Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5392. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Mar-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\js5515\Desktop\1st yearlab\JSharp_nh3_optf_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq cam-b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultraf ine pop=(full,nbo) ---------------------------------------------------------------------- 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=-40,75=-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=-40,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ---------------- NH3 Optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. -0.13 H 0. -1.22565 0.30333 H -1.06145 0.61283 0.30333 H 1.06145 0.61283 0.30333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3 estimate D2E/DX2 ! ! R2 R(1,3) 1.3 estimate D2E/DX2 ! ! R3 R(1,4) 1.3 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.130000 2 1 0 0.000000 -1.225652 0.303333 3 1 0 -1.061446 0.612826 0.303333 4 1 0 1.061446 0.612826 0.303333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.300000 0.000000 3 H 1.300000 2.122891 0.000000 4 H 1.300000 2.122891 2.122891 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.130000 2 1 0 0.000000 1.225652 -0.303333 3 1 0 -1.061446 -0.612826 -0.303333 4 1 0 1.061446 -0.612826 -0.303333 --------------------------------------------------------------------- Rotational constants (GHZ): 184.5870003 184.5870003 111.2696327 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2960636629 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 4.89D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor=20419 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=1102130. 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(RCAM-B3LYP) = -56.4082516364 A.U. after 11 cycles NFock= 11 Conv=0.12D-08 -V/T= 2.0224 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.44353 -0.83141 -0.45073 -0.45073 -0.30722 Alpha virt. eigenvalues -- 0.04257 0.13151 0.13151 0.73872 0.80169 Alpha virt. eigenvalues -- 0.80246 0.80246 0.85350 0.85350 1.10395 Alpha virt. eigenvalues -- 1.57513 1.57513 1.78649 1.87896 1.87896 Alpha virt. eigenvalues -- 2.07525 2.24792 2.24792 2.43673 2.54126 Alpha virt. eigenvalues -- 2.54126 2.80184 3.20791 3.20791 3.76543 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.44353 -0.83141 -0.45073 -0.45073 -0.30722 1 1 N 1S 0.99300 -0.20544 0.00000 0.00000 -0.07296 2 2S 0.03363 0.44008 0.00000 0.00000 0.15690 3 2PX 0.00000 0.00000 0.44539 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.44539 0.00000 5 2PZ -0.00137 -0.07551 0.00000 0.00000 0.54803 6 3S 0.00277 0.48888 0.00000 0.00000 0.34480 7 3PX 0.00000 0.00000 0.25412 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.25412 0.00000 9 3PZ 0.00057 -0.04364 0.00000 0.00000 0.43441 10 4XX -0.00778 -0.00299 0.00000 -0.01178 -0.00096 11 4YY -0.00778 -0.00299 0.00000 0.01178 -0.00096 12 4ZZ -0.00769 -0.01387 0.00000 0.00000 -0.03071 13 4XY 0.00000 0.00000 -0.01361 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02410 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02410 0.00000 16 2 H 1S 0.00023 0.10035 0.00000 0.25720 -0.08469 17 2S -0.00012 0.03807 0.00000 0.26597 -0.13014 18 3PX 0.00000 0.00000 0.00745 0.00000 0.00000 19 3PY -0.00015 -0.01262 0.00000 -0.01419 0.00441 20 3PZ 0.00002 0.00400 0.00000 0.00618 0.01100 21 3 H 1S 0.00023 0.10035 -0.22274 -0.12860 -0.08469 22 2S -0.00012 0.03807 -0.23034 -0.13298 -0.13014 23 3PX 0.00013 0.01093 -0.00878 -0.00937 -0.00382 24 3PY 0.00007 0.00631 -0.00937 0.00204 -0.00220 25 3PZ 0.00002 0.00400 -0.00535 -0.00309 0.01100 26 4 H 1S 0.00023 0.10035 0.22274 -0.12860 -0.08469 27 2S -0.00012 0.03807 0.23034 -0.13298 -0.13014 28 3PX -0.00013 -0.01093 -0.00878 0.00937 0.00382 29 3PY 0.00007 0.00631 0.00937 0.00204 -0.00220 30 3PZ 0.00002 0.00400 0.00535 -0.00309 0.01100 6 7 8 9 10 (A1)--V (E)--V (E)--V (A1)--V (A1)--V Eigenvalues -- 0.04257 0.13151 0.13151 0.73872 0.80169 1 1 N 1S -0.11947 0.00000 0.00000 0.01257 0.02765 2 2S 0.20367 0.00000 0.00000 -0.25229 -0.46412 3 2PX 0.00000 0.00000 0.47153 0.00000 0.00000 4 2PY 0.00000 -0.47153 0.00000 0.00000 0.00000 5 2PZ -0.27474 0.00000 0.00000 0.67420 -0.70531 6 3S 1.06110 0.00000 0.00000 0.80413 0.81686 7 3PX 0.00000 0.00000 0.76063 0.00000 0.00000 8 3PY 0.00000 -0.76063 0.00000 0.00000 0.00000 9 3PZ -0.39562 0.00000 0.00000 -0.72763 0.77242 10 4XX -0.03344 -0.01074 0.00000 0.03725 -0.02999 11 4YY -0.03344 0.01074 0.00000 0.03725 -0.02999 12 4ZZ -0.01600 0.00000 0.00000 -0.08195 -0.14021 13 4XY 0.00000 0.00000 0.01240 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.00734 0.00000 0.00000 15 4YZ 0.00000 0.00734 0.00000 0.00000 0.00000 16 2 H 1S -0.12708 0.16274 0.00000 0.51717 0.42243 17 2S -0.65589 1.03467 0.00000 -0.63497 -0.37678 18 3PX 0.00000 0.00000 0.01031 0.00000 0.00000 19 3PY -0.00797 0.01114 0.00000 0.03863 0.01200 20 3PZ -0.00182 -0.00794 0.00000 -0.00961 0.03418 21 3 H 1S -0.12708 -0.08137 0.14093 0.51717 0.42243 22 2S -0.65589 -0.51733 0.89605 -0.63497 -0.37678 23 3PX 0.00690 0.00929 -0.00578 -0.03346 -0.01039 24 3PY 0.00399 -0.00494 -0.00929 -0.01932 -0.00600 25 3PZ -0.00182 0.00397 -0.00687 -0.00961 0.03418 26 4 H 1S -0.12708 -0.08137 -0.14093 0.51717 0.42243 27 2S -0.65589 -0.51733 -0.89605 -0.63497 -0.37678 28 3PX -0.00690 -0.00929 -0.00578 0.03346 0.01039 29 3PY 0.00399 -0.00494 0.00929 -0.01932 -0.00600 30 3PZ -0.00182 0.00397 0.00687 -0.00961 0.03418 11 12 13 14 15 (E)--V (E)--V (E)--V (E)--V (A1)--V Eigenvalues -- 0.80246 0.80246 0.85350 0.85350 1.10395 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.05271 2 2S 0.00000 0.00000 0.00000 0.00000 -1.45727 3 2PX -0.16898 0.00000 0.00000 -0.96960 0.00000 4 2PY 0.00000 0.16898 -0.96960 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.19320 6 3S 0.00000 0.00000 0.00000 0.00000 2.99007 7 3PX 0.17634 0.00000 0.00000 1.56253 0.00000 8 3PY 0.00000 -0.17634 1.56253 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.51966 10 4XX 0.00000 0.15189 0.05474 0.00000 -0.37410 11 4YY 0.00000 -0.15189 -0.05474 0.00000 -0.37410 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.13628 13 4XY -0.17539 0.00000 0.00000 0.06321 0.00000 14 4XZ -0.10300 0.00000 0.00000 0.02898 0.00000 15 4YZ 0.00000 0.10300 0.02898 0.00000 0.00000 16 2 H 1S 0.00000 -0.97193 -0.07229 0.00000 -0.26337 17 2S 0.00000 1.12719 -0.71084 0.00000 -0.46562 18 3PX -0.05602 0.00000 0.00000 0.06253 0.00000 19 3PY 0.00000 0.01458 0.09637 0.00000 0.00950 20 3PZ 0.00000 0.01313 -0.01494 0.00000 -0.06477 21 3 H 1S -0.84171 0.48596 0.03614 0.06260 -0.26337 22 2S 0.97618 -0.56360 0.35542 0.61560 -0.46562 23 3PX -0.02494 -0.01795 0.01466 0.08791 -0.00823 24 3PY 0.01795 0.04566 0.07099 0.01466 -0.00475 25 3PZ 0.01137 -0.00657 0.00747 0.01294 -0.06477 26 4 H 1S 0.84171 0.48596 0.03614 -0.06260 -0.26337 27 2S -0.97618 -0.56360 0.35542 -0.61560 -0.46562 28 3PX -0.02494 0.01795 -0.01466 0.08791 0.00823 29 3PY -0.01795 0.04566 0.07099 -0.01466 -0.00475 30 3PZ -0.01137 -0.00657 0.00747 -0.01294 -0.06477 16 17 18 19 20 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 1.57513 1.57513 1.78649 1.87896 1.87896 1 1 N 1S 0.00000 0.00000 -0.01155 0.00000 0.00000 2 2S 0.00000 0.00000 0.37478 0.00000 0.00000 3 2PX 0.00000 -0.04982 0.00000 0.00000 0.27611 4 2PY -0.04982 0.00000 0.00000 0.27611 0.00000 5 2PZ 0.00000 0.00000 -0.12454 0.00000 0.00000 6 3S 0.00000 0.00000 -0.45598 0.00000 0.00000 7 3PX 0.00000 0.15487 0.00000 0.00000 -0.28858 8 3PY 0.15487 0.00000 0.00000 -0.28858 0.00000 9 3PZ 0.00000 0.00000 0.29209 0.00000 0.00000 10 4XX -0.39782 0.00000 -0.36871 0.43998 0.00000 11 4YY 0.39782 0.00000 -0.36871 -0.43998 0.00000 12 4ZZ 0.00000 0.00000 0.80409 0.00000 0.00000 13 4XY 0.00000 -0.45936 0.00000 0.00000 0.50805 14 4XZ 0.00000 0.60033 0.00000 0.00000 0.42813 15 4YZ 0.60033 0.00000 0.00000 0.42813 0.00000 16 2 H 1S -0.07795 0.00000 0.22710 0.46719 0.00000 17 2S -0.00978 0.00000 -0.00895 -0.24012 0.00000 18 3PX 0.00000 -0.26185 0.00000 0.00000 0.13136 19 3PY 0.08814 0.00000 0.08390 0.41842 0.00000 20 3PZ 0.31307 0.00000 -0.24435 0.00163 0.00000 21 3 H 1S 0.03898 0.06751 0.22710 -0.23360 -0.40460 22 2S 0.00489 0.00847 -0.00895 0.12006 0.20795 23 3PX 0.15155 0.00064 -0.07266 0.12430 0.34665 24 3PY -0.17436 0.15155 -0.04195 0.20312 0.12430 25 3PZ -0.15653 -0.27112 -0.24435 -0.00081 -0.00141 26 4 H 1S 0.03898 -0.06751 0.22710 -0.23360 0.40460 27 2S 0.00489 -0.00847 -0.00895 0.12006 -0.20795 28 3PX -0.15155 0.00064 0.07266 -0.12430 0.34665 29 3PY -0.17436 -0.15155 -0.04195 0.20312 -0.12430 30 3PZ -0.15653 0.27112 -0.24435 -0.00081 0.00141 21 22 23 24 25 (A2)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 2.07525 2.24792 2.24792 2.43673 2.54126 1 1 N 1S 0.00000 0.00000 0.00000 -0.02060 0.00000 2 2S 0.00000 0.00000 0.00000 -0.12029 0.00000 3 2PX 0.00000 0.00000 -0.06750 0.00000 0.08380 4 2PY 0.00000 0.06750 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.09990 0.00000 6 3S 0.00000 0.00000 0.00000 0.42504 0.00000 7 3PX 0.00000 0.00000 0.38934 0.00000 -0.31194 8 3PY 0.00000 -0.38934 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.43407 0.00000 10 4XX 0.00000 -0.04299 0.00000 -0.23038 0.00000 11 4YY 0.00000 0.04299 0.00000 -0.23038 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.40467 0.00000 13 4XY 0.00000 0.00000 0.04965 0.00000 -0.49019 14 4XZ 0.00000 0.00000 0.33618 0.00000 0.44042 15 4YZ 0.00000 -0.33618 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00665 0.00000 -0.02768 0.00000 17 2S 0.00000 0.17891 0.00000 -0.12049 0.00000 18 3PX 0.57776 0.00000 -0.43204 0.00000 0.67368 19 3PY 0.00000 0.13472 0.00000 0.28495 0.00000 20 3PZ 0.00000 0.66472 0.00000 0.50382 0.00000 21 3 H 1S 0.00000 -0.00333 0.00576 -0.02768 -0.02464 22 2S 0.00000 -0.08946 0.15494 -0.12049 -0.10118 23 3PX -0.28888 -0.12874 -0.20905 -0.24677 0.06914 24 3PY 0.50035 0.35771 0.12874 -0.14247 -0.34904 25 3PZ 0.00000 -0.33236 0.57566 0.50382 0.26570 26 4 H 1S 0.00000 -0.00333 -0.00576 -0.02768 0.02464 27 2S 0.00000 -0.08946 -0.15494 -0.12049 0.10118 28 3PX -0.28888 0.12874 -0.20905 0.24677 0.06914 29 3PY -0.50035 0.35771 -0.12874 -0.14247 0.34904 30 3PZ 0.00000 -0.33236 -0.57566 0.50382 -0.26570 26 27 28 29 30 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.54126 2.80184 3.20791 3.20791 3.76543 1 1 N 1S 0.00000 -0.20236 0.00000 0.00000 -0.39732 2 2S 0.00000 -0.00623 0.00000 0.00000 1.37643 3 2PX 0.00000 0.00000 0.00000 0.11427 0.00000 4 2PY 0.08380 0.00000 0.11427 0.00000 0.00000 5 2PZ 0.00000 -0.06349 0.00000 0.00000 0.09522 6 3S 0.00000 2.03786 0.00000 0.00000 1.86111 7 3PX 0.00000 0.00000 0.00000 0.82871 0.00000 8 3PY -0.31194 0.00000 0.82871 0.00000 0.00000 9 3PZ 0.00000 -0.39985 0.00000 0.00000 -0.08001 10 4XX -0.42451 -0.12825 -0.66017 0.00000 -1.46495 11 4YY 0.42451 -0.12825 0.66017 0.00000 -1.46495 12 4ZZ 0.00000 -0.92810 0.00000 0.00000 -1.27307 13 4XY 0.00000 0.00000 0.00000 -0.76230 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.56590 0.00000 15 4YZ 0.44042 0.00000 -0.56590 0.00000 0.00000 16 2 H 1S 0.02845 -0.16267 -0.35816 0.00000 0.09363 17 2S 0.11683 -0.43524 -0.49868 0.00000 -0.19447 18 3PX 0.00000 0.00000 0.00000 -0.06383 0.00000 19 3PY -0.13238 0.58189 0.87161 0.00000 -0.26419 20 3PZ -0.30681 -0.20849 -0.32038 0.00000 0.11773 21 3 H 1S -0.01423 -0.16267 0.17908 0.31018 0.09363 22 2S -0.05841 -0.43524 0.24934 0.43187 -0.19447 23 3PX -0.34904 -0.50393 0.40506 0.63775 0.22879 24 3PY 0.47217 -0.29095 0.17003 0.40506 0.13209 25 3PZ 0.15340 -0.20849 0.16019 0.27746 0.11773 26 4 H 1S -0.01423 -0.16267 0.17908 -0.31018 0.09363 27 2S -0.05841 -0.43524 0.24934 -0.43187 -0.19447 28 3PX 0.34904 0.50393 -0.40506 0.63775 -0.22879 29 3PY 0.47217 -0.29095 0.17003 -0.40506 0.13209 30 3PZ 0.15340 -0.20849 0.16019 -0.27746 0.11773 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06717 2 2S -0.13692 0.43883 3 2PX 0.00000 0.00000 0.39675 4 2PY 0.00000 0.00000 0.00000 0.39675 5 2PZ -0.05166 0.10542 0.00000 0.00000 0.61207 6 3S -0.24568 0.53868 0.00000 0.00000 0.30408 7 3PX 0.00000 0.00000 0.22637 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22637 0.00000 9 3PZ -0.04432 0.09795 0.00000 0.00000 0.48272 10 4XX -0.01408 -0.00346 0.00000 -0.01050 -0.00058 11 4YY -0.01408 -0.00346 0.00000 0.01050 -0.00058 12 4ZZ -0.00508 -0.02236 0.00000 0.00000 -0.03154 13 4XY 0.00000 0.00000 -0.01212 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02147 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02147 0.00000 16 2 H 1S -0.02842 0.06176 0.00000 0.22911 -0.10798 17 2S 0.00311 -0.00734 0.00000 0.23692 -0.14839 18 3PX 0.00000 0.00000 0.00664 0.00000 0.00000 19 3PY 0.00425 -0.00973 0.00000 -0.01264 0.00674 20 3PZ -0.00321 0.00697 0.00000 0.00550 0.01145 21 3 H 1S -0.02842 0.06176 -0.19841 -0.11455 -0.10798 22 2S 0.00311 -0.00734 -0.20518 -0.11846 -0.14839 23 3PX -0.00368 0.00843 -0.00782 -0.00835 -0.00584 24 3PY -0.00213 0.00487 -0.00835 0.00182 -0.00337 25 3PZ -0.00321 0.00697 -0.00477 -0.00275 0.01145 26 4 H 1S -0.02842 0.06176 0.19841 -0.11455 -0.10798 27 2S 0.00311 -0.00734 0.20518 -0.11846 -0.14839 28 3PX 0.00368 -0.00843 -0.00782 0.00835 0.00584 29 3PY -0.00213 0.00487 0.00835 0.00182 -0.00337 30 3PZ -0.00321 0.00697 0.00477 -0.00275 0.01145 6 7 8 9 10 6 3S 0.71580 7 3PX 0.00000 0.12915 8 3PY 0.00000 0.00000 0.12915 9 3PZ 0.25690 0.00000 0.00000 0.38123 10 4XX -0.00363 0.00000 -0.00599 -0.00058 0.00042 11 4YY -0.00363 0.00000 0.00599 -0.00058 -0.00014 12 4ZZ -0.03478 0.00000 0.00000 -0.02548 0.00026 13 4XY 0.00000 -0.00692 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01225 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01225 0.00000 0.00057 16 2 H 1S 0.03972 0.00000 0.13072 -0.08234 -0.00650 17 2S -0.05252 0.00000 0.13518 -0.11639 -0.00624 18 3PX 0.00000 0.00379 0.00000 0.00000 0.00000 19 3PY -0.00930 0.00000 -0.00721 0.00493 0.00040 20 3PZ 0.01149 0.00000 0.00314 0.00921 -0.00019 21 3 H 1S 0.03972 -0.11320 -0.06536 -0.08234 0.00259 22 2S -0.05252 -0.11707 -0.06759 -0.11639 0.00316 23 3PX 0.00805 -0.00446 -0.00476 -0.00427 0.00016 24 3PY 0.00465 -0.00476 0.00104 -0.00247 -0.00008 25 3PZ 0.01149 -0.00272 -0.00157 0.00921 0.00003 26 4 H 1S 0.03972 0.11320 -0.06536 -0.08234 0.00259 27 2S -0.05252 0.11707 -0.06759 -0.11639 0.00316 28 3PX -0.00805 -0.00446 0.00476 0.00427 -0.00016 29 3PY 0.00465 0.00476 0.00104 -0.00247 -0.00008 30 3PZ 0.01149 0.00272 -0.00157 0.00921 0.00003 11 12 13 14 15 11 4YY 0.00042 12 4ZZ 0.00026 0.00239 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00066 0.00116 15 4YZ -0.00057 0.00000 0.00000 0.00000 0.00116 16 2 H 1S 0.00562 0.00241 0.00000 0.00000 -0.01240 17 2S 0.00629 0.00694 0.00000 0.00000 -0.01282 18 3PX 0.00000 0.00000 -0.00020 -0.00036 0.00000 19 3PY -0.00027 0.00008 0.00000 0.00000 0.00068 20 3PZ 0.00010 -0.00079 0.00000 0.00000 -0.00030 21 3 H 1S -0.00347 0.00241 0.00606 0.01074 0.00620 22 2S -0.00311 0.00694 0.00627 0.01110 0.00641 23 3PX -0.00028 -0.00007 0.00024 0.00042 0.00045 24 3PY 0.00001 -0.00004 0.00026 0.00045 -0.00010 25 3PZ -0.00012 -0.00079 0.00015 0.00026 0.00015 26 4 H 1S -0.00347 0.00241 -0.00606 -0.01074 0.00620 27 2S -0.00311 0.00694 -0.00627 -0.01110 0.00641 28 3PX 0.00028 0.00007 0.00024 0.00042 -0.00045 29 3PY 0.00001 -0.00004 -0.00026 -0.00045 -0.00010 30 3PZ -0.00012 -0.00079 -0.00015 -0.00026 0.00015 16 17 18 19 20 16 2 H 1S 0.16678 17 2S 0.16649 0.17825 18 3PX 0.00000 0.00000 0.00011 19 3PY -0.01058 -0.00966 0.00000 0.00076 20 3PZ 0.00212 0.00073 0.00000 -0.00018 0.00035 21 3 H 1S -0.03167 -0.03872 -0.00332 0.00037 -0.00265 22 2S -0.03872 -0.03397 -0.00343 0.00167 -0.00420 23 3PX -0.00198 -0.00316 -0.00013 -0.00004 -0.00011 24 3PY 0.00269 0.00214 -0.00014 -0.00024 0.00003 25 3PZ -0.00265 -0.00420 -0.00008 0.00008 0.00024 26 4 H 1S -0.03167 -0.03872 0.00332 0.00037 -0.00265 27 2S -0.03872 -0.03397 0.00343 0.00167 -0.00420 28 3PX 0.00198 0.00316 -0.00013 0.00004 0.00011 29 3PY 0.00269 0.00214 0.00014 -0.00024 0.00003 30 3PZ -0.00265 -0.00420 0.00008 0.00008 0.00024 21 22 23 24 25 21 3 H 1S 0.16678 22 2S 0.16649 0.17825 23 3PX 0.00916 0.00836 0.00060 24 3PY 0.00529 0.00483 0.00028 0.00027 25 3PZ 0.00212 0.00073 0.00016 0.00009 0.00035 26 4 H 1S -0.03167 -0.03872 0.00134 -0.00306 -0.00265 27 2S -0.03872 -0.03397 0.00027 -0.00380 -0.00420 28 3PX -0.00134 -0.00027 -0.00029 0.00005 0.00003 29 3PY -0.00306 -0.00380 -0.00005 -0.00008 -0.00011 30 3PZ -0.00265 -0.00420 -0.00003 -0.00011 0.00024 26 27 28 29 30 26 4 H 1S 0.16678 27 2S 0.16649 0.17825 28 3PX -0.00916 -0.00836 0.00060 29 3PY 0.00529 0.00483 -0.00028 0.00027 30 3PZ 0.00212 0.00073 -0.00016 0.00009 0.00035 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06717 2 2S -0.03043 0.43883 3 2PX 0.00000 0.00000 0.39675 4 2PY 0.00000 0.00000 0.00000 0.39675 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.61207 6 3S -0.04222 0.41775 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11755 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11755 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.25068 10 4XX -0.00071 -0.00220 0.00000 0.00000 0.00000 11 4YY -0.00071 -0.00220 0.00000 0.00000 0.00000 12 4ZZ -0.00026 -0.01422 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 -0.00025 0.00694 0.00000 0.03591 0.00598 17 2S 0.00017 -0.00228 0.00000 0.04052 0.00897 18 3PX 0.00000 0.00000 0.00032 0.00000 0.00000 19 3PY -0.00003 0.00136 0.00000 0.00247 0.00058 20 3PZ -0.00001 0.00035 0.00000 0.00047 0.00021 21 3 H 1S -0.00025 0.00694 0.02693 0.00898 0.00598 22 2S 0.00017 -0.00228 0.03039 0.01013 0.00897 23 3PX -0.00002 0.00102 0.00105 0.00088 0.00044 24 3PY -0.00001 0.00034 0.00088 -0.00002 0.00015 25 3PZ -0.00001 0.00035 0.00036 0.00012 0.00021 26 4 H 1S -0.00025 0.00694 0.02693 0.00898 0.00598 27 2S 0.00017 -0.00228 0.03039 0.01013 0.00897 28 3PX -0.00002 0.00102 0.00105 0.00088 0.00044 29 3PY -0.00001 0.00034 0.00088 -0.00002 0.00015 30 3PZ -0.00001 0.00035 0.00036 0.00012 0.00021 6 7 8 9 10 6 3S 0.71580 7 3PX 0.00000 0.12915 8 3PY 0.00000 0.00000 0.12915 9 3PZ 0.00000 0.00000 0.00000 0.38123 10 4XX -0.00243 0.00000 0.00000 0.00000 0.00042 11 4YY -0.00243 0.00000 0.00000 0.00000 -0.00005 12 4ZZ -0.02331 0.00000 0.00000 0.00000 0.00009 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.01101 0.00000 0.05939 0.01323 -0.00040 17 2S -0.02980 0.00000 0.07067 0.02151 -0.00172 18 3PX 0.00000 0.00060 0.00000 0.00000 0.00000 19 3PY 0.00158 0.00000 0.00104 0.00053 -0.00002 20 3PZ 0.00069 0.00000 0.00034 0.00112 0.00000 21 3 H 1S 0.01101 0.04454 0.01485 0.01323 0.00057 22 2S -0.02980 0.05300 0.01767 0.02151 0.00106 23 3PX 0.00118 0.00031 0.00063 0.00040 0.00003 24 3PY 0.00039 0.00063 0.00009 0.00013 -0.00002 25 3PZ 0.00069 0.00025 0.00008 0.00112 0.00000 26 4 H 1S 0.01101 0.04454 0.01485 0.01323 0.00057 27 2S -0.02980 0.05300 0.01767 0.02151 0.00106 28 3PX 0.00118 0.00031 0.00063 0.00040 0.00003 29 3PY 0.00039 0.00063 0.00009 0.00013 -0.00002 30 3PZ 0.00069 0.00025 0.00008 0.00112 0.00000 11 12 13 14 15 11 4YY 0.00042 12 4ZZ 0.00009 0.00239 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00000 0.00116 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00116 16 2 H 1S 0.00153 0.00021 0.00000 0.00000 0.00160 17 2S 0.00224 0.00199 0.00000 0.00000 0.00063 18 3PX 0.00000 0.00000 -0.00003 0.00002 0.00000 19 3PY 0.00008 -0.00001 0.00000 0.00000 0.00014 20 3PZ 0.00002 0.00001 0.00000 0.00000 -0.00002 21 3 H 1S -0.00040 0.00021 0.00096 0.00120 0.00040 22 2S -0.00092 0.00199 0.00038 0.00047 0.00016 23 3PX -0.00004 -0.00001 0.00005 0.00006 0.00005 24 3PY 0.00000 0.00000 0.00001 0.00005 0.00000 25 3PZ -0.00001 0.00001 0.00002 -0.00001 0.00000 26 4 H 1S -0.00040 0.00021 0.00096 0.00120 0.00040 27 2S -0.00092 0.00199 0.00038 0.00047 0.00016 28 3PX -0.00004 -0.00001 0.00005 0.00006 0.00005 29 3PY 0.00000 0.00000 0.00001 0.00005 0.00000 30 3PZ -0.00001 0.00001 0.00002 -0.00001 0.00000 16 17 18 19 20 16 2 H 1S 0.16678 17 2S 0.10960 0.17825 18 3PX 0.00000 0.00000 0.00011 19 3PY 0.00000 0.00000 0.00000 0.00076 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00035 21 3 H 1S -0.00012 -0.00309 0.00001 0.00000 0.00000 22 2S -0.00309 -0.00928 0.00010 -0.00009 0.00000 23 3PX 0.00000 -0.00010 0.00000 0.00000 0.00000 24 3PY 0.00001 0.00011 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00012 -0.00309 0.00001 0.00000 0.00000 27 2S -0.00309 -0.00928 0.00010 -0.00009 0.00000 28 3PX 0.00000 -0.00010 0.00000 0.00000 0.00000 29 3PY 0.00001 0.00011 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 0.16678 22 2S 0.10960 0.17825 23 3PX 0.00000 0.00000 0.00060 24 3PY 0.00000 0.00000 0.00000 0.00027 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00035 26 4 H 1S -0.00012 -0.00309 0.00000 0.00000 0.00000 27 2S -0.00309 -0.00928 0.00002 0.00000 0.00000 28 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.16678 27 2S 0.10960 0.17825 28 3PX 0.00000 0.00000 0.00060 29 3PY 0.00000 0.00000 0.00000 0.00027 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00035 Gross orbital populations: 1 1 1 N 1S 1.99249 2 2S 0.82664 3 2PX 0.63383 4 2PY 0.63383 5 2PZ 0.90997 6 3S 1.01356 7 3PX 0.44477 8 3PY 0.44477 9 3PZ 0.74106 10 4XX -0.00374 11 4YY -0.00374 12 4ZZ -0.02862 13 4XY 0.00315 14 4XZ 0.00471 15 4YZ 0.00471 16 2 H 1S 0.40511 17 2S 0.37604 18 3PX 0.00125 19 3PY 0.00830 20 3PZ 0.00352 21 3 H 1S 0.40511 22 2S 0.37604 23 3PX 0.00653 24 3PY 0.00301 25 3PZ 0.00352 26 4 H 1S 0.40511 27 2S 0.37604 28 3PX 0.00653 29 3PY 0.00301 30 3PZ 0.00352 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.837877 0.259832 0.259832 0.259832 2 H 0.259832 0.565457 -0.015540 -0.015540 3 H 0.259832 -0.015540 0.565457 -0.015540 4 H 0.259832 -0.015540 -0.015540 0.565457 Mulliken charges: 1 1 N -0.617373 2 H 0.205791 3 H 0.205791 4 H 0.205791 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 33.5438 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.5674 Tot= 1.5674 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0240 YY= -6.0240 ZZ= -9.5290 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1683 YY= 1.1683 ZZ= -2.3366 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.8180 ZZZ= -0.7560 XYY= 0.0000 XXY= -1.8180 XXZ= -0.9193 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.9193 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -14.2390 YYYY= -14.2390 ZZZZ= -11.3855 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.6859 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.7463 XXZZ= -4.6004 YYZZ= -4.6004 XXYZ= 0.6859 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.296063662912D+00 E-N=-1.498368531502D+02 KE= 5.517215797738D+01 Symmetry A' KE= 5.296545722466D+01 Symmetry A" KE= 2.206700752722D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.443527 21.974659 2 (A1)--O -0.831413 1.822076 3 (E)--O -0.450732 1.103350 4 (E)--O -0.450732 1.103350 5 (A1)--O -0.307224 1.582644 6 (A1)--V 0.042574 1.206952 7 (E)--V 0.131508 1.261450 8 (E)--V 0.131508 1.261450 9 (A1)--V 0.738715 2.364561 10 (A1)--V 0.801687 2.345692 11 (E)--V 0.802460 1.861807 12 (E)--V 0.802460 1.861807 13 (E)--V 0.853503 2.666741 14 (E)--V 0.853503 2.666741 15 (A1)--V 1.103954 2.034179 16 (E)--V 1.575133 2.438991 17 (E)--V 1.575133 2.438991 18 (A1)--V 1.786493 2.769742 19 (E)--V 1.878964 2.936491 20 (E)--V 1.878964 2.936491 21 (A2)--V 2.075255 2.762356 22 (E)--V 2.247921 2.964446 23 (E)--V 2.247921 2.964446 24 (A1)--V 2.436726 3.183616 25 (E)--V 2.541264 3.372527 26 (E)--V 2.541264 3.372527 27 (A1)--V 2.801836 4.295434 28 (E)--V 3.207906 4.246540 29 (E)--V 3.207906 4.246540 30 (A1)--V 3.765426 8.804809 Total kinetic energy from orbitals= 5.517215797738D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: NH3 Optimisation Storage needed: 2904 in NPA, 3721 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99989 -14.35538 2 N 1 S Val( 2S) 1.71177 -0.72339 3 N 1 S Ryd( 3S) 0.00095 1.14670 4 N 1 S Ryd( 4S) 0.00000 3.63046 5 N 1 px Val( 2p) 1.32053 -0.22284 6 N 1 px Ryd( 3p) 0.00012 0.88675 7 N 1 py Val( 2p) 1.32053 -0.22284 8 N 1 py Ryd( 3p) 0.00012 0.88675 9 N 1 pz Val( 2p) 1.73560 -0.26054 10 N 1 pz Ryd( 3p) 0.00044 0.78989 11 N 1 dxy Ryd( 3d) 0.00044 2.19940 12 N 1 dxz Ryd( 3d) 0.00131 2.05030 13 N 1 dyz Ryd( 3d) 0.00131 2.05030 14 N 1 dx2y2 Ryd( 3d) 0.00044 2.19940 15 N 1 dz2 Ryd( 3d) 0.00110 1.99496 16 H 2 S Val( 1S) 0.63323 -0.04118 17 H 2 S Ryd( 2S) 0.00074 0.76838 18 H 2 px Ryd( 2p) 0.00009 2.21846 19 H 2 py Ryd( 2p) 0.00069 2.63669 20 H 2 pz Ryd( 2p) 0.00039 2.24980 21 H 3 S Val( 1S) 0.63323 -0.04118 22 H 3 S Ryd( 2S) 0.00074 0.76838 23 H 3 px Ryd( 2p) 0.00054 2.53213 24 H 3 py Ryd( 2p) 0.00024 2.32302 25 H 3 pz Ryd( 2p) 0.00039 2.24980 26 H 4 S Val( 1S) 0.63323 -0.04118 27 H 4 S Ryd( 2S) 0.00074 0.76838 28 H 4 px Ryd( 2p) 0.00054 2.53213 29 H 4 py Ryd( 2p) 0.00024 2.32302 30 H 4 pz Ryd( 2p) 0.00039 2.24980 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.09456 1.99989 6.08844 0.00623 8.09456 H 2 0.36485 0.00000 0.63323 0.00192 0.63515 H 3 0.36485 0.00000 0.63323 0.00192 0.63515 H 4 0.36485 0.00000 0.63323 0.00192 0.63515 ======================================================================= * Total * 0.00000 1.99989 7.98814 0.01197 10.00000 Natural Population -------------------------------------------------------- Core 1.99989 ( 99.9945% of 2) Valence 7.98814 ( 99.8517% of 8) Natural Minimal Basis 9.98803 ( 99.8803% of 10) Natural Rydberg Basis 0.01197 ( 0.1197% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.71)2p( 4.38) H 2 1S( 0.63) H 3 1S( 0.63) H 4 1S( 0.63) 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 9.98961 0.01039 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99989 ( 99.994% of 2) Valence Lewis 7.98972 ( 99.871% of 8) ================== ============================ Total Lewis 9.98961 ( 99.896% of 10) ----------------------------------------------------- Valence non-Lewis 0.00669 ( 0.067% of 10) Rydberg non-Lewis 0.00370 ( 0.037% of 10) ================== ============================ Total non-Lewis 0.01039 ( 0.104% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99757) BD ( 1) N 1 - H 2 ( 68.34%) 0.8267* N 1 s( 17.45%)p 4.73( 82.47%)d 0.01( 0.09%) 0.0000 0.4175 -0.0110 0.0000 0.0000 0.0000 0.8159 0.0077 -0.3985 0.0089 0.0000 0.0000 -0.0257 -0.0149 -0.0001 ( 31.66%) 0.5627* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 0.0006 0.0000 -0.0317 0.0052 2. (1.99757) BD ( 1) N 1 - H 3 ( 68.34%) 0.8267* N 1 s( 17.45%)p 4.73( 82.47%)d 0.01( 0.09%) 0.0000 0.4175 -0.0110 0.0000 -0.7066 -0.0067 -0.4080 -0.0039 -0.3985 0.0089 0.0129 0.0223 0.0129 0.0074 -0.0001 ( 31.66%) 0.5627* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 0.0006 0.0274 0.0158 0.0052 3. (1.99757) BD ( 1) N 1 - H 4 ( 68.34%) 0.8267* N 1 s( 17.45%)p 4.73( 82.47%)d 0.01( 0.09%) 0.0000 0.4175 -0.0110 0.0000 0.7066 0.0067 -0.4080 -0.0039 -0.3985 0.0089 -0.0129 -0.0223 0.0129 0.0074 -0.0001 ( 31.66%) 0.5627* H 4 s( 99.90%)p 0.00( 0.10%) 0.9995 0.0006 -0.0274 0.0158 0.0052 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. (1.99702) LP ( 1) N 1 s( 47.69%)p 1.10( 52.26%)d 0.00( 0.06%) 0.0001 0.6904 0.0145 0.0000 0.0000 0.0000 0.0000 0.0000 0.7229 -0.0066 0.0000 0.0000 0.0000 0.0000 -0.0235 6. (0.00000) RY*( 1) N 1 s( 99.94%)p 0.00( 0.06%)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( 0.10%)d99.99( 99.90%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 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( 0.03%)p 1.08( 0.03%)d99.99( 99.94%) 16. (0.00102) RY*( 1) H 2 s( 69.72%)p 0.43( 30.28%) -0.0065 0.8350 0.0000 -0.1000 0.5411 17. (0.00012) RY*( 2) H 2 s( 27.98%)p 2.57( 72.02%) 0.0168 0.5287 0.0000 0.4185 -0.7383 18. (0.00009) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*( 4) H 2 s( 2.40%)p40.63( 97.60%) 20. (0.00102) RY*( 1) H 3 s( 69.72%)p 0.43( 30.28%) -0.0065 0.8350 0.0866 0.0500 0.5411 21. (0.00012) RY*( 2) H 3 s( 27.98%)p 2.57( 72.02%) 0.0168 0.5287 -0.3624 -0.2093 -0.7383 22. (0.00009) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*( 4) H 3 s( 2.40%)p40.63( 97.60%) 24. (0.00102) RY*( 1) H 4 s( 69.72%)p 0.43( 30.28%) -0.0065 0.8350 -0.0866 0.0500 0.5411 25. (0.00012) RY*( 2) H 4 s( 27.98%)p 2.57( 72.02%) 0.0168 0.5287 0.3624 -0.2093 -0.7383 26. (0.00009) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 4) H 4 s( 2.40%)p40.63( 97.60%) 28. (0.00223) BD*( 1) N 1 - H 2 ( 31.66%) 0.5627* N 1 s( 17.45%)p 4.73( 82.47%)d 0.01( 0.09%) 0.0000 -0.4175 0.0110 0.0000 0.0000 0.0000 -0.8159 -0.0077 0.3985 -0.0089 0.0000 0.0000 0.0257 0.0149 0.0001 ( 68.34%) -0.8267* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 -0.0006 0.0000 0.0317 -0.0052 29. (0.00223) BD*( 1) N 1 - H 3 ( 31.66%) 0.5627* N 1 s( 17.45%)p 4.73( 82.47%)d 0.01( 0.09%) 0.0000 -0.4175 0.0110 0.0000 0.7066 0.0067 0.4080 0.0039 0.3985 -0.0089 -0.0129 -0.0223 -0.0129 -0.0074 0.0001 ( 68.34%) -0.8267* H 3 s( 99.90%)p 0.00( 0.10%) -0.9995 -0.0006 -0.0274 -0.0158 -0.0052 30. (0.00223) BD*( 1) N 1 - H 4 ( 31.66%) 0.5627* N 1 s( 17.45%)p 4.73( 82.47%)d 0.01( 0.09%) 0.0000 -0.4175 0.0110 0.0000 -0.7066 -0.0067 0.4080 0.0039 0.3985 -0.0089 0.0129 0.0223 -0.0129 -0.0074 0.0001 ( 68.34%) -0.8267* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 -0.0006 0.0274 -0.0158 -0.0052 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 109.5 90.0 115.3 90.0 5.8 -- -- -- 2. BD ( 1) N 1 - H 3 109.5 210.0 115.3 210.0 5.8 -- -- -- 3. BD ( 1) N 1 - H 4 109.5 330.0 115.3 330.0 5.8 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - H 2 / 29. BD*( 1) N 1 - H 3 0.61 0.74 0.019 1. BD ( 1) N 1 - H 2 / 30. BD*( 1) N 1 - H 4 0.61 0.74 0.019 2. BD ( 1) N 1 - H 3 / 28. BD*( 1) N 1 - H 2 0.61 0.74 0.019 2. BD ( 1) N 1 - H 3 / 30. BD*( 1) N 1 - H 4 0.61 0.74 0.019 3. BD ( 1) N 1 - H 4 / 28. BD*( 1) N 1 - H 2 0.61 0.74 0.019 3. BD ( 1) N 1 - H 4 / 29. BD*( 1) N 1 - H 3 0.61 0.74 0.019 5. LP ( 1) N 1 / 16. RY*( 1) H 2 0.91 1.73 0.035 5. LP ( 1) N 1 / 20. RY*( 1) H 3 0.91 1.73 0.035 5. LP ( 1) N 1 / 24. RY*( 1) H 4 0.91 1.73 0.035 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99757 -0.54683 29(g),30(g) 2. BD ( 1) N 1 - H 3 1.99757 -0.54683 28(g),30(g) 3. BD ( 1) N 1 - H 4 1.99757 -0.54683 28(g),29(g) 4. CR ( 1) N 1 1.99989 -14.35519 5. LP ( 1) N 1 1.99702 -0.48146 16(v),20(v),24(v) 6. RY*( 1) N 1 0.00000 1.14543 7. RY*( 2) N 1 0.00000 3.63046 8. RY*( 3) N 1 0.00000 0.88627 9. RY*( 4) N 1 0.00000 0.88627 10. RY*( 5) N 1 0.00001 0.79016 11. RY*( 6) N 1 0.00000 2.19757 12. RY*( 7) N 1 0.00000 2.04971 13. RY*( 8) N 1 0.00000 2.04946 14. RY*( 9) N 1 0.00000 2.19781 15. RY*( 10) N 1 0.00000 1.99580 16. RY*( 1) H 2 0.00102 1.24417 17. RY*( 2) H 2 0.00012 1.98996 18. RY*( 3) H 2 0.00009 2.21846 19. RY*( 4) H 2 0.00000 2.41630 20. RY*( 1) H 3 0.00102 1.24417 21. RY*( 2) H 3 0.00012 1.98996 22. RY*( 3) H 3 0.00009 2.21846 23. RY*( 4) H 3 0.00000 2.41630 24. RY*( 1) H 4 0.00102 1.24417 25. RY*( 2) H 4 0.00012 1.98996 26. RY*( 3) H 4 0.00009 2.21846 27. RY*( 4) H 4 0.00000 2.41630 28. BD*( 1) N 1 - H 2 0.00223 0.19595 29. BD*( 1) N 1 - H 3 0.00223 0.19595 30. BD*( 1) N 1 - H 4 0.00223 0.19595 ------------------------------- Total Lewis 9.98961 ( 99.8961%) Valence non-Lewis 0.00669 ( 0.0669%) Rydberg non-Lewis 0.00370 ( 0.0370%) ------------------------------- 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 0.062342745 2 1 0.000000000 0.105320848 -0.020780915 3 1 0.091210530 -0.052660424 -0.020780915 4 1 -0.091210530 -0.052660424 -0.020780915 ------------------------------------------------------------------- Cartesian Forces: Max 0.105320848 RMS 0.056612425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.106224421 RMS 0.071241054 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18600 R2 0.00000 0.18600 R3 0.00000 0.00000 0.18600 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.05082 0.16000 0.16000 0.18600 0.18600 Eigenvalues --- 0.18600 RFO step: Lambda=-1.19524971D-01 EMin= 5.08230639D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.486 Iteration 1 RMS(Cart)= 0.12474435 RMS(Int)= 0.00319801 Iteration 2 RMS(Cart)= 0.00219523 RMS(Int)= 0.00153202 Iteration 3 RMS(Cart)= 0.00001441 RMS(Int)= 0.00153196 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00153196 ClnCor: largest displacement from symmetrization is 1.24D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45664 -0.10622 0.00000 -0.16881 -0.16542 2.29122 R2 2.45664 -0.10622 0.00000 -0.16881 -0.16542 2.29122 R3 2.45664 -0.10622 0.00000 -0.16881 -0.16542 2.29122 A1 1.91063 -0.00293 0.00000 -0.02250 -0.03769 1.87294 A2 1.91063 -0.02052 0.00000 -0.04435 -0.03769 1.87294 A3 1.91063 -0.02052 0.00000 -0.04435 -0.03769 1.87294 D1 -2.09440 0.02873 0.00000 0.08188 0.08616 -2.00824 Item Value Threshold Converged? Maximum Force 0.106224 0.000450 NO RMS Force 0.071241 0.000300 NO Maximum Displacement 0.185134 0.001800 NO RMS Displacement 0.121429 0.001200 NO Predicted change in Energy=-4.886443D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.139405 2 1 0 0.000000 -1.127683 0.306008 3 1 0 -0.976602 0.563842 0.306008 4 1 0 0.976602 0.563842 0.306008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.212461 0.000000 3 H 1.212461 1.953205 0.000000 4 H 1.212461 1.953205 1.953205 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 0.133624 2 1 0 0.000000 1.127683 -0.311789 3 1 0 -0.976602 -0.563842 -0.311789 4 1 0 0.976602 -0.563842 -0.311789 --------------------------------------------------------------------- Rotational constants (GHZ): 209.2016114 209.2016114 131.4427205 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 9.9782067929 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= 4.20D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\1st yearlab\JSharp_nh3_optf_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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 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=1102130. 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(RCAM-B3LYP) = -56.4617159626 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0200 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 0.071782640 2 1 0.000000000 0.090817153 -0.023927547 3 1 0.078649962 -0.045408577 -0.023927547 4 1 -0.078649962 -0.045408577 -0.023927547 ------------------------------------------------------------------- Cartesian Forces: Max 0.090817153 RMS 0.051327052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093257102 RMS 0.061951983 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.35D-02 DEPred=-4.89D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.06D-01 DXNew= 5.0454D-01 9.1871D-01 Trust test= 1.09D+00 RLast= 3.06D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14831 R2 -0.03769 0.14831 R3 -0.03769 -0.03769 0.14831 A1 -0.01160 -0.01160 -0.01160 0.15772 A2 -0.00226 -0.00226 -0.00226 -0.00227 0.16178 A3 -0.00226 -0.00226 -0.00226 -0.00227 0.00178 D1 -0.01752 -0.01752 -0.01752 0.00006 -0.00769 A3 D1 A3 0.16178 D1 -0.00769 0.01714 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.588 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.16397129 RMS(Int)= 0.09073359 Iteration 2 RMS(Cart)= 0.08028910 RMS(Int)= 0.00723600 Iteration 3 RMS(Cart)= 0.00059218 RMS(Int)= 0.00720635 Iteration 4 RMS(Cart)= 0.00001031 RMS(Int)= 0.00720634 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00720634 ClnCor: largest displacement from symmetrization is 5.46D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29122 -0.09326 -0.33085 0.00000 -0.33224 1.95898 R2 2.29122 -0.09326 -0.33085 0.00000 -0.33224 1.95898 R3 2.29122 -0.09326 -0.33085 0.00000 -0.33224 1.95898 A1 1.87294 -0.00292 -0.07539 0.00000 -0.08308 1.78986 A2 1.87294 -0.01490 -0.07539 0.00000 -0.08308 1.78986 A3 1.87294 -0.01490 -0.07539 0.00000 -0.08308 1.78986 D1 -2.00824 0.01797 0.17232 0.00000 0.15609 -1.85215 Item Value Threshold Converged? Maximum Force 0.093257 0.000450 NO RMS Force 0.061952 0.000300 NO Maximum Displacement 0.366247 0.001800 NO RMS Displacement 0.239782 0.001200 NO Predicted change in Energy=-8.295765D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.142675 2 1 0 0.000000 -0.933873 0.307348 3 1 0 -0.808758 0.466937 0.307348 4 1 0 0.808758 0.466937 0.307348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.036649 0.000000 3 H 1.036649 1.617516 0.000000 4 H 1.036649 1.617516 1.617516 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 0.135007 2 1 0 0.000000 0.933873 -0.315016 3 1 0 -0.808758 -0.466937 -0.315016 4 1 0 0.808758 -0.466937 -0.315016 --------------------------------------------------------------------- Rotational constants (GHZ): 277.3756888 277.3756888 191.6614429 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 11.7013141972 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\1st yearlab\JSharp_nh3_optf_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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 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=1102130. 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(RCAM-B3LYP) = -56.5249759594 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0101 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 0.026694118 2 1 0.000000000 0.010170936 -0.008898039 3 1 0.008808289 -0.005085468 -0.008898039 4 1 -0.008808289 -0.005085468 -0.008898039 ------------------------------------------------------------------- Cartesian Forces: Max 0.026694118 RMS 0.010248761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013025331 RMS 0.009034242 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 0.20111 R2 0.01511 0.20111 R3 0.01511 0.01511 0.20111 A1 -0.00859 -0.00859 -0.00859 0.15789 A2 0.00554 0.00554 0.00554 -0.00176 0.16125 A3 0.00554 0.00554 0.00554 -0.00176 0.00125 D1 -0.02029 -0.02029 -0.02029 -0.00024 -0.00414 A3 D1 A3 0.16125 D1 -0.00414 0.00802 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07200 0.15907 0.16000 0.18600 0.18600 Eigenvalues --- 0.23853 RFO step: Lambda=-1.98866608D-03 EMin= 7.20049296D-02 Quartic linear search produced a step of 0.07794. Iteration 1 RMS(Cart)= 0.03214546 RMS(Int)= 0.00279845 Iteration 2 RMS(Cart)= 0.00191370 RMS(Int)= 0.00195518 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00195518 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00195518 ClnCor: largest displacement from symmetrization is 3.16D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95898 -0.01303 -0.02590 -0.02075 -0.04583 1.91315 R2 1.95898 -0.01303 -0.02590 -0.02075 -0.04583 1.91315 R3 1.95898 -0.01303 -0.02590 -0.02075 -0.04583 1.91315 A1 1.78986 0.00138 -0.00648 0.06563 0.05204 1.84190 A2 1.78986 0.00462 -0.00648 0.05747 0.05204 1.84190 A3 1.78986 0.00462 -0.00648 0.05747 0.05204 1.84190 D1 -1.85215 -0.00421 0.01217 -0.10402 -0.09308 -1.94523 Item Value Threshold Converged? Maximum Force 0.013025 0.000450 NO RMS Force 0.009034 0.000300 NO Maximum Displacement 0.073050 0.001800 NO RMS Displacement 0.032213 0.001200 NO Predicted change in Energy=-1.563813D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.104019 2 1 0 0.000000 -0.930742 0.294307 3 1 0 -0.806046 0.465371 0.294307 4 1 0 0.806046 0.465371 0.294307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.012395 0.000000 3 H 1.012395 1.612093 0.000000 4 H 1.012395 1.612093 1.612093 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 0.119498 2 1 0 0.000000 0.930742 -0.278828 3 1 0 -0.806046 -0.465371 -0.278828 4 1 0 0.806046 -0.465371 -0.278828 --------------------------------------------------------------------- Rotational constants (GHZ): 296.5633990 296.5633990 192.9532649 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 11.9614298034 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.79D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\1st yearlab\JSharp_nh3_optf_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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 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=1102130. 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(RCAM-B3LYP) = -56.5262817152 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0085 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 -0.000700903 2 1 0.000000000 -0.003811941 0.000233634 3 1 -0.003301238 0.001905970 0.000233634 4 1 0.003301238 0.001905970 0.000233634 ------------------------------------------------------------------- Cartesian Forces: Max 0.003811941 RMS 0.001920237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003596418 RMS 0.002569076 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.31D-03 DEPred=-1.56D-03 R= 8.35D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 8.4853D-01 4.5586D-01 Trust test= 8.35D-01 RLast= 1.52D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.26489 R2 0.07889 0.26489 R3 0.07889 0.07889 0.26489 A1 0.01939 0.01939 0.01939 0.12185 A2 0.01700 0.01700 0.01700 -0.03215 0.13734 A3 0.01700 0.01700 0.01700 -0.03215 -0.02266 D1 0.00031 0.00031 0.00031 -0.00745 -0.01235 A3 D1 A3 0.13734 D1 -0.01235 0.00921 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04873 0.15278 0.16000 0.18600 0.18600 Eigenvalues --- 0.42668 RFO step: Lambda=-1.60581406D-04 EMin= 4.87284665D-02 Quartic linear search produced a step of -0.05491. Iteration 1 RMS(Cart)= 0.01234467 RMS(Int)= 0.00013392 Iteration 2 RMS(Cart)= 0.00010180 RMS(Int)= 0.00005822 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005822 ClnCor: largest displacement from symmetrization is 1.71D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91315 0.00360 0.00252 0.00414 0.00661 1.91976 R2 1.91315 0.00360 0.00252 0.00414 0.00661 1.91976 R3 1.91315 0.00360 0.00252 0.00414 0.00661 1.91976 A1 1.84190 0.00036 -0.00286 0.01725 0.01448 1.85638 A2 1.84190 0.00152 -0.00286 0.01751 0.01448 1.85638 A3 1.84190 0.00152 -0.00286 0.01751 0.01448 1.85638 D1 -1.94523 -0.00164 0.00511 -0.03351 -0.02861 -1.97383 Item Value Threshold Converged? Maximum Force 0.003596 0.000450 NO RMS Force 0.002569 0.000300 NO Maximum Displacement 0.015743 0.001800 NO RMS Displacement 0.012279 0.001200 NO Predicted change in Energy=-8.391324D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.095920 2 1 0 0.000000 -0.939073 0.291614 3 1 0 -0.813261 0.469536 0.291614 4 1 0 0.813261 0.469536 0.291614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.015894 0.000000 3 H 1.015894 1.626522 0.000000 4 H 1.015894 1.626522 1.626522 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 0.116260 2 1 0 0.000000 0.939073 -0.271274 3 1 0 -0.813261 -0.469536 -0.271274 4 1 0 0.813261 -0.469536 -0.271274 --------------------------------------------------------------------- Rotational constants (GHZ): 296.1353698 296.1353698 189.5449048 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 11.9148842380 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.84D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\1st yearlab\JSharp_nh3_optf_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=1102130. 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(RCAM-B3LYP) = -56.5263617768 A.U. after 8 cycles NFock= 8 Conv=0.85D-09 -V/T= 2.0089 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 0.000440529 2 1 0.000000000 0.000313552 -0.000146843 3 1 0.000271544 -0.000156776 -0.000146843 4 1 -0.000271544 -0.000156776 -0.000146843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440529 RMS 0.000214806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000345858 RMS 0.000226784 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -8.01D-05 DEPred=-8.39D-05 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 3.97D-02 DXNew= 8.4853D-01 1.1919D-01 Trust test= 9.54D-01 RLast= 3.97D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.27774 R2 0.09174 0.27774 R3 0.09174 0.09174 0.27774 A1 0.00236 0.00236 0.00236 0.10886 A2 0.01302 0.01302 0.01302 -0.04741 0.12759 A3 0.01302 0.01302 0.01302 -0.04741 -0.03241 D1 -0.01683 -0.01683 -0.01683 -0.00364 -0.01912 A3 D1 A3 0.12759 D1 -0.01912 0.02358 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04493 0.15416 0.16000 0.18600 0.18600 Eigenvalues --- 0.46615 RFO step: Lambda=-7.19952562D-07 EMin= 4.49253666D-02 Quartic linear search produced a step of -0.03352. Iteration 1 RMS(Cart)= 0.00049040 RMS(Int)= 0.00000489 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000488 ClnCor: largest displacement from symmetrization is 1.14D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91976 -0.00035 -0.00022 -0.00061 -0.00083 1.91893 R2 1.91976 -0.00035 -0.00022 -0.00061 -0.00083 1.91893 R3 1.91976 -0.00035 -0.00022 -0.00061 -0.00083 1.91893 A1 1.85638 0.00000 -0.00049 0.00111 0.00062 1.85700 A2 1.85638 0.00002 -0.00049 0.00109 0.00062 1.85700 A3 1.85638 0.00002 -0.00049 0.00109 0.00062 1.85700 D1 -1.97383 -0.00002 0.00096 -0.00223 -0.00125 -1.97508 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000227 0.000300 YES Maximum Displacement 0.000984 0.001800 YES RMS Displacement 0.000490 0.001200 YES Predicted change in Energy=-4.610430D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0159 -DE/DX = -0.0003 ! ! R2 R(1,3) 1.0159 -DE/DX = -0.0003 ! ! R3 R(1,4) 1.0159 -DE/DX = -0.0003 ! ! A1 A(2,1,3) 106.3628 -DE/DX = 0.0 ! ! A2 A(2,1,4) 106.3628 -DE/DX = 0.0 ! ! A3 A(3,1,4) 106.3628 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -113.0923 -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 -0.095920 2 1 0 0.000000 -0.939073 0.291614 3 1 0 -0.813261 0.469536 0.291614 4 1 0 0.813261 0.469536 0.291614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.015894 0.000000 3 H 1.015894 1.626522 0.000000 4 H 1.015894 1.626522 1.626522 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 0.116260 2 1 0 0.000000 0.939073 -0.271274 3 1 0 -0.813261 -0.469536 -0.271274 4 1 0 0.813261 -0.469536 -0.271274 --------------------------------------------------------------------- Rotational constants (GHZ): 296.1353698 296.1353698 189.5449048 ********************************************************************** 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 -- -14.37582 -0.92245 -0.51734 -0.51734 -0.31800 Alpha virt. eigenvalues -- 0.13129 0.22390 0.22390 0.74374 0.74374 Alpha virt. eigenvalues -- 0.78140 0.94395 0.94395 0.95482 1.19283 Alpha virt. eigenvalues -- 1.49292 1.49292 1.91534 2.16754 2.31335 Alpha virt. eigenvalues -- 2.31335 2.43533 2.43533 2.85791 3.03687 Alpha virt. eigenvalues -- 3.03687 3.28439 3.50529 3.50529 3.98328 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.37582 -0.92245 -0.51734 -0.51734 -0.31800 1 1 N 1S 0.99275 -0.20031 0.00000 0.00000 -0.07371 2 2S 0.03460 0.41228 0.00000 0.00000 0.15640 3 2PX 0.00000 0.00000 0.00000 0.47974 0.00000 4 2PY 0.00000 0.00000 0.47974 0.00000 0.00000 5 2PZ -0.00145 -0.10398 0.00000 0.00000 0.55643 6 3S 0.00366 0.41089 0.00000 0.00000 0.33505 7 3PX 0.00000 0.00000 0.00000 0.23220 0.00000 8 3PY 0.00000 0.00000 0.23220 0.00000 0.00000 9 3PZ 0.00032 -0.04492 0.00000 0.00000 0.45942 10 4XX -0.00788 -0.00813 -0.01225 0.00000 0.00295 11 4YY -0.00788 -0.00813 0.01225 0.00000 0.00295 12 4ZZ -0.00804 -0.01170 0.00000 0.00000 -0.03725 13 4XY 0.00000 0.00000 0.00000 -0.01415 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.02997 0.00000 15 4YZ 0.00000 0.00000 -0.02997 0.00000 0.00000 16 2 H 1S 0.00013 0.14591 0.27976 0.00000 -0.06326 17 2S -0.00035 0.02418 0.20838 0.00000 -0.06381 18 3PX 0.00000 0.00000 0.00000 0.01273 0.00000 19 3PY 0.00025 -0.01831 -0.00769 0.00000 0.00438 20 3PZ -0.00007 0.00513 0.00692 0.00000 0.01536 21 3 H 1S 0.00013 0.14591 -0.13988 -0.24228 -0.06326 22 2S -0.00035 0.02418 -0.10419 -0.18046 -0.06381 23 3PX -0.00021 0.01586 -0.00884 -0.00258 -0.00380 24 3PY -0.00012 0.00916 0.00763 -0.00884 -0.00219 25 3PZ -0.00007 0.00513 -0.00346 -0.00599 0.01536 26 4 H 1S 0.00013 0.14591 -0.13988 0.24228 -0.06326 27 2S -0.00035 0.02418 -0.10419 0.18046 -0.06381 28 3PX 0.00021 -0.01586 0.00884 -0.00258 0.00380 29 3PY -0.00012 0.00916 0.00763 0.00884 -0.00219 30 3PZ -0.00007 0.00513 -0.00346 0.00599 0.01536 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.13129 0.22390 0.22390 0.74374 0.74374 1 1 N 1S -0.12989 0.00000 0.00000 0.00000 0.00000 2 2S 0.15709 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.40181 -0.35728 0.00000 4 2PY 0.00000 -0.40181 0.00000 0.00000 -0.35728 5 2PZ -0.18273 0.00000 0.00000 0.00000 0.00000 6 3S 1.86168 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.02942 1.12426 0.00000 8 3PY 0.00000 -1.02942 0.00000 0.00000 1.12426 9 3PZ -0.47126 0.00000 0.00000 0.00000 0.00000 10 4XX -0.04201 -0.00339 0.00000 0.00000 0.11663 11 4YY -0.04201 0.00339 0.00000 0.00000 -0.11663 12 4ZZ -0.03581 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00391 0.13467 0.00000 14 4XZ 0.00000 0.00000 -0.01710 0.08217 0.00000 15 4YZ 0.00000 0.01710 0.00000 0.00000 0.08217 16 2 H 1S -0.04673 0.09054 0.00000 0.00000 -0.76662 17 2S -0.93345 1.66784 0.00000 0.00000 0.10931 18 3PX 0.00000 0.00000 0.00706 0.05359 0.00000 19 3PY -0.00583 -0.00413 0.00000 0.00000 0.00922 20 3PZ 0.00214 -0.00323 0.00000 0.00000 0.01510 21 3 H 1S -0.04673 -0.04527 0.07841 0.66391 0.38331 22 2S -0.93345 -0.83392 1.44440 -0.09466 -0.05465 23 3PX 0.00504 0.00127 0.00486 0.02031 -0.01921 24 3PY 0.00291 -0.00633 -0.00127 -0.01921 0.04250 25 3PZ 0.00214 0.00161 -0.00279 -0.01307 -0.00755 26 4 H 1S -0.04673 -0.04527 -0.07841 -0.66391 0.38331 27 2S -0.93345 -0.83392 -1.44440 0.09466 -0.05465 28 3PX -0.00504 -0.00127 0.00486 0.02031 0.01921 29 3PY 0.00291 -0.00633 0.00127 0.01921 0.04250 30 3PZ 0.00214 0.00161 0.00279 0.01307 -0.00755 11 12 13 14 15 (A1)--V (E)--V (E)--V (A1)--V (A1)--V Eigenvalues -- 0.78140 0.94395 0.94395 0.95482 1.19283 1 1 N 1S 0.01134 0.00000 0.00000 0.07001 -0.07861 2 2S -0.12490 0.00000 0.00000 -0.66129 -1.51091 3 2PX 0.00000 0.00000 -0.88669 0.00000 0.00000 4 2PY 0.00000 0.88669 0.00000 0.00000 0.00000 5 2PZ -0.96816 0.00000 0.00000 0.08525 0.15590 6 3S -0.15980 0.00000 0.00000 1.00922 3.97458 7 3PX 0.00000 0.00000 1.52449 0.00000 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10 6 3S 0.56221 7 3PX 0.00000 0.10784 8 3PY 0.00000 0.00000 0.10784 9 3PZ 0.00000 0.00000 0.00000 0.42617 10 4XX -0.00319 0.00000 0.00000 0.00000 0.00057 11 4YY -0.00319 0.00000 0.00000 0.00000 -0.00001 12 4ZZ -0.02321 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 0.03152 0.00000 0.06649 0.01504 -0.00138 17 2S -0.01611 0.00000 0.04807 0.01246 -0.00222 18 3PX 0.00000 0.00143 0.00000 0.00000 0.00000 19 3PY 0.00239 0.00000 0.00010 0.00063 -0.00007 20 3PZ 0.00118 0.00000 0.00036 0.00267 -0.00001 21 3 H 1S 0.03152 0.04987 0.01662 0.01504 0.00026 22 2S -0.01611 0.03605 0.01202 0.01246 0.00076 23 3PX 0.00179 -0.00005 0.00048 0.00047 -0.00001 24 3PY 0.00060 0.00048 0.00062 0.00016 -0.00009 25 3PZ 0.00118 0.00027 0.00009 0.00267 0.00002 26 4 H 1S 0.03152 0.04987 0.01662 0.01504 0.00026 27 2S -0.01611 0.03605 0.01202 0.01246 0.00076 28 3PX 0.00179 -0.00005 0.00048 0.00047 -0.00001 29 3PY 0.00060 0.00048 0.00062 0.00016 -0.00009 30 3PZ 0.00118 0.00027 0.00009 0.00267 0.00002 11 12 13 14 15 11 4YY 0.00057 12 4ZZ 0.00003 0.00318 13 4XY 0.00000 0.00000 0.00040 14 4XZ 0.00000 0.00000 0.00000 0.00180 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00180 16 2 H 1S 0.00189 0.00026 0.00000 0.00000 0.00378 17 2S 0.00192 0.00163 0.00000 0.00000 0.00058 18 3PX 0.00000 0.00000 -0.00012 0.00010 0.00000 19 3PY -0.00004 -0.00002 0.00000 0.00000 0.00012 20 3PZ 0.00005 0.00008 0.00000 0.00000 -0.00007 21 3 H 1S -0.00138 0.00026 0.00162 0.00284 0.00095 22 2S -0.00131 0.00163 0.00025 0.00043 0.00014 23 3PX -0.00012 -0.00002 0.00001 0.00002 0.00009 24 3PY 0.00000 -0.00001 -0.00002 0.00009 0.00002 25 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 26 4 H 1S -0.00138 0.00026 0.00162 0.00284 0.00095 27 2S -0.00131 0.00163 0.00025 0.00043 0.00014 28 3PX -0.00012 -0.00002 0.00001 0.00002 0.00009 29 3PY 0.00000 -0.00001 -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 0.20712 17 2S 0.08671 0.09616 18 3PX 0.00000 0.00000 0.00032 19 3PY 0.00000 0.00000 0.00000 0.00083 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00062 21 3 H 1S -0.00094 -0.00822 0.00012 0.00013 0.00000 22 2S -0.00822 -0.01592 0.00027 -0.00002 0.00000 23 3PX 0.00000 -0.00014 0.00000 0.00001 0.00000 24 3PY 0.00025 0.00040 0.00001 0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00094 -0.00822 0.00012 0.00013 0.00000 27 2S -0.00822 -0.01592 0.00027 -0.00002 0.00000 28 3PX 0.00000 -0.00014 0.00000 0.00001 0.00000 29 3PY 0.00025 0.00040 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 0.20712 22 2S 0.08671 0.09616 23 3PX 0.00000 0.00000 0.00070 24 3PY 0.00000 0.00000 0.00000 0.00045 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00062 26 4 H 1S -0.00094 -0.00822 0.00026 0.00000 0.00000 27 2S -0.00822 -0.01592 0.00026 0.00000 0.00000 28 3PX 0.00026 0.00026 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 0.20712 27 2S 0.08671 0.09616 28 3PX 0.00000 0.00000 0.00070 29 3PY 0.00000 0.00000 0.00000 0.00045 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00062 Gross orbital populations: 1 1 1 N 1S 1.99197 2 2S 0.78077 3 2PX 0.75920 4 2PY 0.75920 5 2PZ 0.97402 6 3S 0.89824 7 3PX 0.39821 8 3PY 0.39821 9 3PZ 0.78896 10 4XX -0.00907 11 4YY -0.00907 12 4ZZ -0.02833 13 4XY 0.00407 14 4XZ 0.00856 15 4YZ 0.00856 16 2 H 1S 0.51134 17 2S 0.22300 18 3PX 0.00436 19 3PY 0.01185 20 3PZ 0.00829 21 3 H 1S 0.51134 22 2S 0.22300 23 3PX 0.00997 24 3PY 0.00623 25 3PZ 0.00829 26 4 H 1S 0.51134 27 2S 0.22300 28 3PX 0.00997 29 3PY 0.00623 30 3PZ 0.00829 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.688953 0.344852 0.344852 0.344852 2 H 0.344852 0.478469 -0.032245 -0.032245 3 H 0.344852 -0.032245 0.478469 -0.032245 4 H 0.344852 -0.032245 -0.032245 0.478469 Mulliken charges: 1 1 N -0.723508 2 H 0.241169 3 H 0.241169 4 H 0.241169 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2072 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8479 Tot= 1.8479 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1325 YY= -6.1325 ZZ= -8.7624 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8766 YY= 0.8766 ZZ= -1.7533 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7999 ZZZ= -1.6213 XYY= 0.0000 XXY= -0.7999 XXZ= -0.8646 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8646 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.6827 YYYY= -9.6827 ZZZZ= -9.6910 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3150 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2276 XXZZ= -3.2772 YYZZ= -3.2772 XXYZ= 0.3150 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.191488423802D+01 E-N=-1.556859838258D+02 KE= 5.602679927113D+01 Symmetry A' KE= 5.340237991178D+01 Symmetry A" KE= 2.624419359353D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.375818 21.961137 2 (A1)--O -0.922453 1.802384 3 (E)--O -0.517344 1.312210 4 (E)--O -0.517344 1.312210 5 (A1)--O -0.318003 1.625459 6 (A1)--V 0.131293 1.009778 7 (E)--V 0.223899 1.015520 8 (E)--V 0.223899 1.015520 9 (E)--V 0.743741 1.657489 10 (E)--V 0.743741 1.657489 11 (A1)--V 0.781401 2.710183 12 (E)--V 0.943953 2.928766 13 (E)--V 0.943953 2.928766 14 (A1)--V 0.954821 2.604930 15 (A1)--V 1.192834 2.045978 16 (E)--V 1.492923 2.415815 17 (E)--V 1.492923 2.415815 18 (A1)--V 1.915341 2.882657 19 (A2)--V 2.167543 2.920320 20 (E)--V 2.313353 3.242063 21 (E)--V 2.313353 3.242063 22 (E)--V 2.435331 3.406934 23 (E)--V 2.435331 3.406934 24 (A1)--V 2.857908 3.715543 25 (E)--V 3.036870 3.933853 26 (E)--V 3.036870 3.933853 27 (A1)--V 3.284385 5.797655 28 (E)--V 3.505288 5.371723 29 (E)--V 3.505288 5.371723 30 (A1)--V 3.983280 8.790370 Total kinetic energy from orbitals= 5.602679927113D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: NH3 Optimisation Storage needed: 2904 in NPA, 3721 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99982 -14.23820 2 N 1 S Val( 2S) 1.52001 -0.61430 3 N 1 S Ryd( 3S) 0.00035 1.27637 4 N 1 S Ryd( 4S) 0.00000 3.79369 5 N 1 px Val( 2p) 1.37790 -0.18856 6 N 1 px Ryd( 3p) 0.00161 0.83881 7 N 1 py Val( 2p) 1.37790 -0.18856 8 N 1 py Ryd( 3p) 0.00161 0.83881 9 N 1 pz Val( 2p) 1.84431 -0.27064 10 N 1 pz Ryd( 3p) 0.00525 0.80025 11 N 1 dxy Ryd( 3d) 0.00018 2.50044 12 N 1 dxz Ryd( 3d) 0.00164 2.35938 13 N 1 dyz Ryd( 3d) 0.00164 2.35938 14 N 1 dx2y2 Ryd( 3d) 0.00018 2.50044 15 N 1 dz2 Ryd( 3d) 0.00190 2.16449 16 H 2 S Val( 1S) 0.61965 0.16531 17 H 2 S Ryd( 2S) 0.00074 0.63206 18 H 2 px Ryd( 2p) 0.00031 2.39935 19 H 2 py Ryd( 2p) 0.00056 3.01821 20 H 2 pz Ryd( 2p) 0.00064 2.47732 21 H 3 S Val( 1S) 0.61965 0.16531 22 H 3 S Ryd( 2S) 0.00074 0.63206 23 H 3 px Ryd( 2p) 0.00050 2.86350 24 H 3 py Ryd( 2p) 0.00037 2.55407 25 H 3 pz Ryd( 2p) 0.00064 2.47732 26 H 4 S Val( 1S) 0.61965 0.16531 27 H 4 S Ryd( 2S) 0.00074 0.63206 28 H 4 px Ryd( 2p) 0.00050 2.86350 29 H 4 py Ryd( 2p) 0.00037 2.55407 30 H 4 pz Ryd( 2p) 0.00064 2.47732 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.13431 1.99982 6.12012 0.01436 8.13431 H 2 0.37810 0.00000 0.61965 0.00225 0.62190 H 3 0.37810 0.00000 0.61965 0.00225 0.62190 H 4 0.37810 0.00000 0.61965 0.00225 0.62190 ======================================================================= * Total * 0.00000 1.99982 7.97907 0.02111 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9912% of 2) Valence 7.97907 ( 99.7384% of 8) Natural Minimal Basis 9.97889 ( 99.7889% of 10) Natural Rydberg Basis 0.02111 ( 0.2111% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.52)2p( 4.60)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 9.99499 0.00501 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99982 ( 99.991% of 2) Valence Lewis 7.99517 ( 99.940% of 8) ================== ============================ Total Lewis 9.99499 ( 99.950% of 10) ----------------------------------------------------- Valence non-Lewis 0.00002 ( 0.000% of 10) Rydberg non-Lewis 0.00499 ( 0.050% of 10) ================== ============================ Total non-Lewis 0.00501 ( 0.050% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99920) BD ( 1) N 1 - H 2 ( 68.98%) 0.8305* N 1 s( 25.48%)p 2.92( 74.43%)d 0.00( 0.09%) 0.0001 0.5048 0.0051 0.0000 0.0000 0.0000 0.8155 0.0278 -0.2801 0.0048 0.0000 0.0000 -0.0282 -0.0093 0.0006 ( 31.02%) 0.5570* H 2 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0001 0.0000 -0.0298 0.0074 2. (1.99920) BD ( 1) N 1 - H 3 ( 68.98%) 0.8305* N 1 s( 25.48%)p 2.92( 74.43%)d 0.00( 0.09%) 0.0001 0.5048 0.0051 0.0000 -0.7062 -0.0241 -0.4077 -0.0139 -0.2801 0.0048 0.0080 0.0244 0.0141 0.0046 0.0006 ( 31.02%) 0.5570* H 3 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0001 0.0258 0.0149 0.0074 3. (1.99920) BD ( 1) N 1 - H 4 ( 68.98%) 0.8305* N 1 s( 25.48%)p 2.92( 74.43%)d 0.00( 0.09%) 0.0001 0.5048 0.0051 0.0000 0.7062 0.0241 -0.4077 -0.0139 -0.2801 0.0048 -0.0080 -0.0244 0.0141 0.0046 0.0006 ( 31.02%) 0.5570* H 4 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0001 -0.0258 0.0149 0.0074 4. (1.99982) CR ( 1) N 1 s(100.00%) 1.0000 -0.0001 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. (1.99755) LP ( 1) N 1 s( 23.52%)p 3.25( 76.39%)d 0.00( 0.10%) 0.0001 0.4848 -0.0110 0.0000 0.0000 0.0000 0.0000 0.0000 0.8725 -0.0508 0.0000 0.0000 0.0000 0.0000 -0.0308 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 3.80( 0.08%)d99.99( 99.90%) 16. (0.00093) RY*( 1) H 2 s( 62.72%)p 0.59( 37.28%) 0.0040 0.7919 0.0000 -0.0141 -0.6104 17. (0.00042) RY*( 2) H 2 s( 36.76%)p 1.72( 63.24%) -0.0018 0.6063 0.0000 0.1366 0.7834 18. (0.00031) 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( 0.62%)p99.99( 99.38%) 20. (0.00093) RY*( 1) H 3 s( 62.72%)p 0.59( 37.28%) 0.0040 0.7919 0.0122 0.0070 -0.6104 21. (0.00042) RY*( 2) H 3 s( 36.76%)p 1.72( 63.24%) -0.0018 0.6063 -0.1183 -0.0683 0.7834 22. (0.00031) 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( 0.62%)p99.99( 99.38%) 24. (0.00093) RY*( 1) H 4 s( 62.72%)p 0.59( 37.28%) 0.0040 0.7919 -0.0122 0.0070 -0.6104 25. (0.00042) RY*( 2) H 4 s( 36.76%)p 1.72( 63.24%) -0.0018 0.6063 0.1183 -0.0683 0.7834 26. (0.00031) 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( 0.62%)p99.99( 99.38%) 28. (0.00001) BD*( 1) N 1 - H 2 ( 31.02%) 0.5570* N 1 s( 25.48%)p 2.92( 74.43%)d 0.00( 0.09%) ( 68.98%) -0.8305* H 2 s( 99.91%)p 0.00( 0.09%) 29. (0.00001) BD*( 1) N 1 - H 3 ( 31.02%) 0.5570* N 1 s( 25.48%)p 2.92( 74.43%)d 0.00( 0.09%) ( 68.98%) -0.8305* H 3 s( 99.91%)p 0.00( 0.09%) 30. (0.00001) BD*( 1) N 1 - H 4 ( 31.02%) 0.5570* N 1 s( 25.48%)p 2.92( 74.43%)d 0.00( 0.09%) ( 68.98%) -0.8305* 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 2 112.4 90.0 108.1 90.0 4.3 -- -- -- 2. BD ( 1) N 1 - H 3 112.4 210.0 108.1 210.0 4.3 -- -- -- 3. BD ( 1) N 1 - H 4 112.4 330.0 108.1 330.0 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 1.05 1.73 0.038 5. LP ( 1) N 1 / 17. RY*( 2) H 2 0.62 2.11 0.032 5. LP ( 1) N 1 / 20. RY*( 1) H 3 1.05 1.73 0.038 5. LP ( 1) N 1 / 21. RY*( 2) H 3 0.62 2.11 0.032 5. LP ( 1) N 1 / 24. RY*( 1) H 4 1.05 1.73 0.038 5. LP ( 1) N 1 / 25. RY*( 2) H 4 0.62 2.11 0.032 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99920 -0.67646 2. BD ( 1) N 1 - H 3 1.99920 -0.67646 3. BD ( 1) N 1 - H 4 1.99920 -0.67646 4. CR ( 1) N 1 1.99982 -14.23785 5. LP ( 1) N 1 1.99755 -0.37747 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.27605 7. RY*( 2) N 1 0.00000 3.79369 8. RY*( 3) N 1 0.00000 0.83635 9. RY*( 4) N 1 0.00000 0.83635 10. RY*( 5) N 1 0.00000 0.80320 11. RY*( 6) N 1 0.00000 2.49825 12. RY*( 7) N 1 0.00000 2.35591 13. RY*( 8) N 1 0.00000 2.35567 14. RY*( 9) N 1 0.00000 2.49850 15. RY*( 10) N 1 0.00000 2.16590 16. RY*( 1) H 2 0.00093 1.35368 17. RY*( 2) H 2 0.00042 1.73458 18. RY*( 3) H 2 0.00031 2.39935 19. RY*( 4) H 2 0.00000 3.03048 20. RY*( 1) H 3 0.00093 1.35368 21. RY*( 2) H 3 0.00042 1.73458 22. RY*( 3) H 3 0.00031 2.39935 23. RY*( 4) H 3 0.00000 3.03048 24. RY*( 1) H 4 0.00093 1.35368 25. RY*( 2) H 4 0.00042 1.73458 26. RY*( 3) H 4 0.00031 2.39935 27. RY*( 4) H 4 0.00000 3.03048 28. BD*( 1) N 1 - H 2 0.00001 0.55970 29. BD*( 1) N 1 - H 3 0.00001 0.55970 30. BD*( 1) N 1 - H 4 0.00001 0.55970 ------------------------------- Total Lewis 9.99499 ( 99.9499%) Valence non-Lewis 0.00002 ( 0.0002%) Rydberg non-Lewis 0.00499 ( 0.0499%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-120|FOpt|RCAM-B3LYP|6-31G(d,p)|H3N1|JS5515| 14-Mar-2016|0||# opt freq cam-b3lyp/6-31g(d,p) geom=connectivity integ ral=grid=ultrafine pop=(full,nbo)||NH3 Optimisation||0,1|N,0.,0.,-0.09 59202876|H,-0.0000000006,-0.9390729737,0.2916144575|H,-0.8132610509,0. 4695364874,0.2916144575|H,0.8132610515,0.4695364863,0.2916144575||Vers ion=EM64W-G09RevD.01|State=1-A1|HF=-56.5263618|RMSD=8.470e-010|RMSF=2. 148e-004|Dipole=0.,0.,0.7270151|Quadrupole=0.6517592,0.6517592,-1.3035 184,0.,0.,0.|PG=C03V [C3(N1),3SGV(H1)]||@ MATERIAL COPIED FROM ONE SCHOLARLY BOOK WITHOUT CREDIT COMPRISES PLAGIARISM. MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. -- C&EN, 25 FEB 1980 Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 14 14:46:17 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RCAM-B3LYP/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=-40,75=-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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\1st yearlab\JSharp_nh3_optf_pop.chk" ---------------- NH3 Optimisation ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.,-0.0959202876 H,0,-0.0000000006,-0.9390729737,0.2916144575 H,0,-0.8132610509,0.4695364874,0.2916144575 H,0,0.8132610515,0.4695364863,0.2916144575 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0159 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0159 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0159 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 106.3628 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 106.3628 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 106.3628 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -113.0923 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 -0.095920 2 1 0 0.000000 -0.939073 0.291614 3 1 0 -0.813261 0.469536 0.291614 4 1 0 0.813261 0.469536 0.291614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.015894 0.000000 3 H 1.015894 1.626522 0.000000 4 H 1.015894 1.626522 1.626522 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 0.116260 2 1 0 0.000000 0.939073 -0.271274 3 1 0 -0.813261 -0.469536 -0.271274 4 1 0 0.813261 -0.469536 -0.271274 --------------------------------------------------------------------- Rotational constants (GHZ): 296.1353698 296.1353698 189.5449048 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 11.9148842380 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.84D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\1st yearlab\JSharp_nh3_optf_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=1102130. 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(RCAM-B3LYP) = -56.5263617768 A.U. after 1 cycles NFock= 1 Conv=0.40D-18 -V/T= 2.0089 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=1078793. 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= 3.14D+00 1.07D+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= 1.93D-01 2.24D-01. 9 vectors produced by pass 2 Test12= 1.39D-15 1.11D-08 XBig12= 3.46D-03 2.37D-02. 9 vectors produced by pass 3 Test12= 1.39D-15 1.11D-08 XBig12= 6.08D-06 1.11D-03. 9 vectors produced by pass 4 Test12= 1.39D-15 1.11D-08 XBig12= 1.38D-08 3.73D-05. 5 vectors produced by pass 5 Test12= 1.39D-15 1.11D-08 XBig12= 9.94D-12 1.41D-06. 3 vectors produced by pass 6 Test12= 1.39D-15 1.11D-08 XBig12= 1.08D-14 3.76D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 53 with 9 vectors. Isotropic polarizability for W= 0.000000 8.42 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 -- -14.37582 -0.92245 -0.51734 -0.51734 -0.31800 Alpha virt. eigenvalues -- 0.13129 0.22390 0.22390 0.74374 0.74374 Alpha virt. eigenvalues -- 0.78140 0.94395 0.94395 0.95482 1.19283 Alpha virt. eigenvalues -- 1.49292 1.49292 1.91534 2.16754 2.31335 Alpha virt. eigenvalues -- 2.31335 2.43533 2.43533 2.85791 3.03687 Alpha virt. eigenvalues -- 3.03687 3.28439 3.50529 3.50529 3.98328 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.37582 -0.92245 -0.51734 -0.51734 -0.31800 1 1 N 1S 0.99275 -0.20031 0.00000 0.00000 -0.07371 2 2S 0.03460 0.41228 0.00000 0.00000 0.15640 3 2PX 0.00000 0.00000 0.47974 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.47974 0.00000 5 2PZ -0.00145 -0.10398 0.00000 0.00000 0.55643 6 3S 0.00366 0.41089 0.00000 0.00000 0.33505 7 3PX 0.00000 0.00000 0.23220 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.23220 0.00000 9 3PZ 0.00032 -0.04492 0.00000 0.00000 0.45942 10 4XX -0.00788 -0.00813 0.00000 -0.01225 0.00295 11 4YY -0.00788 -0.00813 0.00000 0.01225 0.00295 12 4ZZ -0.00804 -0.01170 0.00000 0.00000 -0.03725 13 4XY 0.00000 0.00000 -0.01415 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02997 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02997 0.00000 16 2 H 1S 0.00013 0.14591 0.00000 0.27976 -0.06326 17 2S -0.00035 0.02418 0.00000 0.20838 -0.06381 18 3PX 0.00000 0.00000 0.01273 0.00000 0.00000 19 3PY 0.00025 -0.01831 0.00000 -0.00769 0.00438 20 3PZ -0.00007 0.00513 0.00000 0.00692 0.01536 21 3 H 1S 0.00013 0.14591 -0.24228 -0.13988 -0.06326 22 2S -0.00035 0.02418 -0.18046 -0.10419 -0.06381 23 3PX -0.00021 0.01586 -0.00258 -0.00884 -0.00380 24 3PY -0.00012 0.00916 -0.00884 0.00763 -0.00219 25 3PZ -0.00007 0.00513 -0.00599 -0.00346 0.01536 26 4 H 1S 0.00013 0.14591 0.24228 -0.13988 -0.06326 27 2S -0.00035 0.02418 0.18046 -0.10419 -0.06381 28 3PX 0.00021 -0.01586 -0.00258 0.00884 0.00380 29 3PY -0.00012 0.00916 0.00884 0.00763 -0.00219 30 3PZ -0.00007 0.00513 0.00599 -0.00346 0.01536 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.13129 0.22390 0.22390 0.74374 0.74374 1 1 N 1S -0.12989 0.00000 0.00000 0.00000 0.00000 2 2S 0.15709 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.40181 0.00000 -0.35728 4 2PY 0.00000 -0.40181 0.00000 -0.35728 0.00000 5 2PZ -0.18273 0.00000 0.00000 0.00000 0.00000 6 3S 1.86168 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.02942 0.00000 1.12426 8 3PY 0.00000 -1.02942 0.00000 1.12426 0.00000 9 3PZ -0.47126 0.00000 0.00000 0.00000 0.00000 10 4XX -0.04201 -0.00339 0.00000 0.11663 0.00000 11 4YY -0.04201 0.00339 0.00000 -0.11663 0.00000 12 4ZZ -0.03581 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00391 0.00000 0.13467 14 4XZ 0.00000 0.00000 -0.01710 0.00000 0.08217 15 4YZ 0.00000 0.01710 0.00000 0.08217 0.00000 16 2 H 1S -0.04673 0.09054 0.00000 -0.76662 0.00000 17 2S -0.93345 1.66784 0.00000 0.10931 0.00000 18 3PX 0.00000 0.00000 0.00706 0.00000 0.05359 19 3PY -0.00583 -0.00413 0.00000 0.00922 0.00000 20 3PZ 0.00214 -0.00323 0.00000 0.01510 0.00000 21 3 H 1S -0.04673 -0.04527 0.07841 0.38331 0.66391 22 2S -0.93345 -0.83392 1.44440 -0.05465 -0.09466 23 3PX 0.00504 0.00127 0.00486 -0.01921 0.02031 24 3PY 0.00291 -0.00633 -0.00127 0.04250 -0.01921 25 3PZ 0.00214 0.00161 -0.00279 -0.00755 -0.01307 26 4 H 1S -0.04673 -0.04527 -0.07841 0.38331 -0.66391 27 2S -0.93345 -0.83392 -1.44440 -0.05465 0.09466 28 3PX -0.00504 -0.00127 0.00486 0.01921 0.02031 29 3PY 0.00291 -0.00633 0.00127 0.04250 0.01921 30 3PZ 0.00214 0.00161 0.00279 -0.00755 0.01307 11 12 13 14 15 (A1)--V (E)--V (E)--V (A1)--V (A1)--V Eigenvalues -- 0.78140 0.94395 0.94395 0.95482 1.19283 1 1 N 1S 0.01134 0.00000 0.00000 0.07001 -0.07861 2 2S -0.12490 0.00000 0.00000 -0.66129 -1.51091 3 2PX 0.00000 -0.88669 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.88669 0.00000 0.00000 5 2PZ -0.96816 0.00000 0.00000 0.08525 0.15590 6 3S -0.15980 0.00000 0.00000 1.00922 3.97458 7 3PX 0.00000 1.52449 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -1.52449 0.00000 0.00000 9 3PZ 1.13366 0.00000 0.00000 0.05455 -0.72878 10 4XX -0.08082 0.00000 0.15276 0.06680 -0.37797 11 4YY -0.08082 0.00000 -0.15276 0.06680 -0.37797 12 4ZZ -0.04310 0.00000 0.00000 -0.21681 -0.05643 13 4XY 0.00000 -0.17639 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.12979 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.12979 0.00000 0.00000 16 2 H 1S 0.01139 0.00000 -0.47026 0.64772 -0.29492 17 2S 0.19376 0.00000 1.56228 -0.57083 -0.78517 18 3PX 0.00000 -0.03910 0.00000 0.00000 0.00000 19 3PY -0.05206 0.00000 -0.15210 0.11377 -0.01498 20 3PZ 0.00680 0.00000 0.07747 0.01053 -0.08264 21 3 H 1S 0.01139 -0.40726 0.23513 0.64772 -0.29492 22 2S 0.19376 1.35297 -0.78114 -0.57083 -0.78517 23 3PX 0.04508 0.10430 -0.08280 -0.09853 0.01297 24 3PY 0.02603 0.08280 -0.00870 -0.05688 0.00749 25 3PZ 0.00680 0.06709 -0.03874 0.01053 -0.08264 26 4 H 1S 0.01139 0.40726 0.23513 0.64772 -0.29492 27 2S 0.19376 -1.35297 -0.78114 -0.57083 -0.78517 28 3PX -0.04508 0.10430 0.08280 0.09853 -0.01297 29 3PY 0.02603 -0.08280 -0.00870 -0.05688 0.00749 30 3PZ 0.00680 -0.06709 -0.03874 0.01053 -0.08264 16 17 18 19 20 (E)--V (E)--V (A1)--V (A2)--V (E)--V Eigenvalues -- 1.49292 1.49292 1.91534 2.16754 2.31335 1 1 N 1S 0.00000 0.00000 -0.06492 0.00000 0.00000 2 2S 0.00000 0.00000 -0.63336 0.00000 0.00000 3 2PX 0.02038 0.00000 0.00000 0.00000 -0.15385 4 2PY 0.00000 0.02038 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.01334 0.00000 0.00000 6 3S 0.00000 0.00000 1.89094 0.00000 0.00000 7 3PX 0.15407 0.00000 0.00000 0.00000 0.70488 8 3PY 0.00000 0.15407 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.66032 0.00000 0.00000 10 4XX 0.00000 -0.35232 0.25911 0.00000 0.00000 11 4YY 0.00000 0.35232 0.25911 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.88094 0.00000 0.00000 13 4XY -0.40683 0.00000 0.00000 0.00000 -0.44922 14 4XZ 0.52334 0.00000 0.00000 0.00000 -0.22314 15 4YZ 0.00000 0.52334 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.07582 -0.46932 0.00000 0.00000 17 2S 0.00000 -0.02684 -0.27098 0.00000 0.00000 18 3PX -0.27078 0.00000 0.00000 0.58752 -0.35463 19 3PY 0.00000 0.10035 0.00350 0.00000 0.00000 20 3PZ 0.00000 0.27375 0.23143 0.00000 0.00000 21 3 H 1S 0.06566 0.03791 -0.46932 0.00000 0.45758 22 2S 0.02325 0.01342 -0.27098 0.00000 0.01534 23 3PX 0.00757 0.16071 -0.00303 -0.29376 -0.43534 24 3PY 0.16071 -0.17800 -0.00175 0.50881 -0.04660 25 3PZ -0.23708 -0.13688 0.23143 0.00000 0.30908 26 4 H 1S -0.06566 0.03791 -0.46932 0.00000 -0.45758 27 2S -0.02325 0.01342 -0.27098 0.00000 -0.01534 28 3PX 0.00757 -0.16071 0.00303 -0.29376 -0.43534 29 3PY -0.16071 -0.17800 -0.00175 -0.50881 0.04660 30 3PZ 0.23708 -0.13688 0.23143 0.00000 -0.30908 21 22 23 24 25 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 2.31335 2.43533 2.43533 2.85791 3.03687 1 1 N 1S 0.00000 0.00000 0.00000 0.00302 0.00000 2 2S 0.00000 0.00000 0.00000 -0.13877 0.00000 3 2PX 0.00000 0.00000 0.17829 0.00000 0.02414 4 2PY -0.15385 0.17829 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.10729 0.00000 6 3S 0.00000 0.00000 0.00000 0.38262 0.00000 7 3PX 0.00000 0.00000 0.05614 0.00000 -0.38342 8 3PY 0.70488 0.05614 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.49599 0.00000 10 4XX -0.38904 0.35074 0.00000 -0.28858 0.00000 11 4YY 0.38904 -0.35074 0.00000 -0.28858 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.75952 0.00000 13 4XY 0.00000 0.00000 0.40500 0.00000 -0.75280 14 4XZ 0.00000 0.00000 0.59516 0.00000 0.57543 15 4YZ -0.22314 0.59516 0.00000 0.00000 0.00000 16 2 H 1S -0.52837 0.34248 0.00000 -0.06570 0.00000 17 2S -0.01771 -0.27032 0.00000 -0.12205 0.00000 18 3PX 0.00000 0.00000 -0.30409 0.00000 0.79466 19 3PY -0.46225 0.04632 0.00000 0.30756 0.00000 20 3PZ -0.35689 -0.58985 0.00000 0.56189 0.00000 21 3 H 1S 0.26419 -0.17124 -0.29660 -0.06570 -0.01049 22 2S 0.00885 0.13516 0.23410 -0.12205 -0.14682 23 3PX -0.04660 0.15173 -0.04128 -0.26635 0.11223 24 3PY -0.38153 -0.21648 0.15173 -0.15378 -0.39400 25 3PZ 0.17845 0.29493 0.51083 0.56189 0.33432 26 4 H 1S 0.26419 -0.17124 0.29660 -0.06570 0.01049 27 2S 0.00885 0.13516 -0.23410 -0.12205 0.14682 28 3PX 0.04660 -0.15173 -0.04128 0.26635 0.11223 29 3PY -0.38153 -0.21648 -0.15173 -0.15378 0.39400 30 3PZ 0.17845 0.29493 -0.51083 0.56189 -0.33432 26 27 28 29 30 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 3.03687 3.28439 3.50529 3.50529 3.98328 1 1 N 1S 0.00000 -0.20687 0.00000 0.00000 -0.42946 2 2S 0.00000 0.74894 0.00000 0.00000 0.88659 3 2PX 0.00000 0.00000 0.85329 0.00000 0.00000 4 2PY -0.02414 0.00000 0.00000 0.85329 0.00000 5 2PZ 0.00000 -0.40272 0.00000 0.00000 0.38892 6 3S 0.00000 2.02598 0.00000 0.00000 2.54756 7 3PX 0.00000 0.00000 0.97187 0.00000 0.00000 8 3PY 0.38342 0.00000 0.00000 0.97187 0.00000 9 3PZ 0.00000 -0.38620 0.00000 0.00000 -0.17552 10 4XX 0.65195 -0.11692 0.00000 -0.83884 -1.77183 11 4YY -0.65195 -0.11692 0.00000 0.83884 -1.77183 12 4ZZ 0.00000 -0.72951 0.00000 0.00000 -1.33094 13 4XY 0.00000 0.00000 -0.96861 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.86838 0.00000 0.00000 15 4YZ -0.57543 0.00000 0.00000 -0.86838 0.00000 16 2 H 1S -0.01211 -0.41635 0.00000 -1.04793 0.43702 17 2S -0.16954 -0.45296 0.00000 -0.64097 -0.37864 18 3PX 0.00000 0.00000 -0.06854 0.00000 0.00000 19 3PY 0.11524 0.66355 0.00000 1.11568 -0.44663 20 3PZ 0.38604 -0.28581 0.00000 -0.45369 0.25360 21 3 H 1S 0.00606 -0.41635 0.90754 0.52397 0.43702 22 2S 0.08477 -0.45296 0.55510 0.32049 -0.37864 23 3PX 0.39400 -0.57465 0.81963 0.51278 0.38679 24 3PY -0.56718 -0.33177 0.51278 0.22752 0.22332 25 3PZ -0.19302 -0.28581 0.39291 0.22685 0.25360 26 4 H 1S 0.00606 -0.41635 -0.90754 0.52397 0.43702 27 2S 0.08477 -0.45296 -0.55510 0.32049 -0.37864 28 3PX -0.39400 0.57465 0.81963 -0.51278 -0.38679 29 3PY -0.56718 -0.33177 -0.51278 0.22752 0.22332 30 3PZ -0.19302 -0.28581 -0.39291 0.22685 0.25360 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06223 2 2S -0.11954 0.39127 3 2PX 0.00000 0.00000 0.46031 4 2PY 0.00000 0.00000 0.00000 0.46031 5 2PZ -0.04325 0.08821 0.00000 0.00000 0.64086 6 3S -0.20675 0.44386 0.00000 0.00000 0.28741 7 3PX 0.00000 0.00000 0.22280 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22280 0.00000 9 3PZ -0.04911 0.10669 0.00000 0.00000 0.52061 10 4XX -0.01283 -0.00633 0.00000 -0.01175 0.00500 11 4YY -0.01283 -0.00633 0.00000 0.01175 0.00500 12 4ZZ -0.00579 -0.02185 0.00000 0.00000 -0.03900 13 4XY 0.00000 0.00000 -0.01357 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02876 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02876 0.00000 16 2 H 1S -0.04888 0.10054 0.00000 0.26843 -0.10074 17 2S -0.00098 -0.00005 0.00000 0.19994 -0.07604 18 3PX 0.00000 0.00000 0.01221 0.00000 0.00000 19 3PY 0.00718 -0.01371 0.00000 -0.00738 0.00869 20 3PZ -0.00446 0.00903 0.00000 0.00664 0.01603 21 3 H 1S -0.04888 0.10054 -0.23246 -0.13421 -0.10074 22 2S -0.00098 -0.00005 -0.17315 -0.09997 -0.07604 23 3PX -0.00622 0.01188 -0.00248 -0.00848 -0.00752 24 3PY -0.00359 0.00686 -0.00848 0.00732 -0.00434 25 3PZ -0.00446 0.00903 -0.00575 -0.00332 0.01603 26 4 H 1S -0.04888 0.10054 0.23246 -0.13421 -0.10074 27 2S -0.00098 -0.00005 0.17315 -0.09997 -0.07604 28 3PX 0.00622 -0.01188 -0.00248 0.00848 0.00752 29 3PY -0.00359 0.00686 0.00848 0.00732 -0.00434 30 3PZ -0.00446 0.00903 0.00575 -0.00332 0.01603 6 7 8 9 10 6 3S 0.56221 7 3PX 0.00000 0.10784 8 3PY 0.00000 0.00000 0.10784 9 3PZ 0.27095 0.00000 0.00000 0.42617 10 4XX -0.00476 0.00000 -0.00569 0.00344 0.00057 11 4YY -0.00476 0.00000 0.00569 0.00344 -0.00003 12 4ZZ -0.03463 0.00000 0.00000 -0.03318 0.00010 13 4XY 0.00000 -0.00657 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01392 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01392 0.00000 0.00073 16 2 H 1S 0.07752 0.00000 0.12992 -0.07123 -0.00960 17 2S -0.02289 0.00000 0.09677 -0.06080 -0.00587 18 3PX 0.00000 0.00591 0.00000 0.00000 0.00000 19 3PY -0.01211 0.00000 -0.00357 0.00567 0.00051 20 3PZ 0.01451 0.00000 0.00321 0.01366 -0.00016 21 3 H 1S 0.07752 -0.11252 -0.06496 -0.07123 0.00068 22 2S -0.02289 -0.08381 -0.04839 -0.06080 0.00179 23 3PX 0.01049 -0.00120 -0.00411 -0.00491 -0.00006 24 3PY 0.00606 -0.00411 0.00354 -0.00284 -0.00035 25 3PZ 0.01451 -0.00278 -0.00161 0.01366 0.00009 26 4 H 1S 0.07752 0.11252 -0.06496 -0.07123 0.00068 27 2S -0.02289 0.08381 -0.04839 -0.06080 0.00179 28 3PX -0.01049 -0.00120 0.00411 0.00491 0.00006 29 3PY 0.00606 0.00411 0.00354 -0.00284 -0.00035 30 3PZ 0.01451 0.00278 -0.00161 0.01366 0.00009 11 12 13 14 15 11 4YY 0.00057 12 4ZZ 0.00010 0.00318 13 4XY 0.00000 0.00000 0.00040 14 4XZ 0.00000 0.00000 0.00085 0.00180 15 4YZ -0.00073 0.00000 0.00000 0.00000 0.00180 16 2 H 1S 0.00411 0.00130 0.00000 0.00000 -0.01677 17 2S 0.00434 0.00419 0.00000 0.00000 -0.01249 18 3PX 0.00000 0.00000 -0.00036 -0.00076 0.00000 19 3PY 0.00013 0.00010 0.00000 0.00000 0.00046 20 3PZ 0.00018 -0.00126 0.00000 0.00000 -0.00041 21 3 H 1S -0.00618 0.00130 0.00685 0.01452 0.00839 22 2S -0.00332 0.00419 0.00511 0.01082 0.00625 23 3PX -0.00049 -0.00008 0.00007 0.00015 0.00053 24 3PY 0.00003 -0.00005 0.00025 0.00053 -0.00046 25 3PZ -0.00008 -0.00126 0.00017 0.00036 0.00021 26 4 H 1S -0.00618 0.00130 -0.00685 -0.01452 0.00839 27 2S -0.00332 0.00419 -0.00511 -0.01082 0.00625 28 3PX 0.00049 0.00008 0.00007 0.00015 -0.00053 29 3PY 0.00003 -0.00005 -0.00025 -0.00053 -0.00046 30 3PZ -0.00008 -0.00126 -0.00017 -0.00036 0.00021 16 17 18 19 20 16 2 H 1S 0.20712 17 2S 0.13172 0.09616 18 3PX 0.00000 0.00000 0.00032 19 3PY -0.01020 -0.00465 0.00000 0.00083 20 3PZ 0.00343 0.00117 0.00000 -0.00016 0.00062 21 3 H 1S -0.02768 -0.04317 -0.00617 -0.00375 -0.00238 22 2S -0.04317 -0.03411 -0.00459 0.00016 -0.00316 23 3PX 0.00016 -0.00243 -0.00007 -0.00048 -0.00008 24 3PY 0.00722 0.00390 -0.00023 -0.00047 0.00013 25 3PZ -0.00238 -0.00316 -0.00015 0.00000 0.00048 26 4 H 1S -0.02768 -0.04317 0.00617 -0.00375 -0.00238 27 2S -0.04317 -0.03411 0.00459 0.00016 -0.00316 28 3PX -0.00016 0.00243 -0.00007 0.00048 0.00008 29 3PY 0.00722 0.00390 0.00023 -0.00047 0.00013 30 3PZ -0.00238 -0.00316 0.00015 0.00000 0.00048 21 22 23 24 25 21 3 H 1S 0.20712 22 2S 0.13172 0.09616 23 3PX 0.00883 0.00403 0.00070 24 3PY 0.00510 0.00232 0.00022 0.00045 25 3PZ 0.00343 0.00117 0.00014 0.00008 0.00062 26 4 H 1S -0.02768 -0.04317 0.00633 -0.00347 -0.00238 27 2S -0.04317 -0.03411 0.00216 -0.00406 -0.00316 28 3PX -0.00633 -0.00216 -0.00068 -0.00013 -0.00008 29 3PY -0.00347 -0.00406 0.00013 0.00014 -0.00013 30 3PZ -0.00238 -0.00316 0.00008 -0.00013 0.00048 26 27 28 29 30 26 4 H 1S 0.20712 27 2S 0.13172 0.09616 28 3PX -0.00883 -0.00403 0.00070 29 3PY 0.00510 0.00232 -0.00022 0.00045 30 3PZ 0.00343 0.00117 -0.00014 0.00008 0.00062 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06223 2 2S -0.02656 0.39127 3 2PX 0.00000 0.00000 0.46031 4 2PY 0.00000 0.00000 0.00000 0.46031 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.64086 6 3S -0.03553 0.34422 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11570 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11570 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.27035 10 4XX -0.00065 -0.00402 0.00000 0.00000 0.00000 11 4YY -0.00065 -0.00402 0.00000 0.00000 0.00000 12 4ZZ -0.00029 -0.01390 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 -0.00168 0.02610 0.00000 0.08080 0.01251 17 2S -0.00008 -0.00002 0.00000 0.03601 0.00565 18 3PX 0.00000 0.00000 0.00181 0.00000 0.00000 19 3PY -0.00035 0.00408 0.00000 0.00226 0.00163 20 3PZ -0.00009 0.00111 0.00000 0.00125 0.00114 21 3 H 1S -0.00168 0.02610 0.06060 0.02020 0.01251 22 2S -0.00008 -0.00002 0.02701 0.00900 0.00565 23 3PX -0.00026 0.00306 0.00048 0.00167 0.00122 24 3PY -0.00009 0.00102 0.00167 0.00025 0.00041 25 3PZ -0.00009 0.00111 0.00093 0.00031 0.00114 26 4 H 1S -0.00168 0.02610 0.06060 0.02020 0.01251 27 2S -0.00008 -0.00002 0.02701 0.00900 0.00565 28 3PX -0.00026 0.00306 0.00048 0.00167 0.00122 29 3PY -0.00009 0.00102 0.00167 0.00025 0.00041 30 3PZ -0.00009 0.00111 0.00093 0.00031 0.00114 6 7 8 9 10 6 3S 0.56221 7 3PX 0.00000 0.10784 8 3PY 0.00000 0.00000 0.10784 9 3PZ 0.00000 0.00000 0.00000 0.42617 10 4XX -0.00319 0.00000 0.00000 0.00000 0.00057 11 4YY -0.00319 0.00000 0.00000 0.00000 -0.00001 12 4ZZ -0.02321 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 0.03152 0.00000 0.06649 0.01504 -0.00138 17 2S -0.01611 0.00000 0.04807 0.01246 -0.00222 18 3PX 0.00000 0.00143 0.00000 0.00000 0.00000 19 3PY 0.00239 0.00000 0.00010 0.00063 -0.00007 20 3PZ 0.00118 0.00000 0.00036 0.00267 -0.00001 21 3 H 1S 0.03152 0.04987 0.01662 0.01504 0.00026 22 2S -0.01611 0.03605 0.01202 0.01246 0.00076 23 3PX 0.00179 -0.00005 0.00048 0.00047 -0.00001 24 3PY 0.00060 0.00048 0.00062 0.00016 -0.00009 25 3PZ 0.00118 0.00027 0.00009 0.00267 0.00002 26 4 H 1S 0.03152 0.04987 0.01662 0.01504 0.00026 27 2S -0.01611 0.03605 0.01202 0.01246 0.00076 28 3PX 0.00179 -0.00005 0.00048 0.00047 -0.00001 29 3PY 0.00060 0.00048 0.00062 0.00016 -0.00009 30 3PZ 0.00118 0.00027 0.00009 0.00267 0.00002 11 12 13 14 15 11 4YY 0.00057 12 4ZZ 0.00003 0.00318 13 4XY 0.00000 0.00000 0.00040 14 4XZ 0.00000 0.00000 0.00000 0.00180 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00180 16 2 H 1S 0.00189 0.00026 0.00000 0.00000 0.00378 17 2S 0.00192 0.00163 0.00000 0.00000 0.00058 18 3PX 0.00000 0.00000 -0.00012 0.00010 0.00000 19 3PY -0.00004 -0.00002 0.00000 0.00000 0.00012 20 3PZ 0.00005 0.00008 0.00000 0.00000 -0.00007 21 3 H 1S -0.00138 0.00026 0.00162 0.00284 0.00095 22 2S -0.00131 0.00163 0.00025 0.00043 0.00014 23 3PX -0.00012 -0.00002 0.00001 0.00002 0.00009 24 3PY 0.00000 -0.00001 -0.00002 0.00009 0.00002 25 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 26 4 H 1S -0.00138 0.00026 0.00162 0.00284 0.00095 27 2S -0.00131 0.00163 0.00025 0.00043 0.00014 28 3PX -0.00012 -0.00002 0.00001 0.00002 0.00009 29 3PY 0.00000 -0.00001 -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 0.20712 17 2S 0.08671 0.09616 18 3PX 0.00000 0.00000 0.00032 19 3PY 0.00000 0.00000 0.00000 0.00083 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00062 21 3 H 1S -0.00094 -0.00822 0.00012 0.00013 0.00000 22 2S -0.00822 -0.01592 0.00027 -0.00002 0.00000 23 3PX 0.00000 -0.00014 0.00000 0.00001 0.00000 24 3PY 0.00025 0.00040 0.00001 0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00094 -0.00822 0.00012 0.00013 0.00000 27 2S -0.00822 -0.01592 0.00027 -0.00002 0.00000 28 3PX 0.00000 -0.00014 0.00000 0.00001 0.00000 29 3PY 0.00025 0.00040 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 0.20712 22 2S 0.08671 0.09616 23 3PX 0.00000 0.00000 0.00070 24 3PY 0.00000 0.00000 0.00000 0.00045 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00062 26 4 H 1S -0.00094 -0.00822 0.00026 0.00000 0.00000 27 2S -0.00822 -0.01592 0.00026 0.00000 0.00000 28 3PX 0.00026 0.00026 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 0.20712 27 2S 0.08671 0.09616 28 3PX 0.00000 0.00000 0.00070 29 3PY 0.00000 0.00000 0.00000 0.00045 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00062 Gross orbital populations: 1 1 1 N 1S 1.99197 2 2S 0.78077 3 2PX 0.75920 4 2PY 0.75920 5 2PZ 0.97402 6 3S 0.89824 7 3PX 0.39821 8 3PY 0.39821 9 3PZ 0.78896 10 4XX -0.00907 11 4YY -0.00907 12 4ZZ -0.02833 13 4XY 0.00407 14 4XZ 0.00856 15 4YZ 0.00856 16 2 H 1S 0.51134 17 2S 0.22300 18 3PX 0.00436 19 3PY 0.01185 20 3PZ 0.00829 21 3 H 1S 0.51134 22 2S 0.22300 23 3PX 0.00997 24 3PY 0.00623 25 3PZ 0.00829 26 4 H 1S 0.51134 27 2S 0.22300 28 3PX 0.00997 29 3PY 0.00623 30 3PZ 0.00829 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.688953 0.344852 0.344852 0.344852 2 H 0.344852 0.478469 -0.032245 -0.032245 3 H 0.344852 -0.032245 0.478469 -0.032245 4 H 0.344852 -0.032245 -0.032245 0.478469 Mulliken charges: 1 1 N -0.723508 2 H 0.241169 3 H 0.241169 4 H 0.241169 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.431748 2 H 0.143916 3 H 0.143916 4 H 0.143916 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2072 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8479 Tot= 1.8479 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1325 YY= -6.1325 ZZ= -8.7624 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8766 YY= 0.8766 ZZ= -1.7533 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7999 ZZZ= -1.6213 XYY= 0.0000 XXY= -0.7999 XXZ= -0.8646 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8646 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.6827 YYYY= -9.6827 ZZZZ= -9.6910 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3150 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2276 XXZZ= -3.2772 YYZZ= -3.2772 XXYZ= 0.3150 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.191488423802D+01 E-N=-1.556859838258D+02 KE= 5.602679927113D+01 Symmetry A' KE= 5.340237991178D+01 Symmetry A" KE= 2.624419359353D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.375818 21.961137 2 (A1)--O -0.922453 1.802384 3 (E)--O -0.517344 1.312210 4 (E)--O -0.517344 1.312210 5 (A1)--O -0.318003 1.625459 6 (A1)--V 0.131293 1.009778 7 (E)--V 0.223899 1.015520 8 (E)--V 0.223899 1.015520 9 (E)--V 0.743741 1.657489 10 (E)--V 0.743741 1.657489 11 (A1)--V 0.781401 2.710183 12 (E)--V 0.943953 2.928766 13 (E)--V 0.943953 2.928766 14 (A1)--V 0.954821 2.604930 15 (A1)--V 1.192834 2.045978 16 (E)--V 1.492923 2.415815 17 (E)--V 1.492923 2.415815 18 (A1)--V 1.915341 2.882657 19 (A2)--V 2.167543 2.920320 20 (E)--V 2.313353 3.242063 21 (E)--V 2.313353 3.242063 22 (E)--V 2.435331 3.406934 23 (E)--V 2.435331 3.406934 24 (A1)--V 2.857908 3.715543 25 (E)--V 3.036870 3.933853 26 (E)--V 3.036870 3.933853 27 (A1)--V 3.284385 5.797655 28 (E)--V 3.505288 5.371723 29 (E)--V 3.505288 5.371723 30 (A1)--V 3.983280 8.790370 Total kinetic energy from orbitals= 5.602679927113D+01 Exact polarizability: 9.684 0.000 9.684 0.000 0.000 5.878 Approx polarizability: 9.870 0.000 9.870 0.000 0.000 5.922 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: NH3 Optimisation Storage needed: 2904 in NPA, 3721 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99982 -14.23820 2 N 1 S Val( 2S) 1.52001 -0.61430 3 N 1 S Ryd( 3S) 0.00035 1.27637 4 N 1 S Ryd( 4S) 0.00000 3.79369 5 N 1 px Val( 2p) 1.37790 -0.18856 6 N 1 px Ryd( 3p) 0.00161 0.83881 7 N 1 py Val( 2p) 1.37790 -0.18856 8 N 1 py Ryd( 3p) 0.00161 0.83881 9 N 1 pz Val( 2p) 1.84431 -0.27064 10 N 1 pz Ryd( 3p) 0.00525 0.80025 11 N 1 dxy Ryd( 3d) 0.00018 2.50044 12 N 1 dxz Ryd( 3d) 0.00164 2.35938 13 N 1 dyz Ryd( 3d) 0.00164 2.35938 14 N 1 dx2y2 Ryd( 3d) 0.00018 2.50044 15 N 1 dz2 Ryd( 3d) 0.00190 2.16449 16 H 2 S Val( 1S) 0.61965 0.16531 17 H 2 S Ryd( 2S) 0.00074 0.63206 18 H 2 px Ryd( 2p) 0.00031 2.39935 19 H 2 py Ryd( 2p) 0.00056 3.01821 20 H 2 pz Ryd( 2p) 0.00064 2.47732 21 H 3 S Val( 1S) 0.61965 0.16531 22 H 3 S Ryd( 2S) 0.00074 0.63206 23 H 3 px Ryd( 2p) 0.00050 2.86350 24 H 3 py Ryd( 2p) 0.00037 2.55407 25 H 3 pz Ryd( 2p) 0.00064 2.47732 26 H 4 S Val( 1S) 0.61965 0.16531 27 H 4 S Ryd( 2S) 0.00074 0.63206 28 H 4 px Ryd( 2p) 0.00050 2.86350 29 H 4 py Ryd( 2p) 0.00037 2.55407 30 H 4 pz Ryd( 2p) 0.00064 2.47732 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.13431 1.99982 6.12012 0.01436 8.13431 H 2 0.37810 0.00000 0.61965 0.00225 0.62190 H 3 0.37810 0.00000 0.61965 0.00225 0.62190 H 4 0.37810 0.00000 0.61965 0.00225 0.62190 ======================================================================= * Total * 0.00000 1.99982 7.97907 0.02111 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9912% of 2) Valence 7.97907 ( 99.7384% of 8) Natural Minimal Basis 9.97889 ( 99.7889% of 10) Natural Rydberg Basis 0.02111 ( 0.2111% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.52)2p( 4.60)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 9.99499 0.00501 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99982 ( 99.991% of 2) Valence Lewis 7.99517 ( 99.940% of 8) ================== ============================ Total Lewis 9.99499 ( 99.950% of 10) ----------------------------------------------------- Valence non-Lewis 0.00002 ( 0.000% of 10) Rydberg non-Lewis 0.00499 ( 0.050% of 10) ================== ============================ Total non-Lewis 0.00501 ( 0.050% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99920) BD ( 1) N 1 - H 2 ( 68.98%) 0.8305* N 1 s( 25.48%)p 2.92( 74.43%)d 0.00( 0.09%) 0.0001 0.5048 0.0051 0.0000 0.0000 0.0000 0.8155 0.0278 -0.2801 0.0048 0.0000 0.0000 -0.0282 -0.0093 0.0006 ( 31.02%) 0.5570* H 2 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0001 0.0000 -0.0298 0.0074 2. (1.99920) BD ( 1) N 1 - H 3 ( 68.98%) 0.8305* N 1 s( 25.48%)p 2.92( 74.43%)d 0.00( 0.09%) 0.0001 0.5048 0.0051 0.0000 -0.7062 -0.0241 -0.4077 -0.0139 -0.2801 0.0048 0.0080 0.0244 0.0141 0.0046 0.0006 ( 31.02%) 0.5570* H 3 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0001 0.0258 0.0149 0.0074 3. (1.99920) BD ( 1) N 1 - H 4 ( 68.98%) 0.8305* N 1 s( 25.48%)p 2.92( 74.43%)d 0.00( 0.09%) 0.0001 0.5048 0.0051 0.0000 0.7062 0.0241 -0.4077 -0.0139 -0.2801 0.0048 -0.0080 -0.0244 0.0141 0.0046 0.0006 ( 31.02%) 0.5570* H 4 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0001 -0.0258 0.0149 0.0074 4. (1.99982) CR ( 1) N 1 s(100.00%) 1.0000 -0.0001 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. (1.99755) LP ( 1) N 1 s( 23.52%)p 3.25( 76.39%)d 0.00( 0.10%) 0.0001 0.4848 -0.0110 0.0000 0.0000 0.0000 0.0000 0.0000 0.8725 -0.0508 0.0000 0.0000 0.0000 0.0000 -0.0308 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 3.80( 0.08%)d99.99( 99.90%) 16. (0.00093) RY*( 1) H 2 s( 62.72%)p 0.59( 37.28%) 0.0040 0.7919 0.0000 -0.0141 -0.6104 17. (0.00042) RY*( 2) H 2 s( 36.76%)p 1.72( 63.24%) -0.0018 0.6063 0.0000 0.1366 0.7834 18. (0.00031) 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( 0.62%)p99.99( 99.38%) 20. (0.00093) RY*( 1) H 3 s( 62.72%)p 0.59( 37.28%) 0.0040 0.7919 0.0122 0.0070 -0.6104 21. (0.00042) RY*( 2) H 3 s( 36.76%)p 1.72( 63.24%) -0.0018 0.6063 -0.1183 -0.0683 0.7834 22. (0.00031) 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( 0.62%)p99.99( 99.38%) 24. (0.00093) RY*( 1) H 4 s( 62.72%)p 0.59( 37.28%) 0.0040 0.7919 -0.0122 0.0070 -0.6104 25. (0.00042) RY*( 2) H 4 s( 36.76%)p 1.72( 63.24%) -0.0018 0.6063 0.1183 -0.0683 0.7834 26. (0.00031) 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( 0.62%)p99.99( 99.38%) 28. (0.00001) BD*( 1) N 1 - H 2 ( 31.02%) 0.5570* N 1 s( 25.48%)p 2.92( 74.43%)d 0.00( 0.09%) ( 68.98%) -0.8305* H 2 s( 99.91%)p 0.00( 0.09%) 29. (0.00001) BD*( 1) N 1 - H 3 ( 31.02%) 0.5570* N 1 s( 25.48%)p 2.92( 74.43%)d 0.00( 0.09%) ( 68.98%) -0.8305* H 3 s( 99.91%)p 0.00( 0.09%) 30. (0.00001) BD*( 1) N 1 - H 4 ( 31.02%) 0.5570* N 1 s( 25.48%)p 2.92( 74.43%)d 0.00( 0.09%) ( 68.98%) -0.8305* 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 2 112.4 90.0 108.1 90.0 4.3 -- -- -- 2. BD ( 1) N 1 - H 3 112.4 210.0 108.1 210.0 4.3 -- -- -- 3. BD ( 1) N 1 - H 4 112.4 330.0 108.1 330.0 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 1.05 1.73 0.038 5. LP ( 1) N 1 / 17. RY*( 2) H 2 0.62 2.11 0.032 5. LP ( 1) N 1 / 20. RY*( 1) H 3 1.05 1.73 0.038 5. LP ( 1) N 1 / 21. RY*( 2) H 3 0.62 2.11 0.032 5. LP ( 1) N 1 / 24. RY*( 1) H 4 1.05 1.73 0.038 5. LP ( 1) N 1 / 25. RY*( 2) H 4 0.62 2.11 0.032 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99920 -0.67646 2. BD ( 1) N 1 - H 3 1.99920 -0.67646 3. BD ( 1) N 1 - H 4 1.99920 -0.67646 4. CR ( 1) N 1 1.99982 -14.23785 5. LP ( 1) N 1 1.99755 -0.37747 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.27605 7. RY*( 2) N 1 0.00000 3.79369 8. RY*( 3) N 1 0.00000 0.83635 9. RY*( 4) N 1 0.00000 0.83635 10. RY*( 5) N 1 0.00000 0.80320 11. RY*( 6) N 1 0.00000 2.49825 12. RY*( 7) N 1 0.00000 2.35591 13. RY*( 8) N 1 0.00000 2.35567 14. RY*( 9) N 1 0.00000 2.49850 15. RY*( 10) N 1 0.00000 2.16590 16. RY*( 1) H 2 0.00093 1.35368 17. RY*( 2) H 2 0.00042 1.73458 18. RY*( 3) H 2 0.00031 2.39935 19. RY*( 4) H 2 0.00000 3.03048 20. RY*( 1) H 3 0.00093 1.35368 21. RY*( 2) H 3 0.00042 1.73458 22. RY*( 3) H 3 0.00031 2.39935 23. RY*( 4) H 3 0.00000 3.03048 24. RY*( 1) H 4 0.00093 1.35368 25. RY*( 2) H 4 0.00042 1.73458 26. RY*( 3) H 4 0.00031 2.39935 27. RY*( 4) H 4 0.00000 3.03048 28. BD*( 1) N 1 - H 2 0.00001 0.55970 29. BD*( 1) N 1 - H 3 0.00001 0.55970 30. BD*( 1) N 1 - H 4 0.00001 0.55970 ------------------------------- Total Lewis 9.99499 ( 99.9499%) Valence non-Lewis 0.00002 ( 0.0002%) Rydberg non-Lewis 0.00499 ( 0.0499%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0024 -0.0003 0.0015 67.8549 70.8690 70.8693 Low frequencies --- 1070.9381 1695.0905 1695.0906 Diagonal vibrational polarizability: 0.1496059 0.1496063 3.9111682 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 -- 1070.9381 1695.0905 1695.0906 Red. masses -- 1.1805 1.0652 1.0652 Frc consts -- 0.7977 1.8033 1.8033 IR Inten -- 166.6699 15.9485 15.9485 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 0.14 0.25 3 1 0.18 0.10 -0.53 0.08 -0.39 0.22 0.39 -0.53 -0.13 4 1 -0.18 0.10 -0.53 0.08 0.39 -0.22 -0.39 -0.53 -0.13 4 5 6 A1 E E Frequencies -- 3501.7687 3632.7880 3632.7881 Red. masses -- 1.0268 1.0894 1.0894 Frc consts -- 7.4187 8.4704 8.4704 IR Inten -- 0.1839 0.1152 0.1152 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 -0.76 0.30 3 1 -0.48 -0.27 -0.18 -0.56 -0.34 -0.26 -0.34 -0.17 -0.15 4 1 0.48 -0.27 -0.18 -0.56 0.34 0.26 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 -- 6.09431 6.09431 9.52144 X -0.14142 0.98995 0.00000 Y 0.98995 0.14142 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.21224 14.21224 9.09671 Rotational constants (GHZ): 296.13537 296.13537 189.54490 Zero-point vibrational energy 91086.4 (Joules/Mol) 21.77018 (Kcal/Mol) Vibrational temperatures: 1540.84 2438.85 2438.85 5038.26 5226.77 (Kelvin) 5226.77 Zero-point correction= 0.034693 (Hartree/Particle) Thermal correction to Energy= 0.037558 Thermal correction to Enthalpy= 0.038502 Thermal correction to Gibbs Free Energy= 0.016659 Sum of electronic and zero-point Energies= -56.491669 Sum of electronic and thermal Energies= -56.488804 Sum of electronic and thermal Enthalpies= -56.487860 Sum of electronic and thermal Free Energies= -56.509702 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.568 6.342 45.972 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.450 Vibrational 21.790 0.380 0.080 Q Log10(Q) Ln(Q) Total Bot 0.217388D-07 -7.662765 -17.644168 Total V=0 0.197184D+09 8.294871 19.099645 Vib (Bot) 0.110940D-15 -15.954911 -36.737540 Vib (V=0) 0.100629D+01 0.002724 0.006273 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.709580D+02 1.851001 4.262088 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000440529 2 1 0.000000000 0.000313552 -0.000146843 3 1 0.000271544 -0.000156776 -0.000146843 4 1 -0.000271544 -0.000156776 -0.000146843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440529 RMS 0.000214806 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000345858 RMS 0.000226784 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 0.46022 R2 -0.00236 0.46022 R3 -0.00236 -0.00236 0.46022 A1 0.00818 0.00818 -0.00741 0.05408 A2 0.02020 -0.00180 0.02271 -0.04230 0.13713 A3 -0.00180 0.02020 0.02271 -0.04230 -0.02185 D1 -0.01745 -0.01745 -0.01179 -0.02368 -0.00330 A3 D1 A3 0.13713 D1 -0.00330 0.02976 ITU= 0 Eigenvalues --- 0.04339 0.14938 0.15739 0.46012 0.46417 Eigenvalues --- 0.46430 Angle between quadratic step and forces= 47.57 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00051158 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000034 ClnCor: largest displacement from symmetrization is 1.42D-07 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91976 -0.00035 0.00000 -0.00085 -0.00085 1.91891 R2 1.91976 -0.00035 0.00000 -0.00085 -0.00085 1.91891 R3 1.91976 -0.00035 0.00000 -0.00085 -0.00085 1.91891 A1 1.85638 0.00000 0.00000 0.00067 0.00067 1.85705 A2 1.85638 0.00002 0.00000 0.00067 0.00067 1.85705 A3 1.85638 0.00002 0.00000 0.00067 0.00067 1.85705 D1 -1.97383 -0.00002 0.00000 -0.00136 -0.00136 -1.97519 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000227 0.000300 YES Maximum Displacement 0.001056 0.001800 YES RMS Displacement 0.000512 0.001200 YES Predicted change in Energy=-4.697182D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0159 -DE/DX = -0.0003 ! ! R2 R(1,3) 1.0159 -DE/DX = -0.0003 ! ! R3 R(1,4) 1.0159 -DE/DX = -0.0003 ! ! A1 A(2,1,3) 106.3628 -DE/DX = 0.0 ! ! A2 A(2,1,4) 106.3628 -DE/DX = 0.0 ! ! A3 A(3,1,4) 106.3628 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -113.0923 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-120|Freq|RCAM-B3LYP|6-31G(d,p)|H3N1|JS5515| 14-Mar-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RCAM-B3 LYP/6-31G(d,p) Freq||NH3 Optimisation||0,1|N,0.,0.,-0.0959202876|H,-0. 0000000006,-0.9390729737,0.2916144575|H,-0.8132610509,0.4695364874,0.2 916144575|H,0.8132610515,0.4695364863,0.2916144575||Version=EM64W-G09R evD.01|State=1-A1|HF=-56.5263618|RMSD=4.006e-019|RMSF=2.148e-004|ZeroP oint=0.034693|Thermal=0.0375578|Dipole=0.,0.,0.7270151|DipoleDeriv=-0. 3441103,0.,0.,0.,-0.3441106,0.0000009,0.,0.0000015,-0.6070228,0.167158 3,0.,0.,0.,0.062249,0.0878387,0.,0.1784478,0.2023408,0.0884761,0.04542 74,0.0760709,0.0454272,0.1409309,-0.0439196,0.1545407,-0.0892243,0.202 3409,0.0884761,-0.0454274,-0.0760709,-0.0454272,0.1409309,-0.0439196,- 0.1545407,-0.0892243,0.2023409|Polar=9.6840203,0.,9.6840158,0.,0.00000 42,5.8777757|PG=C03V [C3(N1),3SGV(H1)]|NImag=0||0.65265663,0.,0.652656 81,0.,-0.00000005,0.22547022,-0.06185933,0.,0.,0.06024162,0.,-0.373245 28,0.12142487,0.,0.40778749,0.,0.17938971,-0.07515677,0.,-0.14310442,0 .07452287,-0.29539872,0.13483400,0.10515704,0.00080886,-0.00289671,0.0 0204200,0.32090102,0.13483405,-0.13970579,-0.06071242,0.03421213,-0.01 727111,-0.01814265,-0.15049178,0.14712808,0.15535603,-0.08969484,-0.07 515675,-0.01469100,0.01083975,0.00031695,-0.12393206,0.07155221,0.0745 2287,-0.29539872,-0.13483399,-0.10515704,0.00080886,0.00289671,-0.0020 4200,-0.02631109,-0.01855442,-0.01673300,0.32090102,-0.13483405,-0.139 70579,-0.06071242,-0.03421213,-0.01727111,-0.01814265,0.01855442,0.009 84884,0.00730290,0.15049178,0.14712808,-0.15535603,-0.08969484,-0.0751 5675,0.01469100,0.01083975,0.00031695,0.01673300,0.00730290,0.00031695 ,0.12393206,0.07155221,0.07452287||0.,0.,-0.00044053,0.,-0.00031355,0. 00014684,-0.00027154,0.00015678,0.00014684,0.00027154,0.00015678,0.000 14684|||@ HO! SUCH BUGS AND GOBLINS IN MY LIFE! -- HAMLET, ACT 5, SCENE 2 Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 14 14:46:27 2016.