 3 s( 26.70%)p 2.75( 73.30%) -0.0017 0.5167 -0.1300 -0.0751 0.8429 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( 0.73%)p99.99( 99.27%) 24. (0.00111) RY*( 1) H 4 s( 72.66%)p 0.38( 27.34%) 0.0038 0.8524 0.0015 -0.0009 -0.5228 25. (0.00045) RY*( 2) H 4 s( 26.70%)p 2.75( 73.30%) -0.0017 0.5167 0.1300 -0.0751 0.8429 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( 0.73%)p99.99( 99.27%) 28. (0.00000) BD*( 1) N 1 - H 2 ( 31.17%) 0.5583* N 1 s( 24.89%)p 3.01( 75.02%)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( 24.89%)p 3.01( 75.02%)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( 24.89%)p 3.01( 75.02%)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 2 112.9 90.0 108.7 90.0 4.3 -- -- -- 2. BD ( 1) N 1 - H 3 112.9 210.0 108.7 210.0 4.3 -- -- -- 3. BD ( 1) N 1 - H 4 112.9 330.0 108.7 330.0 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 2.16 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 2.16 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 2.16 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 -0.60441 2. BD ( 1) N 1 - H 3 1.99909 -0.60441 3. BD ( 1) N 1 - H 4 1.99909 -0.60441 4. CR ( 1) N 1 1.99982 -14.16745 5. LP ( 1) N 1 1.99722 -0.31719 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20810 7. RY*( 2) N 1 0.00000 3.73011 8. RY*( 3) N 1 0.00000 0.77338 9. RY*( 4) N 1 0.00000 0.77338 10. RY*( 5) N 1 0.00000 0.73744 11. RY*( 6) N 1 0.00000 2.41032 12. RY*( 7) N 1 0.00000 2.29036 13. RY*( 8) N 1 0.00000 2.29013 14. RY*( 9) N 1 0.00000 2.41055 15. RY*( 10) N 1 0.00000 2.08193 16. RY*( 1) H 2 0.00111 1.11505 17. RY*( 2) H 2 0.00045 1.84667 18. RY*( 3) H 2 0.00034 2.32030 19. RY*( 4) H 2 0.00000 2.94803 20. RY*( 1) H 3 0.00111 1.11505 21. RY*( 2) H 3 0.00045 1.84667 22. RY*( 3) H 3 0.00034 2.32030 23. RY*( 4) H 3 0.00000 2.94803 24. RY*( 1) H 4 0.00111 1.11505 25. RY*( 2) H 4 0.00045 1.84667 26. RY*( 3) H 4 0.00034 2.32030 27. RY*( 4) H 4 0.00000 2.94803 28. BD*( 1) N 1 - H 2 0.00000 0.48700 29. BD*( 1) N 1 - H 3 0.00000 0.48700 30. BD*( 1) N 1 - H 4 0.00000 0.48700 ------------------------------- Total Lewis 9.99429 ( 99.9429%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00571 ( 0.0571%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-129|FOpt|RB3LYP|6-31G(d,p)|H3N1|MLW115|15-F eb-2016|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivit y integral=grid=ultrafine||nh3 optimisation1||0,1|N,0.,0.,-0.050914935 2|H,-0.0000000008,0.9370317039,0.3458250354|H,0.8114932601,-0.46851585 12,0.3458250354|H,-0.8114932593,-0.4685158527,0.3458250354||Version=EM 64W-G09RevD.01|State=1-A1|HF=-56.5577684|RMSD=3.946e-009|RMSF=1.903e-0 04|Dipole=0.,0.,0.7257934|Quadrupole=0.6358336,0.6358336,-1.2716672,0. ,0.,0.|PG=C03V [C3(N1),3SGV(H1)]||@ DIATOMIC MOLECULES ARE PECULIAR BECAUSE THEY ONLY HAVE TWO ENDS, AND THESE ENDS ARE VERY CLOSE TOGETHER. KLAUS RUEDENBERG, REV.MOD.PHYS. PG 176, 32, (1960) Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 15 15:16:07 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: "\\icnas2.cc.ic.ac.uk\mlw115\Chemistry\1styearlab\mwills_NH3_molecule_opt_pop.chk" ----------------- nh3 optimisation1 ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.,-0.0509149352 H,0,-0.0000000008,0.9370317039,0.3458250354 H,0,0.8114932601,-0.4685158512,0.3458250354 H,0,-0.8114932593,-0.4685158527,0.3458250354 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0176 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0176 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0176 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.7818 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 105.7818 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 105.7818 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -111.9366 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 -0.050915 2 1 0 0.000000 0.937032 0.345825 3 1 0 0.811493 -0.468516 0.345825 4 1 0 -0.811493 -0.468516 0.345825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017561 0.000000 3 H 1.017561 1.622987 0.000000 4 H 1.017561 1.622987 1.622987 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 0.119022 2 1 0 0.000000 0.937032 -0.277718 3 1 0 -0.811493 -0.468516 -0.277718 4 1 0 0.811493 -0.468516 -0.277718 --------------------------------------------------------------------- Rotational constants (GHZ): 294.0398339 294.0398339 190.3716297 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 11.8990899902 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: "\\icnas2.cc.ic.ac.uk\mlw115\Chemistry\1styearlab\mwills_NH3_molecule_opt_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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -56.5577683521 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -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= 4.72D+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= 3.57D-01 2.99D-01. 9 vectors produced by pass 2 Test12= 1.39D-15 1.11D-08 XBig12= 3.18D-03 1.98D-02. 9 vectors produced by pass 3 Test12= 1.39D-15 1.11D-08 XBig12= 2.37D-06 7.57D-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= 3.51D-13 2.09D-07. InvSVY: IOpt=1 It= 1 EMax= 3.52D-16 Solved reduced A of dimension 49 with 9 vectors. Isotropic polarizability for W= 0.000000 8.56 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 -- -14.30552 -0.84475 -0.45045 -0.45045 -0.25307 Alpha virt. eigenvalues -- 0.07998 0.16938 0.16938 0.67853 0.67853 Alpha virt. eigenvalues -- 0.71440 0.87580 0.87580 0.88571 1.13351 Alpha virt. eigenvalues -- 1.41889 1.41889 1.83134 2.09384 2.24232 Alpha virt. eigenvalues -- 2.24232 2.34746 2.34746 2.79232 2.95181 Alpha virt. eigenvalues -- 2.95181 3.19986 3.42935 3.42935 3.90514 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.30552 -0.84475 -0.45045 -0.45045 -0.25307 1 1 N 1S 0.99274 -0.20029 0.00000 0.00000 -0.07643 2 2S 0.03461 0.41529 0.00000 0.00000 0.16169 3 2PX 0.00000 0.00000 0.00000 0.47883 0.00000 4 2PY 0.00000 0.00000 0.47883 0.00000 0.00000 5 2PZ -0.00146 -0.10793 0.00000 0.00000 0.55327 6 3S 0.00386 0.41222 0.00000 0.00000 0.35199 7 3PX 0.00000 0.00000 0.00000 0.23037 0.00000 8 3PY 0.00000 0.00000 0.23037 0.00000 0.00000 9 3PZ 0.00028 -0.04816 0.00000 0.00000 0.45287 10 4XX -0.00795 -0.00785 -0.01179 0.00000 0.00276 11 4YY -0.00795 -0.00785 0.01179 0.00000 0.00276 12 4ZZ -0.00810 -0.01072 0.00000 0.00000 -0.03757 13 4XY 0.00000 0.00000 0.00000 -0.01362 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.02980 0.00000 15 4YZ 0.00000 0.00000 -0.02980 0.00000 0.00000 16 2 H 1S 0.00011 0.14710 0.28246 0.00000 -0.06568 17 2S -0.00042 0.02019 0.20963 0.00000 -0.06974 18 3PX 0.00000 0.00000 0.00000 0.01311 0.00000 19 3PY 0.00024 -0.01835 -0.00708 0.00000 0.00422 20 3PZ -0.00007 0.00521 0.00687 0.00000 0.01564 21 3 H 1S 0.00011 0.14710 -0.14123 -0.24462 -0.06568 22 2S -0.00042 0.02019 -0.10481 -0.18154 -0.06974 23 3PX -0.00021 0.01589 -0.00874 -0.00203 -0.00365 24 3PY -0.00012 0.00917 0.00806 -0.00874 -0.00211 25 3PZ -0.00007 0.00521 -0.00343 -0.00595 0.01564 26 4 H 1S 0.00011 0.14710 -0.14123 0.24462 -0.06568 27 2S -0.00042 0.02019 -0.10481 0.18154 -0.06974 28 3PX 0.00021 -0.01589 0.00874 -0.00203 0.00365 29 3PY -0.00012 0.00917 0.00806 0.00874 -0.00211 30 3PZ -0.00007 0.00521 -0.00343 0.00595 0.01564 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.07998 0.16938 0.16938 0.67853 0.67853 1 1 N 1S -0.12783 0.00000 0.00000 0.00000 0.00000 2 2S 0.16741 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.41581 -0.34658 0.00000 4 2PY 0.00000 -0.41581 0.00000 0.00000 -0.34658 5 2PZ -0.19568 0.00000 0.00000 0.00000 0.00000 6 3S 1.81197 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.00297 1.08940 0.00000 8 3PY 0.00000 -1.00297 0.00000 0.00000 1.08940 9 3PZ -0.47316 0.00000 0.00000 0.00000 0.00000 10 4XX -0.04057 -0.00621 0.00000 0.00000 0.11801 11 4YY -0.04057 0.00621 0.00000 0.00000 -0.11801 12 4ZZ -0.03146 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00717 0.13626 0.00000 14 4XZ 0.00000 0.00000 -0.01450 0.08613 0.00000 15 4YZ 0.00000 0.01450 0.00000 0.00000 0.08613 16 2 H 1S -0.05308 0.10293 0.00000 0.00000 -0.77107 17 2S -0.91813 1.63323 0.00000 0.00000 0.14857 18 3PX 0.00000 0.00000 0.00805 0.05414 0.00000 19 3PY -0.00816 0.00012 0.00000 0.00000 0.00828 20 3PZ 0.00265 -0.00537 0.00000 0.00000 0.01596 21 3 H 1S -0.05308 -0.05147 0.08914 0.66776 0.38553 22 2S -0.91813 -0.81661 1.41442 -0.12867 -0.07429 23 3PX 0.00706 0.00354 0.00193 0.01975 -0.01986 24 3PY 0.00408 -0.00601 -0.00354 -0.01986 0.04268 25 3PZ 0.00265 0.00269 -0.00465 -0.01383 -0.00798 26 4 H 1S -0.05308 -0.05147 -0.08914 -0.66776 0.38553 27 2S -0.91813 -0.81661 -1.41442 0.12867 -0.07429 28 3PX -0.00706 -0.00354 0.00193 0.01975 0.01986 29 3PY 0.00408 -0.00601 0.00354 0.01986 0.04268 30 3PZ 0.00265 0.00269 0.00465 0.01383 -0.00798 11 12 13 14 15 (A1)--V (E)--V (E)--V (A1)--V (A1)--V Eigenvalues -- 0.71440 0.87580 0.87580 0.88571 1.13351 1 1 N 1S 0.01153 0.00000 0.00000 0.06803 -0.07913 2 2S -0.12804 0.00000 0.00000 -0.67571 -1.50003 3 2PX 0.00000 -0.88724 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.88724 0.00000 0.00000 5 2PZ -0.96690 0.00000 0.00000 0.07987 0.15947 6 3S -0.16732 0.00000 0.00000 1.06203 3.95265 7 3PX 0.00000 1.54928 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -1.54928 0.00000 0.00000 9 3PZ 1.13528 0.00000 0.00000 0.05523 -0.74638 10 4XX -0.08149 0.00000 0.14640 0.05974 -0.37762 11 4YY -0.08149 0.00000 -0.14640 0.05974 -0.37762 12 4ZZ -0.04334 0.00000 0.00000 -0.21493 -0.04311 13 4XY 0.00000 -0.16905 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.12878 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.12878 0.00000 0.00000 16 2 H 1S 0.00389 0.00000 -0.46198 0.64663 -0.30182 17 2S 0.20491 0.00000 1.58545 -0.58518 -0.78109 18 3PX 0.00000 -0.03646 0.00000 0.00000 0.00000 19 3PY -0.05274 0.00000 -0.14815 0.11210 -0.01853 20 3PZ 0.00859 0.00000 0.07698 0.01080 -0.08678 21 3 H 1S 0.00389 -0.40009 0.23099 0.64663 -0.30182 22 2S 0.20491 1.37304 -0.79272 -0.58518 -0.78109 23 3PX 0.04568 0.10200 -0.07994 -0.09708 0.01605 24 3PY 0.02637 0.07994 -0.00969 -0.05605 0.00927 25 3PZ 0.00859 0.06667 -0.03849 0.01080 -0.08678 26 4 H 1S 0.00389 0.40009 0.23099 0.64663 -0.30182 27 2S 0.20491 -1.37304 -0.79272 -0.58518 -0.78109 28 3PX -0.04568 0.10200 0.07994 0.09708 -0.01605 29 3PY 0.02637 -0.07994 -0.00969 -0.05605 0.00927 30 3PZ 0.00859 -0.06667 -0.03849 0.01080 -0.08678 16 17 18 19 20 (E)--V (E)--V (A1)--V (A2)--V (E)--V Eigenvalues -- 1.41889 1.41889 1.83134 2.09384 2.24232 1 1 N 1S 0.00000 0.00000 -0.06531 0.00000 0.00000 2 2S 0.00000 0.00000 -0.65003 0.00000 0.00000 3 2PX 0.01941 0.00000 0.00000 0.00000 -0.15818 4 2PY 0.00000 0.01941 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.01898 0.00000 0.00000 6 3S 0.00000 0.00000 1.92950 0.00000 0.00000 7 3PX 0.15547 0.00000 0.00000 0.00000 0.69313 8 3PY 0.00000 0.15547 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.68140 0.00000 0.00000 10 4XX 0.00000 -0.35734 0.25699 0.00000 0.00000 11 4YY 0.00000 0.35734 0.25699 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.87805 0.00000 0.00000 13 4XY -0.41262 0.00000 0.00000 0.00000 -0.44875 14 4XZ 0.51815 0.00000 0.00000 0.00000 -0.22540 15 4YZ 0.00000 0.51815 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.07442 -0.47194 0.00000 0.00000 17 2S 0.00000 -0.02772 -0.28011 0.00000 0.00000 18 3PX -0.27475 0.00000 0.00000 0.58772 -0.34656 19 3PY 0.00000 0.10253 0.00632 0.00000 0.00000 20 3PZ 0.00000 0.27001 0.22812 0.00000 0.00000 21 3 H 1S 0.06445 0.03721 -0.47194 0.00000 0.45316 22 2S 0.02400 0.01386 -0.28011 0.00000 0.00564 23 3PX 0.00821 0.16337 -0.00548 -0.29386 -0.43998 24 3PY 0.16337 -0.18043 -0.00316 0.50898 -0.05393 25 3PZ -0.23384 -0.13501 0.22812 0.00000 0.30799 26 4 H 1S -0.06445 0.03721 -0.47194 0.00000 -0.45316 27 2S -0.02400 0.01386 -0.28011 0.00000 -0.00564 28 3PX 0.00821 -0.16337 0.00548 -0.29386 -0.43998 29 3PY -0.16337 -0.18043 -0.00316 -0.50898 0.05393 30 3PZ 0.23384 -0.13501 0.22812 0.00000 -0.30799 21 22 23 24 25 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 2.24232 2.34746 2.34746 2.79232 2.95181 1 1 N 1S 0.00000 0.00000 0.00000 0.00263 0.00000 2 2S 0.00000 0.00000 0.00000 -0.15434 0.00000 3 2PX 0.00000 0.00000 0.17606 0.00000 0.00000 4 2PY -0.15818 0.17606 0.00000 0.00000 -0.03567 5 2PZ 0.00000 0.00000 0.00000 -0.10071 0.00000 6 3S 0.00000 0.00000 0.00000 0.40813 0.00000 7 3PX 0.00000 0.00000 0.06022 0.00000 0.00000 8 3PY 0.69313 0.06022 0.00000 0.00000 0.37395 9 3PZ 0.00000 0.00000 0.00000 -0.50817 0.00000 10 4XX -0.38863 0.34939 0.00000 -0.29348 0.65720 11 4YY 0.38863 -0.34939 0.00000 -0.29348 -0.65720 12 4ZZ 0.00000 0.00000 0.00000 0.76662 0.00000 13 4XY 0.00000 0.00000 0.40344 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.59047 0.00000 0.00000 15 4YZ -0.22540 0.59047 0.00000 0.00000 -0.56719 16 2 H 1S -0.52326 0.34292 0.00000 -0.07302 -0.00849 17 2S -0.00652 -0.27310 0.00000 -0.12515 -0.15642 18 3PX 0.00000 0.00000 -0.30521 0.00000 0.00000 19 3PY -0.47111 0.03968 0.00000 0.30785 0.10157 20 3PZ -0.35564 -0.58783 0.00000 0.56276 0.38700 21 3 H 1S 0.26163 -0.17146 -0.29698 -0.07302 0.00424 22 2S 0.00326 0.13655 0.23652 -0.12515 0.07821 23 3PX -0.05393 0.14934 -0.04655 -0.26660 0.38745 24 3PY -0.37770 -0.21899 0.14934 -0.15392 -0.56951 25 3PZ 0.17782 0.29392 0.50908 0.56276 -0.19350 26 4 H 1S 0.26163 -0.17146 0.29698 -0.07302 0.00424 27 2S 0.00326 0.13655 -0.23652 -0.12515 0.07821 28 3PX 0.05393 -0.14934 -0.04655 0.26660 -0.38745 29 3PY -0.37770 -0.21899 -0.14934 -0.15392 -0.56951 30 3PZ 0.17782 0.29392 -0.50908 0.56276 -0.19350 26 27 28 29 30 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.95181 3.19986 3.42935 3.42935 3.90514 1 1 N 1S 0.00000 -0.20412 0.00000 0.00000 -0.43097 2 2S 0.00000 0.72811 0.00000 0.00000 0.89507 3 2PX 0.03567 0.00000 0.84230 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.84230 0.00000 5 2PZ 0.00000 -0.41181 0.00000 0.00000 0.39046 6 3S 0.00000 2.02360 0.00000 0.00000 2.57029 7 3PX -0.37395 0.00000 0.98039 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.98039 0.00000 9 3PZ 0.00000 -0.40134 0.00000 0.00000 -0.18326 10 4XX 0.00000 -0.11261 0.00000 -0.82374 -1.76546 11 4YY 0.00000 -0.11261 0.00000 0.82374 -1.76546 12 4ZZ 0.00000 -0.70126 0.00000 0.00000 -1.34625 13 4XY -0.75887 0.00000 -0.95118 0.00000 0.00000 14 4XZ 0.56719 0.00000 -0.88880 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.88880 0.00000 16 2 H 1S 0.00000 -0.41716 0.00000 -1.04275 0.42560 17 2S 0.00000 -0.45542 0.00000 -0.64742 -0.38207 18 3PX 0.79320 0.00000 -0.08343 0.00000 0.00000 19 3PY 0.00000 0.66579 0.00000 1.10976 -0.43707 20 3PZ 0.00000 -0.28785 0.00000 -0.46373 0.25304 21 3 H 1S -0.00735 -0.41716 0.90305 0.52138 0.42560 22 2S -0.13547 -0.45542 0.56068 0.32371 -0.38207 23 3PX 0.12212 -0.57659 0.81146 0.51667 0.37852 24 3PY -0.38745 -0.33289 0.51667 0.21486 0.21854 25 3PZ 0.33515 -0.28785 0.40160 0.23186 0.25304 26 4 H 1S 0.00735 -0.41716 -0.90305 0.52138 0.42560 27 2S 0.13547 -0.45542 -0.56068 0.32371 -0.38207 28 3PX 0.12212 0.57659 0.81146 -0.51667 -0.37852 29 3PY 0.38745 -0.33289 -0.51667 0.21486 0.21854 30 3PZ -0.33515 -0.28785 -0.40160 0.23186 0.25304 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06297 2 2S -0.12236 0.39961 3 2PX 0.00000 0.00000 0.45855 4 2PY 0.00000 0.00000 0.00000 0.45855 5 2PZ -0.04423 0.08917 0.00000 0.00000 0.63551 6 3S -0.21127 0.45648 0.00000 0.00000 0.30050 7 3PX 0.00000 0.00000 0.22061 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22061 0.00000 9 3PZ -0.04939 0.10647 0.00000 0.00000 0.51150 10 4XX -0.01306 -0.00618 0.00000 -0.01129 0.00477 11 4YY -0.01306 -0.00618 0.00000 0.01129 0.00477 12 4ZZ -0.00604 -0.02162 0.00000 0.00000 -0.03924 13 4XY 0.00000 0.00000 -0.01304 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02854 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02854 0.00000 16 2 H 1S -0.04867 0.10094 0.00000 0.27050 -0.10443 17 2S 0.00175 -0.00581 0.00000 0.20075 -0.08153 18 3PX 0.00000 0.00000 0.01255 0.00000 0.00000 19 3PY 0.00718 -0.01386 0.00000 -0.00678 0.00862 20 3PZ -0.00461 0.00938 0.00000 0.00658 0.01619 21 3 H 1S -0.04867 0.10094 -0.23426 -0.13525 -0.10443 22 2S 0.00175 -0.00581 -0.17385 -0.10037 -0.08153 23 3PX -0.00622 0.01200 -0.00195 -0.00837 -0.00747 24 3PY -0.00359 0.00693 -0.00837 0.00772 -0.00431 25 3PZ -0.00461 0.00938 -0.00569 -0.00329 0.01619 26 4 H 1S -0.04867 0.10094 0.23426 -0.13525 -0.10443 27 2S 0.00175 -0.00581 0.17385 -0.10037 -0.08153 28 3PX 0.00622 -0.01200 -0.00195 0.00837 0.00747 29 3PY -0.00359 0.00693 0.00837 0.00772 -0.00431 30 3PZ -0.00461 0.00938 0.00569 -0.00329 0.01619 6 7 8 9 10 6 3S 0.58768 7 3PX 0.00000 0.10614 8 3PY 0.00000 0.00000 0.10614 9 3PZ 0.27911 0.00000 0.00000 0.41481 10 4XX -0.00459 0.00000 -0.00543 0.00325 0.00054 11 4YY -0.00459 0.00000 0.00543 0.00325 -0.00001 12 4ZZ -0.03535 0.00000 0.00000 -0.03300 0.00009 13 4XY 0.00000 -0.00627 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01373 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01373 0.00000 0.00070 16 2 H 1S 0.07504 0.00000 0.13014 -0.07366 -0.00934 17 2S -0.03245 0.00000 0.09658 -0.06511 -0.00564 18 3PX 0.00000 0.00604 0.00000 0.00000 0.00000 19 3PY -0.01216 0.00000 -0.00326 0.00559 0.00047 20 3PZ 0.01531 0.00000 0.00316 0.01367 -0.00016 21 3 H 1S 0.07504 -0.11270 -0.06507 -0.07366 0.00066 22 2S -0.03245 -0.08364 -0.04829 -0.06511 0.00178 23 3PX 0.01053 -0.00094 -0.00403 -0.00484 -0.00006 24 3PY 0.00608 -0.00403 0.00371 -0.00279 -0.00034 25 3PZ 0.01531 -0.00274 -0.00158 0.01367 0.00009 26 4 H 1S 0.07504 0.11270 -0.06507 -0.07366 0.00066 27 2S -0.03245 0.08364 -0.04829 -0.06511 0.00178 28 3PX -0.01053 -0.00094 0.00403 0.00484 0.00006 29 3PY 0.00608 0.00403 0.00371 -0.00279 -0.00034 30 3PZ 0.01531 0.00274 -0.00158 0.01367 0.00009 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00009 0.00318 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 0.00399 0.00178 0.00000 0.00000 -0.01683 17 2S 0.00425 0.00481 0.00000 0.00000 -0.01249 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 -0.00601 0.00178 0.00666 0.01458 0.00842 22 2S -0.00317 0.00481 0.00494 0.01082 0.00625 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 0.00035 0.00020 26 4 H 1S -0.00601 0.00178 -0.00666 -0.01458 0.00842 27 2S -0.00317 0.00481 -0.00494 -0.01082 0.00625 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 -0.00035 0.00020 16 17 18 19 20 16 2 H 1S 0.21147 17 2S 0.13352 0.09843 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 -0.02788 -0.04411 -0.00641 -0.00395 -0.00246 22 2S -0.04411 -0.03340 -0.00476 0.00015 -0.00341 23 3PX 0.00022 -0.00251 -0.00005 -0.00049 -0.00007 24 3PY 0.00753 0.00404 -0.00023 -0.00047 0.00014 25 3PZ -0.00246 -0.00341 -0.00016 -0.00001 0.00050 26 4 H 1S -0.02788 -0.04411 0.00641 -0.00395 -0.00246 27 2S -0.04411 -0.03340 0.00476 0.00015 -0.00341 28 3PX -0.00022 0.00251 -0.00005 0.00049 0.00007 29 3PY 0.00753 0.00404 0.00023 -0.00047 0.00014 30 3PZ -0.00246 -0.00341 0.00016 -0.00001 0.00050 21 22 23 24 25 21 3 H 1S 0.21147 22 2S 0.13352 0.09843 23 3PX 0.00862 0.00372 0.00069 24 3PY 0.00498 0.00215 0.00020 0.00046 25 3PZ 0.00336 0.00091 0.00014 0.00008 0.00064 26 4 H 1S -0.02788 -0.04411 0.00663 -0.00358 -0.00246 27 2S -0.04411 -0.03340 0.00225 -0.00420 -0.00341 28 3PX -0.00663 -0.00225 -0.00068 -0.00013 -0.00009 29 3PY -0.00358 -0.00420 0.00013 0.00015 -0.00013 30 3PZ -0.00246 -0.00341 0.00009 -0.00013 0.00050 26 27 28 29 30 26 4 H 1S 0.21147 27 2S 0.13352 0.09843 28 3PX -0.00862 -0.00372 0.00069 29 3PY 0.00498 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 2.06297 2 2S -0.02719 0.39961 3 2PX 0.00000 0.00000 0.45855 4 2PY 0.00000 0.00000 0.00000 0.45855 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63551 6 3S -0.03631 0.35400 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11456 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11456 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.26562 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 -0.01375 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 -0.00166 0.02609 0.00000 0.08085 0.01322 17 2S 0.00014 -0.00246 0.00000 0.03602 0.00619 18 3PX 0.00000 0.00000 0.00185 0.00000 0.00000 19 3PY -0.00034 0.00409 0.00000 0.00205 0.00164 20 3PZ -0.00009 0.00117 0.00000 0.00125 0.00108 21 3 H 1S -0.00166 0.02609 0.06064 0.02021 0.01322 22 2S 0.00014 -0.00246 0.02702 0.00901 0.00619 23 3PX -0.00026 0.00307 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 0.00108 26 4 H 1S -0.00166 0.02609 0.06064 0.02021 0.01322 27 2S 0.00014 -0.00246 0.02702 0.00901 0.00619 28 3PX -0.00026 0.00307 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 0.00108 6 7 8 9 10 6 3S 0.58768 7 3PX 0.00000 0.10614 8 3PY 0.00000 0.00000 0.10614 9 3PZ 0.00000 0.00000 0.00000 0.41481 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 -0.02369 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 0.03045 0.00000 0.06632 0.01589 -0.00134 17 2S -0.02281 0.00000 0.04782 0.01365 -0.00213 18 3PX 0.00000 0.00146 0.00000 0.00000 0.00000 19 3PY 0.00239 0.00000 0.00009 0.00064 -0.00006 20 3PZ 0.00127 0.00000 0.00036 0.00264 -0.00001 21 3 H 1S 0.03045 0.04974 0.01658 0.01589 0.00025 22 2S -0.02281 0.03587 0.01196 0.01365 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 0.00127 0.00027 0.00009 0.00264 0.00002 26 4 H 1S 0.03045 0.04974 0.01658 0.01589 0.00025 27 2S -0.02281 0.03587 0.01196 0.01365 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 0.00127 0.00027 0.00009 0.00264 0.00002 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00003 0.00318 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 0.00182 0.00035 0.00000 0.00000 0.00386 17 2S 0.00188 0.00187 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 0.00035 0.00156 0.00289 0.00096 22 2S -0.00125 0.00187 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 0.00035 0.00156 0.00289 0.00096 27 2S -0.00125 0.00187 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 0.21147 17 2S 0.08790 0.09843 18 3PX 0.00000 0.00000 0.00034 19 3PY 0.00000 0.00000 0.00000 0.00081 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 21 3 H 1S -0.00096 -0.00845 0.00013 0.00014 0.00000 22 2S -0.00845 -0.01564 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 -0.00845 0.00013 0.00014 0.00000 27 2S -0.00845 -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 0.21147 22 2S 0.08790 0.09843 23 3PX 0.00000 0.00000 0.00069 24 3PY 0.00000 0.00000 0.00000 0.00046 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 26 4 H 1S -0.00096 -0.00845 0.00027 0.00000 0.00000 27 2S -0.00845 -0.01564 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 0.21147 27 2S 0.08790 0.09843 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 0.79151 3 2PX 0.75615 4 2PY 0.75615 5 2PZ 0.96754 6 3S 0.90943 7 3PX 0.39478 8 3PY 0.39478 9 3PZ 0.77888 10 4XX -0.00879 11 4YY -0.00879 12 4ZZ -0.02764 13 4XY 0.00390 14 4XZ 0.00867 15 4YZ 0.00867 16 2 H 1S 0.51695 17 2S 0.21946 18 3PX 0.00449 19 3PY 0.01166 20 3PZ 0.00838 21 3 H 1S 0.51695 22 2S 0.21946 23 3PX 0.00986 24 3PY 0.00628 25 3PZ 0.00838 26 4 H 1S 0.51695 27 2S 0.21946 28 3PX 0.00986 29 3PY 0.00628 30 3PZ 0.00838 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.702632 0.338198 0.338198 0.338198 2 H 0.338198 0.487485 -0.032379 -0.032379 3 H 0.338198 -0.032379 0.487485 -0.032379 4 H 0.338198 -0.032379 -0.032379 0.487485 Mulliken charges: 1 1 N -0.717224 2 H 0.239075 3 H 0.239075 4 H 0.239075 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.392115 2 H 0.130705 3 H 0.130705 4 H 0.130705 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2274 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8448 Tot= 1.8448 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1571 YY= -6.1571 ZZ= -8.7228 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8552 YY= 0.8552 ZZ= -1.7104 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7689 ZZZ= -1.6133 XYY= 0.0000 XXY= -0.7689 XXZ= -0.8487 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8487 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7089 YYYY= -9.7089 ZZZZ= -9.7071 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3110 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2363 XXZZ= -3.2720 YYZZ= -3.2720 XXYZ= 0.3110 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189908999021D+01 E-N=-1.556788161918D+02 KE= 5.604747537623D+01 Symmetry A' KE= 5.342655610210D+01 Symmetry A" KE= 2.620919274133D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.305524 21.960754 2 (A1)--O -0.844747 1.812817 3 (E)--O -0.450445 1.310460 4 (E)--O -0.450445 1.310460 5 (A1)--O -0.253073 1.629247 6 (A1)--V 0.079976 1.023897 7 (E)--V 0.169382 1.054515 8 (E)--V 0.169382 1.054515 9 (E)--V 0.678534 1.653205 10 (E)--V 0.678534 1.653205 11 (A1)--V 0.714398 2.707819 12 (E)--V 0.875803 2.900863 13 (E)--V 0.875803 2.900863 14 (A1)--V 0.885711 2.592332 15 (A1)--V 1.133509 2.048023 16 (E)--V 1.418893 2.413463 17 (E)--V 1.418893 2.413463 18 (A1)--V 1.831340 2.870820 19 (A2)--V 2.093840 2.922814 20 (E)--V 2.242316 3.247607 21 (E)--V 2.242316 3.247607 22 (E)--V 2.347462 3.394682 23 (E)--V 2.347462 3.394682 24 (A1)--V 2.792323 3.726653 25 (E)--V 2.951806 3.925678 26 (E)--V 2.951806 3.925678 27 (A1)--V 3.199855 5.756072 28 (E)--V 3.429355 5.354825 29 (E)--V 3.429355 5.354825 30 (A1)--V 3.905143 8.819617 Total kinetic energy from orbitals= 5.604747537623D+01 Exact polarizability: 9.817 0.000 9.817 0.000 0.000 6.059 Approx polarizability: 11.909 0.000 11.909 0.000 0.000 7.104 ******************************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 optimisation1 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 -14.16785 2 N 1 S Val( 2S) 1.53242 -0.57701 3 N 1 S Ryd( 3S) 0.00043 1.20845 4 N 1 S Ryd( 4S) 0.00000 3.73011 5 N 1 px Val( 2p) 1.37256 -0.16284 6 N 1 px Ryd( 3p) 0.00158 0.77565 7 N 1 py Val( 2p) 1.37256 -0.16284 8 N 1 py Ryd( 3p) 0.00158 0.77565 9 N 1 pz Val( 2p) 1.83347 -0.21385 10 N 1 pz Ryd( 3p) 0.00521 0.73491 11 N 1 dxy Ryd( 3d) 0.00016 2.41235 12 N 1 dxz Ryd( 3d) 0.00162 2.29403 13 N 1 dyz Ryd( 3d) 0.00162 2.29403 14 N 1 dx2y2 Ryd( 3d) 0.00016 2.41235 15 N 1 dz2 Ryd( 3d) 0.00193 2.08053 16 H 2 S Val( 1S) 0.62251 0.13642 17 H 2 S Ryd( 2S) 0.00093 0.57830 18 H 2 px Ryd( 2p) 0.00034 2.32030 19 H 2 py Ryd( 2p) 0.00053 2.93444 20 H 2 pz Ryd( 2p) 0.00066 2.40564 21 H 3 S Val( 1S) 0.62251 0.13642 22 H 3 S Ryd( 2S) 0.00093 0.57830 23 H 3 px Ryd( 2p) 0.00048 2.78090 24 H 3 py Ryd( 2p) 0.00039 2.47383 25 H 3 pz Ryd( 2p) 0.00066 2.40564 26 H 4 S Val( 1S) 0.62251 0.13642 27 H 4 S Ryd( 2S) 0.00093 0.57830 28 H 4 px Ryd( 2p) 0.00048 2.78090 29 H 4 py Ryd( 2p) 0.00039 2.47383 30 H 4 pz Ryd( 2p) 0.00066 2.40564 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12512 1.99982 6.11100 0.01430 8.12512 H 2 0.37504 0.00000 0.62251 0.00245 0.62496 H 3 0.37504 0.00000 0.62251 0.00245 0.62496 H 4 0.37504 0.00000 0.62251 0.00245 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 9.99429 0.00571 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99982 ( 99.991% of 2) Valence Lewis 7.99448 ( 99.931% of 8) ================== ============================ Total Lewis 9.99429 ( 99.943% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00571 ( 0.057% of 10) ================== ============================ Total non-Lewis 0.00571 ( 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( 24.89%)p 3.01( 75.02%)d 0.00( 0.09%) 0.0001 0.4989 0.0059 0.0000 0.0000 0.0000 0.8155 0.0277 -0.2905 0.0051 0.0000 0.0000 -0.0280 -0.0087 0.0013 ( 31.17%) 0.5583* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0000 -0.0289 0.0072 2. (1.99909) BD ( 1) N 1 - H 3 ( 68.83%) 0.8297* N 1 s( 24.89%)p 3.01( 75.02%)d 0.00( 0.09%) 0.0001 0.4989 0.0059 0.0000 -0.7062 -0.0240 -0.4077 -0.0138 -0.2905 0.0051 0.0076 0.0243 0.0140 0.0044 0.0013 ( 31.17%) 0.5583* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0250 0.0145 0.0072 3. (1.99909) BD ( 1) N 1 - H 4 ( 68.83%) 0.8297* N 1 s( 24.89%)p 3.01( 75.02%)d 0.00( 0.09%) 0.0001 0.4989 0.0059 0.0000 0.7062 0.0240 -0.4077 -0.0138 -0.2905 0.0051 -0.0076 -0.0243 0.0140 0.0044 0.0013 ( 31.17%) 0.5583* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0250 0.0145 0.0072 4. (1.99982) CR ( 1) N 1 s(100.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99722) LP ( 1) N 1 s( 25.29%)p 2.95( 74.61%)d 0.00( 0.10%) 0.0001 0.5028 -0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.8623 -0.0506 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 4.20( 0.08%)d99.99( 99.90%) 16. (0.00111) RY*( 1) H 2 s( 72.66%)p 0.38( 27.34%) 0.0038 0.8524 0.0000 0.0018 -0.5228 17. (0.00045) RY*( 2) H 2 s( 26.70%)p 2.75( 73.30%) -0.0017 0.5167 0.0000 0.1501 0.8429 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( 0.73%)p99.99( 99.27%) 20. (0.00111) RY*( 1) H 3 s( 72.66%)p 0.38( 27.34%) 0.0038 0.8524 -0.0015 -0.0009 -0.5228 21. (0.00045) RY*( 2) H 3 s( 26.70%)p 2.75( 73.30%) -0.0017 0.5167 -0.1300 -0.0751 0.8429 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( 0.73%)p99.99( 99.27%) 24. (0.00111) RY*( 1) H 4 s( 72.66%)p 0.38( 27.34%) 0.0038 0.8524 0.0015 -0.0009 -0.5228 25. (0.00045) RY*( 2) H 4 s( 26.70%)p 2.75( 73.30%) -0.0017 0.5167 0.1300 -0.0751 0.8429 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( 0.73%)p99.99( 99.27%) 28. (0.00000) BD*( 1) N 1 - H 2 ( 31.17%) 0.5583* N 1 s( 24.89%)p 3.01( 75.02%)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( 24.89%)p 3.01( 75.02%)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( 24.89%)p 3.01( 75.02%)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 2 112.9 90.0 108.7 90.0 4.3 -- -- -- 2. BD ( 1) N 1 - H 3 112.9 210.0 108.7 210.0 4.3 -- -- -- 3. BD ( 1) N 1 - H 4 112.9 330.0 108.7 330.0 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 2.16 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 2.16 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 2.16 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 -0.60441 2. BD ( 1) N 1 - H 3 1.99909 -0.60441 3. BD ( 1) N 1 - H 4 1.99909 -0.60441 4. CR ( 1) N 1 1.99982 -14.16745 5. LP ( 1) N 1 1.99722 -0.31719 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20810 7. RY*( 2) N 1 0.00000 3.73011 8. RY*( 3) N 1 0.00000 0.77338 9. RY*( 4) N 1 0.00000 0.77338 10. RY*( 5) N 1 0.00000 0.73744 11. RY*( 6) N 1 0.00000 2.41032 12. RY*( 7) N 1 0.00000 2.29036 13. RY*( 8) N 1 0.00000 2.29013 14. RY*( 9) N 1 0.00000 2.41055 15. RY*( 10) N 1 0.00000 2.08193 16. RY*( 1) H 2 0.00111 1.11505 17. RY*( 2) H 2 0.00045 1.84667 18. RY*( 3) H 2 0.00034 2.32030 19. RY*( 4) H 2 0.00000 2.94803 20. RY*( 1) H 3 0.00111 1.11505 21. RY*( 2) H 3 0.00045 1.84667 22. RY*( 3) H 3 0.00034 2.32030 23. RY*( 4) H 3 0.00000 2.94803 24. RY*( 1) H 4 0.00111 1.11505 25. RY*( 2) H 4 0.00045 1.84667 26. RY*( 3) H 4 0.00034 2.32030 27. RY*( 4) H 4 0.00000 2.94803 28. BD*( 1) N 1 - H 2 0.00000 0.48700 29. BD*( 1) N 1 - H 3 0.00000 0.48700 30. BD*( 1) N 1 - H 4 0.00000 0.48700 ------------------------------- Total Lewis 9.99429 ( 99.9429%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00571 ( 0.0571%) ------------------------------- 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 --- -66.3718 -66.3718 -63.5732 -0.0009 0.0004 0.0015 Low frequencies --- 1086.0292 1693.2884 1693.2884 Diagonal vibrational polarizability: 0.1283705 0.1283710 3.3374314 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 -- 1086.0292 1693.2884 1693.2884 Red. masses -- 1.1800 1.0645 1.0645 Frc consts -- 0.8200 1.7983 1.7983 IR Inten -- 146.1711 13.6221 13.6222 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 -- 3465.8634 3594.7667 3594.7667 Red. masses -- 1.0272 1.0884 1.0884 Frc consts -- 7.2699 8.2866 8.2866 IR Inten -- 1.0313 0.2479 0.2479 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 -0.48 -0.27 -0.18 -0.56 -0.34 -0.27 -0.34 -0.17 -0.15 4 1 0.48 -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 -- 6.13774 6.13774 9.48010 X -0.31623 0.94868 0.00000 Y 0.94868 0.31623 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.11167 14.11167 9.13639 Rotational constants (GHZ): 294.03983 294.03983 190.37163 Zero-point vibrational energy 90485.5 (Joules/Mol) 21.62657 (Kcal/Mol) Vibrational temperatures: 1562.55 2436.26 2436.26 4986.60 5172.06 (Kelvin) 5172.06 Zero-point correction= 0.034464 (Hartree/Particle) Thermal correction to Energy= 0.037327 Thermal correction to Enthalpy= 0.038272 Thermal correction to Gibbs Free Energy= 0.016426 Sum of electronic and zero-point Energies= -56.523304 Sum of electronic and thermal Energies= -56.520441 Sum of electronic and thermal Enthalpies= -56.519497 Sum of electronic and thermal Free Energies= -56.541342 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.423 6.329 45.977 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.460 Vibrational 21.646 0.367 0.076 Q Log10(Q) Ln(Q) Total Bot 0.278275D-07 -7.555527 -17.397243 Total V=0 0.198078D+09 8.296837 19.104173 Vib (Bot) 0.141315D-15 -15.849812 -36.495541 Vib (V=0) 0.100589D+01 0.002552 0.005875 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.713083D+02 1.853140 4.267013 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000401371 2 1 0.000000000 0.000270744 0.000133790 3 1 0.000234471 -0.000135372 0.000133790 4 1 -0.000234471 -0.000135372 0.000133790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401371 RMS 0.000190330 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000301481 RMS 0.000197873 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 0.45072 R2 -0.00257 0.45072 R3 -0.00257 -0.00257 0.45072 A1 0.00869 0.00869 -0.00725 0.05342 A2 0.02138 -0.00145 0.02396 -0.04157 0.14006 A3 -0.00145 0.02138 0.02396 -0.04157 -0.02117 D1 -0.01808 -0.01808 -0.01193 -0.02505 -0.00319 A3 D1 A3 0.14006 D1 -0.00319 0.03074 ITU= 0 Eigenvalues --- 0.04527 0.15053 0.15946 0.45088 0.45507 Eigenvalues --- 0.45525 Angle between quadratic step and forces= 48.19 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00047145 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000031 ClnCor: largest displacement from symmetrization is 1.29D-07 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92291 0.00030 0.00000 0.00077 0.00077 1.92368 R2 1.92291 0.00030 0.00000 0.00077 0.00077 1.92368 R3 1.92291 0.00030 0.00000 0.00077 0.00077 1.92368 A1 1.84624 0.00000 0.00000 -0.00065 -0.00065 1.84559 A2 1.84624 -0.00002 0.00000 -0.00065 -0.00065 1.84559 A3 1.84624 -0.00002 0.00000 -0.00065 -0.00065 1.84559 D1 -1.95366 0.00002 0.00000 0.00128 0.00128 -1.95238 Item Value Threshold Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000198 0.000300 YES Maximum Displacement 0.001000 0.001800 YES RMS Displacement 0.000471 0.001200 YES Predicted change in Energy=-3.780971D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0176 -DE/DX = 0.0003 ! ! R2 R(1,3) 1.0176 -DE/DX = 0.0003 ! ! R3 R(1,4) 1.0176 -DE/DX = 0.0003 ! ! A1 A(2,1,3) 105.7818 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7818 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7818 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.9366 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-129|Freq|RB3LYP|6-31G(d,p)|H3N1|MLW115|15-F eb-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||nh3 optimisation1||0,1|N,0.,0.,-0.0509149352|H,-0.0000000 008,0.9370317039,0.3458250354|H,0.8114932601,-0.4685158512,0.345825035 4|H,-0.8114932593,-0.4685158527,0.3458250354||Version=EM64W-G09RevD.01 |State=1-A1|HF=-56.5577684|RMSD=0.000e+000|RMSF=1.903e-004|ZeroPoint=0 .0344641|Thermal=0.0373274|Dipole=0.,0.,0.7257934|DipoleDeriv=-0.30954 63,0.,0.,0.,-0.3095476,-0.0000009,0.,-0.0000014,-0.5572501,0.1614137,0 .,0.,0.,0.0449516,-0.0936631,0.,-0.1858795,0.18575,0.0740667,0.0504299 ,-0.081115,0.0504298,0.1322981,0.0468318,-0.1609767,0.0929401,0.18575, 0.0740667,-0.0504299,0.081115,-0.0504298,0.1322981,0.0468318,0.1609767 ,0.0929401,0.18575|Polar=9.8166992,0.,9.8166943,0.,-0.0000052,6.059184 1|PG=C03V [C3(N1),3SGV(H1)]|NImag=0||0.63325553,0.,0.63325564,0.,0.000 00006,0.22764462,-0.06031992,0.,0.,0.05972983,0.,-0.36185060,-0.119277 96,0.,0.39775497,0.,-0.17889570,-0.07588156,0.,0.14194628,0.07568709,- 0.28646787,0.13056654,-0.10329775,0.00029505,-0.00279853,-0.00242117,0 .31324868,0.13056659,-0.13570255,0.05963896,0.03440368,-0.01795219,0.0 1847471,-0.14636918,0.14423611,-0.15492820,0.08944783,-0.07588155,0.01 478899,-0.01133415,0.00009724,0.12292909,-0.07097314,0.07568709,-0.286 46787,-0.13056654,0.10329775,0.00029505,0.00279853,0.00242117,-0.02707 580,-0.01860111,0.01721016,0.31324868,-0.13056659,-0.13570255,0.059638 96,-0.03440368,-0.01795219,0.01847471,0.01860111,0.00941867,-0.0071405 6,0.14636918,0.14423611,0.15492820,0.08944783,-0.07588155,-0.01478899, -0.01133415,0.00009724,-0.01721016,-0.00714056,0.00009724,-0.12292909, -0.07097314,0.07568709||0.,0.,0.00040137,0.,-0.00027074,-0.00013379,-0 .00023447,0.00013537,-0.00013379,0.00023447,0.00013537,-0.00013379|||@ DIATOMIC MOLECULES ARE PECULIAR BECAUSE THEY ONLY HAVE TWO ENDS, AND THESE ENDS ARE VERY CLOSE TOGETHER. KLAUS RUEDENBERG, REV.MOD.PHYS. PG 176, 32, (1960) Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 15 15:16:16 2016.