Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11196. 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 18-Feb-2019 ****************************************** %chk=H:\1styearlab\NH3_optf.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-311g(d,p) pop=(nbo,full) geom=connectivity integral =grid=ultrafine ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; --------------------------- Yuan's new 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: 6-311G(d,p) (5D, 7F) There are 25 symmetry adapted cartesian basis functions of A' symmetry. There are 12 symmetry adapted cartesian basis functions of A" symmetry. There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. 36 basis functions, 56 primitive gaussians, 37 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= 36 RedAO= T EigKep= 4.11D-02 NBF= 24 12 NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 24 12 ExpMin= 1.03D-01 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (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=1110082. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.4618653271 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0162 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.34697 -0.75852 -0.39457 -0.39457 -0.25158 Alpha virt. eigenvalues -- -0.03118 0.05079 0.05079 0.28677 0.28677 Alpha virt. eigenvalues -- 0.31203 0.60235 0.65997 0.65997 0.92172 Alpha virt. eigenvalues -- 1.17830 1.17830 1.34042 1.44474 1.44474 Alpha virt. eigenvalues -- 1.44477 1.63249 1.63249 1.82833 2.27361 Alpha virt. eigenvalues -- 2.27361 2.28062 2.37452 2.37452 2.73075 Alpha virt. eigenvalues -- 2.79052 2.79052 3.74140 4.09728 4.09728 Alpha virt. eigenvalues -- 35.19050 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.34697 -0.75852 -0.39457 -0.39457 -0.25158 1 1 N 1S 0.55754 -0.11554 0.00000 0.00000 -0.03949 2 2S 0.46628 -0.18276 0.00000 0.00000 -0.06335 3 2PX 0.00000 0.00000 0.20278 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.20278 0.00000 5 2PZ -0.00179 -0.03221 0.00000 0.00000 0.25989 6 3S 0.01228 0.52196 0.00000 0.00000 0.18826 7 3PX 0.00000 0.00000 0.29993 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.29993 0.00000 9 3PZ 0.00038 -0.05614 0.00000 0.00000 0.35104 10 4S -0.00558 0.40610 0.00000 0.00000 0.28457 11 4PX 0.00000 0.00000 0.23051 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.23051 0.00000 13 4PZ 0.00035 -0.03044 0.00000 0.00000 0.43765 14 5D 0 -0.00003 -0.00563 0.00000 0.00000 -0.01494 15 5D+1 0.00000 0.00000 -0.01960 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 -0.01960 0.00000 17 5D+2 0.00000 0.00000 0.00000 -0.01137 0.00000 18 5D-2 0.00000 0.00000 -0.01137 0.00000 0.00000 19 2 H 1S 0.00020 0.06269 0.00000 0.15548 -0.05299 20 2S 0.00005 0.07466 0.00000 0.24152 -0.07658 21 3S 0.00073 0.01328 0.00000 0.15943 -0.08065 22 4PX 0.00000 0.00000 0.01145 0.00000 0.00000 23 4PY 0.00019 -0.01672 0.00000 -0.01877 0.00452 24 4PZ -0.00013 0.00477 0.00000 0.00798 0.01526 25 3 H 1S 0.00020 0.06269 -0.13465 -0.07774 -0.05299 26 2S 0.00005 0.07466 -0.20916 -0.12076 -0.07658 27 3S 0.00073 0.01328 -0.13807 -0.07971 -0.08065 28 4PX -0.00017 0.01448 -0.01121 -0.01309 -0.00391 29 4PY -0.00010 0.00836 -0.01309 0.00389 -0.00226 30 4PZ -0.00013 0.00477 -0.00691 -0.00399 0.01526 31 4 H 1S 0.00020 0.06269 0.13465 -0.07774 -0.05299 32 2S 0.00005 0.07466 0.20916 -0.12076 -0.07658 33 3S 0.00073 0.01328 0.13807 -0.07971 -0.08065 34 4PX 0.00017 -0.01448 -0.01121 0.01309 0.00391 35 4PY -0.00010 0.00836 0.01309 0.00389 -0.00226 36 4PZ -0.00013 0.00477 0.00691 -0.00399 0.01526 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- -0.03118 0.05079 0.05079 0.28677 0.28677 1 1 N 1S -0.05592 0.00000 0.00000 0.00000 0.00000 2 2S -0.08831 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.22292 0.00000 -0.07598 0.00000 4 2PY 0.00000 0.00000 -0.22292 0.00000 0.07598 5 2PZ -0.12873 0.00000 0.00000 0.00000 0.00000 6 3S 0.23160 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.27801 0.00000 -0.09738 0.00000 8 3PY 0.00000 0.00000 -0.27801 0.00000 0.09738 9 3PZ -0.17856 0.00000 0.00000 0.00000 0.00000 10 4S 0.87179 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.68646 0.00000 -0.37771 0.00000 12 4PY 0.00000 0.00000 -0.68646 0.00000 0.37771 13 4PZ -0.31117 0.00000 0.00000 0.00000 0.00000 14 5D 0 0.01163 0.00000 0.00000 0.00000 0.00000 15 5D+1 0.00000 -0.00293 0.00000 -0.00919 0.00000 16 5D-1 0.00000 0.00000 0.00293 0.00000 0.00919 17 5D+2 0.00000 0.00000 -0.01305 0.00000 0.02631 18 5D-2 0.00000 0.01305 0.00000 -0.02631 0.00000 19 2 H 1S -0.07637 0.00000 0.09284 0.00000 -0.12016 20 2S -0.14955 0.00000 0.18503 0.00000 -1.20955 21 3S -0.49148 0.00000 1.04887 0.00000 1.33096 22 4PX 0.00000 0.01128 0.00000 -0.04196 0.00000 23 4PY -0.01199 0.00000 0.01972 0.00000 0.01717 24 4PZ -0.00304 0.00000 -0.01087 0.00000 0.00772 25 3 H 1S -0.07637 0.08040 -0.04642 -0.10406 0.06008 26 2S -0.14955 0.16024 -0.09251 -1.04750 0.60477 27 3S -0.49148 0.90834 -0.52443 1.15264 -0.66548 28 4PX 0.01039 -0.01197 0.01342 -0.02336 -0.01073 29 4PY 0.00600 -0.01342 -0.00353 0.01073 0.03576 30 4PZ -0.00304 -0.00941 0.00543 0.00668 -0.00386 31 4 H 1S -0.07637 -0.08040 -0.04642 0.10406 0.06008 32 2S -0.14955 -0.16024 -0.09251 1.04750 0.60477 33 3S -0.49148 -0.90834 -0.52443 -1.15264 -0.66548 34 4PX -0.01039 -0.01197 -0.01342 -0.02336 0.01073 35 4PY 0.00600 0.01342 -0.00353 -0.01073 0.03576 36 4PZ -0.00304 0.00941 0.00543 -0.00668 -0.00386 11 12 13 14 15 (A1)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 0.31203 0.60235 0.65997 0.65997 0.92172 1 1 N 1S 0.03165 0.01669 0.00000 0.00000 0.11789 2 2S 0.05430 0.02774 0.00000 0.00000 0.23935 3 2PX 0.00000 0.00000 0.00000 -0.24902 0.00000 4 2PY 0.00000 0.00000 -0.24902 0.00000 0.00000 5 2PZ 0.06554 -0.26192 0.00000 0.00000 0.02619 6 3S -0.21491 -0.06984 0.00000 0.00000 -1.87518 7 3PX 0.00000 0.00000 0.00000 -0.82177 0.00000 8 3PY 0.00000 0.00000 -0.82177 0.00000 0.00000 9 3PZ 0.10747 -0.83221 0.00000 0.00000 0.03254 10 4S 0.15214 -0.28914 0.00000 0.00000 2.83935 11 4PX 0.00000 0.00000 0.00000 1.71245 0.00000 12 4PY 0.00000 0.00000 1.71245 0.00000 0.00000 13 4PZ 0.17232 1.22313 0.00000 0.00000 -0.37975 14 5D 0 -0.02865 0.00140 0.00000 0.00000 0.05653 15 5D+1 0.00000 0.00000 0.00000 0.00108 0.00000 16 5D-1 0.00000 0.00000 0.00108 0.00000 0.00000 17 5D+2 0.00000 0.00000 0.00724 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00724 0.00000 19 2 H 1S 0.10651 -0.00484 0.06602 0.00000 0.04461 20 2S 0.85351 0.20056 -0.26136 0.00000 -0.49092 21 3S -0.69079 0.04049 -0.78135 0.00000 -0.27685 22 4PX 0.00000 0.00000 0.00000 0.07010 0.00000 23 4PY 0.02170 -0.03228 0.14928 0.00000 0.05808 24 4PZ 0.01466 0.05086 -0.03491 0.00000 -0.11249 25 3 H 1S 0.10651 -0.00484 -0.03301 -0.05717 0.04461 26 2S 0.85351 0.20056 0.13068 0.22634 -0.49092 27 3S -0.69079 0.04049 0.39067 0.67667 -0.27685 28 4PX -0.01879 0.02796 0.03429 0.12949 -0.05030 29 4PY -0.01085 0.01614 0.08990 0.03429 -0.02904 30 4PZ 0.01466 0.05086 0.01746 0.03023 -0.11249 31 4 H 1S 0.10651 -0.00484 -0.03301 0.05717 0.04461 32 2S 0.85351 0.20056 0.13068 -0.22634 -0.49092 33 3S -0.69079 0.04049 0.39067 -0.67667 -0.27685 34 4PX 0.01879 -0.02796 -0.03429 0.12949 0.05030 35 4PY -0.01085 0.01614 0.08990 -0.03429 -0.02904 36 4PZ 0.01466 0.05086 0.01746 -0.03023 -0.11249 16 17 18 19 20 (E)--V (E)--V (A2)--V (E)--V (E)--V Eigenvalues -- 1.17830 1.17830 1.34042 1.44474 1.44474 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00364 0.00000 0.00000 0.00000 -0.10089 4 2PY 0.00000 -0.00364 0.00000 -0.10089 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.06793 0.00000 0.00000 0.00000 -0.33686 8 3PY 0.00000 -0.06793 0.00000 -0.33686 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PX -0.22750 0.00000 0.00000 0.00000 0.58787 12 4PY 0.00000 0.22750 0.00000 0.58787 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 5D+1 -0.24078 0.00000 0.00000 0.00000 -0.07505 16 5D-1 0.00000 0.24078 0.00000 -0.07505 0.00000 17 5D+2 0.00000 -0.18898 0.00000 -0.21735 0.00000 18 5D-2 0.18898 0.00000 0.00000 0.00000 -0.21735 19 2 H 1S 0.00000 0.00502 0.00000 0.09697 0.00000 20 2S 0.00000 -0.11595 0.00000 -0.49544 0.00000 21 3S 0.00000 0.00472 0.00000 0.27371 0.00000 22 4PX 0.38859 0.00000 0.58227 0.00000 -0.47951 23 4PY 0.00000 0.18103 0.00000 -0.56472 0.00000 24 4PZ 0.00000 0.57825 0.00000 -0.20147 0.00000 25 3 H 1S 0.00435 -0.00251 0.00000 -0.04849 -0.08398 26 2S -0.10041 0.05797 0.00000 0.24772 0.42907 27 3S 0.00408 -0.00236 0.00000 -0.13686 -0.23704 28 4PX -0.03862 0.24665 -0.29114 -0.03690 -0.54342 29 4PY -0.24665 -0.24618 0.50426 -0.50081 -0.03690 30 4PZ 0.50078 -0.28912 0.00000 0.10073 0.17447 31 4 H 1S -0.00435 -0.00251 0.00000 -0.04849 0.08398 32 2S 0.10041 0.05797 0.00000 0.24772 -0.42907 33 3S -0.00408 -0.00236 0.00000 -0.13686 0.23704 34 4PX -0.03862 -0.24665 -0.29114 0.03690 -0.54342 35 4PY 0.24665 -0.24618 -0.50426 -0.50081 0.03690 36 4PZ -0.50078 -0.28912 0.00000 0.10073 -0.17447 21 22 23 24 25 (A1)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 1.44477 1.63249 1.63249 1.82833 2.27361 1 1 N 1S -0.03677 0.00000 0.00000 -0.00704 0.00000 2 2S -0.06880 0.00000 0.00000 0.00111 0.00000 3 2PX 0.00000 0.00000 0.11791 0.00000 0.00000 4 2PY 0.00000 0.11791 0.00000 0.00000 0.01572 5 2PZ -0.02324 0.00000 0.00000 -0.09194 0.00000 6 3S 0.43243 0.00000 0.00000 -0.33692 0.00000 7 3PX 0.00000 0.00000 0.01182 0.00000 0.00000 8 3PY 0.00000 0.01182 0.00000 0.00000 0.14575 9 3PZ -0.21895 0.00000 0.00000 0.06506 0.00000 10 4S -0.34401 0.00000 0.00000 1.21234 0.00000 11 4PX 0.00000 0.00000 0.70339 0.00000 0.00000 12 4PY 0.00000 0.70339 0.00000 0.00000 -0.16800 13 4PZ 0.58478 0.00000 0.00000 -0.55157 0.00000 14 5D 0 0.30819 0.00000 0.00000 0.27311 0.00000 15 5D+1 0.00000 0.00000 0.26435 0.00000 0.00000 16 5D-1 0.00000 0.26435 0.00000 0.00000 0.72557 17 5D+2 0.00000 0.14660 0.00000 0.00000 -0.53805 18 5D-2 0.00000 0.00000 0.14660 0.00000 0.00000 19 2 H 1S -0.02984 -0.25459 0.00000 -0.39347 0.49495 20 2S 0.26486 0.10626 0.00000 0.17633 -0.57415 21 3S -0.08521 -0.45124 0.00000 -0.30520 0.31356 22 4PX 0.00000 0.00000 -0.51077 0.00000 0.00000 23 4PY 0.07073 0.39772 0.00000 0.55490 -0.03930 24 4PZ -0.52928 -0.50893 0.00000 0.18484 -0.27095 25 3 H 1S -0.02984 0.12730 0.22049 -0.39347 -0.24747 26 2S 0.26486 -0.05313 -0.09202 0.17633 0.28708 27 3S -0.08521 0.22562 0.39079 -0.30520 -0.15678 28 4PX -0.06126 0.39339 0.17059 -0.48056 -0.15491 29 4PY -0.03537 -0.28365 0.39339 -0.27745 0.22901 30 4PZ -0.52928 0.25446 0.44075 0.18484 0.13547 31 4 H 1S -0.02984 0.12730 -0.22049 -0.39347 -0.24747 32 2S 0.26486 -0.05313 0.09202 0.17633 0.28708 33 3S -0.08521 0.22562 -0.39079 -0.30520 -0.15678 34 4PX 0.06126 -0.39339 0.17059 0.48056 0.15491 35 4PY -0.03537 -0.28365 -0.39339 -0.27745 0.22901 36 4PZ -0.52928 0.25446 -0.44075 0.18484 0.13547 26 27 28 29 30 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.27361 2.28062 2.37452 2.37452 2.73075 1 1 N 1S 0.00000 0.01059 0.00000 0.00000 -0.02506 2 2S 0.00000 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0.00015 0.00004 25 3 H 1S -0.00002 -0.00002 0.00083 0.00028 0.00020 26 2S -0.00039 -0.00067 0.00592 0.00197 0.00127 27 3S 0.00022 0.00036 0.00200 0.00067 0.00062 28 4PX -0.00007 -0.00011 0.00035 0.00030 0.00012 29 4PY -0.00002 -0.00004 0.00030 -0.00002 0.00004 30 4PZ -0.00002 -0.00003 0.00011 0.00004 0.00004 31 4 H 1S -0.00002 -0.00002 0.00083 0.00028 0.00020 32 2S -0.00039 -0.00067 0.00592 0.00197 0.00127 33 3S 0.00022 0.00036 0.00200 0.00067 0.00062 34 4PX -0.00007 -0.00011 0.00035 0.00030 0.00012 35 4PY -0.00002 -0.00004 0.00030 -0.00002 0.00004 36 4PZ -0.00002 -0.00003 0.00011 0.00004 0.00004 6 7 8 9 10 6 3S 0.61606 7 3PX 0.00000 0.17992 8 3PY 0.00000 0.00000 0.17992 9 3PZ 0.00000 0.00000 0.00000 0.25276 10 4S 0.40715 0.00000 0.00000 0.00000 0.49186 11 4PX 0.00000 0.08884 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.08884 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.19960 0.00000 14 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 0.00287 0.00000 0.01440 0.00242 0.00406 20 2S 0.01172 0.00000 0.04274 0.00648 0.00771 21 3S -0.00532 0.00000 0.01544 0.00332 -0.02146 22 4PX 0.00000 0.00079 0.00000 0.00000 0.00000 23 4PY 0.00347 0.00000 0.00368 0.00079 0.00265 24 4PZ 0.00084 0.00000 0.00075 0.00061 0.00107 25 3 H 1S 0.00287 0.01080 0.00360 0.00242 0.00406 26 2S 0.01172 0.03205 0.01068 0.00648 0.00771 27 3S -0.00532 0.01158 0.00386 0.00332 -0.02146 28 4PX 0.00260 0.00146 0.00150 0.00059 0.00198 29 4PY 0.00087 0.00150 0.00001 0.00020 0.00066 30 4PZ 0.00084 0.00056 0.00019 0.00061 0.00107 31 4 H 1S 0.00287 0.01080 0.00360 0.00242 0.00406 32 2S 0.01172 0.03205 0.01068 0.00648 0.00771 33 3S -0.00532 0.01158 0.00386 0.00332 -0.02146 34 4PX 0.00260 0.00146 0.00150 0.00059 0.00198 35 4PY 0.00087 0.00150 0.00001 0.00020 0.00066 36 4PZ 0.00084 0.00056 0.00019 0.00061 0.00107 11 12 13 14 15 11 4PX 0.10627 12 4PY 0.00000 0.10627 13 4PZ 0.00000 0.00000 0.38493 14 5D 0 0.00000 0.00000 0.00000 0.00051 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00077 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 0.00000 0.02507 0.00621 -0.00005 0.00000 20 2S 0.00000 0.06468 0.01470 -0.00008 0.00000 21 3S 0.00000 0.03154 0.01083 -0.00003 0.00000 22 4PX 0.00122 0.00000 0.00000 0.00000 0.00003 23 4PY 0.00000 0.00140 0.00069 0.00000 0.00000 24 4PZ 0.00000 0.00051 0.00238 0.00006 0.00000 25 3 H 1S 0.01880 0.00627 0.00621 -0.00005 0.00041 26 2S 0.04851 0.01617 0.01470 -0.00008 0.00066 27 3S 0.02365 0.00788 0.01083 -0.00003 0.00009 28 4PX 0.00033 0.00103 0.00052 0.00000 0.00006 29 4PY 0.00103 0.00024 0.00017 0.00000 0.00006 30 4PZ 0.00038 0.00013 0.00238 0.00006 -0.00002 31 4 H 1S 0.01880 0.00627 0.00621 -0.00005 0.00041 32 2S 0.04851 0.01617 0.01470 -0.00008 0.00066 33 3S 0.02365 0.00788 0.01083 -0.00003 0.00009 34 4PX 0.00033 0.00103 0.00052 0.00000 0.00006 35 4PY 0.00103 0.00024 0.00017 0.00000 0.00006 36 4PZ 0.00038 0.00013 0.00238 0.00006 -0.00002 16 17 18 19 20 16 5D-1 0.00077 17 5D+2 0.00000 0.00026 18 5D-2 0.00000 0.00000 0.00026 19 2 H 1S 0.00054 0.00045 0.00000 0.06182 20 2S 0.00088 0.00072 0.00000 0.06539 0.13954 21 3S 0.00012 0.00010 0.00000 0.02234 0.07207 22 4PX 0.00000 0.00000 -0.00004 0.00000 0.00000 23 4PY 0.00015 0.00008 0.00000 0.00000 0.00000 24 4PZ -0.00002 0.00002 0.00000 0.00000 0.00000 25 3 H 1S 0.00014 0.00011 0.00034 0.00000 -0.00022 26 2S 0.00022 0.00018 0.00054 -0.00022 -0.00258 27 3S 0.00003 0.00002 0.00007 -0.00118 -0.00542 28 4PX 0.00006 0.00000 0.00005 0.00000 -0.00009 29 4PY 0.00000 -0.00002 0.00000 0.00000 0.00014 30 4PZ -0.00001 0.00001 0.00002 0.00000 0.00000 31 4 H 1S 0.00014 0.00011 0.00034 0.00000 -0.00022 32 2S 0.00022 0.00018 0.00054 -0.00022 -0.00258 33 3S 0.00003 0.00002 0.00007 -0.00118 -0.00542 34 4PX 0.00006 0.00000 0.00005 0.00000 -0.00009 35 4PY 0.00000 -0.00002 0.00000 0.00000 0.00014 36 4PZ -0.00001 0.00001 0.00002 0.00000 0.00000 21 22 23 24 25 21 3S 0.06420 22 4PX 0.00000 0.00026 23 4PY 0.00000 0.00000 0.00130 24 4PZ 0.00000 0.00000 0.00000 0.00064 25 3 H 1S -0.00118 0.00000 0.00000 0.00000 0.06182 26 2S -0.00542 0.00011 -0.00006 0.00000 0.06539 27 3S -0.00527 0.00016 -0.00016 0.00000 0.02234 28 4PX -0.00016 0.00000 0.00000 0.00000 0.00000 29 4PY 0.00016 0.00000 0.00001 0.00000 0.00000 30 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 4 H 1S -0.00118 0.00000 0.00000 0.00000 0.00000 32 2S -0.00542 0.00011 -0.00006 0.00000 -0.00022 33 3S -0.00527 0.00016 -0.00016 0.00000 -0.00118 34 4PX -0.00016 0.00000 0.00000 0.00000 0.00000 35 4PY 0.00016 0.00000 0.00001 0.00000 0.00000 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 2S 0.13954 27 3S 0.07207 0.06420 28 4PX 0.00000 0.00000 0.00104 29 4PY 0.00000 0.00000 0.00000 0.00052 30 4PZ 0.00000 0.00000 0.00000 0.00000 0.00064 31 4 H 1S -0.00022 -0.00118 0.00000 0.00000 0.00000 32 2S -0.00258 -0.00542 0.00006 0.00000 0.00000 33 3S -0.00542 -0.00527 0.00000 0.00000 0.00000 34 4PX 0.00006 0.00000 0.00001 0.00000 0.00000 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4 H 1S 0.06182 32 2S 0.06539 0.13954 33 3S 0.02234 0.07207 0.06420 34 4PX 0.00000 0.00000 0.00000 0.00104 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00052 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 36 4PZ 0.00064 Gross orbital populations: 1 1 1 N 1S 1.09533 2 2S 0.89659 3 2PX 0.19641 4 2PY 0.19641 5 2PZ 0.30755 6 3S 0.93853 7 3PX 0.46087 8 3PY 0.46087 9 3PZ 0.60857 10 4S 0.82758 11 4PX 0.40135 12 4PY 0.40135 13 4PZ 0.73710 14 5D 0 0.00024 15 5D+1 0.00331 16 5D-1 0.00331 17 5D+2 0.00226 18 5D-2 0.00226 19 2 H 1S 0.20399 20 2S 0.41831 21 3S 0.17327 22 4PX 0.00293 23 4PY 0.01456 24 4PZ 0.00699 25 3 H 1S 0.20399 26 2S 0.41831 27 3S 0.17327 28 4PX 0.01165 29 4PY 0.00584 30 4PZ 0.00699 31 4 H 1S 0.20399 32 2S 0.41831 33 3S 0.17327 34 4PX 0.01165 35 4PY 0.00584 36 4PZ 0.00699 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.713563 0.275431 0.275431 0.275431 2 H 0.275431 0.587368 -0.021375 -0.021375 3 H 0.275431 -0.021375 0.587368 -0.021375 4 H 0.275431 -0.021375 -0.021375 0.587368 Mulliken charges: 1 1 N -0.539856 2 H 0.179952 3 H 0.179952 4 H 0.179952 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 33.9481 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3956 Tot= 1.3956 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2053 YY= -6.2053 ZZ= -9.7103 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1684 YY= 1.1684 ZZ= -2.3367 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.7973 ZZZ= -0.3910 XYY= 0.0000 XXY= -1.7973 XXZ= -0.7895 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.7895 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.4045 YYYY= -15.4045 ZZZZ= -12.1443 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.6919 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.1348 XXZZ= -4.9271 YYZZ= -4.9271 XXYZ= 0.6919 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.296063662912D+00 E-N=-1.502639640969D+02 KE= 5.556448900020D+01 Symmetry A' KE= 5.333329016500D+01 Symmetry A" KE= 2.231198835200D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.346974 22.072165 2 (A1)--O -0.758518 1.873451 3 (E)--O -0.394567 1.115599 4 (E)--O -0.394567 1.115599 5 (A1)--O -0.251584 1.605430 6 (A1)--V -0.031177 1.030665 7 (E)--V 0.050791 1.145516 8 (E)--V 0.050791 1.145516 9 (E)--V 0.286774 0.865680 10 (E)--V 0.286774 0.865680 11 (A1)--V 0.312028 1.094664 12 (A1)--V 0.602354 2.047615 13 (E)--V 0.659968 1.974015 14 (E)--V 0.659968 1.974015 15 (A1)--V 0.921716 3.130870 16 (E)--V 1.178295 1.859600 17 (E)--V 1.178295 1.859600 18 (A2)--V 1.340423 1.941496 19 (E)--V 1.444735 2.237090 20 (E)--V 1.444735 2.237090 21 (A1)--V 1.444771 2.292209 22 (E)--V 1.632487 2.484775 23 (E)--V 1.632487 2.484775 24 (A1)--V 1.828326 2.804311 25 (E)--V 2.273609 3.500991 26 (E)--V 2.273609 3.500991 27 (A1)--V 2.280620 3.707742 28 (E)--V 2.374520 3.921367 29 (E)--V 2.374520 3.921367 30 (A1)--V 2.730747 4.096431 31 (E)--V 2.790521 4.483729 32 (E)--V 2.790521 4.483729 33 (A1)--V 3.741401 8.669690 34 (E)--V 4.097283 8.754041 35 (E)--V 4.097283 8.754041 36 (A1)--V 35.190499 88.987295 Total kinetic energy from orbitals= 5.556448900020D+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: Yuan's new NH3 optimisation Storage needed: 4116 in NPA, 5326 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99989 -14.26302 2 N 1 S Val( 2S) 1.73069 -0.67829 3 N 1 S Ryd( 3S) 0.00024 1.00984 4 N 1 S Ryd( 4S) 0.00000 35.17742 5 N 1 px Val( 2p) 1.29436 -0.20757 6 N 1 px Ryd( 3p) 0.00004 1.12735 7 N 1 px Ryd( 4p) 0.00000 3.38560 8 N 1 py Val( 2p) 1.29436 -0.20757 9 N 1 py Ryd( 3p) 0.00004 1.12735 10 N 1 py Ryd( 4p) 0.00000 3.38560 11 N 1 pz Val( 2p) 1.71855 -0.21896 12 N 1 pz Ryd( 3p) 0.00014 1.16543 13 N 1 pz Ryd( 4p) 0.00003 3.13261 14 N 1 dxy Ryd( 3d) 0.00028 2.34416 15 N 1 dxz Ryd( 3d) 0.00091 2.22602 16 N 1 dyz Ryd( 3d) 0.00091 2.22602 17 N 1 dx2y2 Ryd( 3d) 0.00028 2.34416 18 N 1 dz2 Ryd( 3d) 0.00111 2.18623 19 H 2 S Val( 1S) 0.64858 -0.08233 20 H 2 S Ryd( 2S) 0.00260 0.37729 21 H 2 S Ryd( 3S) 0.00008 2.19156 22 H 2 px Ryd( 2p) 0.00021 1.48205 23 H 2 py Ryd( 2p) 0.00060 2.04105 24 H 2 pz Ryd( 2p) 0.00065 1.50074 25 H 3 S Val( 1S) 0.64858 -0.08233 26 H 3 S Ryd( 2S) 0.00260 0.37729 27 H 3 S Ryd( 3S) 0.00008 2.19156 28 H 3 px Ryd( 2p) 0.00050 1.90130 29 H 3 py Ryd( 2p) 0.00031 1.62180 30 H 3 pz Ryd( 2p) 0.00065 1.50074 31 H 4 S Val( 1S) 0.64858 -0.08233 32 H 4 S Ryd( 2S) 0.00260 0.37729 33 H 4 S Ryd( 3S) 0.00008 2.19156 34 H 4 px Ryd( 2p) 0.00050 1.90130 35 H 4 py Ryd( 2p) 0.00031 1.62180 36 H 4 pz Ryd( 2p) 0.00065 1.50074 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.04184 1.99989 6.03796 0.00399 8.04184 H 2 0.34728 0.00000 0.64858 0.00414 0.65272 H 3 0.34728 0.00000 0.64858 0.00414 0.65272 H 4 0.34728 0.00000 0.64858 0.00414 0.65272 ======================================================================= * Total * 0.00000 1.99989 7.98372 0.01640 10.00000 Natural Population -------------------------------------------------------- Core 1.99989 ( 99.9943% of 2) Valence 7.98372 ( 99.7964% of 8) Natural Minimal Basis 9.98360 ( 99.8360% of 10) Natural Rydberg Basis 0.01640 ( 0.1640% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.73)2p( 4.31) H 2 1S( 0.65) H 3 1S( 0.65) H 4 1S( 0.65) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.97880 0.02120 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99989 ( 99.994% of 2) Valence Lewis 7.97892 ( 99.736% of 8) ================== ============================ Total Lewis 9.97880 ( 99.788% of 10) ----------------------------------------------------- Valence non-Lewis 0.01052 ( 0.105% of 10) Rydberg non-Lewis 0.01068 ( 0.107% of 10) ================== ============================ Total non-Lewis 0.02120 ( 0.212% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99595) BD ( 1) N 1 - H 2 ( 67.59%) 0.8222* N 1 s( 16.29%)p 5.14( 83.65%)d 0.00( 0.06%) 0.0000 0.4035 0.0057 0.0000 0.0000 0.0000 0.0000 0.8161 -0.0048 -0.0003 -0.4128 -0.0043 0.0017 0.0000 0.0000 -0.0216 -0.0121 -0.0005 ( 32.41%) 0.5693* H 2 s( 99.92%)p 0.00( 0.08%) 0.9996 -0.0019 -0.0011 0.0000 -0.0290 0.0022 2. (1.99595) BD ( 1) N 1 - H 3 ( 67.59%) 0.8222* N 1 s( 16.29%)p 5.14( 83.65%)d 0.00( 0.06%) 0.0000 -0.4035 -0.0057 0.0000 0.7068 -0.0041 -0.0002 0.4081 -0.0024 -0.0001 0.4128 0.0043 -0.0017 -0.0105 -0.0187 -0.0108 -0.0060 0.0005 ( 32.41%) 0.5693* H 3 s( 99.92%)p 0.00( 0.08%) -0.9996 0.0019 0.0011 -0.0251 -0.0145 -0.0022 3. (1.99595) BD ( 1) N 1 - H 4 ( 67.59%) 0.8222* N 1 s( 16.29%)p 5.14( 83.65%)d 0.00( 0.06%) 0.0000 0.4035 0.0057 0.0000 0.7068 -0.0041 -0.0002 -0.4081 0.0024 0.0001 -0.4128 -0.0043 0.0017 -0.0105 -0.0187 0.0108 0.0060 -0.0005 ( 32.41%) 0.5693* H 4 s( 99.92%)p 0.00( 0.08%) 0.9996 -0.0019 -0.0011 -0.0251 0.0145 0.0022 4. (1.99989) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 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 0.0000 5. (1.99108) LP ( 1) N 1 s( 51.12%)p 0.96( 48.83%)d 0.00( 0.06%) 0.0001 0.7149 -0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6987 0.0052 0.0029 0.0000 0.0000 0.0000 0.0000 -0.0236 6. (0.00000) RY*( 1) N 1 s( 99.99%)p 0.00( 0.01%)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%) 10. (0.00000) 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(100.00%) 12. (0.00001) RY*( 7) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 15. (0.00000) RY*(10) N 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 16. (0.00000) RY*(11) N 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 17. (0.00000) RY*(12) N 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 18. (0.00000) RY*(13) N 1 s( 0.03%)p 0.83( 0.03%)d99.99( 99.94%) 19. (0.00303) RY*( 1) H 2 s( 84.75%)p 0.18( 15.25%) 0.0023 0.9205 -0.0147 0.0000 -0.0091 -0.3904 20. (0.00030) RY*( 2) H 2 s( 32.63%)p 2.07( 67.37%) -0.0091 0.3294 0.4665 0.0000 -0.2954 0.7658 21. (0.00021) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 22. (0.00002) RY*( 4) H 2 s( 77.57%)p 0.29( 22.43%) 23. (0.00000) RY*( 5) H 2 s( 5.15%)p18.43( 94.85%) 24. (0.00303) RY*( 1) H 3 s( 84.75%)p 0.18( 15.25%) 0.0023 0.9205 -0.0147 0.0078 0.0045 -0.3904 25. (0.00030) RY*( 2) H 3 s( 32.63%)p 2.07( 67.37%) -0.0091 0.3294 0.4665 0.2558 0.1477 0.7658 26. (0.00021) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.5000 0.8660 0.0000 27. (0.00002) RY*( 4) H 3 s( 77.57%)p 0.29( 22.43%) 28. (0.00000) RY*( 5) H 3 s( 5.15%)p18.43( 94.85%) 29. (0.00303) RY*( 1) H 4 s( 84.75%)p 0.18( 15.25%) 0.0023 0.9205 -0.0147 -0.0078 0.0045 -0.3904 30. (0.00030) RY*( 2) H 4 s( 32.63%)p 2.07( 67.37%) -0.0091 0.3294 0.4665 -0.2558 0.1477 0.7658 31. (0.00021) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.5000 0.8660 0.0000 32. (0.00002) RY*( 4) H 4 s( 77.57%)p 0.29( 22.43%) 33. (0.00000) RY*( 5) H 4 s( 5.15%)p18.43( 94.85%) 34. (0.00351) BD*( 1) N 1 - H 2 ( 32.41%) 0.5693* N 1 s( 16.29%)p 5.14( 83.65%)d 0.00( 0.06%) 0.0000 -0.4035 -0.0057 0.0000 0.0000 0.0000 0.0000 -0.8161 0.0048 0.0003 0.4128 0.0043 -0.0017 0.0000 0.0000 0.0216 0.0121 0.0005 ( 67.59%) -0.8222* H 2 s( 99.92%)p 0.00( 0.08%) -0.9996 0.0019 0.0011 0.0000 0.0290 -0.0022 35. (0.00351) BD*( 1) N 1 - H 3 ( 32.41%) 0.5693* N 1 s( 16.29%)p 5.14( 83.65%)d 0.00( 0.06%) 0.0000 0.4035 0.0057 0.0000 -0.7068 0.0041 0.0002 -0.4081 0.0024 0.0001 -0.4128 -0.0043 0.0017 0.0105 0.0187 0.0108 0.0060 -0.0005 ( 67.59%) -0.8222* H 3 s( 99.92%)p 0.00( 0.08%) 0.9996 -0.0019 -0.0011 0.0251 0.0145 0.0022 36. (0.00351) BD*( 1) N 1 - H 4 ( 32.41%) 0.5693* N 1 s( 16.29%)p 5.14( 83.65%)d 0.00( 0.06%) 0.0000 -0.4035 -0.0057 0.0000 -0.7068 0.0041 0.0002 0.4081 -0.0024 -0.0001 0.4128 0.0043 -0.0017 0.0105 0.0187 -0.0108 -0.0060 0.0005 ( 67.59%) -0.8222* H 4 s( 99.92%)p 0.00( 0.08%) -0.9996 0.0019 0.0011 0.0251 -0.0145 -0.0022 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 90.0 117.1 90.0 7.7 -- -- -- 2. BD ( 1) N 1 - H 3 109.5 210.0 117.1 210.0 7.7 -- -- -- 3. BD ( 1) N 1 - H 4 109.5 330.0 117.1 330.0 7.7 -- -- -- 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 / 35. BD*( 1) N 1 - H 3 0.80 0.59 0.019 1. BD ( 1) N 1 - H 2 / 36. BD*( 1) N 1 - H 4 0.80 0.59 0.019 2. BD ( 1) N 1 - H 3 / 34. BD*( 1) N 1 - H 2 0.80 0.59 0.019 2. BD ( 1) N 1 - H 3 / 36. BD*( 1) N 1 - H 4 0.80 0.59 0.019 3. BD ( 1) N 1 - H 4 / 34. BD*( 1) N 1 - H 2 0.80 0.59 0.019 3. BD ( 1) N 1 - H 4 / 35. BD*( 1) N 1 - H 3 0.80 0.59 0.019 5. LP ( 1) N 1 / 19. RY*( 1) H 2 1.66 0.97 0.036 5. LP ( 1) N 1 / 24. RY*( 1) H 3 1.66 0.97 0.036 5. LP ( 1) N 1 / 29. RY*( 1) H 4 1.66 0.97 0.036 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99595 -0.47843 35(g),36(g) 2. BD ( 1) N 1 - H 3 1.99595 -0.47843 34(g),36(g) 3. BD ( 1) N 1 - H 4 1.99595 -0.47843 34(g),35(g) 4. CR ( 1) N 1 1.99989 -14.26283 5. LP ( 1) N 1 1.99108 -0.43802 19(v),24(v),29(v) 6. RY*( 1) N 1 0.00000 1.00934 7. RY*( 2) N 1 0.00000 35.17742 8. RY*( 3) N 1 0.00000 1.12686 9. RY*( 4) N 1 0.00000 3.38563 10. RY*( 5) N 1 0.00000 1.12686 11. RY*( 6) N 1 0.00000 3.38563 12. RY*( 7) N 1 0.00001 1.16574 13. RY*( 8) N 1 0.00000 3.13278 14. RY*( 9) N 1 0.00000 2.34343 15. RY*( 10) N 1 0.00000 2.22623 16. RY*( 11) N 1 0.00000 2.22608 17. RY*( 12) N 1 0.00000 2.34358 18. RY*( 13) N 1 0.00000 2.18696 19. RY*( 1) H 2 0.00303 0.53181 20. RY*( 2) H 2 0.00030 1.66969 21. RY*( 3) H 2 0.00021 1.48205 22. RY*( 4) H 2 0.00002 1.87414 23. RY*( 5) H 2 0.00000 2.03234 24. RY*( 1) H 3 0.00303 0.53181 25. RY*( 2) H 3 0.00030 1.66969 26. RY*( 3) H 3 0.00021 1.48205 27. RY*( 4) H 3 0.00002 1.87414 28. RY*( 5) H 3 0.00000 2.03234 29. RY*( 1) H 4 0.00303 0.53181 30. RY*( 2) H 4 0.00030 1.66969 31. RY*( 3) H 4 0.00021 1.48205 32. RY*( 4) H 4 0.00002 1.87414 33. RY*( 5) H 4 0.00000 2.03234 34. BD*( 1) N 1 - H 2 0.00351 0.10765 35. BD*( 1) N 1 - H 3 0.00351 0.10765 36. BD*( 1) N 1 - H 4 0.00351 0.10765 ------------------------------- Total Lewis 9.97880 ( 99.7880%) Valence non-Lewis 0.01052 ( 0.1052%) Rydberg non-Lewis 0.01068 ( 0.1068%) ------------------------------- 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 0.058574368 2 1 0.000000000 0.101097667 -0.019524789 3 1 0.087553148 -0.050548833 -0.019524789 4 1 -0.087553148 -0.050548833 -0.019524789 ------------------------------------------------------------------- Cartesian Forces: Max 0.101097667 RMS 0.054188578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.101824058 RMS 0.068381929 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=-1.12870233D-01 EMin= 5.08230639D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.494 Iteration 1 RMS(Cart)= 0.12544583 RMS(Int)= 0.00336921 Iteration 2 RMS(Cart)= 0.00228813 RMS(Int)= 0.00165415 Iteration 3 RMS(Cart)= 0.00001608 RMS(Int)= 0.00165409 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00165409 ClnCor: largest displacement from symmetrization is 1.25D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45664 -0.10182 0.00000 -0.16846 -0.16505 2.29160 R2 2.45664 -0.10182 0.00000 -0.16846 -0.16505 2.29160 R3 2.45664 -0.10182 0.00000 -0.16846 -0.16505 2.29160 A1 1.91063 -0.00289 0.00000 -0.02386 -0.03934 1.87129 A2 1.91063 -0.02023 0.00000 -0.04596 -0.03934 1.87129 A3 1.91063 -0.02023 0.00000 -0.04596 -0.03934 1.87129 D1 -2.09440 0.02831 0.00000 0.08552 0.08967 -2.00473 Item Value Threshold Converged? Maximum Force 0.101824 0.000450 NO RMS Force 0.068382 0.000300 NO Maximum Displacement 0.186076 0.001800 NO RMS Displacement 0.122118 0.001200 NO Predicted change in Energy=-4.668050D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.140757 2 1 0 0.000000 -1.127185 0.306456 3 1 0 -0.976170 0.563592 0.306456 4 1 0 0.976170 0.563592 0.306456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.212660 0.000000 3 H 1.212660 1.952341 0.000000 4 H 1.212660 1.952341 1.952341 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 0.134164 2 1 0 0.000000 1.127185 -0.313049 3 1 0 -0.976170 -0.563592 -0.313049 4 1 0 0.976170 -0.563592 -0.313049 --------------------------------------------------------------------- Rotational constants (GHZ): 209.0029782 209.0029782 131.5590506 Standard basis: 6-311G(d,p) (5D, 7F) There are 25 symmetry adapted cartesian basis functions of A' symmetry. There are 12 symmetry adapted cartesian basis functions of A" symmetry. There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.9770627053 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= 36 RedAO= T EigKep= 2.86D-02 NBF= 24 12 NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 24 12 Initial guess from the checkpoint file: "H:\1styearlab\NH3_optf.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) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.03D-01 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1110082. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5134435950 A.U. after 10 cycles NFock= 10 Conv=0.61D-09 -V/T= 2.0139 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 0.069114523 2 1 0.000000000 0.087779080 -0.023038174 3 1 0.076018913 -0.043889540 -0.023038174 4 1 -0.076018913 -0.043889540 -0.023038174 ------------------------------------------------------------------- Cartesian Forces: Max 0.087779080 RMS 0.049568631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090088057 RMS 0.059885114 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= -5.16D-02 DEPred=-4.67D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 5.0454D-01 9.2176D-01 Trust test= 1.10D+00 RLast= 3.07D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14610 R2 -0.03990 0.14610 R3 -0.03990 -0.03990 0.14610 A1 -0.01216 -0.01216 -0.01216 0.15752 A2 -0.00316 -0.00316 -0.00316 -0.00251 0.16169 A3 -0.00316 -0.00316 -0.00316 -0.00251 0.00169 D1 -0.01695 -0.01695 -0.01695 0.00013 -0.00802 A3 D1 A3 0.16169 D1 -0.00802 0.01801 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)= 0.16608342 RMS(Int)= 0.09068997 Iteration 2 RMS(Cart)= 0.07986039 RMS(Int)= 0.00781805 Iteration 3 RMS(Cart)= 0.00063879 RMS(Int)= 0.00778691 Iteration 4 RMS(Cart)= 0.00001190 RMS(Int)= 0.00778690 Iteration 5 RMS(Cart)= 0.00000022 RMS(Int)= 0.00778690 ClnCor: largest displacement from symmetrization is 6.01D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29160 -0.09009 -0.33010 0.00000 -0.33162 1.95998 R2 2.29160 -0.09009 -0.33010 0.00000 -0.33162 1.95998 R3 2.29160 -0.09009 -0.33010 0.00000 -0.33162 1.95998 A1 1.87129 -0.00292 -0.07868 0.00000 -0.08694 1.78435 A2 1.87129 -0.01475 -0.07868 0.00000 -0.08694 1.78435 A3 1.87129 -0.01475 -0.07868 0.00000 -0.08694 1.78435 D1 -2.00473 0.01768 0.17933 0.00000 0.16165 -1.84308 Item Value Threshold Converged? Maximum Force 0.090088 0.000450 NO RMS Force 0.059885 0.000300 NO Maximum Displacement 0.368313 0.001800 NO RMS Displacement 0.241160 0.001200 NO Predicted change in Energy=-8.098514D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.146027 2 1 0 0.000000 -0.932281 0.308490 3 1 0 -0.807379 0.466141 0.308490 4 1 0 0.807379 0.466141 0.308490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.037176 0.000000 3 H 1.037176 1.614759 0.000000 4 H 1.037176 1.614759 1.614759 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 0.136355 2 1 0 0.000000 0.932281 -0.318162 3 1 0 -0.807379 -0.466141 -0.318162 4 1 0 0.807379 -0.466141 -0.318162 --------------------------------------------------------------------- Rotational constants (GHZ): 276.5232614 276.5232614 192.3165544 Standard basis: 6-311G(d,p) (5D, 7F) There are 25 symmetry adapted cartesian basis functions of A' symmetry. There are 12 symmetry adapted cartesian basis functions of A" symmetry. There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.6975373803 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= 36 RedAO= T EigKep= 1.09D-02 NBF= 24 12 NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 24 12 Initial guess from the checkpoint file: "H:\1styearlab\NH3_optf.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) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.03D-01 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1110082. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5745368046 A.U. after 10 cycles NFock= 10 Conv=0.58D-09 -V/T= 2.0045 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 0.027330157 2 1 0.000000000 0.009228912 -0.009110052 3 1 0.007992472 -0.004614456 -0.009110052 4 1 -0.007992472 -0.004614456 -0.009110052 ------------------------------------------------------------------- Cartesian Forces: Max 0.027330157 RMS 0.010212064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012287805 RMS 0.008748817 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 0.19871 R2 0.01271 0.19871 R3 0.01271 0.01271 0.19871 A1 -0.00891 -0.00891 -0.00891 0.15772 A2 0.00545 0.00545 0.00545 -0.00191 0.16131 A3 0.00545 0.00545 0.00545 -0.00191 0.00131 D1 -0.02045 -0.02045 -0.02045 -0.00023 -0.00437 A3 D1 A3 0.16131 D1 -0.00437 0.00832 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07266 0.15888 0.16000 0.18600 0.18600 Eigenvalues --- 0.23176 RFO step: Lambda=-2.24354436D-03 EMin= 7.26631747D-02 Quartic linear search produced a step of 0.07203. Iteration 1 RMS(Cart)= 0.03364137 RMS(Int)= 0.00308368 Iteration 2 RMS(Cart)= 0.00210693 RMS(Int)= 0.00215827 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00215827 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00215827 ClnCor: largest displacement from symmetrization is 2.66D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95998 -0.01229 -0.02389 -0.02303 -0.04623 1.91375 R2 1.95998 -0.01229 -0.02389 -0.02303 -0.04623 1.91375 R3 1.95998 -0.01229 -0.02389 -0.02303 -0.04623 1.91375 A1 1.78435 0.00163 -0.00626 0.06861 0.05544 1.83979 A2 1.78435 0.00535 -0.00626 0.06116 0.05544 1.83979 A3 1.78435 0.00535 -0.00626 0.06116 0.05544 1.83979 D1 -1.84308 -0.00479 0.01164 -0.10784 -0.09808 -1.94117 Item Value Threshold Converged? Maximum Force 0.012288 0.000450 NO RMS Force 0.008749 0.000300 NO Maximum Displacement 0.076808 0.001800 NO RMS Displacement 0.033696 0.001200 NO Predicted change in Energy=-1.613135D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.105382 2 1 0 0.000000 -0.930285 0.294808 3 1 0 -0.805651 0.465143 0.294808 4 1 0 0.805651 0.465143 0.294808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.012710 0.000000 3 H 1.012710 1.611301 0.000000 4 H 1.012710 1.611301 1.611301 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 0.120057 2 1 0 0.000000 0.930285 -0.280133 3 1 0 -0.805651 -0.465143 -0.280133 4 1 0 0.805651 -0.465143 -0.280133 --------------------------------------------------------------------- Rotational constants (GHZ): 296.1434480 296.1434480 193.1428683 Standard basis: 6-311G(d,p) (5D, 7F) There are 25 symmetry adapted cartesian basis functions of A' symmetry. There are 12 symmetry adapted cartesian basis functions of A" symmetry. There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9584964132 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= 36 RedAO= T EigKep= 1.17D-02 NBF= 24 12 NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 24 12 Initial guess from the checkpoint file: "H:\1styearlab\NH3_optf.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) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.03D-01 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1110082. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5759330815 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0029 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 -0.000226747 2 1 0.000000000 -0.004035487 0.000075582 3 1 -0.003494835 0.002017744 0.000075582 4 1 0.003494835 0.002017744 0.000075582 ------------------------------------------------------------------- Cartesian Forces: Max 0.004035487 RMS 0.002019159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003736904 RMS 0.002734343 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= -1.40D-03 DEPred=-1.61D-03 R= 8.66D-01 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 8.4853D-01 4.7675D-01 Trust test= 8.66D-01 RLast= 1.59D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25808 R2 0.07208 0.25808 R3 0.07208 0.07208 0.25808 A1 0.01704 0.01704 0.01704 0.11969 A2 0.01471 0.01471 0.01471 -0.03424 0.13595 A3 0.01471 0.01471 0.01471 -0.03424 -0.02405 D1 0.00004 0.00004 0.00004 -0.00738 -0.01304 A3 D1 A3 0.13595 D1 -0.01304 0.01014 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04839 0.15268 0.16000 0.18600 0.18600 Eigenvalues --- 0.40550 RFO step: Lambda=-2.19518710D-04 EMin= 4.83877564D-02 Quartic linear search produced a step of -0.03397. Iteration 1 RMS(Cart)= 0.01486182 RMS(Int)= 0.00024984 Iteration 2 RMS(Cart)= 0.00015617 RMS(Int)= 0.00017056 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00017056 ClnCor: largest displacement from symmetrization is 2.63D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91375 0.00374 0.00157 0.00560 0.00710 1.92085 R2 1.91375 0.00374 0.00157 0.00560 0.00710 1.92085 R3 1.91375 0.00374 0.00157 0.00560 0.00710 1.92085 A1 1.83979 0.00043 -0.00188 0.01985 0.01796 1.85775 A2 1.83979 0.00180 -0.00188 0.02016 0.01796 1.85775 A3 1.83979 0.00180 -0.00188 0.02016 0.01796 1.85775 D1 -1.94117 -0.00193 0.00333 -0.03833 -0.03544 -1.97661 Item Value Threshold Converged? Maximum Force 0.003737 0.000450 NO RMS Force 0.002734 0.000300 NO Maximum Displacement 0.019297 0.001800 NO RMS Displacement 0.014759 0.001200 NO Predicted change in Energy=-1.116064D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.095171 2 1 0 0.000000 -0.940086 0.291415 3 1 0 -0.814139 0.470043 0.291415 4 1 0 0.814139 0.470043 0.291415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.016470 0.000000 3 H 1.016470 1.628277 0.000000 4 H 1.016470 1.628277 1.628277 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 0.115976 2 1 0 0.000000 0.940086 -0.270610 3 1 0 -0.814139 -0.470043 -0.270610 4 1 0 0.814139 -0.470043 -0.270610 --------------------------------------------------------------------- Rotational constants (GHZ): 295.9529370 295.9529370 189.1364753 Standard basis: 6-311G(d,p) (5D, 7F) There are 25 symmetry adapted cartesian basis functions of A' symmetry. There are 12 symmetry adapted cartesian basis functions of A" symmetry. There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9076387317 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= 36 RedAO= T EigKep= 1.26D-02 NBF= 24 12 NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 24 12 Initial guess from the checkpoint file: "H:\1styearlab\NH3_optf.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) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=1110082. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -56.5760347549 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0033 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 0.000559800 2 1 0.000000000 0.000534486 -0.000186600 3 1 0.000462878 -0.000267243 -0.000186600 4 1 -0.000462878 -0.000267243 -0.000186600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000559800 RMS 0.000325942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000565290 RMS 0.000370881 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= -1.02D-04 DEPred=-1.12D-04 R= 9.11D-01 TightC=F SS= 1.41D+00 RLast= 4.87D-02 DXNew= 8.4853D-01 1.4620D-01 Trust test= 9.11D-01 RLast= 4.87D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.27266 R2 0.08666 0.27266 R3 0.08666 0.08666 0.27266 A1 0.00487 0.00487 0.00487 0.10857 A2 0.01405 0.01405 0.01405 -0.04807 0.12746 A3 0.01405 0.01405 0.01405 -0.04807 -0.03254 D1 -0.01529 -0.01529 -0.01529 -0.00317 -0.01974 A3 D1 A3 0.12746 D1 -0.01974 0.02492 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04512 0.15470 0.16000 0.18600 0.18600 Eigenvalues --- 0.45130 RFO step: Lambda=-1.16898746D-06 EMin= 4.51167203D-02 Quartic linear search produced a step of -0.06515. Iteration 1 RMS(Cart)= 0.00075376 RMS(Int)= 0.00001541 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001541 ClnCor: largest displacement from symmetrization is 1.22D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92085 -0.00057 -0.00046 -0.00083 -0.00129 1.91956 R2 1.92085 -0.00057 -0.00046 -0.00083 -0.00129 1.91956 R3 1.92085 -0.00057 -0.00046 -0.00083 -0.00129 1.91956 A1 1.85775 -0.00001 -0.00117 0.00132 0.00017 1.85792 A2 1.85775 -0.00004 -0.00117 0.00132 0.00017 1.85792 A3 1.85775 -0.00004 -0.00117 0.00132 0.00017 1.85792 D1 -1.97661 0.00004 0.00231 -0.00268 -0.00034 -1.97695 Item Value Threshold Converged? Maximum Force 0.000565 0.000450 NO RMS Force 0.000371 0.000300 NO Maximum Displacement 0.001083 0.001800 YES RMS Displacement 0.000751 0.001200 YES Predicted change in Energy=-1.083685D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.094869 2 1 0 0.000000 -0.939513 0.291314 3 1 0 -0.813642 0.469757 0.291314 4 1 0 0.813642 0.469757 0.291314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.015787 0.000000 3 H 1.015787 1.627285 0.000000 4 H 1.015787 1.627285 1.627285 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 0.115855 2 1 0 0.000000 0.939513 -0.270328 3 1 0 -0.813642 -0.469757 -0.270328 4 1 0 0.813642 -0.469757 -0.270328 --------------------------------------------------------------------- Rotational constants (GHZ): 296.3699589 296.3699589 189.3672493 Standard basis: 6-311G(d,p) (5D, 7F) There are 25 symmetry adapted cartesian basis functions of A' symmetry. There are 12 symmetry adapted cartesian basis functions of A" symmetry. There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9155870162 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= 36 RedAO= T EigKep= 1.26D-02 NBF= 24 12 NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 24 12 Initial guess from the checkpoint file: "H:\1styearlab\NH3_optf.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) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=1110082. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -56.5760358434 A.U. after 6 cycles NFock= 6 Conv=0.85D-08 -V/T= 2.0032 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 0.000012857 2 1 0.000000000 0.000000919 -0.000004286 3 1 0.000000796 -0.000000460 -0.000004286 4 1 -0.000000796 -0.000000460 -0.000004286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012857 RMS 0.000004310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004764 RMS 0.000003311 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.09D-06 DEPred=-1.08D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.28D-03 DXNew= 8.4853D-01 6.8423D-03 Trust test= 1.00D+00 RLast= 2.28D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.27202 R2 0.08602 0.27202 R3 0.08602 0.08602 0.27202 A1 0.00321 0.00321 0.00321 0.10904 A2 0.01404 0.01404 0.01404 -0.04698 0.12809 A3 0.01404 0.01404 0.01404 -0.04698 -0.03191 D1 -0.01552 -0.01552 -0.01552 -0.00396 -0.01908 A3 D1 A3 0.12809 D1 -0.01908 0.02292 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.04497 0.15428 0.16000 0.18600 0.18600 Eigenvalues --- 0.44945 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.00594 -0.00594 Iteration 1 RMS(Cart)= 0.00003562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.05D-07 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91956 0.00000 -0.00001 -0.00001 -0.00001 1.91954 R2 1.91956 0.00000 -0.00001 -0.00001 -0.00001 1.91954 R3 1.91956 0.00000 -0.00001 -0.00001 -0.00001 1.91954 A1 1.85792 0.00000 0.00000 0.00006 0.00006 1.85798 A2 1.85792 0.00000 0.00000 0.00006 0.00006 1.85798 A3 1.85792 0.00000 0.00000 0.00006 0.00006 1.85798 D1 -1.97695 0.00000 0.00000 -0.00011 -0.00012 -1.97706 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000072 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-5.865332D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0158 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0158 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0158 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.4509 -DE/DX = 0.0 ! ! A2 A(2,1,4) 106.4509 -DE/DX = 0.0 ! ! A3 A(3,1,4) 106.4509 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -113.2708 -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 -0.094869 2 1 0 0.000000 -0.939513 0.291314 3 1 0 -0.813642 0.469757 0.291314 4 1 0 0.813642 0.469757 0.291314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.015787 0.000000 3 H 1.015787 1.627285 0.000000 4 H 1.015787 1.627285 1.627285 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 0.115855 2 1 0 0.000000 0.939513 -0.270328 3 1 0 -0.813642 -0.469757 -0.270328 4 1 0 0.813642 -0.469757 -0.270328 --------------------------------------------------------------------- Rotational constants (GHZ): 296.3699589 296.3699589 189.3672493 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.27848 -0.84732 -0.45631 -0.45631 -0.25849 Alpha virt. eigenvalues -- 0.03900 0.11712 0.11712 0.34476 0.34476 Alpha virt. eigenvalues -- 0.47422 0.59906 0.71880 0.71880 0.89522 Alpha virt. eigenvalues -- 1.11231 1.11231 1.52795 1.55322 1.63855 Alpha virt. eigenvalues -- 1.63855 1.86029 1.86029 2.11595 2.38230 Alpha virt. eigenvalues -- 2.38230 2.53350 2.64550 2.64550 2.78587 Alpha virt. eigenvalues -- 3.04672 3.04672 3.94279 4.71851 4.71851 Alpha virt. eigenvalues -- 35.60334 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.27848 -0.84732 -0.45631 -0.45631 -0.25849 1 1 N 1S 0.55736 -0.11124 0.00000 0.00000 -0.03987 2 2S 0.46580 -0.17478 0.00000 0.00000 -0.06412 3 2PX 0.00000 0.00000 0.22052 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.22052 0.00000 5 2PZ -0.00133 -0.04821 0.00000 0.00000 0.26261 6 3S 0.01485 0.48029 0.00000 0.00000 0.18987 7 3PX 0.00000 0.00000 0.31737 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.31737 0.00000 9 3PZ -0.00136 -0.07227 0.00000 0.00000 0.35943 10 4S -0.00153 0.31096 0.00000 0.00000 0.24411 11 4PX 0.00000 0.00000 0.20223 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.20223 0.00000 13 4PZ -0.00065 -0.02885 0.00000 0.00000 0.46504 14 5D 0 -0.00071 -0.00497 0.00000 0.00000 -0.01926 15 5D+1 0.00000 0.00000 -0.02497 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 -0.02497 0.00000 17 5D+2 0.00000 0.00000 0.00000 -0.01389 0.00000 18 5D-2 0.00000 0.00000 -0.01389 0.00000 0.00000 19 2 H 1S -0.00005 0.09405 0.00000 0.17543 -0.04400 20 2S -0.00234 0.09031 0.00000 0.23428 -0.02899 21 3S 0.00079 0.00783 0.00000 0.11825 -0.03533 22 4PX 0.00000 0.00000 0.01811 0.00000 0.00000 23 4PY 0.00174 -0.01994 0.00000 -0.01586 0.00652 24 4PZ -0.00063 0.00488 0.00000 0.00955 0.02147 25 3 H 1S -0.00005 0.09405 -0.15192 -0.08771 -0.04400 26 2S -0.00234 0.09031 -0.20289 -0.11714 -0.02899 27 3S 0.00079 0.00783 -0.10241 -0.05912 -0.03533 28 4PX -0.00150 0.01727 -0.00736 -0.01471 -0.00565 29 4PY -0.00087 0.00997 -0.01471 0.00962 -0.00326 30 4PZ -0.00063 0.00488 -0.00827 -0.00477 0.02147 31 4 H 1S -0.00005 0.09405 0.15192 -0.08771 -0.04400 32 2S -0.00234 0.09031 0.20289 -0.11714 -0.02899 33 3S 0.00079 0.00783 0.10241 -0.05912 -0.03533 34 4PX 0.00150 -0.01727 -0.00736 0.01471 0.00565 35 4PY -0.00087 0.00997 0.01471 0.00962 -0.00326 36 4PZ -0.00063 0.00488 0.00827 -0.00477 0.02147 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.03900 0.11712 0.11712 0.34476 0.34476 1 1 N 1S -0.05142 0.00000 0.00000 0.00000 0.00000 2 2S -0.08126 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.16937 0.00000 0.08085 4 2PY 0.00000 -0.16937 0.00000 -0.08085 0.00000 5 2PZ -0.07333 0.00000 0.00000 0.00000 0.00000 6 3S 0.18400 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.19102 0.00000 0.14709 8 3PY 0.00000 -0.19102 0.00000 -0.14709 0.00000 9 3PZ -0.11995 0.00000 0.00000 0.00000 0.00000 10 4S 1.22942 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.70560 0.00000 1.13457 12 4PY 0.00000 -0.70560 0.00000 -1.13457 0.00000 13 4PZ -0.23818 0.00000 0.00000 0.00000 0.00000 14 5D 0 0.00134 0.00000 0.00000 0.00000 0.00000 15 5D+1 0.00000 0.00000 -0.00443 0.00000 -0.00230 16 5D-1 0.00000 0.00443 0.00000 0.00230 0.00000 17 5D+2 0.00000 -0.00949 0.00000 -0.01685 0.00000 18 5D-2 0.00000 0.00000 0.00949 0.00000 0.01685 19 2 H 1S -0.02652 0.03120 0.00000 0.11780 0.00000 20 2S -0.05776 0.01130 0.00000 1.48867 0.00000 21 3S -0.64986 1.73116 0.00000 -0.73540 0.00000 22 4PX 0.00000 0.00000 0.00481 0.00000 0.02916 23 4PY -0.00653 0.02497 0.00000 -0.03563 0.00000 24 4PZ -0.00075 -0.01321 0.00000 0.00413 0.00000 25 3 H 1S -0.02652 -0.01560 0.02702 -0.05890 0.10202 26 2S -0.05776 -0.00565 0.00978 -0.74433 1.28922 27 3S -0.64986 -0.86558 1.49923 0.36770 -0.63687 28 4PX 0.00566 0.01289 -0.01753 -0.00280 0.03401 29 4PY 0.00327 0.00264 -0.01289 -0.03078 0.00280 30 4PZ -0.00075 0.00660 -0.01144 -0.00207 0.00358 31 4 H 1S -0.02652 -0.01560 -0.02702 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0.01352 31 4 H 1S 0.07364 0.09643 -0.05568 -0.04522 0.03701 32 2S 0.07567 0.12878 -0.07435 -0.03389 0.04202 33 3S -0.00587 0.06500 -0.03753 -0.02653 -0.01238 34 4PX -0.01440 -0.00467 0.00934 0.00655 -0.00799 35 4PY 0.00831 0.00934 0.00611 -0.00378 0.00461 36 4PZ 0.01282 0.00525 -0.00303 0.01473 0.01352 11 12 13 14 15 11 4PX 0.08179 12 4PY 0.00000 0.08179 13 4PZ 0.00000 0.00000 0.43418 14 5D 0 0.00000 0.00000 -0.01762 0.00079 15 5D+1 -0.01010 0.00000 0.00000 0.00000 0.00125 16 5D-1 0.00000 -0.01010 0.00000 0.00000 0.00000 17 5D+2 0.00000 -0.00562 0.00000 0.00000 0.00000 18 5D-2 -0.00562 0.00000 0.00000 0.00000 0.00069 19 2 H 1S 0.00000 0.07095 -0.04635 0.00076 0.00000 20 2S 0.00000 0.09475 -0.03217 0.00022 0.00000 21 3S 0.00000 0.04783 -0.03331 0.00128 0.00000 22 4PX 0.00733 0.00000 0.00000 0.00000 -0.00090 23 4PY 0.00000 -0.00641 0.00721 -0.00006 0.00000 24 4PZ 0.00000 0.00386 0.01968 -0.00087 0.00000 25 3 H 1S -0.06145 -0.03548 -0.04635 0.00076 0.00759 26 2S -0.08206 -0.04738 -0.03217 0.00022 0.01013 27 3S -0.04142 -0.02391 -0.03331 0.00128 0.00511 28 4PX -0.00298 -0.00595 -0.00625 0.00005 0.00037 29 4PY -0.00595 0.00389 -0.00361 0.00003 0.00073 30 4PZ -0.00334 -0.00193 0.01968 -0.00087 0.00041 31 4 H 1S 0.06145 -0.03548 -0.04635 0.00076 -0.00759 32 2S 0.08206 -0.04738 -0.03217 0.00022 -0.01013 33 3S 0.04142 -0.02391 -0.03331 0.00128 -0.00511 34 4PX -0.00298 0.00595 0.00625 -0.00005 0.00037 35 4PY 0.00595 0.00389 -0.00361 0.00003 -0.00073 36 4PZ 0.00334 -0.00193 0.01968 -0.00087 -0.00041 16 17 18 19 20 16 5D-1 0.00125 17 5D+2 0.00069 0.00039 18 5D-2 0.00000 0.00000 0.00039 19 2 H 1S -0.00876 -0.00487 0.00000 0.08311 20 2S -0.01170 -0.00651 0.00000 0.10174 0.12778 21 3S -0.00590 -0.00328 0.00000 0.04607 0.05887 22 4PX 0.00000 0.00000 -0.00050 0.00000 0.00000 23 4PY 0.00079 0.00044 0.00000 -0.00989 -0.01142 24 4PZ -0.00048 -0.00027 0.00000 0.00238 0.00411 25 3 H 1S 0.00438 0.00244 0.00422 -0.00921 -0.02156 26 2S 0.00585 0.00325 0.00564 -0.02156 -0.03688 27 3S 0.00295 0.00164 0.00284 -0.01616 -0.02424 28 4PX 0.00073 0.00041 0.00020 -0.00142 -0.00344 29 4PY -0.00048 -0.00027 0.00041 0.00554 0.00650 30 4PZ 0.00024 0.00013 0.00023 -0.00264 -0.00260 31 4 H 1S 0.00438 0.00244 -0.00422 -0.00921 -0.02156 32 2S 0.00585 0.00325 -0.00564 -0.02156 -0.03688 33 3S 0.00295 0.00164 -0.00284 -0.01616 -0.02424 34 4PX -0.00073 -0.00041 0.00020 0.00142 0.00344 35 4PY -0.00048 -0.00027 -0.00041 0.00554 0.00650 36 4PZ 0.00024 0.00013 -0.00023 -0.00264 -0.00260 21 22 23 24 25 21 3S 0.03059 22 4PX 0.00000 0.00066 23 4PY -0.00452 0.00000 0.00139 24 4PZ 0.00082 0.00000 -0.00022 0.00115 25 3 H 1S -0.01616 -0.00550 -0.00154 -0.00264 0.08311 26 2S -0.02424 -0.00735 -0.00027 -0.00260 0.10174 27 3S -0.01136 -0.00371 0.00110 -0.00257 0.04607 28 4PX -0.00281 -0.00027 -0.00030 -0.00035 0.00856 29 4PY 0.00266 -0.00053 -0.00075 0.00014 0.00494 30 4PZ -0.00257 -0.00030 0.00023 0.00088 0.00238 31 4 H 1S -0.01616 0.00550 -0.00154 -0.00264 -0.00921 32 2S -0.02424 0.00735 -0.00027 -0.00260 -0.02156 33 3S -0.01136 0.00371 0.00110 -0.00257 -0.01616 34 4PX 0.00281 -0.00027 0.00030 0.00035 -0.00409 35 4PY 0.00266 0.00053 -0.00075 0.00014 -0.00400 36 4PZ -0.00257 0.00030 0.00023 0.00088 -0.00264 26 27 28 29 30 26 2S 0.12778 27 3S 0.05887 0.03059 28 4PX 0.00989 0.00391 0.00121 29 4PY 0.00571 0.00226 0.00032 0.00084 30 4PZ 0.00411 0.00082 0.00019 0.00011 0.00115 31 4 H 1S -0.02156 -0.01616 0.00409 -0.00400 -0.00264 32 2S -0.03688 -0.02424 0.00391 -0.00623 -0.00260 33 3S -0.02424 -0.01136 0.00090 -0.00377 -0.00257 34 4PX -0.00391 -0.00090 -0.00099 0.00012 0.00005 35 4PY -0.00623 -0.00377 -0.00012 -0.00003 -0.00038 36 4PZ -0.00260 -0.00257 -0.00005 -0.00038 0.00088 31 32 33 34 35 31 4 H 1S 0.08311 32 2S 0.10174 0.12778 33 3S 0.04607 0.05887 0.03059 34 4PX -0.00856 -0.00989 -0.00391 0.00121 35 4PY 0.00494 0.00571 0.00226 -0.00032 0.00084 36 4PZ 0.00238 0.00411 0.00082 -0.00019 0.00011 36 36 4PZ 0.00115 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 0.64923 2 2S 0.50255 0.50325 3 2PX 0.00000 0.00000 0.09726 4 2PY 0.00000 0.00000 0.00000 0.09726 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.14258 6 3S -0.03630 -0.07330 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.08678 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.08678 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12137 10 4S -0.01431 -0.02544 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.01871 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.01871 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.05182 14 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S -0.00023 -0.00033 0.00000 0.00633 0.00108 20 2S -0.00146 -0.00240 0.00000 0.01244 0.00118 21 3S 0.00013 0.00019 0.00000 0.00208 0.00032 22 4PX 0.00000 0.00000 0.00066 0.00000 0.00000 23 4PY -0.00052 -0.00077 0.00000 0.00147 0.00064 24 4PZ -0.00013 -0.00021 0.00000 0.00051 0.00036 25 3 H 1S -0.00023 -0.00033 0.00475 0.00158 0.00108 26 2S -0.00146 -0.00240 0.00933 0.00311 0.00118 27 3S 0.00013 0.00019 0.00156 0.00052 0.00032 28 4PX -0.00039 -0.00057 0.00044 0.00082 0.00048 29 4PY -0.00013 -0.00019 0.00082 0.00004 0.00016 30 4PZ -0.00013 -0.00021 0.00038 0.00013 0.00036 31 4 H 1S -0.00023 -0.00033 0.00475 0.00158 0.00108 32 2S -0.00146 -0.00240 0.00933 0.00311 0.00118 33 3S 0.00013 0.00019 0.00156 0.00052 0.00032 34 4PX -0.00039 -0.00057 0.00044 0.00082 0.00048 35 4PY -0.00013 -0.00019 0.00082 0.00004 0.00016 36 4PZ -0.00013 -0.00021 0.00038 0.00013 0.00036 6 7 8 9 10 6 3S 0.53390 7 3PX 0.00000 0.20145 8 3PY 0.00000 0.00000 0.20145 9 3PZ 0.00000 0.00000 0.00000 0.26883 10 4S 0.30011 0.00000 0.00000 0.00000 0.31257 11 4PX 0.00000 0.08247 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.08247 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.21745 0.00000 14 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 0.01303 0.00000 0.03731 0.00623 0.01088 20 2S 0.03034 0.00000 0.05649 0.00529 0.02545 21 3S -0.00234 0.00000 0.01146 0.00166 -0.00887 22 4PX 0.00000 0.00307 0.00000 0.00000 0.00000 23 4PY 0.00652 0.00000 0.00337 0.00187 0.00247 24 4PZ 0.00207 0.00000 0.00150 0.00243 0.00149 25 3 H 1S 0.01303 0.02798 0.00933 0.00623 0.01088 26 2S 0.03034 0.04237 0.01412 0.00529 0.02545 27 3S -0.00234 0.00859 0.00286 0.00166 -0.00887 28 4PX 0.00489 0.00086 0.00243 0.00140 0.00185 29 4PY 0.00163 0.00243 0.00071 0.00047 0.00062 30 4PZ 0.00207 0.00112 0.00037 0.00243 0.00149 31 4 H 1S 0.01303 0.02798 0.00933 0.00623 0.01088 32 2S 0.03034 0.04237 0.01412 0.00529 0.02545 33 3S -0.00234 0.00859 0.00286 0.00166 -0.00887 34 4PX 0.00489 0.00086 0.00243 0.00140 0.00185 35 4PY 0.00163 0.00243 0.00071 0.00047 0.00062 36 4PZ 0.00207 0.00112 0.00037 0.00243 0.00149 11 12 13 14 15 11 4PX 0.08179 12 4PY 0.00000 0.08179 13 4PZ 0.00000 0.00000 0.43418 14 5D 0 0.00000 0.00000 0.00000 0.00079 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00125 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 0.00000 0.02857 0.00767 -0.00008 0.00000 20 2S 0.00000 0.05651 0.00789 -0.00001 0.00000 21 3S 0.00000 0.01846 0.00528 -0.00001 0.00000 22 4PX 0.00246 0.00000 0.00000 0.00000 0.00012 23 4PY 0.00000 0.00000 0.00099 0.00000 0.00000 24 4PZ 0.00000 0.00053 0.00550 0.00020 0.00000 25 3 H 1S 0.02143 0.00714 0.00767 -0.00008 0.00140 26 2S 0.04238 0.01413 0.00789 -0.00001 0.00098 27 3S 0.01384 0.00461 0.00528 -0.00001 0.00007 28 4PX -0.00025 0.00086 0.00075 0.00000 0.00005 29 4PY 0.00086 0.00098 0.00025 0.00000 0.00011 30 4PZ 0.00040 0.00013 0.00550 0.00020 -0.00007 31 4 H 1S 0.02143 0.00714 0.00767 -0.00008 0.00140 32 2S 0.04238 0.01413 0.00789 -0.00001 0.00098 33 3S 0.01384 0.00461 0.00528 -0.00001 0.00007 34 4PX -0.00025 0.00086 0.00075 0.00000 0.00005 35 4PY 0.00086 0.00098 0.00025 0.00000 0.00011 36 4PZ 0.00040 0.00013 0.00550 0.00020 -0.00007 16 17 18 19 20 16 5D-1 0.00125 17 5D+2 0.00000 0.00039 18 5D-2 0.00000 0.00000 0.00039 19 2 H 1S 0.00187 0.00127 0.00000 0.08311 20 2S 0.00131 0.00088 0.00000 0.07186 0.12778 21 3S 0.00010 0.00006 0.00000 0.01721 0.04644 22 4PX 0.00000 0.00000 -0.00017 0.00000 0.00000 23 4PY 0.00017 0.00004 0.00000 0.00000 0.00000 24 4PZ -0.00009 0.00005 0.00000 0.00000 0.00000 25 3 H 1S 0.00047 0.00032 0.00095 -0.00003 -0.00133 26 2S 0.00033 0.00022 0.00066 -0.00133 -0.00790 27 3S 0.00002 0.00002 0.00005 -0.00246 -0.00914 28 4PX 0.00011 -0.00004 0.00003 -0.00003 -0.00029 29 4PY 0.00002 -0.00007 -0.00004 0.00018 0.00093 30 4PZ -0.00002 0.00001 0.00004 0.00000 0.00000 31 4 H 1S 0.00047 0.00032 0.00095 -0.00003 -0.00133 32 2S 0.00033 0.00022 0.00066 -0.00133 -0.00790 33 3S 0.00002 0.00002 0.00005 -0.00246 -0.00914 34 4PX 0.00011 -0.00004 0.00003 -0.00003 -0.00029 35 4PY 0.00002 -0.00007 -0.00004 0.00018 0.00093 36 4PZ -0.00002 0.00001 0.00004 0.00000 0.00000 21 22 23 24 25 21 3S 0.03059 22 4PX 0.00000 0.00066 23 4PY 0.00000 0.00000 0.00139 24 4PZ 0.00000 0.00000 0.00000 0.00115 25 3 H 1S -0.00246 0.00010 0.00005 0.00000 0.08311 26 2S -0.00914 0.00061 0.00004 0.00000 0.07186 27 3S -0.00699 0.00027 -0.00014 0.00000 0.01721 28 4PX -0.00020 0.00001 0.00003 0.00000 0.00000 29 4PY 0.00033 0.00005 0.00009 0.00000 0.00000 30 4PZ 0.00000 0.00000 0.00000 0.00003 0.00000 31 4 H 1S -0.00246 0.00010 0.00005 0.00000 -0.00003 32 2S -0.00914 0.00061 0.00004 0.00000 -0.00133 33 3S -0.00699 0.00027 -0.00014 0.00000 -0.00246 34 4PX -0.00020 0.00001 0.00003 0.00000 0.00015 35 4PY 0.00033 0.00005 0.00009 0.00000 0.00000 36 4PZ 0.00000 0.00000 0.00000 0.00003 0.00000 26 27 28 29 30 26 2S 0.12778 27 3S 0.04644 0.03059 28 4PX 0.00000 0.00000 0.00121 29 4PY 0.00000 0.00000 0.00000 0.00084 30 4PZ 0.00000 0.00000 0.00000 0.00000 0.00115 31 4 H 1S -0.00133 -0.00246 0.00015 0.00000 0.00000 32 2S -0.00790 -0.00914 0.00065 0.00000 0.00000 33 3S -0.00914 -0.00699 0.00013 0.00000 0.00000 34 4PX 0.00065 0.00013 0.00017 0.00000 0.00000 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00003 31 32 33 34 35 31 4 H 1S 0.08311 32 2S 0.07186 0.12778 33 3S 0.01721 0.04644 0.03059 34 4PX 0.00000 0.00000 0.00000 0.00121 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00084 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 36 4PZ 0.00115 Gross orbital populations: 1 1 1 N 1S 1.09459 2 2S 0.89656 3 2PX 0.23797 4 2PY 0.23797 5 2PZ 0.32652 6 3S 0.87324 7 3PX 0.54049 8 3PY 0.54049 9 3PZ 0.66012 10 4S 0.66714 11 4PX 0.34275 12 4PY 0.34275 13 4PZ 0.78545 14 5D 0 0.00110 15 5D+1 0.00647 16 5D-1 0.00647 17 5D+2 0.00359 18 5D-2 0.00359 19 2 H 1S 0.27846 20 2S 0.40455 21 3S 0.08585 22 4PX 0.00886 23 4PY 0.01779 24 4PZ 0.01540 25 3 H 1S 0.27846 26 2S 0.40455 27 3S 0.08585 28 4PX 0.01556 29 4PY 0.01110 30 4PZ 0.01540 31 4 H 1S 0.27846 32 2S 0.40455 33 3S 0.08585 34 4PX 0.01556 35 4PY 0.01110 36 4PZ 0.01540 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.449333 0.372638 0.372638 0.372638 2 H 0.372638 0.515717 -0.038719 -0.038719 3 H 0.372638 -0.038719 0.515717 -0.038719 4 H 0.372638 -0.038719 -0.038719 0.515717 Mulliken charges: 1 1 N -0.567248 2 H 0.189083 3 H 0.189083 4 H 0.189083 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.4129 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.7160 Tot= 1.7160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2030 YY= -6.2030 ZZ= -8.8967 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8979 YY= 0.8979 ZZ= -1.7958 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8069 ZZZ= -1.4035 XYY= 0.0000 XXY= -0.8069 XXZ= -0.8054 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8054 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.0708 YYYY= -10.0708 ZZZZ= -10.1598 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3307 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.3569 XXZZ= -3.4220 YYZZ= -3.4220 XXYZ= 0.3307 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.191558701616D+01 E-N=-1.561026856618D+02 KE= 5.639490885861D+01 Symmetry A' KE= 5.373295238736D+01 Symmetry A" KE= 2.661956471248D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.278482 22.052978 2 (A1)--O -0.847322 1.832761 3 (E)--O -0.456311 1.330978 4 (E)--O -0.456311 1.330978 5 (A1)--O -0.258492 1.649759 6 (A1)--V 0.039002 0.696534 7 (E)--V 0.117124 0.735323 8 (E)--V 0.117124 0.735323 9 (E)--V 0.344755 1.008836 10 (E)--V 0.344755 1.008836 11 (A1)--V 0.474220 1.482749 12 (A1)--V 0.599065 2.058755 13 (E)--V 0.718802 2.207392 14 (E)--V 0.718802 2.207392 15 (A1)--V 0.895221 2.720962 16 (E)--V 1.112313 1.880171 17 (E)--V 1.112313 1.880171 18 (A2)--V 1.527947 2.187989 19 (A1)--V 1.553218 2.514183 20 (E)--V 1.638548 2.397085 21 (E)--V 1.638548 2.397085 22 (E)--V 1.860292 3.149423 23 (E)--V 1.860292 3.149423 24 (A1)--V 2.115949 3.843882 25 (E)--V 2.382305 3.399286 26 (E)--V 2.382305 3.399286 27 (A1)--V 2.533496 3.815619 28 (E)--V 2.645500 3.846396 29 (E)--V 2.645500 3.846396 30 (A1)--V 2.785874 4.721021 31 (E)--V 3.046717 5.661740 32 (E)--V 3.046717 5.661740 33 (A1)--V 3.942790 8.780301 34 (E)--V 4.718506 9.030069 35 (E)--V 4.718506 9.030069 36 (A1)--V 35.603342 89.021722 Total kinetic energy from orbitals= 5.639490885861D+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: Yuan's new NH3 optimisation Storage needed: 4116 in NPA, 5326 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99966 -14.09906 2 N 1 S Val( 2S) 1.50236 -0.59966 3 N 1 S Ryd( 3S) 0.00061 0.87603 4 N 1 S Ryd( 4S) 0.00000 35.35549 5 N 1 px Val( 2p) 1.33216 -0.17201 6 N 1 px Ryd( 3p) 0.00138 0.60922 7 N 1 px Ryd( 4p) 0.00000 4.21160 8 N 1 py Val( 2p) 1.33216 -0.17201 9 N 1 py Ryd( 3p) 0.00138 0.60922 10 N 1 py Ryd( 4p) 0.00000 4.21160 11 N 1 pz Val( 2p) 1.82885 -0.21507 12 N 1 pz Ryd( 3p) 0.00467 0.62852 13 N 1 pz Ryd( 4p) 0.00007 3.81260 14 N 1 dxy Ryd( 3d) 0.00030 2.68831 15 N 1 dxz Ryd( 3d) 0.00163 2.57991 16 N 1 dyz Ryd( 3d) 0.00163 2.57991 17 N 1 dx2y2 Ryd( 3d) 0.00030 2.68831 18 N 1 dz2 Ryd( 3d) 0.00130 2.34017 19 H 2 S Val( 1S) 0.66055 0.07609 20 H 2 S Ryd( 2S) 0.00144 0.52193 21 H 2 S Ryd( 3S) 0.00011 1.94772 22 H 2 px Ryd( 2p) 0.00036 1.60234 23 H 2 py Ryd( 2p) 0.00047 2.47734 24 H 2 pz Ryd( 2p) 0.00091 1.71121 25 H 3 S Val( 1S) 0.66055 0.07609 26 H 3 S Ryd( 2S) 0.00144 0.52193 27 H 3 S Ryd( 3S) 0.00011 1.94772 28 H 3 px Ryd( 2p) 0.00044 2.25859 29 H 3 py Ryd( 2p) 0.00039 1.82109 30 H 3 pz Ryd( 2p) 0.00091 1.71121 31 H 4 S Val( 1S) 0.66055 0.07609 32 H 4 S Ryd( 2S) 0.00144 0.52193 33 H 4 S Ryd( 3S) 0.00011 1.94772 34 H 4 px Ryd( 2p) 0.00044 2.25859 35 H 4 py Ryd( 2p) 0.00039 1.82109 36 H 4 pz Ryd( 2p) 0.00091 1.71121 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.00847 1.99966 5.99554 0.01327 8.00847 H 2 0.33616 0.00000 0.66055 0.00329 0.66384 H 3 0.33616 0.00000 0.66055 0.00329 0.66384 H 4 0.33616 0.00000 0.66055 0.00329 0.66384 ======================================================================= * Total * 0.00000 1.99966 7.97720 0.02315 10.00000 Natural Population -------------------------------------------------------- Core 1.99966 ( 99.9828% of 2) Valence 7.97720 ( 99.7150% of 8) Natural Minimal Basis 9.97685 ( 99.7685% of 10) Natural Rydberg Basis 0.02315 ( 0.2315% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.50)2p( 4.49)3p( 0.01)3d( 0.01) H 2 1S( 0.66) H 3 1S( 0.66) H 4 1S( 0.66) 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 9.99146 0.00854 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99966 ( 99.983% of 2) Valence Lewis 7.99180 ( 99.898% of 8) ================== ============================ Total Lewis 9.99146 ( 99.915% of 10) ----------------------------------------------------- Valence non-Lewis 0.00002 ( 0.000% of 10) Rydberg non-Lewis 0.00852 ( 0.085% of 10) ================== ============================ Total non-Lewis 0.00854 ( 0.085% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99900) BD ( 1) N 1 - H 2 ( 66.93%) 0.8181* N 1 s( 25.10%)p 2.98( 74.80%)d 0.00( 0.10%) 0.0000 0.5010 -0.0070 0.0000 0.0000 0.0000 0.0000 0.8155 0.0263 -0.0008 -0.2868 0.0020 -0.0039 0.0000 0.0000 -0.0285 -0.0123 -0.0018 ( 33.07%) 0.5750* H 2 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0002 0.0000 0.0000 -0.0261 0.0032 2. (1.99900) BD ( 1) N 1 - H 3 ( 66.93%) 0.8181* N 1 s( 25.10%)p 2.98( 74.80%)d 0.00( 0.10%) 0.0000 0.5010 -0.0070 0.0000 -0.7062 -0.0227 0.0007 -0.4077 -0.0131 0.0004 -0.2868 0.0020 -0.0039 0.0106 0.0247 0.0142 0.0061 -0.0018 ( 33.07%) 0.5750* H 3 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0002 0.0000 0.0226 0.0130 0.0032 3. (1.99900) BD ( 1) N 1 - H 4 ( 66.93%) 0.8181* N 1 s( 25.10%)p 2.98( 74.80%)d 0.00( 0.10%) 0.0000 0.5010 -0.0070 0.0000 0.7062 0.0227 -0.0007 -0.4077 -0.0131 0.0004 -0.2868 0.0020 -0.0039 -0.0106 -0.0247 0.0142 0.0061 -0.0018 ( 33.07%) 0.5750* H 4 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0002 0.0000 -0.0226 0.0130 0.0032 4. (1.99966) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 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 0.0000 5. (1.99480) LP ( 1) N 1 s( 24.65%)p 3.05( 75.28%)d 0.00( 0.06%) 0.0001 0.4963 0.0144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8663 -0.0483 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0254 6. (0.00000) RY*( 1) N 1 s( 99.97%)p 0.00( 0.03%)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%) 10. (0.00000) 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(100.00%) 12. (0.00000) RY*( 7) N 1 s( 0.04%)p99.99( 99.96%)d 0.00( 0.00%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 15. (0.00000) RY*(10) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 16. (0.00000) RY*(11) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 17. (0.00000) RY*(12) N 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 18. (0.00000) RY*(13) N 1 s( 0.02%)p 1.81( 0.04%)d99.99( 99.93%) 19. (0.00199) RY*( 1) H 2 s( 66.00%)p 0.52( 34.00%) 0.0044 0.8120 -0.0238 0.0000 0.0918 -0.5759 20. (0.00039) RY*( 2) H 2 s( 37.37%)p 1.68( 62.63%) -0.0047 0.5739 0.2104 0.0000 -0.0887 0.7864 21. (0.00036) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 22. (0.00010) RY*( 4) H 2 s( 90.65%)p 0.10( 9.35%) 23. (0.00000) RY*( 5) H 2 s( 6.05%)p15.52( 93.95%) 24. (0.00199) RY*( 1) H 3 s( 66.00%)p 0.52( 34.00%) 0.0044 0.8120 -0.0238 -0.0795 -0.0459 -0.5759 25. (0.00039) RY*( 2) H 3 s( 37.37%)p 1.68( 62.63%) -0.0047 0.5739 0.2104 0.0768 0.0443 0.7864 26. (0.00036) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.5000 0.8660 0.0000 27. (0.00010) RY*( 4) H 3 s( 90.65%)p 0.10( 9.35%) 28. (0.00000) RY*( 5) H 3 s( 6.05%)p15.52( 93.95%) 29. (0.00199) RY*( 1) H 4 s( 66.00%)p 0.52( 34.00%) 0.0044 0.8120 -0.0238 0.0795 -0.0459 -0.5759 30. (0.00039) RY*( 2) H 4 s( 37.37%)p 1.68( 62.63%) -0.0047 0.5739 0.2104 -0.0768 0.0443 0.7864 31. (0.00036) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.5000 0.8660 0.0000 32. (0.00010) RY*( 4) H 4 s( 90.65%)p 0.10( 9.35%) 33. (0.00000) RY*( 5) H 4 s( 6.05%)p15.52( 93.95%) 34. (0.00001) BD*( 1) N 1 - H 2 ( 33.07%) 0.5750* N 1 s( 25.10%)p 2.98( 74.80%)d 0.00( 0.10%) ( 66.93%) -0.8181* H 2 s( 99.93%)p 0.00( 0.07%) 35. (0.00001) BD*( 1) N 1 - H 3 ( 33.07%) 0.5750* N 1 s( 25.10%)p 2.98( 74.80%)d 0.00( 0.10%) ( 66.93%) -0.8181* H 3 s( 99.93%)p 0.00( 0.07%) 36. (0.00001) BD*( 1) N 1 - H 4 ( 33.07%) 0.5750* N 1 s( 25.10%)p 2.98( 74.80%)d 0.00( 0.10%) ( 66.93%) -0.8181* H 4 s( 99.93%)p 0.00( 0.07%) 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 2 112.3 90.0 108.9 90.0 3.4 -- -- -- 2. BD ( 1) N 1 - H 3 112.3 210.0 108.9 210.0 3.4 -- -- -- 3. BD ( 1) N 1 - H 4 112.3 330.0 108.9 330.0 3.4 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 4. CR ( 1) N 1 / 22. RY*( 4) H 2 0.93 15.89 0.109 4. CR ( 1) N 1 / 27. RY*( 4) H 3 0.93 15.89 0.109 4. CR ( 1) N 1 / 32. RY*( 4) H 4 0.93 15.89 0.109 5. LP ( 1) N 1 / 19. RY*( 1) H 2 1.87 1.29 0.044 5. LP ( 1) N 1 / 24. RY*( 1) H 3 1.87 1.29 0.044 5. LP ( 1) N 1 / 29. RY*( 1) H 4 1.87 1.29 0.044 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99900 -0.61918 2. BD ( 1) N 1 - H 3 1.99900 -0.61918 3. BD ( 1) N 1 - H 4 1.99900 -0.61918 4. CR ( 1) N 1 1.99966 -14.09893 22(v),27(v),32(v) 5. LP ( 1) N 1 1.99480 -0.33093 19(v),24(v),29(v) 6. RY*( 1) N 1 0.00000 0.87746 7. RY*( 2) N 1 0.00000 35.35549 8. RY*( 3) N 1 0.00000 0.60482 9. RY*( 4) N 1 0.00000 4.21152 10. RY*( 5) N 1 0.00000 0.60482 11. RY*( 6) N 1 0.00000 4.21152 12. RY*( 7) N 1 0.00000 0.63083 13. RY*( 8) N 1 0.00000 3.81296 14. RY*( 9) N 1 0.00000 2.68648 15. RY*( 10) N 1 0.00000 2.57837 16. RY*( 11) N 1 0.00000 2.57805 17. RY*( 12) N 1 0.00000 2.68680 18. RY*( 13) N 1 0.00000 2.34082 19. RY*( 1) H 2 0.00199 0.96011 20. RY*( 2) H 2 0.00039 1.49247 21. RY*( 3) H 2 0.00036 1.60234 22. RY*( 4) H 2 0.00010 1.79487 23. RY*( 5) H 2 0.00000 2.40722 24. RY*( 1) H 3 0.00199 0.96011 25. RY*( 2) H 3 0.00039 1.49247 26. RY*( 3) H 3 0.00036 1.60234 27. RY*( 4) H 3 0.00010 1.79487 28. RY*( 5) H 3 0.00000 2.40722 29. RY*( 1) H 4 0.00199 0.96011 30. RY*( 2) H 4 0.00039 1.49247 31. RY*( 3) H 4 0.00036 1.60234 32. RY*( 4) H 4 0.00010 1.79487 33. RY*( 5) H 4 0.00000 2.40722 34. BD*( 1) N 1 - H 2 0.00001 0.42646 35. BD*( 1) N 1 - H 3 0.00001 0.42646 36. BD*( 1) N 1 - H 4 0.00001 0.42646 ------------------------------- Total Lewis 9.99146 ( 99.9146%) Valence non-Lewis 0.00002 ( 0.0002%) Rydberg non-Lewis 0.00852 ( 0.0852%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-003|FOpt|RB3LYP|6-311G(d,p)|H3N1|YQ618| 18-Feb-2019|0||# opt freq b3lyp/6-311g(d,p) pop=(nbo,full) geom=connec tivity integral=grid=ultrafine||Yuan's new NH3 optimisation||0,1|N,0., 0.,-0.0948686172|H,-0.0000000006,-0.9395133676,0.2913139271|H,-0.81364 24432,0.4697566843,0.2913139271|H,0.8136424438,0.4697566833,0.29131392 71||Version=EM64W-G09RevD.01|State=1-A1|HF=-56.5760358|RMSD=8.528e-009 |RMSF=4.310e-006|Dipole=0.,0.,0.6751201|Quadrupole=0.6675615,0.6675615 ,-1.335123,0.,0.,0.|PG=C03V [C3(N1),3SGV(H1)]||@ IT IS A SIMPLE TASK TO MAKE THINGS COMPLEX, BUT A COMPLEX TASK TO MAKE THEM SIMPLE. Job cpu time: 0 days 0 hours 1 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 18 10:36:45 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311G(d,p) Fre q ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\1styearlab\NH3_optf.chk" --------------------------- Yuan's new NH3 optimisation --------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.,-0.0948686172 H,0,-0.0000000006,-0.9395133676,0.2913139271 H,0,-0.8136424432,0.4697566843,0.2913139271 H,0,0.8136424438,0.4697566833,0.2913139271 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0158 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0158 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0158 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 106.4509 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 106.4509 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 106.4509 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -113.2708 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 -0.094869 2 1 0 0.000000 -0.939513 0.291314 3 1 0 -0.813642 0.469757 0.291314 4 1 0 0.813642 0.469757 0.291314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.015787 0.000000 3 H 1.015787 1.627285 0.000000 4 H 1.015787 1.627285 1.627285 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 0.115855 2 1 0 0.000000 0.939513 -0.270328 3 1 0 -0.813642 -0.469757 -0.270328 4 1 0 0.813642 -0.469757 -0.270328 --------------------------------------------------------------------- Rotational constants (GHZ): 296.3699589 296.3699589 189.3672493 Standard basis: 6-311G(d,p) (5D, 7F) There are 25 symmetry adapted cartesian basis functions of A' symmetry. There are 12 symmetry adapted cartesian basis functions of A" symmetry. There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9155870162 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= 36 RedAO= T EigKep= 1.26D-02 NBF= 24 12 NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 24 12 Initial guess from the checkpoint file: "H:\1styearlab\NH3_optf.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) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=1110082. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -56.5760358434 A.U. after 1 cycles NFock= 1 Conv=0.53D-09 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 36 NOA= 5 NOB= 5 NVA= 31 NVB= 31 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=1085239. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.72D-15 1.11D-08 XBig12= 4.97D+00 1.44D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.72D-15 1.11D-08 XBig12= 5.35D-01 3.44D-01. 9 vectors produced by pass 2 Test12= 1.72D-15 1.11D-08 XBig12= 6.75D-03 3.32D-02. 9 vectors produced by pass 3 Test12= 1.72D-15 1.11D-08 XBig12= 1.15D-05 1.49D-03. 9 vectors produced by pass 4 Test12= 1.72D-15 1.11D-08 XBig12= 1.73D-08 4.51D-05. 4 vectors produced by pass 5 Test12= 1.72D-15 1.11D-08 XBig12= 9.08D-12 9.42D-07. 1 vectors produced by pass 6 Test12= 1.72D-15 1.11D-08 XBig12= 8.07D-15 3.67D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 50 with 9 vectors. Isotropic polarizability for W= 0.000000 9.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.27848 -0.84732 -0.45631 -0.45631 -0.25849 Alpha virt. eigenvalues -- 0.03900 0.11712 0.11712 0.34476 0.34476 Alpha virt. eigenvalues -- 0.47422 0.59906 0.71880 0.71880 0.89522 Alpha virt. eigenvalues -- 1.11231 1.11231 1.52795 1.55322 1.63855 Alpha virt. eigenvalues -- 1.63855 1.86029 1.86029 2.11595 2.38230 Alpha virt. eigenvalues -- 2.38230 2.53350 2.64550 2.64550 2.78587 Alpha virt. eigenvalues -- 3.04672 3.04672 3.94279 4.71851 4.71851 Alpha virt. eigenvalues -- 35.60334 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.27848 -0.84732 -0.45631 -0.45631 -0.25849 1 1 N 1S 0.55736 -0.11124 0.00000 0.00000 -0.03987 2 2S 0.46580 -0.17478 0.00000 0.00000 -0.06412 3 2PX 0.00000 0.00000 0.00000 0.22052 0.00000 4 2PY 0.00000 0.00000 0.22052 0.00000 0.00000 5 2PZ -0.00133 -0.04821 0.00000 0.00000 0.26261 6 3S 0.01485 0.48029 0.00000 0.00000 0.18987 7 3PX 0.00000 0.00000 0.00000 0.31737 0.00000 8 3PY 0.00000 0.00000 0.31737 0.00000 0.00000 9 3PZ -0.00136 -0.07227 0.00000 0.00000 0.35943 10 4S -0.00153 0.31096 0.00000 0.00000 0.24411 11 4PX 0.00000 0.00000 0.00000 0.20223 0.00000 12 4PY 0.00000 0.00000 0.20223 0.00000 0.00000 13 4PZ -0.00065 -0.02885 0.00000 0.00000 0.46504 14 5D 0 -0.00071 -0.00497 0.00000 0.00000 -0.01926 15 5D+1 0.00000 0.00000 0.00000 -0.02497 0.00000 16 5D-1 0.00000 0.00000 -0.02497 0.00000 0.00000 17 5D+2 0.00000 0.00000 -0.01389 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 -0.01389 0.00000 19 2 H 1S -0.00005 0.09405 0.17543 0.00000 -0.04400 20 2S -0.00234 0.09031 0.23428 0.00000 -0.02899 21 3S 0.00079 0.00783 0.11825 0.00000 -0.03533 22 4PX 0.00000 0.00000 0.00000 0.01811 0.00000 23 4PY 0.00174 -0.01994 -0.01586 0.00000 0.00652 24 4PZ -0.00063 0.00488 0.00955 0.00000 0.02147 25 3 H 1S -0.00005 0.09405 -0.08771 -0.15192 -0.04400 26 2S -0.00234 0.09031 -0.11714 -0.20289 -0.02899 27 3S 0.00079 0.00783 -0.05912 -0.10241 -0.03533 28 4PX -0.00150 0.01727 -0.01471 -0.00736 -0.00565 29 4PY -0.00087 0.00997 0.00962 -0.01471 -0.00326 30 4PZ -0.00063 0.00488 -0.00477 -0.00827 0.02147 31 4 H 1S -0.00005 0.09405 -0.08771 0.15192 -0.04400 32 2S -0.00234 0.09031 -0.11714 0.20289 -0.02899 33 3S 0.00079 0.00783 -0.05912 0.10241 -0.03533 34 4PX 0.00150 -0.01727 0.01471 -0.00736 0.00565 35 4PY -0.00087 0.00997 0.00962 0.01471 -0.00326 36 4PZ -0.00063 0.00488 -0.00477 0.00827 0.02147 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.03900 0.11712 0.11712 0.34476 0.34476 1 1 N 1S -0.05142 0.00000 0.00000 0.00000 0.00000 2 2S -0.08126 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.16937 0.00000 0.08085 4 2PY 0.00000 -0.16937 0.00000 -0.08085 0.00000 5 2PZ -0.07333 0.00000 0.00000 0.00000 0.00000 6 3S 0.18400 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.19102 0.00000 0.14709 8 3PY 0.00000 -0.19102 0.00000 -0.14709 0.00000 9 3PZ -0.11995 0.00000 0.00000 0.00000 0.00000 10 4S 1.22942 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 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0.01352 31 4 H 1S 0.07364 0.09643 -0.05568 -0.04522 0.03701 32 2S 0.07567 0.12878 -0.07435 -0.03389 0.04202 33 3S -0.00587 0.06500 -0.03753 -0.02653 -0.01238 34 4PX -0.01440 -0.00467 0.00934 0.00655 -0.00799 35 4PY 0.00831 0.00934 0.00611 -0.00378 0.00461 36 4PZ 0.01282 0.00525 -0.00303 0.01473 0.01352 11 12 13 14 15 11 4PX 0.08179 12 4PY 0.00000 0.08179 13 4PZ 0.00000 0.00000 0.43418 14 5D 0 0.00000 0.00000 -0.01762 0.00079 15 5D+1 -0.01010 0.00000 0.00000 0.00000 0.00125 16 5D-1 0.00000 -0.01010 0.00000 0.00000 0.00000 17 5D+2 0.00000 -0.00562 0.00000 0.00000 0.00000 18 5D-2 -0.00562 0.00000 0.00000 0.00000 0.00069 19 2 H 1S 0.00000 0.07095 -0.04635 0.00076 0.00000 20 2S 0.00000 0.09475 -0.03217 0.00022 0.00000 21 3S 0.00000 0.04783 -0.03331 0.00128 0.00000 22 4PX 0.00733 0.00000 0.00000 0.00000 -0.00090 23 4PY 0.00000 -0.00641 0.00721 -0.00006 0.00000 24 4PZ 0.00000 0.00386 0.01968 -0.00087 0.00000 25 3 H 1S -0.06145 -0.03548 -0.04635 0.00076 0.00759 26 2S -0.08206 -0.04738 -0.03217 0.00022 0.01013 27 3S -0.04142 -0.02391 -0.03331 0.00128 0.00511 28 4PX -0.00298 -0.00595 -0.00625 0.00005 0.00037 29 4PY -0.00595 0.00389 -0.00361 0.00003 0.00073 30 4PZ -0.00334 -0.00193 0.01968 -0.00087 0.00041 31 4 H 1S 0.06145 -0.03548 -0.04635 0.00076 -0.00759 32 2S 0.08206 -0.04738 -0.03217 0.00022 -0.01013 33 3S 0.04142 -0.02391 -0.03331 0.00128 -0.00511 34 4PX -0.00298 0.00595 0.00625 -0.00005 0.00037 35 4PY 0.00595 0.00389 -0.00361 0.00003 -0.00073 36 4PZ 0.00334 -0.00193 0.01968 -0.00087 -0.00041 16 17 18 19 20 16 5D-1 0.00125 17 5D+2 0.00069 0.00039 18 5D-2 0.00000 0.00000 0.00039 19 2 H 1S -0.00876 -0.00487 0.00000 0.08311 20 2S -0.01170 -0.00651 0.00000 0.10174 0.12778 21 3S -0.00590 -0.00328 0.00000 0.04607 0.05887 22 4PX 0.00000 0.00000 -0.00050 0.00000 0.00000 23 4PY 0.00079 0.00044 0.00000 -0.00989 -0.01142 24 4PZ -0.00048 -0.00027 0.00000 0.00238 0.00411 25 3 H 1S 0.00438 0.00244 0.00422 -0.00921 -0.02156 26 2S 0.00585 0.00325 0.00564 -0.02156 -0.03688 27 3S 0.00295 0.00164 0.00284 -0.01616 -0.02424 28 4PX 0.00073 0.00041 0.00020 -0.00142 -0.00344 29 4PY -0.00048 -0.00027 0.00041 0.00554 0.00650 30 4PZ 0.00024 0.00013 0.00023 -0.00264 -0.00260 31 4 H 1S 0.00438 0.00244 -0.00422 -0.00921 -0.02156 32 2S 0.00585 0.00325 -0.00564 -0.02156 -0.03688 33 3S 0.00295 0.00164 -0.00284 -0.01616 -0.02424 34 4PX -0.00073 -0.00041 0.00020 0.00142 0.00344 35 4PY -0.00048 -0.00027 -0.00041 0.00554 0.00650 36 4PZ 0.00024 0.00013 -0.00023 -0.00264 -0.00260 21 22 23 24 25 21 3S 0.03059 22 4PX 0.00000 0.00066 23 4PY -0.00452 0.00000 0.00139 24 4PZ 0.00082 0.00000 -0.00022 0.00115 25 3 H 1S -0.01616 -0.00550 -0.00154 -0.00264 0.08311 26 2S -0.02424 -0.00735 -0.00027 -0.00260 0.10174 27 3S -0.01136 -0.00371 0.00110 -0.00257 0.04607 28 4PX -0.00281 -0.00027 -0.00030 -0.00035 0.00856 29 4PY 0.00266 -0.00053 -0.00075 0.00014 0.00494 30 4PZ -0.00257 -0.00030 0.00023 0.00088 0.00238 31 4 H 1S -0.01616 0.00550 -0.00154 -0.00264 -0.00921 32 2S -0.02424 0.00735 -0.00027 -0.00260 -0.02156 33 3S -0.01136 0.00371 0.00110 -0.00257 -0.01616 34 4PX 0.00281 -0.00027 0.00030 0.00035 -0.00409 35 4PY 0.00266 0.00053 -0.00075 0.00014 -0.00400 36 4PZ -0.00257 0.00030 0.00023 0.00088 -0.00264 26 27 28 29 30 26 2S 0.12778 27 3S 0.05887 0.03059 28 4PX 0.00989 0.00391 0.00121 29 4PY 0.00571 0.00226 0.00032 0.00084 30 4PZ 0.00411 0.00082 0.00019 0.00011 0.00115 31 4 H 1S -0.02156 -0.01616 0.00409 -0.00400 -0.00264 32 2S -0.03688 -0.02424 0.00391 -0.00623 -0.00260 33 3S -0.02424 -0.01136 0.00090 -0.00377 -0.00257 34 4PX -0.00391 -0.00090 -0.00099 0.00012 0.00005 35 4PY -0.00623 -0.00377 -0.00012 -0.00003 -0.00038 36 4PZ -0.00260 -0.00257 -0.00005 -0.00038 0.00088 31 32 33 34 35 31 4 H 1S 0.08311 32 2S 0.10174 0.12778 33 3S 0.04607 0.05887 0.03059 34 4PX -0.00856 -0.00989 -0.00391 0.00121 35 4PY 0.00494 0.00571 0.00226 -0.00032 0.00084 36 4PZ 0.00238 0.00411 0.00082 -0.00019 0.00011 36 36 4PZ 0.00115 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 0.64923 2 2S 0.50255 0.50325 3 2PX 0.00000 0.00000 0.09726 4 2PY 0.00000 0.00000 0.00000 0.09726 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.14258 6 3S -0.03630 -0.07330 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.08678 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.08678 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12137 10 4S -0.01431 -0.02544 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.01871 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.01871 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.05182 14 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S -0.00023 -0.00033 0.00000 0.00633 0.00108 20 2S -0.00146 -0.00240 0.00000 0.01244 0.00118 21 3S 0.00013 0.00019 0.00000 0.00208 0.00032 22 4PX 0.00000 0.00000 0.00066 0.00000 0.00000 23 4PY -0.00052 -0.00077 0.00000 0.00147 0.00064 24 4PZ -0.00013 -0.00021 0.00000 0.00051 0.00036 25 3 H 1S -0.00023 -0.00033 0.00475 0.00158 0.00108 26 2S -0.00146 -0.00240 0.00933 0.00311 0.00118 27 3S 0.00013 0.00019 0.00156 0.00052 0.00032 28 4PX -0.00039 -0.00057 0.00044 0.00082 0.00048 29 4PY -0.00013 -0.00019 0.00082 0.00004 0.00016 30 4PZ -0.00013 -0.00021 0.00038 0.00013 0.00036 31 4 H 1S -0.00023 -0.00033 0.00475 0.00158 0.00108 32 2S -0.00146 -0.00240 0.00933 0.00311 0.00118 33 3S 0.00013 0.00019 0.00156 0.00052 0.00032 34 4PX -0.00039 -0.00057 0.00044 0.00082 0.00048 35 4PY -0.00013 -0.00019 0.00082 0.00004 0.00016 36 4PZ -0.00013 -0.00021 0.00038 0.00013 0.00036 6 7 8 9 10 6 3S 0.53390 7 3PX 0.00000 0.20145 8 3PY 0.00000 0.00000 0.20145 9 3PZ 0.00000 0.00000 0.00000 0.26883 10 4S 0.30011 0.00000 0.00000 0.00000 0.31257 11 4PX 0.00000 0.08247 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.08247 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.21745 0.00000 14 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 0.01303 0.00000 0.03731 0.00623 0.01088 20 2S 0.03034 0.00000 0.05649 0.00529 0.02545 21 3S -0.00234 0.00000 0.01146 0.00166 -0.00887 22 4PX 0.00000 0.00307 0.00000 0.00000 0.00000 23 4PY 0.00652 0.00000 0.00337 0.00187 0.00247 24 4PZ 0.00207 0.00000 0.00150 0.00243 0.00149 25 3 H 1S 0.01303 0.02798 0.00933 0.00623 0.01088 26 2S 0.03034 0.04237 0.01412 0.00529 0.02545 27 3S -0.00234 0.00859 0.00286 0.00166 -0.00887 28 4PX 0.00489 0.00086 0.00243 0.00140 0.00185 29 4PY 0.00163 0.00243 0.00071 0.00047 0.00062 30 4PZ 0.00207 0.00112 0.00037 0.00243 0.00149 31 4 H 1S 0.01303 0.02798 0.00933 0.00623 0.01088 32 2S 0.03034 0.04237 0.01412 0.00529 0.02545 33 3S -0.00234 0.00859 0.00286 0.00166 -0.00887 34 4PX 0.00489 0.00086 0.00243 0.00140 0.00185 35 4PY 0.00163 0.00243 0.00071 0.00047 0.00062 36 4PZ 0.00207 0.00112 0.00037 0.00243 0.00149 11 12 13 14 15 11 4PX 0.08179 12 4PY 0.00000 0.08179 13 4PZ 0.00000 0.00000 0.43418 14 5D 0 0.00000 0.00000 0.00000 0.00079 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00125 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 0.00000 0.02857 0.00767 -0.00008 0.00000 20 2S 0.00000 0.05651 0.00789 -0.00001 0.00000 21 3S 0.00000 0.01846 0.00528 -0.00001 0.00000 22 4PX 0.00246 0.00000 0.00000 0.00000 0.00012 23 4PY 0.00000 0.00000 0.00099 0.00000 0.00000 24 4PZ 0.00000 0.00053 0.00550 0.00020 0.00000 25 3 H 1S 0.02143 0.00714 0.00767 -0.00008 0.00140 26 2S 0.04238 0.01413 0.00789 -0.00001 0.00098 27 3S 0.01384 0.00461 0.00528 -0.00001 0.00007 28 4PX -0.00025 0.00086 0.00075 0.00000 0.00005 29 4PY 0.00086 0.00098 0.00025 0.00000 0.00011 30 4PZ 0.00040 0.00013 0.00550 0.00020 -0.00007 31 4 H 1S 0.02143 0.00714 0.00767 -0.00008 0.00140 32 2S 0.04238 0.01413 0.00789 -0.00001 0.00098 33 3S 0.01384 0.00461 0.00528 -0.00001 0.00007 34 4PX -0.00025 0.00086 0.00075 0.00000 0.00005 35 4PY 0.00086 0.00098 0.00025 0.00000 0.00011 36 4PZ 0.00040 0.00013 0.00550 0.00020 -0.00007 16 17 18 19 20 16 5D-1 0.00125 17 5D+2 0.00000 0.00039 18 5D-2 0.00000 0.00000 0.00039 19 2 H 1S 0.00187 0.00127 0.00000 0.08311 20 2S 0.00131 0.00088 0.00000 0.07186 0.12778 21 3S 0.00010 0.00006 0.00000 0.01721 0.04644 22 4PX 0.00000 0.00000 -0.00017 0.00000 0.00000 23 4PY 0.00017 0.00004 0.00000 0.00000 0.00000 24 4PZ -0.00009 0.00005 0.00000 0.00000 0.00000 25 3 H 1S 0.00047 0.00032 0.00095 -0.00003 -0.00133 26 2S 0.00033 0.00022 0.00066 -0.00133 -0.00790 27 3S 0.00002 0.00002 0.00005 -0.00246 -0.00914 28 4PX 0.00011 -0.00004 0.00003 -0.00003 -0.00029 29 4PY 0.00002 -0.00007 -0.00004 0.00018 0.00093 30 4PZ -0.00002 0.00001 0.00004 0.00000 0.00000 31 4 H 1S 0.00047 0.00032 0.00095 -0.00003 -0.00133 32 2S 0.00033 0.00022 0.00066 -0.00133 -0.00790 33 3S 0.00002 0.00002 0.00005 -0.00246 -0.00914 34 4PX 0.00011 -0.00004 0.00003 -0.00003 -0.00029 35 4PY 0.00002 -0.00007 -0.00004 0.00018 0.00093 36 4PZ -0.00002 0.00001 0.00004 0.00000 0.00000 21 22 23 24 25 21 3S 0.03059 22 4PX 0.00000 0.00066 23 4PY 0.00000 0.00000 0.00139 24 4PZ 0.00000 0.00000 0.00000 0.00115 25 3 H 1S -0.00246 0.00010 0.00005 0.00000 0.08311 26 2S -0.00914 0.00061 0.00004 0.00000 0.07186 27 3S -0.00699 0.00027 -0.00014 0.00000 0.01721 28 4PX -0.00020 0.00001 0.00003 0.00000 0.00000 29 4PY 0.00033 0.00005 0.00009 0.00000 0.00000 30 4PZ 0.00000 0.00000 0.00000 0.00003 0.00000 31 4 H 1S -0.00246 0.00010 0.00005 0.00000 -0.00003 32 2S -0.00914 0.00061 0.00004 0.00000 -0.00133 33 3S -0.00699 0.00027 -0.00014 0.00000 -0.00246 34 4PX -0.00020 0.00001 0.00003 0.00000 0.00015 35 4PY 0.00033 0.00005 0.00009 0.00000 0.00000 36 4PZ 0.00000 0.00000 0.00000 0.00003 0.00000 26 27 28 29 30 26 2S 0.12778 27 3S 0.04644 0.03059 28 4PX 0.00000 0.00000 0.00121 29 4PY 0.00000 0.00000 0.00000 0.00084 30 4PZ 0.00000 0.00000 0.00000 0.00000 0.00115 31 4 H 1S -0.00133 -0.00246 0.00015 0.00000 0.00000 32 2S -0.00790 -0.00914 0.00065 0.00000 0.00000 33 3S -0.00914 -0.00699 0.00013 0.00000 0.00000 34 4PX 0.00065 0.00013 0.00017 0.00000 0.00000 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00003 31 32 33 34 35 31 4 H 1S 0.08311 32 2S 0.07186 0.12778 33 3S 0.01721 0.04644 0.03059 34 4PX 0.00000 0.00000 0.00000 0.00121 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00084 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 36 4PZ 0.00115 Gross orbital populations: 1 1 1 N 1S 1.09459 2 2S 0.89656 3 2PX 0.23797 4 2PY 0.23797 5 2PZ 0.32652 6 3S 0.87324 7 3PX 0.54049 8 3PY 0.54049 9 3PZ 0.66012 10 4S 0.66714 11 4PX 0.34275 12 4PY 0.34275 13 4PZ 0.78545 14 5D 0 0.00110 15 5D+1 0.00647 16 5D-1 0.00647 17 5D+2 0.00359 18 5D-2 0.00359 19 2 H 1S 0.27846 20 2S 0.40455 21 3S 0.08585 22 4PX 0.00886 23 4PY 0.01779 24 4PZ 0.01540 25 3 H 1S 0.27846 26 2S 0.40455 27 3S 0.08585 28 4PX 0.01556 29 4PY 0.01110 30 4PZ 0.01540 31 4 H 1S 0.27846 32 2S 0.40455 33 3S 0.08585 34 4PX 0.01556 35 4PY 0.01110 36 4PZ 0.01540 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.449333 0.372638 0.372638 0.372638 2 H 0.372638 0.515717 -0.038719 -0.038719 3 H 0.372638 -0.038719 0.515717 -0.038719 4 H 0.372638 -0.038719 -0.038719 0.515717 Mulliken charges: 1 1 N -0.567248 2 H 0.189083 3 H 0.189083 4 H 0.189083 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.412834 2 H 0.137611 3 H 0.137611 4 H 0.137611 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.4129 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.7160 Tot= 1.7160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2030 YY= -6.2030 ZZ= -8.8967 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8979 YY= 0.8979 ZZ= -1.7958 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8069 ZZZ= -1.4035 XYY= 0.0000 XXY= -0.8069 XXZ= -0.8054 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8054 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.0708 YYYY= -10.0708 ZZZZ= -10.1598 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3307 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.3569 XXZZ= -3.4220 YYZZ= -3.4220 XXYZ= 0.3307 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.191558701616D+01 E-N=-1.561026858237D+02 KE= 5.639490892916D+01 Symmetry A' KE= 5.373295244968D+01 Symmetry A" KE= 2.661956479486D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.278482 22.052978 2 (A1)--O -0.847322 1.832761 3 (E)--O -0.456311 1.330978 4 (E)--O -0.456311 1.330978 5 (A1)--O -0.258492 1.649759 6 (A1)--V 0.039002 0.696534 7 (E)--V 0.117124 0.735323 8 (E)--V 0.117124 0.735323 9 (E)--V 0.344755 1.008836 10 (E)--V 0.344755 1.008836 11 (A1)--V 0.474219 1.482749 12 (A1)--V 0.599065 2.058755 13 (E)--V 0.718802 2.207392 14 (E)--V 0.718802 2.207392 15 (A1)--V 0.895221 2.720962 16 (E)--V 1.112313 1.880171 17 (E)--V 1.112313 1.880171 18 (A2)--V 1.527947 2.187989 19 (A1)--V 1.553218 2.514183 20 (E)--V 1.638548 2.397085 21 (E)--V 1.638548 2.397085 22 (E)--V 1.860292 3.149423 23 (E)--V 1.860292 3.149423 24 (A1)--V 2.115949 3.843882 25 (E)--V 2.382305 3.399286 26 (E)--V 2.382305 3.399286 27 (A1)--V 2.533496 3.815619 28 (E)--V 2.645500 3.846396 29 (E)--V 2.645500 3.846396 30 (A1)--V 2.785874 4.721021 31 (E)--V 3.046717 5.661740 32 (E)--V 3.046717 5.661740 33 (A1)--V 3.942790 8.780301 34 (E)--V 4.718506 9.030069 35 (E)--V 4.718506 9.030069 36 (A1)--V 35.603342 89.021722 Total kinetic energy from orbitals= 5.639490892916D+01 Exact polarizability: 10.325 0.000 10.325 0.000 0.000 8.068 Approx polarizability: 12.732 0.000 12.732 0.000 0.000 9.410 ******************************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: Yuan's new NH3 optimisation Storage needed: 4116 in NPA, 5326 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99966 -14.09906 2 N 1 S Val( 2S) 1.50236 -0.59966 3 N 1 S Ryd( 3S) 0.00061 0.87603 4 N 1 S Ryd( 4S) 0.00000 35.35549 5 N 1 px Val( 2p) 1.33216 -0.17201 6 N 1 px Ryd( 3p) 0.00138 0.60922 7 N 1 px Ryd( 4p) 0.00000 4.21160 8 N 1 py Val( 2p) 1.33216 -0.17201 9 N 1 py Ryd( 3p) 0.00138 0.60922 10 N 1 py Ryd( 4p) 0.00000 4.21160 11 N 1 pz Val( 2p) 1.82885 -0.21507 12 N 1 pz Ryd( 3p) 0.00467 0.62852 13 N 1 pz Ryd( 4p) 0.00007 3.81260 14 N 1 dxy Ryd( 3d) 0.00030 2.68831 15 N 1 dxz Ryd( 3d) 0.00163 2.57991 16 N 1 dyz Ryd( 3d) 0.00163 2.57991 17 N 1 dx2y2 Ryd( 3d) 0.00030 2.68831 18 N 1 dz2 Ryd( 3d) 0.00130 2.34017 19 H 2 S Val( 1S) 0.66055 0.07609 20 H 2 S Ryd( 2S) 0.00144 0.52193 21 H 2 S Ryd( 3S) 0.00011 1.94772 22 H 2 px Ryd( 2p) 0.00036 1.60234 23 H 2 py Ryd( 2p) 0.00047 2.47734 24 H 2 pz Ryd( 2p) 0.00091 1.71121 25 H 3 S Val( 1S) 0.66055 0.07609 26 H 3 S Ryd( 2S) 0.00144 0.52193 27 H 3 S Ryd( 3S) 0.00011 1.94772 28 H 3 px Ryd( 2p) 0.00044 2.25859 29 H 3 py Ryd( 2p) 0.00039 1.82109 30 H 3 pz Ryd( 2p) 0.00091 1.71121 31 H 4 S Val( 1S) 0.66055 0.07609 32 H 4 S Ryd( 2S) 0.00144 0.52193 33 H 4 S Ryd( 3S) 0.00011 1.94772 34 H 4 px Ryd( 2p) 0.00044 2.25859 35 H 4 py Ryd( 2p) 0.00039 1.82109 36 H 4 pz Ryd( 2p) 0.00091 1.71121 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.00847 1.99966 5.99554 0.01327 8.00847 H 2 0.33616 0.00000 0.66055 0.00329 0.66384 H 3 0.33616 0.00000 0.66055 0.00329 0.66384 H 4 0.33616 0.00000 0.66055 0.00329 0.66384 ======================================================================= * Total * 0.00000 1.99966 7.97720 0.02315 10.00000 Natural Population -------------------------------------------------------- Core 1.99966 ( 99.9828% of 2) Valence 7.97720 ( 99.7150% of 8) Natural Minimal Basis 9.97685 ( 99.7685% of 10) Natural Rydberg Basis 0.02315 ( 0.2315% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.50)2p( 4.49)3p( 0.01)3d( 0.01) H 2 1S( 0.66) H 3 1S( 0.66) H 4 1S( 0.66) 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 9.99146 0.00854 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99966 ( 99.983% of 2) Valence Lewis 7.99180 ( 99.898% of 8) ================== ============================ Total Lewis 9.99146 ( 99.915% of 10) ----------------------------------------------------- Valence non-Lewis 0.00002 ( 0.000% of 10) Rydberg non-Lewis 0.00852 ( 0.085% of 10) ================== ============================ Total non-Lewis 0.00854 ( 0.085% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99900) BD ( 1) N 1 - H 2 ( 66.93%) 0.8181* N 1 s( 25.10%)p 2.98( 74.80%)d 0.00( 0.10%) 0.0000 0.5010 -0.0070 0.0000 0.0000 0.0000 0.0000 0.8155 0.0263 -0.0008 -0.2868 0.0020 -0.0039 0.0000 0.0000 -0.0285 -0.0123 -0.0018 ( 33.07%) 0.5750* H 2 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0002 0.0000 0.0000 -0.0261 0.0032 2. (1.99900) BD ( 1) N 1 - H 3 ( 66.93%) 0.8181* N 1 s( 25.10%)p 2.98( 74.80%)d 0.00( 0.10%) 0.0000 0.5010 -0.0070 0.0000 -0.7062 -0.0227 0.0007 -0.4077 -0.0131 0.0004 -0.2868 0.0020 -0.0039 0.0106 0.0247 0.0142 0.0061 -0.0018 ( 33.07%) 0.5750* H 3 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0002 0.0000 0.0226 0.0130 0.0032 3. (1.99900) BD ( 1) N 1 - H 4 ( 66.93%) 0.8181* N 1 s( 25.10%)p 2.98( 74.80%)d 0.00( 0.10%) 0.0000 0.5010 -0.0070 0.0000 0.7062 0.0227 -0.0007 -0.4077 -0.0131 0.0004 -0.2868 0.0020 -0.0039 -0.0106 -0.0247 0.0142 0.0061 -0.0018 ( 33.07%) 0.5750* H 4 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0002 0.0000 -0.0226 0.0130 0.0032 4. (1.99966) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 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 0.0000 5. (1.99480) LP ( 1) N 1 s( 24.65%)p 3.05( 75.28%)d 0.00( 0.06%) 0.0001 0.4963 0.0144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8663 -0.0483 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0254 6. (0.00000) RY*( 1) N 1 s( 99.97%)p 0.00( 0.03%)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%) 10. (0.00000) 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(100.00%) 12. (0.00000) RY*( 7) N 1 s( 0.04%)p99.99( 99.96%)d 0.00( 0.00%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 15. (0.00000) RY*(10) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 16. (0.00000) RY*(11) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 17. (0.00000) RY*(12) N 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 18. (0.00000) RY*(13) N 1 s( 0.02%)p 1.81( 0.04%)d99.99( 99.93%) 19. (0.00199) RY*( 1) H 2 s( 66.00%)p 0.52( 34.00%) 0.0044 0.8120 -0.0238 0.0000 0.0918 -0.5759 20. (0.00039) RY*( 2) H 2 s( 37.37%)p 1.68( 62.63%) -0.0047 0.5739 0.2104 0.0000 -0.0887 0.7864 21. (0.00036) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 22. (0.00010) RY*( 4) H 2 s( 90.65%)p 0.10( 9.35%) 23. (0.00000) RY*( 5) H 2 s( 6.05%)p15.52( 93.95%) 24. (0.00199) RY*( 1) H 3 s( 66.00%)p 0.52( 34.00%) 0.0044 0.8120 -0.0238 -0.0795 -0.0459 -0.5759 25. (0.00039) RY*( 2) H 3 s( 37.37%)p 1.68( 62.63%) -0.0047 0.5739 0.2104 0.0768 0.0443 0.7864 26. (0.00036) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.5000 0.8660 0.0000 27. (0.00010) RY*( 4) H 3 s( 90.65%)p 0.10( 9.35%) 28. (0.00000) RY*( 5) H 3 s( 6.05%)p15.52( 93.95%) 29. (0.00199) RY*( 1) H 4 s( 66.00%)p 0.52( 34.00%) 0.0044 0.8120 -0.0238 0.0795 -0.0459 -0.5759 30. (0.00039) RY*( 2) H 4 s( 37.37%)p 1.68( 62.63%) -0.0047 0.5739 0.2104 -0.0768 0.0443 0.7864 31. (0.00036) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.5000 0.8660 0.0000 32. (0.00010) RY*( 4) H 4 s( 90.65%)p 0.10( 9.35%) 33. (0.00000) RY*( 5) H 4 s( 6.05%)p15.52( 93.95%) 34. (0.00001) BD*( 1) N 1 - H 2 ( 33.07%) 0.5750* N 1 s( 25.10%)p 2.98( 74.80%)d 0.00( 0.10%) ( 66.93%) -0.8181* H 2 s( 99.93%)p 0.00( 0.07%) 35. (0.00001) BD*( 1) N 1 - H 3 ( 33.07%) 0.5750* N 1 s( 25.10%)p 2.98( 74.80%)d 0.00( 0.10%) ( 66.93%) -0.8181* H 3 s( 99.93%)p 0.00( 0.07%) 36. (0.00001) BD*( 1) N 1 - H 4 ( 33.07%) 0.5750* N 1 s( 25.10%)p 2.98( 74.80%)d 0.00( 0.10%) ( 66.93%) -0.8181* H 4 s( 99.93%)p 0.00( 0.07%) 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 2 112.3 90.0 108.9 90.0 3.4 -- -- -- 2. BD ( 1) N 1 - H 3 112.3 210.0 108.9 210.0 3.4 -- -- -- 3. BD ( 1) N 1 - H 4 112.3 330.0 108.9 330.0 3.4 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 4. CR ( 1) N 1 / 22. RY*( 4) H 2 0.93 15.89 0.109 4. CR ( 1) N 1 / 27. RY*( 4) H 3 0.93 15.89 0.109 4. CR ( 1) N 1 / 32. RY*( 4) H 4 0.93 15.89 0.109 5. LP ( 1) N 1 / 19. RY*( 1) H 2 1.87 1.29 0.044 5. LP ( 1) N 1 / 24. RY*( 1) H 3 1.87 1.29 0.044 5. LP ( 1) N 1 / 29. RY*( 1) H 4 1.87 1.29 0.044 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99900 -0.61918 2. BD ( 1) N 1 - H 3 1.99900 -0.61918 3. BD ( 1) N 1 - H 4 1.99900 -0.61918 4. CR ( 1) N 1 1.99966 -14.09893 22(v),27(v),32(v) 5. LP ( 1) N 1 1.99480 -0.33093 19(v),24(v),29(v) 6. RY*( 1) N 1 0.00000 0.87746 7. RY*( 2) N 1 0.00000 35.35549 8. RY*( 3) N 1 0.00000 0.60482 9. RY*( 4) N 1 0.00000 4.21152 10. RY*( 5) N 1 0.00000 0.60482 11. RY*( 6) N 1 0.00000 4.21152 12. RY*( 7) N 1 0.00000 0.63083 13. RY*( 8) N 1 0.00000 3.81296 14. RY*( 9) N 1 0.00000 2.68648 15. RY*( 10) N 1 0.00000 2.57837 16. RY*( 11) N 1 0.00000 2.57805 17. RY*( 12) N 1 0.00000 2.68680 18. RY*( 13) N 1 0.00000 2.34082 19. RY*( 1) H 2 0.00199 0.96011 20. RY*( 2) H 2 0.00039 1.49247 21. RY*( 3) H 2 0.00036 1.60234 22. RY*( 4) H 2 0.00010 1.79487 23. RY*( 5) H 2 0.00000 2.40722 24. RY*( 1) H 3 0.00199 0.96011 25. RY*( 2) H 3 0.00039 1.49247 26. RY*( 3) H 3 0.00036 1.60234 27. RY*( 4) H 3 0.00010 1.79487 28. RY*( 5) H 3 0.00000 2.40722 29. RY*( 1) H 4 0.00199 0.96011 30. RY*( 2) H 4 0.00039 1.49247 31. RY*( 3) H 4 0.00036 1.60234 32. RY*( 4) H 4 0.00010 1.79487 33. RY*( 5) H 4 0.00000 2.40722 34. BD*( 1) N 1 - H 2 0.00001 0.42646 35. BD*( 1) N 1 - H 3 0.00001 0.42646 36. BD*( 1) N 1 - H 4 0.00001 0.42646 ------------------------------- Total Lewis 9.99146 ( 99.9146%) Valence non-Lewis 0.00002 ( 0.0002%) Rydberg non-Lewis 0.00852 ( 0.0852%) ------------------------------- 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 --- -0.0320 -0.0146 0.0009 2.0841 8.0300 8.0326 Low frequencies --- 1071.7638 1681.8501 1681.8501 Diagonal vibrational polarizability: 0.1791372 0.1791383 3.9431243 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 -- 1071.7638 1681.8501 1681.8501 Red. masses -- 1.1811 1.0658 1.0658 Frc consts -- 0.7993 1.7762 1.7762 IR Inten -- 168.2358 18.8116 18.8117 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 -0.54 -0.13 4 1 -0.18 0.10 -0.53 0.08 0.39 -0.22 -0.39 -0.54 -0.13 4 5 6 A1 E E Frequencies -- 3460.8962 3579.9239 3579.9239 Red. masses -- 1.0264 1.0890 1.0890 Frc consts -- 7.2435 8.2230 8.2230 IR Inten -- 0.7563 0.0787 0.0787 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.04 0.00 0.08 0.00 0.08 0.00 0.00 2 1 0.00 0.55 -0.18 0.00 -0.76 0.30 0.02 0.00 0.00 3 1 -0.48 -0.27 -0.18 -0.34 -0.17 -0.15 -0.56 -0.34 -0.26 4 1 0.48 -0.27 -0.18 0.34 -0.17 -0.15 -0.56 0.34 0.26 ------------------- - 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 -- 6.08949 6.08949 9.53038 X 0.16018 0.98709 0.00000 Y 0.98709 -0.16018 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.22350 14.22350 9.08818 Rotational constants (GHZ): 296.36996 296.36996 189.36725 Zero-point vibrational energy 90056.1 (Joules/Mol) 21.52393 (Kcal/Mol) Vibrational temperatures: 1542.03 2419.80 2419.80 4979.45 5150.71 (Kelvin) 5150.71 Zero-point correction= 0.034301 (Hartree/Particle) Thermal correction to Energy= 0.037166 Thermal correction to Enthalpy= 0.038110 Thermal correction to Gibbs Free Energy= 0.016267 Sum of electronic and zero-point Energies= -56.541735 Sum of electronic and thermal Energies= -56.538870 Sum of electronic and thermal Enthalpies= -56.537926 Sum of electronic and thermal Free Energies= -56.559769 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.322 6.345 45.971 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.450 Vibrational 21.544 0.383 0.081 Q Log10(Q) Ln(Q) Total Bot 0.329310D-07 -7.482395 -17.228850 Total V=0 0.197123D+09 8.294737 19.099337 Vib (Bot) 0.168112D-15 -15.774401 -36.321900 Vib (V=0) 0.100631D+01 0.002730 0.006287 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.709351D+02 1.850861 4.261765 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000012856 2 1 0.000000000 0.000000918 -0.000004285 3 1 0.000000795 -0.000000459 -0.000004285 4 1 -0.000000795 -0.000000459 -0.000004285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012856 RMS 0.000004310 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004764 RMS 0.000003311 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 0.44783 R2 -0.00144 0.44783 R3 -0.00144 -0.00144 0.44783 A1 0.00834 0.00834 -0.00781 0.05351 A2 0.02042 -0.00232 0.02302 -0.04176 0.13543 A3 -0.00232 0.02042 0.02302 -0.04176 -0.02120 D1 -0.01759 -0.01759 -0.01178 -0.02329 -0.00383 A3 D1 A3 0.13543 D1 -0.00383 0.02987 ITU= 0 Eigenvalues --- 0.04351 0.14744 0.15487 0.44914 0.45103 Eigenvalues --- 0.45177 Angle between quadratic step and forces= 29.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.71D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91956 0.00000 0.00000 -0.00001 -0.00001 1.91954 R2 1.91956 0.00000 0.00000 -0.00001 -0.00001 1.91954 R3 1.91956 0.00000 0.00000 -0.00001 -0.00001 1.91954 A1 1.85792 0.00000 0.00000 0.00006 0.00006 1.85798 A2 1.85792 0.00000 0.00000 0.00006 0.00006 1.85798 A3 1.85792 0.00000 0.00000 0.00006 0.00006 1.85798 D1 -1.97695 0.00000 0.00000 -0.00012 -0.00012 -1.97707 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000075 0.001800 YES RMS Displacement 0.000037 0.001200 YES Predicted change in Energy=-6.103044D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0158 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0158 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0158 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.4509 -DE/DX = 0.0 ! ! A2 A(2,1,4) 106.4509 -DE/DX = 0.0 ! ! A3 A(3,1,4) 106.4509 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -113.2708 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-003|Freq|RB3LYP|6-311G(d,p)|H3N1|YQ618| 18-Feb-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-311G(d,p) Freq||Yuan's new NH3 optimisation||0,1|N,0.,0.,-0.09486861 72|H,-0.0000000006,-0.9395133676,0.2913139271|H,-0.8136424432,0.469756 6843,0.2913139271|H,0.8136424438,0.4697566833,0.2913139271||Version=EM 64W-G09RevD.01|State=1-A1|HF=-56.5760358|RMSD=5.293e-010|RMSF=4.310e-0 06|ZeroPoint=0.0343006|Thermal=0.0371656|Dipole=0.,0.,0.6751201|Dipole Deriv=-0.3175081,0.,0.,0.,-0.3175079,0.0000022,0.,0.0000017,-0.6034851 ,0.170438,0.,0.,0.,0.0412339,0.0950309,0.,0.1664975,0.2011617,0.073535 ,0.0559474,0.0823004,0.055947,0.138137,-0.047516,0.1441915,-0.0832492, 0.2011617,0.073535,-0.0559474,-0.0823004,-0.055947,0.138137,-0.047516, -0.1441915,-0.0832492,0.2011617|Polar=10.3246751,0.,10.3246741,0.,0.00 00225,8.0678972|PG=C03V [C3(N1),3SGV(H1)]|NImag=0||0.63348469,0.,0.633 48450,0.,-0.00000011,0.22002827,-0.06025043,0.,0.,0.05930327,0.,-0.362 07261,0.11712319,0.,0.39767148,0.,0.17358701,-0.07334276,0.,-0.1382569 2,0.07201587,-0.28661710,0.13069280,0.10143164,0.00047361,-0.00231534, 0.00200267,0.31307943,0.13069286,-0.13570596,-0.05856157,0.03396523,-0 .01779946,-0.01766504,-0.14651774,0.14389532,0.15033078,-0.08679348,-0 .07334276,-0.01429703,0.01056688,0.00066345,-0.11973400,0.06912846,0.0 7201587,-0.28661710,-0.13069279,-0.10143164,0.00047361,0.00231534,-0.0 0200267,-0.02693600,-0.01814028,-0.01629970,0.31307943,-0.13069286,-0. 13570596,-0.05856157,-0.03396523,-0.01779946,-0.01766504,0.01814028,0. 00961014,0.00709815,0.14651774,0.14389532,-0.15033078,-0.08679348,-0.0 7334276,0.01429703,0.01056688,0.00066345,0.01629970,0.00709815,0.00066 345,0.11973400,0.06912846,0.07201587||0.,0.,-0.00001286,0.,-0.00000092 ,0.00000429,-0.00000079,0.00000046,0.00000429,0.00000079,0.00000046,0. 00000429|||@ EVANS BOLDLY PUT 50 ATM. OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN. THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE OBTAINED THE SPECTRA SHOWN IN FIGURE 8. A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969) Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 18 10:37:13 2019.