Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 796. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Mar-2016 ****************************************** %chk=H:\PHunt_nh3_optf_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ---------------- nh3 optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.14466 H 0. 1.1802 -0.33753 H 1.02208 -0.5901 -0.33753 H -1.02208 -0.5901 -0.33753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2749 estimate D2E/DX2 ! ! R2 R(1,3) 1.2749 estimate D2E/DX2 ! ! R3 R(1,4) 1.2749 estimate D2E/DX2 ! ! A1 A(2,1,3) 106.5846 estimate D2E/DX2 ! ! A2 A(2,1,4) 106.5846 estimate D2E/DX2 ! ! A3 A(3,1,4) 106.5846 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 113.5434 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 0.144656 2 1 0 0.000000 1.180198 -0.337530 3 1 0 1.022081 -0.590099 -0.337530 4 1 0 -1.022081 -0.590099 -0.337530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.274900 0.000000 3 H 1.274900 2.044163 0.000000 4 H 1.274900 2.044163 2.044163 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 0.144656 2 1 0 0.000000 1.180198 -0.337530 3 1 0 1.022081 -0.590099 -0.337530 4 1 0 -1.022081 -0.590099 -0.337530 --------------------------------------------------------------------- Rotational constants (GHZ): 188.3079998 188.3079998 120.0054946 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.4931587002 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 4.60D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=993785. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.4634200861 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0214 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.37263 -0.76484 -0.39338 -0.39338 -0.25438 Alpha virt. eigenvalues -- -0.00050 0.07851 0.07851 0.67328 0.72813 Alpha virt. eigenvalues -- 0.72813 0.74276 0.78599 0.78599 1.06528 Alpha virt. eigenvalues -- 1.48343 1.48343 1.69714 1.84310 1.84310 Alpha virt. eigenvalues -- 2.00284 2.16159 2.16159 2.42823 2.49928 Alpha virt. eigenvalues -- 2.49928 2.73203 3.16856 3.16856 3.70783 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.37263 -0.76484 -0.39338 -0.39338 -0.25438 1 1 N 1S 0.99297 -0.20502 0.00000 0.00000 -0.08005 2 2S 0.03373 0.44234 0.00000 0.00000 0.17076 3 2PX 0.00000 0.00000 0.44974 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.44974 0.00000 5 2PZ -0.00138 -0.08654 0.00000 0.00000 0.53616 6 3S 0.00292 0.48541 0.00000 0.00000 0.38132 7 3PX 0.00000 0.00000 0.25121 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.25121 0.00000 9 3PZ 0.00055 -0.05141 0.00000 0.00000 0.41415 10 4XX -0.00784 -0.00347 0.00000 -0.01054 -0.00134 11 4YY -0.00784 -0.00347 0.00000 0.01054 -0.00134 12 4ZZ -0.00778 -0.01141 0.00000 0.00000 -0.03276 13 4XY 0.00000 0.00000 -0.01218 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02510 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02510 0.00000 16 2 H 1S 0.00022 0.10413 0.00000 0.26209 -0.09258 17 2S -0.00017 0.03099 0.00000 0.26272 -0.13758 18 3PX 0.00000 0.00000 0.00845 0.00000 0.00000 19 3PY -0.00012 -0.01303 0.00000 -0.01257 0.00460 20 3PZ 0.00002 0.00468 0.00000 0.00692 0.01120 21 3 H 1S 0.00022 0.10413 0.22697 -0.13104 -0.09258 22 2S -0.00017 0.03099 0.22752 -0.13136 -0.13758 23 3PX -0.00011 -0.01129 -0.00731 0.00910 0.00399 24 3PY 0.00006 0.00652 0.00910 0.00320 -0.00230 25 3PZ 0.00002 0.00468 0.00599 -0.00346 0.01120 26 4 H 1S 0.00022 0.10413 -0.22697 -0.13104 -0.09258 27 2S -0.00017 0.03099 -0.22752 -0.13136 -0.13758 28 3PX 0.00011 0.01129 -0.00731 -0.00910 -0.00399 29 3PY 0.00006 0.00652 -0.00910 0.00320 -0.00230 30 3PZ 0.00002 0.00468 -0.00599 -0.00346 0.01120 6 7 8 9 10 (A1)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- -0.00050 0.07851 0.07851 0.67328 0.72813 1 1 N 1S -0.11571 0.00000 0.00000 -0.00860 0.00000 2 2S 0.20105 0.00000 0.00000 0.21478 0.00000 3 2PX 0.00000 0.00000 -0.48150 0.00000 -0.01003 4 2PY 0.00000 -0.48150 0.00000 0.00000 0.00000 5 2PZ -0.30103 0.00000 0.00000 -0.75412 0.00000 6 3S 1.07546 0.00000 0.00000 -0.76493 0.00000 7 3PX 0.00000 0.00000 -0.74759 0.00000 0.10965 8 3PY 0.00000 -0.74759 0.00000 0.00000 0.00000 9 3PZ -0.43550 0.00000 0.00000 0.82970 0.00000 10 4XX -0.03263 -0.01168 0.00000 -0.03726 0.00000 11 4YY -0.03263 0.01168 0.00000 -0.03726 0.00000 12 4ZZ -0.01304 0.00000 0.00000 0.06229 0.00000 13 4XY 0.00000 0.00000 -0.01349 0.00000 0.17391 14 4XZ 0.00000 0.00000 0.00621 0.00000 0.11731 15 4YZ 0.00000 0.00621 0.00000 0.00000 0.00000 16 2 H 1S -0.12540 0.17589 0.00000 -0.46122 0.00000 17 2S -0.66394 1.04040 0.00000 0.60577 0.00000 18 3PX 0.00000 0.00000 -0.01015 0.00000 0.06395 19 3PY -0.00933 0.01193 0.00000 -0.04466 0.00000 20 3PZ -0.00098 -0.00943 0.00000 0.01407 0.00000 21 3 H 1S -0.12540 -0.08794 0.15232 -0.46122 -0.83121 22 2S -0.66394 -0.52020 0.90101 0.60577 0.86528 23 3PX -0.00808 -0.00956 0.00641 -0.03868 0.03852 24 3PY 0.00466 -0.00463 -0.00956 0.02233 0.01468 25 3PZ -0.00098 0.00472 -0.00817 0.01407 0.01015 26 4 H 1S -0.12540 -0.08794 -0.15232 -0.46122 0.83121 27 2S -0.66394 -0.52020 -0.90101 0.60577 -0.86528 28 3PX 0.00808 0.00956 0.00641 0.03868 0.03852 29 3PY 0.00466 -0.00463 0.00956 0.02233 -0.01468 30 3PZ -0.00098 0.00472 0.00817 0.01407 -0.01015 11 12 13 14 15 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 0.72813 0.74276 0.78599 0.78599 1.06528 1 1 N 1S 0.00000 0.03030 0.00000 0.00000 -0.05805 2 2S 0.00000 -0.56621 0.00000 0.00000 -1.43999 3 2PX 0.00000 0.00000 -0.97682 0.00000 0.00000 4 2PY -0.01003 0.00000 0.00000 -0.97682 0.00000 5 2PZ 0.00000 -0.60658 0.00000 0.00000 0.22198 6 3S 0.00000 1.01193 0.00000 0.00000 3.02495 7 3PX 0.00000 0.00000 1.58291 0.00000 0.00000 8 3PY 0.10965 0.00000 0.00000 1.58291 0.00000 9 3PZ 0.00000 0.67303 0.00000 0.00000 -0.62235 10 4XX 0.15061 -0.04313 0.00000 0.01784 -0.37526 11 4YY -0.15061 -0.04313 0.00000 -0.01784 -0.37526 12 4ZZ 0.00000 -0.15753 0.00000 0.00000 -0.10675 13 4XY 0.00000 0.00000 0.02060 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00453 0.00000 0.00000 15 4YZ 0.11731 0.00000 0.00000 0.00453 0.00000 16 2 H 1S -0.95980 0.46521 0.00000 0.10974 -0.30374 17 2S 0.99914 -0.44002 0.00000 -0.94165 -0.47249 18 3PX 0.00000 0.00000 0.04505 0.00000 0.00000 19 3PY 0.03004 0.02061 0.00000 0.09062 -0.00138 20 3PZ 0.01172 0.03273 0.00000 -0.02159 -0.07868 21 3 H 1S 0.47990 0.46521 0.09504 -0.05487 -0.30374 22 2S -0.49957 -0.44002 -0.81549 0.47082 -0.47249 23 3PX 0.01468 0.01785 0.07923 -0.01973 -0.00119 24 3PY 0.05547 -0.01031 -0.01973 0.05645 0.00069 25 3PZ -0.00586 0.03273 -0.01870 0.01080 -0.07868 26 4 H 1S 0.47990 0.46521 -0.09504 -0.05487 -0.30374 27 2S -0.49957 -0.44002 0.81549 0.47082 -0.47249 28 3PX -0.01468 -0.01785 0.07923 0.01973 0.00119 29 3PY 0.05547 -0.01031 0.01973 0.05645 0.00069 30 3PZ -0.00586 0.03273 0.01870 0.01080 -0.07868 16 17 18 19 20 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 1.48343 1.48343 1.69714 1.84310 1.84310 1 1 N 1S 0.00000 0.00000 -0.00141 0.00000 0.00000 2 2S 0.00000 0.00000 0.42758 0.00000 0.00000 3 2PX 0.00000 -0.04280 0.00000 0.00000 0.26971 4 2PY -0.04280 0.00000 0.00000 0.26971 0.00000 5 2PZ 0.00000 0.00000 -0.14032 0.00000 0.00000 6 3S 0.00000 0.00000 -0.64766 0.00000 0.00000 7 3PX 0.00000 0.15366 0.00000 0.00000 -0.26778 8 3PY 0.15366 0.00000 0.00000 -0.26778 0.00000 9 3PZ 0.00000 0.00000 0.36911 0.00000 0.00000 10 4XX -0.41758 0.00000 -0.34846 0.43100 0.00000 11 4YY 0.41758 0.00000 -0.34846 -0.43100 0.00000 12 4ZZ 0.00000 0.00000 0.82118 0.00000 0.00000 13 4XY 0.00000 -0.48218 0.00000 0.00000 0.49768 14 4XZ 0.00000 0.57155 0.00000 0.00000 0.45147 15 4YZ 0.57155 0.00000 0.00000 0.45147 0.00000 16 2 H 1S -0.07008 0.00000 0.24615 0.47679 0.00000 17 2S -0.01360 0.00000 0.03109 -0.26578 0.00000 18 3PX 0.00000 -0.27963 0.00000 0.00000 0.10185 19 3PY 0.10323 0.00000 0.04518 0.42063 0.00000 20 3PZ 0.29100 0.00000 -0.24756 -0.03924 0.00000 21 3 H 1S 0.03504 -0.06069 0.24615 -0.23840 0.41291 22 2S 0.00680 -0.01178 0.03109 0.13289 -0.23017 23 3PX -0.16578 0.00751 0.03913 -0.13804 0.34093 24 3PY -0.18392 -0.16578 -0.02259 0.18154 -0.13804 25 3PZ -0.14550 0.25201 -0.24756 0.01962 -0.03398 26 4 H 1S 0.03504 0.06069 0.24615 -0.23840 -0.41291 27 2S 0.00680 0.01178 0.03109 0.13289 0.23017 28 3PX 0.16578 0.00751 -0.03913 0.13804 0.34093 29 3PY -0.18392 0.16578 -0.02259 0.18154 0.13804 30 3PZ -0.14550 -0.25201 -0.24756 0.01962 0.03398 21 22 23 24 25 (A2)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 2.00284 2.16159 2.16159 2.42823 2.49928 1 1 N 1S 0.00000 0.00000 0.00000 -0.01131 0.00000 2 2S 0.00000 0.00000 0.00000 -0.14396 0.00000 3 2PX 0.00000 0.00000 0.07157 0.00000 0.00000 4 2PY 0.00000 0.07157 0.00000 0.00000 0.08524 5 2PZ 0.00000 0.00000 0.00000 0.09862 0.00000 6 3S 0.00000 0.00000 0.00000 0.37357 0.00000 7 3PX 0.00000 0.00000 -0.38840 0.00000 0.00000 8 3PY 0.00000 -0.38840 0.00000 0.00000 -0.28707 9 3PZ 0.00000 0.00000 0.00000 -0.43972 0.00000 10 4XX 0.00000 -0.02988 0.00000 -0.25248 -0.46326 11 4YY 0.00000 0.02988 0.00000 -0.25248 0.46326 12 4ZZ 0.00000 0.00000 0.00000 0.50562 0.00000 13 4XY 0.00000 0.00000 -0.03451 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.30856 0.00000 0.00000 15 4YZ 0.00000 -0.30856 0.00000 0.00000 0.42982 16 2 H 1S 0.00000 0.01980 0.00000 -0.04108 0.03173 17 2S 0.00000 0.15794 0.00000 -0.10354 0.08865 18 3PX 0.57808 0.00000 0.42217 0.00000 0.00000 19 3PY 0.00000 0.20239 0.00000 0.27392 -0.10925 20 3PZ 0.00000 0.66241 0.00000 0.50316 -0.30430 21 3 H 1S 0.00000 -0.00990 0.01714 -0.04108 -0.01586 22 2S 0.00000 -0.07897 0.13678 -0.10354 -0.04432 23 3PX -0.28904 0.09517 0.25734 0.23722 0.34203 24 3PY -0.50063 0.36723 0.09517 -0.13696 0.48315 25 3PZ 0.00000 -0.33121 0.57367 0.50316 0.15215 26 4 H 1S 0.00000 -0.00990 -0.01714 -0.04108 -0.01586 27 2S 0.00000 -0.07897 -0.13678 -0.10354 -0.04432 28 3PX -0.28904 -0.09517 0.25734 -0.23722 -0.34203 29 3PY 0.50063 0.36723 -0.09517 -0.13696 0.48315 30 3PZ 0.00000 -0.33121 -0.57367 0.50316 0.15215 26 27 28 29 30 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.49928 2.73203 3.16856 3.16856 3.70783 1 1 N 1S 0.00000 -0.20467 0.00000 0.00000 -0.40042 2 2S 0.00000 -0.00839 0.00000 0.00000 1.35855 3 2PX 0.08524 0.00000 0.00000 0.14638 0.00000 4 2PY 0.00000 0.00000 0.14638 0.00000 0.00000 5 2PZ 0.00000 -0.08557 0.00000 0.00000 0.11890 6 3S 0.00000 2.10241 0.00000 0.00000 1.92618 7 3PX -0.28707 0.00000 0.00000 0.84237 0.00000 8 3PY 0.00000 0.00000 0.84237 0.00000 0.00000 9 3PZ 0.00000 -0.49051 0.00000 0.00000 -0.09813 10 4XX 0.00000 -0.15442 -0.64017 0.00000 -1.47899 11 4YY 0.00000 -0.15442 0.64017 0.00000 -1.47899 12 4ZZ 0.00000 -0.82277 0.00000 0.00000 -1.30239 13 4XY -0.53492 0.00000 0.00000 -0.73920 0.00000 14 4XZ 0.42982 0.00000 0.00000 -0.64973 0.00000 15 4YZ 0.00000 0.00000 -0.64973 0.00000 0.00000 16 2 H 1S 0.00000 -0.18638 -0.39475 0.00000 0.10299 17 2S 0.00000 -0.45676 -0.51342 0.00000 -0.20765 18 3PX 0.68062 0.00000 0.00000 -0.09320 0.00000 19 3PY 0.00000 0.60027 0.86831 0.00000 -0.26593 20 3PZ 0.00000 -0.21136 -0.37546 0.00000 0.13383 21 3 H 1S 0.02748 -0.18638 0.19737 -0.34186 0.10299 22 2S 0.07677 -0.45676 0.25671 -0.44463 -0.20765 23 3PX 0.08822 0.51985 -0.41635 0.62794 -0.23030 24 3PY 0.34203 -0.30013 0.14718 -0.41635 0.13296 25 3PZ -0.26353 -0.21136 0.18773 -0.32516 0.13383 26 4 H 1S -0.02748 -0.18638 0.19737 0.34186 0.10299 27 2S -0.07677 -0.45676 0.25671 0.44463 -0.20765 28 3PX 0.08822 -0.51985 0.41635 0.62794 0.23030 29 3PY -0.34203 -0.30013 0.14718 0.41635 0.13296 30 3PZ 0.26353 -0.21136 0.18773 0.32516 0.13383 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06888 2 2S -0.14173 0.45191 3 2PX 0.00000 0.00000 0.40453 4 2PY 0.00000 0.00000 0.00000 0.40453 5 2PZ -0.05310 0.10645 0.00000 0.00000 0.58993 6 3S -0.25428 0.55985 0.00000 0.00000 0.32488 7 3PX 0.00000 0.00000 0.22595 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22595 0.00000 9 3PZ -0.04413 0.09600 0.00000 0.00000 0.45301 10 4XX -0.01394 -0.00406 0.00000 -0.00948 -0.00082 11 4YY -0.01394 -0.00406 0.00000 0.00948 -0.00082 12 4ZZ -0.00553 -0.02180 0.00000 0.00000 -0.03313 13 4XY 0.00000 0.00000 -0.01095 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02257 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02257 0.00000 16 2 H 1S -0.02744 0.06052 0.00000 0.23574 -0.11730 17 2S 0.00899 -0.01958 0.00000 0.23631 -0.15290 18 3PX 0.00000 0.00000 0.00760 0.00000 0.00000 19 3PY 0.00437 -0.00997 0.00000 -0.01130 0.00719 20 3PZ -0.00367 0.00796 0.00000 0.00623 0.01120 21 3 H 1S -0.02744 0.06052 0.20416 -0.11787 -0.11730 22 2S 0.00899 -0.01958 0.20465 -0.11815 -0.15290 23 3PX 0.00378 -0.00863 -0.00658 0.00819 0.00623 24 3PY -0.00218 0.00498 0.00819 0.00288 -0.00360 25 3PZ -0.00367 0.00796 0.00539 -0.00311 0.01120 26 4 H 1S -0.02744 0.06052 -0.20416 -0.11787 -0.11730 27 2S 0.00899 -0.01958 -0.20465 -0.11815 -0.15290 28 3PX -0.00378 0.00863 -0.00658 -0.00819 -0.00623 29 3PY -0.00218 0.00498 -0.00819 0.00288 -0.00360 30 3PZ -0.00367 0.00796 -0.00539 -0.00311 0.01120 6 7 8 9 10 6 3S 0.76207 7 3PX 0.00000 0.12621 8 3PY 0.00000 0.00000 0.12621 9 3PZ 0.26595 0.00000 0.00000 0.34834 10 4XX -0.00444 0.00000 -0.00530 -0.00077 0.00037 11 4YY -0.00444 0.00000 0.00530 -0.00077 -0.00007 12 4ZZ -0.03610 0.00000 0.00000 -0.02597 0.00029 13 4XY 0.00000 -0.00612 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01261 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01261 0.00000 0.00053 16 2 H 1S 0.03049 0.00000 0.13168 -0.08739 -0.00600 17 2S -0.07485 0.00000 0.13199 -0.11715 -0.00538 18 3PX 0.00000 0.00425 0.00000 0.00000 0.00000 19 3PY -0.00915 0.00000 -0.00631 0.00515 0.00035 20 3PZ 0.01308 0.00000 0.00348 0.00879 -0.00021 21 3 H 1S 0.03049 0.11403 -0.06584 -0.08739 0.00229 22 2S -0.07485 0.11431 -0.06600 -0.11715 0.00293 23 3PX -0.00792 -0.00367 0.00457 0.00446 -0.00012 24 3PY 0.00457 0.00457 0.00161 -0.00258 -0.00011 25 3PZ 0.01308 0.00301 -0.00174 0.00879 0.00001 26 4 H 1S 0.03049 -0.11403 -0.06584 -0.08739 0.00229 27 2S -0.07485 -0.11431 -0.06600 -0.11715 0.00293 28 3PX 0.00792 -0.00367 -0.00457 -0.00446 0.00012 29 3PY 0.00457 -0.00457 0.00161 -0.00258 -0.00011 30 3PZ 0.01308 -0.00301 -0.00174 0.00879 0.00001 11 12 13 14 15 11 4YY 0.00037 12 4ZZ 0.00029 0.00253 13 4XY 0.00000 0.00000 0.00030 14 4XZ 0.00000 0.00000 0.00061 0.00126 15 4YZ -0.00053 0.00000 0.00000 0.00000 0.00126 16 2 H 1S 0.00505 0.00369 0.00000 0.00000 -0.01316 17 2S 0.00570 0.00831 0.00000 0.00000 -0.01319 18 3PX 0.00000 0.00000 -0.00021 -0.00042 0.00000 19 3PY -0.00019 0.00000 0.00000 0.00000 0.00063 20 3PZ 0.00008 -0.00084 0.00000 0.00000 -0.00035 21 3 H 1S -0.00324 0.00369 -0.00553 -0.01139 0.00658 22 2S -0.00261 0.00831 -0.00554 -0.01142 0.00659 23 3PX 0.00026 0.00000 0.00018 0.00037 -0.00046 24 3PY 0.00003 0.00000 -0.00022 -0.00046 -0.00016 25 3PZ -0.00014 -0.00084 -0.00015 -0.00030 0.00017 26 4 H 1S -0.00324 0.00369 0.00553 0.01139 0.00658 27 2S -0.00261 0.00831 0.00554 0.01142 0.00659 28 3PX -0.00026 0.00000 0.00018 0.00037 0.00046 29 3PY 0.00003 0.00000 0.00022 0.00046 -0.00016 30 3PZ -0.00014 -0.00084 0.00015 0.00030 0.00017 16 17 18 19 20 16 2 H 1S 0.17621 17 2S 0.16964 0.17782 18 3PX 0.00000 0.00000 0.00014 19 3PY -0.01015 -0.00868 0.00000 0.00070 20 3PZ 0.00253 0.00085 0.00000 -0.00019 0.00039 21 3 H 1S -0.02986 -0.03693 0.00384 -0.00027 -0.00291 22 2S -0.03693 -0.02924 0.00385 0.00123 -0.00461 23 3PX 0.00168 0.00299 -0.00012 0.00010 0.00011 24 3PY 0.00346 0.00272 0.00015 -0.00027 0.00005 25 3PZ -0.00291 -0.00461 0.00010 0.00007 0.00025 26 4 H 1S -0.02986 -0.03693 -0.00384 -0.00027 -0.00291 27 2S -0.03693 -0.02924 -0.00385 0.00123 -0.00461 28 3PX -0.00168 -0.00299 -0.00012 -0.00010 -0.00011 29 3PY 0.00346 0.00272 -0.00015 -0.00027 0.00005 30 3PZ -0.00291 -0.00461 -0.00010 0.00007 0.00025 21 22 23 24 25 21 3 H 1S 0.17621 22 2S 0.16964 0.17782 23 3PX -0.00879 -0.00752 0.00056 24 3PY 0.00508 0.00434 -0.00024 0.00028 25 3PZ 0.00253 0.00085 -0.00017 0.00010 0.00039 26 4 H 1S -0.02986 -0.03693 -0.00215 -0.00319 -0.00291 27 2S -0.03693 -0.02924 -0.00086 -0.00394 -0.00461 28 3PX 0.00215 0.00086 -0.00035 -0.00003 -0.00001 29 3PY -0.00319 -0.00394 0.00003 -0.00005 -0.00012 30 3PZ -0.00291 -0.00461 0.00001 -0.00012 0.00025 26 27 28 29 30 26 4 H 1S 0.17621 27 2S 0.16964 0.17782 28 3PX 0.00879 0.00752 0.00056 29 3PY 0.00508 0.00434 0.00024 0.00028 30 3PZ 0.00253 0.00085 0.00017 0.00010 0.00039 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06888 2 2S -0.03149 0.45191 3 2PX 0.00000 0.00000 0.40453 4 2PY 0.00000 0.00000 0.00000 0.40453 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.58993 6 3S -0.04370 0.43417 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11734 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11734 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.23524 10 4XX -0.00070 -0.00258 0.00000 0.00000 0.00000 11 4YY -0.00070 -0.00258 0.00000 0.00000 0.00000 12 4ZZ -0.00028 -0.01387 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00027 0.00738 0.00000 0.03886 0.00790 17 2S 0.00051 -0.00627 0.00000 0.04015 0.01061 18 3PX 0.00000 0.00000 0.00041 0.00000 0.00000 19 3PY -0.00004 0.00149 0.00000 0.00224 0.00074 20 3PZ -0.00001 0.00049 0.00000 0.00064 0.00013 21 3 H 1S -0.00027 0.00738 0.02914 0.00971 0.00790 22 2S 0.00051 -0.00627 0.03011 0.01004 0.01061 23 3PX -0.00003 0.00112 0.00089 0.00089 0.00056 24 3PY -0.00001 0.00037 0.00089 -0.00003 0.00019 25 3PZ -0.00001 0.00049 0.00048 0.00016 0.00013 26 4 H 1S -0.00027 0.00738 0.02914 0.00971 0.00790 27 2S 0.00051 -0.00627 0.03011 0.01004 0.01061 28 3PX -0.00003 0.00112 0.00089 0.00089 0.00056 29 3PY -0.00001 0.00037 0.00089 -0.00003 0.00019 30 3PZ -0.00001 0.00049 0.00048 0.00016 0.00013 6 7 8 9 10 6 3S 0.76207 7 3PX 0.00000 0.12621 8 3PY 0.00000 0.00000 0.12621 9 3PZ 0.00000 0.00000 0.00000 0.34834 10 4XX -0.00298 0.00000 0.00000 0.00000 0.00037 11 4YY -0.00298 0.00000 0.00000 0.00000 -0.00002 12 4ZZ -0.02420 0.00000 0.00000 0.00000 0.00010 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00877 0.00000 0.05983 0.01622 -0.00040 17 2S -0.04337 0.00000 0.06787 0.02461 -0.00153 18 3PX 0.00000 0.00070 0.00000 0.00000 0.00000 19 3PY 0.00156 0.00000 0.00080 0.00062 -0.00002 20 3PZ 0.00091 0.00000 0.00042 0.00103 -0.00001 21 3 H 1S 0.00877 0.04487 0.01496 0.01622 0.00052 22 2S -0.04337 0.05090 0.01697 0.02461 0.00100 23 3PX 0.00117 0.00020 0.00058 0.00046 0.00002 24 3PY 0.00039 0.00058 0.00015 0.00015 -0.00002 25 3PZ 0.00091 0.00031 0.00010 0.00103 0.00000 26 4 H 1S 0.00877 0.04487 0.01496 0.01622 0.00052 27 2S -0.04337 0.05090 0.01697 0.02461 0.00100 28 3PX 0.00117 0.00020 0.00058 0.00046 0.00002 29 3PY 0.00039 0.00058 0.00015 0.00015 -0.00002 30 3PZ 0.00091 0.00031 0.00010 0.00103 0.00000 11 12 13 14 15 11 4YY 0.00037 12 4ZZ 0.00010 0.00253 13 4XY 0.00000 0.00000 0.00030 14 4XZ 0.00000 0.00000 0.00000 0.00126 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00126 16 2 H 1S 0.00141 0.00038 0.00000 0.00000 0.00198 17 2S 0.00206 0.00247 0.00000 0.00000 0.00072 18 3PX 0.00000 0.00000 -0.00003 0.00003 0.00000 19 3PY 0.00005 0.00000 0.00000 0.00000 0.00014 20 3PZ 0.00002 0.00002 0.00000 0.00000 -0.00001 21 3 H 1S -0.00039 0.00038 0.00088 0.00149 0.00050 22 2S -0.00079 0.00247 0.00032 0.00054 0.00018 23 3PX -0.00004 0.00000 0.00003 0.00006 0.00006 24 3PY 0.00000 0.00000 0.00000 0.00006 0.00000 25 3PZ -0.00001 0.00002 0.00002 -0.00001 0.00000 26 4 H 1S -0.00039 0.00038 0.00088 0.00149 0.00050 27 2S -0.00079 0.00247 0.00032 0.00054 0.00018 28 3PX -0.00004 0.00000 0.00003 0.00006 0.00006 29 3PY 0.00000 0.00000 0.00000 0.00006 0.00000 30 3PZ -0.00001 0.00002 0.00002 -0.00001 0.00000 16 17 18 19 20 16 2 H 1S 0.17621 17 2S 0.11167 0.17782 18 3PX 0.00000 0.00000 0.00014 19 3PY 0.00000 0.00000 0.00000 0.00070 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00039 21 3 H 1S -0.00017 -0.00344 0.00001 0.00000 0.00000 22 2S -0.00344 -0.00878 0.00013 -0.00007 0.00000 23 3PX 0.00000 -0.00010 0.00000 0.00000 0.00000 24 3PY 0.00002 0.00016 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00017 -0.00344 0.00001 0.00000 0.00000 27 2S -0.00344 -0.00878 0.00013 -0.00007 0.00000 28 3PX 0.00000 -0.00010 0.00000 0.00000 0.00000 29 3PY 0.00002 0.00016 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.17621 22 2S 0.11167 0.17782 23 3PX 0.00000 0.00000 0.00056 24 3PY 0.00000 0.00000 0.00000 0.00028 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00039 26 4 H 1S -0.00017 -0.00344 0.00001 0.00000 0.00000 27 2S -0.00344 -0.00878 0.00006 0.00000 0.00000 28 3PX 0.00001 0.00006 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.17621 27 2S 0.11167 0.17782 28 3PX 0.00000 0.00000 0.00056 29 3PY 0.00000 0.00000 0.00000 0.00028 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00039 Gross orbital populations: 1 1 1 N 1S 1.99256 2 2S 0.84480 3 2PX 0.64532 4 2PY 0.64532 5 2PZ 0.88333 6 3S 1.02600 7 3PX 0.43798 8 3PY 0.43798 9 3PZ 0.71101 10 4XX -0.00473 11 4YY -0.00473 12 4ZZ -0.02703 13 4XY 0.00278 14 4XZ 0.00554 15 4YZ 0.00554 16 2 H 1S 0.42275 17 2S 0.36300 18 3PX 0.00154 19 3PY 0.00814 20 3PZ 0.00400 21 3 H 1S 0.42275 22 2S 0.36300 23 3PX 0.00649 24 3PY 0.00319 25 3PZ 0.00400 26 4 H 1S 0.42275 27 2S 0.36300 28 3PX 0.00649 29 3PY 0.00319 30 3PZ 0.00400 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.845075 0.252197 0.252197 0.252197 2 H 0.252197 0.578597 -0.015674 -0.015674 3 H 0.252197 -0.015674 0.578597 -0.015674 4 H 0.252197 -0.015674 -0.015674 0.578597 Mulliken charges: 1 1 N -0.601665 2 H 0.200555 3 H 0.200555 4 H 0.200555 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 32.9049 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.6427 Tot= 1.6427 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2699 YY= -6.2699 ZZ= -9.3026 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0109 YY= 1.0109 ZZ= -2.0218 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5098 ZZZ= -0.8282 XYY= 0.0000 XXY= -1.5098 XXZ= -0.9106 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.9106 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -14.1034 YYYY= -14.1034 ZZZZ= -11.5747 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.6533 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.7011 XXZZ= -4.4401 YYZZ= -4.4401 XXYZ= 0.6533 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.493158700207D+00 E-N=-1.503045516876D+02 KE= 5.527771437527D+01 Symmetry A' KE= 5.302886107868D+01 Symmetry A" KE= 2.248853296589D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.372628 21.973332 2 (A1)--O -0.764840 1.833144 3 (E)--O -0.393376 1.124427 4 (E)--O -0.393376 1.124427 5 (A1)--O -0.254378 1.583528 6 (A1)--V -0.000499 1.222907 7 (E)--V 0.078512 1.292854 8 (E)--V 0.078512 1.292854 9 (A1)--V 0.673278 2.470360 10 (E)--V 0.728129 1.748411 11 (E)--V 0.728129 1.748411 12 (A1)--V 0.742763 2.262712 13 (E)--V 0.785986 2.726574 14 (E)--V 0.785986 2.726574 15 (A1)--V 1.065284 2.061269 16 (E)--V 1.483432 2.423500 17 (E)--V 1.483432 2.423500 18 (A1)--V 1.697143 2.751306 19 (E)--V 1.843103 2.988446 20 (E)--V 1.843103 2.988446 21 (A2)--V 2.002844 2.770256 22 (E)--V 2.161589 2.951228 23 (E)--V 2.161589 2.951228 24 (A1)--V 2.428226 3.276945 25 (E)--V 2.499281 3.420838 26 (E)--V 2.499281 3.420838 27 (A1)--V 2.732030 4.329598 28 (E)--V 3.168558 4.311611 29 (E)--V 3.168558 4.311611 30 (A1)--V 3.707827 8.835922 Total kinetic energy from orbitals= 5.527771437527D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: nh3 optimisation Storage needed: 2904 in NPA, 3721 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99988 -14.27749 2 N 1 S Val( 2S) 1.72481 -0.67513 3 N 1 S Ryd( 3S) 0.00131 1.08625 4 N 1 S Ryd( 4S) 0.00000 3.59347 5 N 1 px Val( 2p) 1.32382 -0.20362 6 N 1 px Ryd( 3p) 0.00020 0.81426 7 N 1 py Val( 2p) 1.32382 -0.20362 8 N 1 py Ryd( 3p) 0.00020 0.81426 9 N 1 pz Val( 2p) 1.69746 -0.21557 10 N 1 pz Ryd( 3p) 0.00070 0.72511 11 N 1 dxy Ryd( 3d) 0.00033 2.11924 12 N 1 dxz Ryd( 3d) 0.00141 2.02885 13 N 1 dyz Ryd( 3d) 0.00141 2.02885 14 N 1 dx2y2 Ryd( 3d) 0.00033 2.11924 15 N 1 dz2 Ryd( 3d) 0.00110 1.90015 16 H 2 S Val( 1S) 0.63898 -0.05532 17 H 2 S Ryd( 2S) 0.00091 0.70064 18 H 2 px Ryd( 2p) 0.00013 2.15003 19 H 2 py Ryd( 2p) 0.00061 2.57210 20 H 2 pz Ryd( 2p) 0.00044 2.20363 21 H 3 S Val( 1S) 0.63898 -0.05532 22 H 3 S Ryd( 2S) 0.00091 0.70064 23 H 3 px Ryd( 2p) 0.00049 2.46658 24 H 3 py Ryd( 2p) 0.00025 2.25554 25 H 3 pz Ryd( 2p) 0.00044 2.20363 26 H 4 S Val( 1S) 0.63898 -0.05532 27 H 4 S Ryd( 2S) 0.00091 0.70064 28 H 4 px Ryd( 2p) 0.00049 2.46658 29 H 4 py Ryd( 2p) 0.00025 2.25554 30 H 4 pz Ryd( 2p) 0.00044 2.20363 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.07679 1.99988 6.06992 0.00699 8.07679 H 2 0.35893 0.00000 0.63898 0.00209 0.64107 H 3 0.35893 0.00000 0.63898 0.00209 0.64107 H 4 0.35893 0.00000 0.63898 0.00209 0.64107 ======================================================================= * Total * 0.00000 1.99988 7.98686 0.01326 10.00000 Natural Population -------------------------------------------------------- Core 1.99988 ( 99.9940% of 2) Valence 7.98686 ( 99.8357% of 8) Natural Minimal Basis 9.98674 ( 99.8674% of 10) Natural Rydberg Basis 0.01326 ( 0.1326% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.72)2p( 4.35) H 2 1S( 0.64) H 3 1S( 0.64) H 4 1S( 0.64) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.99145 0.00855 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99988 ( 99.994% of 2) Valence Lewis 7.99157 ( 99.895% of 8) ================== ============================ Total Lewis 9.99145 ( 99.915% of 10) ----------------------------------------------------- Valence non-Lewis 0.00414 ( 0.041% of 10) Rydberg non-Lewis 0.00441 ( 0.044% of 10) ================== ============================ Total non-Lewis 0.00855 ( 0.085% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99835) BD ( 1) N 1 - H 2 ( 68.04%) 0.8249* N 1 s( 15.94%)p 5.27( 83.97%)d 0.01( 0.09%) 0.0000 0.3991 -0.0136 0.0000 0.0000 0.0000 0.8159 0.0101 -0.4169 0.0108 0.0000 0.0000 -0.0266 -0.0129 0.0022 ( 31.96%) 0.5653* H 2 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0007 0.0000 -0.0300 0.0066 2. (1.99835) BD ( 1) N 1 - H 3 ( 68.04%) 0.8249* N 1 s( 15.94%)p 5.27( 83.97%)d 0.01( 0.09%) 0.0000 0.3991 -0.0136 0.0000 0.7066 0.0088 -0.4079 -0.0051 -0.4169 0.0108 -0.0112 -0.0231 0.0133 0.0064 0.0022 ( 31.96%) 0.5653* H 3 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0007 -0.0259 0.0150 0.0066 3. (1.99835) BD ( 1) N 1 - H 4 ( 68.04%) 0.8249* N 1 s( 15.94%)p 5.27( 83.97%)d 0.01( 0.09%) 0.0000 -0.3991 0.0136 0.0000 0.7066 0.0088 0.4079 0.0051 0.4169 -0.0108 -0.0112 -0.0231 -0.0133 -0.0064 -0.0022 ( 31.96%) 0.5653* H 4 s( 99.91%)p 0.00( 0.09%) -0.9995 -0.0007 -0.0259 -0.0150 -0.0066 4. (1.99988) CR ( 1) N 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99651) LP ( 1) N 1 s( 52.23%)p 0.91( 47.72%)d 0.00( 0.05%) 0.0001 0.7225 0.0161 0.0000 0.0000 0.0000 0.0000 0.0000 0.6907 -0.0098 0.0000 0.0000 0.0000 0.0000 -0.0232 6. (0.00000) RY*( 1) N 1 s( 99.92%)p 0.00( 0.08%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) N 1 s(100.00%) 8. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 9. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 10. (0.00001) RY*( 5) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 15. (0.00000) RY*(10) N 1 s( 0.02%)p 1.79( 0.04%)d99.99( 99.94%) 16. (0.00119) RY*( 1) H 2 s( 72.98%)p 0.37( 27.02%) -0.0070 0.8543 0.0000 -0.1008 0.5099 17. (0.00014) RY*( 2) H 2 s( 26.44%)p 2.78( 73.56%) 0.0142 0.5140 0.0000 0.3103 -0.7996 18. (0.00013) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 19. (0.00000) RY*( 4) H 2 s( 0.67%)p99.99( 99.33%) 20. (0.00119) RY*( 1) H 3 s( 72.98%)p 0.37( 27.02%) -0.0070 0.8543 -0.0873 0.0504 0.5099 21. (0.00014) RY*( 2) H 3 s( 26.44%)p 2.78( 73.56%) 0.0142 0.5140 0.2687 -0.1551 -0.7996 22. (0.00013) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 23. (0.00000) RY*( 4) H 3 s( 0.67%)p99.99( 99.33%) 24. (0.00119) RY*( 1) H 4 s( 72.98%)p 0.37( 27.02%) -0.0070 0.8543 0.0873 0.0504 0.5099 25. (0.00014) RY*( 2) H 4 s( 26.44%)p 2.78( 73.56%) 0.0142 0.5140 -0.2687 -0.1551 -0.7996 26. (0.00013) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 27. (0.00000) RY*( 4) H 4 s( 0.67%)p99.99( 99.33%) 28. (0.00138) BD*( 1) N 1 - H 2 ( 31.96%) 0.5653* N 1 s( 15.94%)p 5.27( 83.97%)d 0.01( 0.09%) 0.0000 -0.3991 0.0136 0.0000 0.0000 0.0000 -0.8159 -0.0101 0.4169 -0.0108 0.0000 0.0000 0.0266 0.0129 -0.0022 ( 68.04%) -0.8249* H 2 s( 99.91%)p 0.00( 0.09%) -0.9995 -0.0007 0.0000 0.0300 -0.0066 29. (0.00138) BD*( 1) N 1 - H 3 ( 31.96%) 0.5653* N 1 s( 15.94%)p 5.27( 83.97%)d 0.01( 0.09%) 0.0000 -0.3991 0.0136 0.0000 -0.7066 -0.0088 0.4079 0.0051 0.4169 -0.0108 0.0112 0.0231 -0.0133 -0.0064 -0.0022 ( 68.04%) -0.8249* H 3 s( 99.91%)p 0.00( 0.09%) -0.9995 -0.0007 0.0259 -0.0150 -0.0066 30. (0.00138) BD*( 1) N 1 - H 4 ( 31.96%) 0.5653* N 1 s( 15.94%)p 5.27( 83.97%)d 0.01( 0.09%) 0.0000 0.3991 -0.0136 0.0000 -0.7066 -0.0088 -0.4079 -0.0051 -0.4169 0.0108 0.0112 0.0231 0.0133 0.0064 0.0022 ( 68.04%) -0.8249* H 4 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0007 0.0259 0.0150 0.0066 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 2 112.2 90.0 116.2 90.0 4.0 -- -- -- 2. BD ( 1) N 1 - H 3 112.2 330.0 116.2 330.0 4.0 -- -- -- 3. BD ( 1) N 1 - H 4 112.2 210.0 116.2 210.0 4.0 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 5. LP ( 1) N 1 / 16. RY*( 1) H 2 0.98 1.58 0.035 5. LP ( 1) N 1 / 20. RY*( 1) H 3 0.98 1.58 0.035 5. LP ( 1) N 1 / 24. RY*( 1) H 4 0.98 1.58 0.035 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99835 -0.48522 2. BD ( 1) N 1 - H 3 1.99835 -0.48522 3. BD ( 1) N 1 - H 4 1.99835 -0.48522 4. CR ( 1) N 1 1.99988 -14.27724 5. LP ( 1) N 1 1.99651 -0.44013 16(v),20(v),24(v) 6. RY*( 1) N 1 0.00000 1.08481 7. RY*( 2) N 1 0.00000 3.59347 8. RY*( 3) N 1 0.00000 0.81375 9. RY*( 4) N 1 0.00000 0.81375 10. RY*( 5) N 1 0.00001 0.72537 11. RY*( 6) N 1 0.00000 2.11760 12. RY*( 7) N 1 0.00000 2.02779 13. RY*( 8) N 1 0.00000 2.02754 14. RY*( 9) N 1 0.00000 2.11784 15. RY*( 10) N 1 0.00000 1.90111 16. RY*( 1) H 2 0.00119 1.13631 17. RY*( 2) H 2 0.00014 1.92065 18. RY*( 3) H 2 0.00013 2.15003 19. RY*( 4) H 2 0.00000 2.41490 20. RY*( 1) H 3 0.00119 1.13631 21. RY*( 2) H 3 0.00014 1.92065 22. RY*( 3) H 3 0.00013 2.15003 23. RY*( 4) H 3 0.00000 2.41490 24. RY*( 1) H 4 0.00119 1.13631 25. RY*( 2) H 4 0.00014 1.92065 26. RY*( 3) H 4 0.00013 2.15003 27. RY*( 4) H 4 0.00000 2.41490 28. BD*( 1) N 1 - H 2 0.00138 0.15060 29. BD*( 1) N 1 - H 3 0.00138 0.15060 30. BD*( 1) N 1 - H 4 0.00138 0.15060 ------------------------------- Total Lewis 9.99145 ( 99.9145%) Valence non-Lewis 0.00414 ( 0.0414%) Rydberg non-Lewis 0.00441 ( 0.0441%) ------------------------------- 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 -0.073667524 2 1 0.000000000 -0.095448319 0.024555841 3 1 -0.082660669 0.047724159 0.024555841 4 1 0.082660669 0.047724160 0.024555841 ------------------------------------------------------------------- Cartesian Forces: Max 0.095448319 RMS 0.053671079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.097645594 RMS 0.065310628 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 0.19916 R2 0.00000 0.19916 R3 0.00000 0.00000 0.19916 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 --- 0.06052 0.16000 0.16000 0.19916 0.19916 Eigenvalues --- 0.19916 RFO step: Lambda=-1.01698948D-01 EMin= 6.05187321D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.519 Iteration 1 RMS(Cart)= 0.12367465 RMS(Int)= 0.00307810 Iteration 2 RMS(Cart)= 0.00221969 RMS(Int)= 0.00130370 Iteration 3 RMS(Cart)= 0.00001275 RMS(Int)= 0.00130365 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00130365 ClnCor: largest displacement from symmetrization is 1.11D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.40921 -0.09765 0.00000 -0.16846 -0.16557 2.24364 R2 2.40921 -0.09765 0.00000 -0.16846 -0.16557 2.24364 R3 2.40921 -0.09765 0.00000 -0.16846 -0.16557 2.24364 A1 1.86025 -0.00411 0.00000 -0.02614 -0.03915 1.82110 A2 1.86025 -0.01929 0.00000 -0.04545 -0.03915 1.82110 A3 1.86025 -0.01929 0.00000 -0.04545 -0.03915 1.82110 D1 1.98171 -0.02221 0.00000 -0.07107 -0.07540 1.90631 Item Value Threshold Converged? Maximum Force 0.097646 0.000450 NO RMS Force 0.065311 0.000300 NO Maximum Displacement 0.183982 0.001800 NO RMS Displacement 0.120481 0.001200 NO Predicted change in Energy=-4.328353D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.148561 2 1 0 0.000000 1.082839 -0.338371 3 1 0 0.937766 -0.541419 -0.338371 4 1 0 -0.937766 -0.541419 -0.338371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.187284 0.000000 3 H 1.187284 1.875532 0.000000 4 H 1.187284 1.875532 1.875532 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 0.146080 2 1 0 0.000000 1.082839 -0.340853 3 1 0 0.937766 -0.541419 -0.340853 4 1 0 -0.937766 -0.541419 -0.340853 --------------------------------------------------------------------- Rotational constants (GHZ): 213.9488140 213.9488140 142.5552810 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 10.2062290713 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 3.92D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "H:\PHunt_nh3_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=993785. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5111593999 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0187 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 -0.078604975 2 1 0.000000000 -0.077847641 0.026201658 3 1 -0.067418035 0.038923820 0.026201658 4 1 0.067418035 0.038923821 0.026201658 ------------------------------------------------------------------- Cartesian Forces: Max 0.078604975 RMS 0.046921111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081745303 RMS 0.054048575 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.77D-02 DEPred=-4.33D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1253D-01 Trust test= 1.10D+00 RLast= 3.04D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16267 R2 -0.03649 0.16267 R3 -0.03649 -0.03649 0.16267 A1 -0.01017 -0.01017 -0.01017 0.15784 A2 0.00130 0.00130 0.00130 -0.00136 0.16432 A3 0.00130 0.00130 0.00130 -0.00136 0.00432 D1 0.01786 0.01786 0.01786 0.00121 0.00894 A3 D1 A3 0.16432 D1 0.00894 0.01457 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.560 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.90109. Iteration 1 RMS(Cart)= 0.15977331 RMS(Int)= 0.07942386 Iteration 2 RMS(Cart)= 0.06901859 RMS(Int)= 0.00554033 Iteration 3 RMS(Cart)= 0.00046074 RMS(Int)= 0.00551685 Iteration 4 RMS(Cart)= 0.00000581 RMS(Int)= 0.00551685 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00551685 ClnCor: largest displacement from symmetrization is 4.75D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24364 -0.08175 -0.31477 0.00000 -0.31591 1.92773 R2 2.24364 -0.08175 -0.31477 0.00000 -0.31591 1.92773 R3 2.24364 -0.08175 -0.31477 0.00000 -0.31591 1.92773 A1 1.82110 -0.00299 -0.07443 0.00000 -0.08000 1.74110 A2 1.82110 -0.01142 -0.07443 0.00000 -0.08000 1.74110 A3 1.82110 -0.01142 -0.07443 0.00000 -0.08000 1.74110 D1 1.90631 -0.01149 -0.14333 0.00000 -0.13000 1.77631 Item Value Threshold Converged? Maximum Force 0.081745 0.000450 NO RMS Force 0.054049 0.000300 NO Maximum Displacement 0.344119 0.001800 NO RMS Displacement 0.225335 0.001200 NO Predicted change in Energy=-6.409138D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.142324 2 1 0 0.000000 0.900739 -0.336524 3 1 0 0.780062 -0.450369 -0.336524 4 1 0 -0.780062 -0.450369 -0.336524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.020111 0.000000 3 H 1.020111 1.560125 0.000000 4 H 1.020111 1.560125 1.560125 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 0.143655 2 1 0 0.000000 0.900739 -0.335194 3 1 0 0.780062 -0.450369 -0.335194 4 1 0 -0.780062 -0.450369 -0.335194 --------------------------------------------------------------------- Rotational constants (GHZ): 281.2846304 281.2846304 206.0218648 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9112087710 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.69D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "H:\PHunt_nh3_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=993785. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5557769607 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.015904024 2 1 0.000000000 0.008273535 0.005301341 3 1 0.007165091 -0.004136767 0.005301341 4 1 -0.007165091 -0.004136767 0.005301341 ------------------------------------------------------------------- Cartesian Forces: Max 0.015904024 RMS 0.006724363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011218899 RMS 0.007697365 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 0.22035 R2 0.02119 0.22035 R3 0.02119 0.02119 0.22035 A1 -0.00602 -0.00602 -0.00602 0.15813 A2 0.00936 0.00936 0.00936 -0.00095 0.16274 A3 0.00936 0.00936 0.00936 -0.00095 0.00274 D1 0.01961 0.01961 0.01961 0.00104 0.00464 A3 D1 A3 0.16274 D1 0.00464 0.00699 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07683 0.15962 0.16000 0.19916 0.19916 Eigenvalues --- 0.27149 RFO step: Lambda=-2.09223881D-03 EMin= 7.68255951D-02 Quartic linear search produced a step of -0.05672. Iteration 1 RMS(Cart)= 0.04216655 RMS(Int)= 0.00289684 Iteration 2 RMS(Cart)= 0.00180422 RMS(Int)= 0.00210234 Iteration 3 RMS(Cart)= 0.00000372 RMS(Int)= 0.00210233 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00210233 ClnCor: largest displacement from symmetrization is 5.82D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92773 0.00482 0.01792 -0.01991 -0.00345 1.92428 R2 1.92773 0.00482 0.01792 -0.01991 -0.00345 1.92428 R3 1.92773 0.00482 0.01792 -0.01991 -0.00345 1.92428 A1 1.74110 0.00394 0.00454 0.05686 0.06367 1.80477 A2 1.74110 0.01122 0.00454 0.06458 0.06367 1.80477 A3 1.74110 0.01122 0.00454 0.06458 0.06367 1.80477 D1 1.77631 0.00883 0.00737 0.08626 0.10109 1.87740 Item Value Threshold Converged? Maximum Force 0.011219 0.000450 NO RMS Force 0.007697 0.000300 NO Maximum Displacement 0.068876 0.001800 NO RMS Displacement 0.040459 0.001200 NO Predicted change in Energy=-1.460097D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.105877 2 1 0 0.000000 0.922786 -0.324665 3 1 0 0.799156 -0.461393 -0.324665 4 1 0 -0.799156 -0.461393 -0.324665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018283 0.000000 3 H 1.018283 1.598313 0.000000 4 H 1.018283 1.598313 1.598313 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 0.129162 2 1 0 0.000000 0.922786 -0.301379 3 1 0 0.799156 -0.461393 -0.301379 4 1 0 -0.799156 -0.461393 -0.301379 --------------------------------------------------------------------- Rotational constants (GHZ): 289.0813395 289.0813395 196.2947338 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9064506709 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.77D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "H:\PHunt_nh3_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=993785. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5574642611 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0088 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 -0.005450070 2 1 0.000000000 0.003422819 0.001816690 3 1 0.002964248 -0.001711410 0.001816690 4 1 -0.002964248 -0.001711410 0.001816690 ------------------------------------------------------------------- Cartesian Forces: Max 0.005450070 RMS 0.002495854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003843668 RMS 0.002940219 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 2 3 4 DE= -1.69D-03 DEPred=-1.46D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 8.4853D-01 4.4916D-01 Trust test= 1.16D+00 RLast= 1.50D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.22074 R2 0.02157 0.22074 R3 0.02157 0.02157 0.22074 A1 -0.00567 -0.00567 -0.00567 0.11358 A2 0.01194 0.01194 0.01194 -0.03972 0.14096 A3 0.01194 0.01194 0.01194 -0.03972 -0.01904 D1 0.02211 0.02211 0.02211 0.00616 0.02241 A3 D1 A3 0.14096 D1 0.02241 0.02119 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05633 0.15392 0.16000 0.19916 0.19916 Eigenvalues --- 0.27628 RFO step: Lambda=-9.12249381D-06 EMin= 5.63298692D-02 Quartic linear search produced a step of 0.66212. Iteration 1 RMS(Cart)= 0.02666852 RMS(Int)= 0.00256589 Iteration 2 RMS(Cart)= 0.00074241 RMS(Int)= 0.00243708 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00243708 ClnCor: largest displacement from symmetrization is 1.78D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92428 0.00233 -0.00229 0.00260 0.00078 1.92506 R2 1.92428 0.00233 -0.00229 0.00260 0.00078 1.92506 R3 1.92428 0.00233 -0.00229 0.00260 0.00078 1.92506 A1 1.80477 0.00108 0.04216 0.00374 0.03944 1.84421 A2 1.80477 0.00384 0.04216 -0.00239 0.03944 1.84421 A3 1.80477 0.00384 0.04216 -0.00239 0.03944 1.84421 D1 1.87740 0.00367 0.06693 0.00249 0.07230 1.94970 Item Value Threshold Converged? Maximum Force 0.003844 0.000450 NO RMS Force 0.002940 0.000300 NO Maximum Displacement 0.044750 0.001800 NO RMS Displacement 0.026615 0.001200 NO Predicted change in Energy=-2.557414D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.082196 2 1 0 0.000000 0.937355 -0.316686 3 1 0 0.811773 -0.468677 -0.316686 4 1 0 -0.811773 -0.468677 -0.316686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018695 0.000000 3 H 1.018695 1.623546 0.000000 4 H 1.018695 1.623546 1.623546 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 0.119665 2 1 0 0.000000 0.937355 -0.279217 3 1 0 0.811773 -0.468677 -0.279217 4 1 0 -0.811773 -0.468677 -0.279217 --------------------------------------------------------------------- Rotational constants (GHZ): 293.1609810 293.1609810 190.2404859 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8865943082 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.83D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "H:\PHunt_nh3_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=993785. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5577674928 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000740696 2 1 0.000000000 -0.000460058 0.000246899 3 1 -0.000398422 0.000230029 0.000246899 4 1 0.000398422 0.000230029 0.000246899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000740696 RMS 0.000337450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000519999 RMS 0.000342517 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 2 3 4 5 DE= -3.03D-04 DEPred=-2.56D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 9.95D-02 DXNew= 8.4853D-01 2.9842D-01 Trust test= 1.19D+00 RLast= 9.95D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.22317 R2 0.02400 0.22317 R3 0.02400 0.02400 0.22317 A1 0.00241 0.00241 0.00241 0.10937 A2 0.01519 0.01519 0.01519 -0.04581 0.13116 A3 0.01519 0.01519 0.01519 -0.04581 -0.02884 D1 0.01866 0.01866 0.01866 0.00503 0.02108 A3 D1 A3 0.13116 D1 0.02108 0.02355 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04566 0.15128 0.16000 0.19916 0.19916 Eigenvalues --- 0.28462 RFO step: Lambda=-4.10231311D-06 EMin= 4.56606874D-02 Quartic linear search produced a step of 0.01455. Iteration 1 RMS(Cart)= 0.00141945 RMS(Int)= 0.00001787 Iteration 2 RMS(Cart)= 0.00000318 RMS(Int)= 0.00001755 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001755 ClnCor: largest displacement from symmetrization is 3.96D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92506 -0.00052 0.00001 -0.00241 -0.00239 1.92267 R2 1.92506 -0.00052 0.00001 -0.00241 -0.00239 1.92267 R3 1.92506 -0.00052 0.00001 -0.00241 -0.00239 1.92267 A1 1.84421 0.00001 0.00057 0.00139 0.00188 1.84609 A2 1.84421 0.00006 0.00057 0.00129 0.00188 1.84609 A3 1.84421 0.00006 0.00057 0.00129 0.00188 1.84609 D1 1.94970 0.00006 0.00105 0.00262 0.00367 1.95337 Item Value Threshold Converged? Maximum Force 0.000520 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.002928 0.001800 NO RMS Displacement 0.001417 0.001200 NO Predicted change in Energy=-2.078361D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.080646 2 1 0 0.000000 0.936861 -0.316168 3 1 0 0.811345 -0.468430 -0.316168 4 1 0 -0.811345 -0.468430 -0.316168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017433 0.000000 3 H 1.017433 1.622691 0.000000 4 H 1.017433 1.622691 1.622691 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 0.119044 2 1 0 0.000000 0.936861 -0.277770 3 1 0 0.811345 -0.468430 -0.277770 4 1 0 -0.811345 -0.468430 -0.277770 --------------------------------------------------------------------- Rotational constants (GHZ): 294.0976531 294.0976531 190.4410599 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9006470578 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.83D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "H:\PHunt_nh3_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=993785. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -56.5577680957 A.U. after 7 cycles NFock= 7 Conv=0.13D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000485121 2 1 0.000000000 0.000386733 -0.000161707 3 1 0.000334920 -0.000193366 -0.000161707 4 1 -0.000334920 -0.000193366 -0.000161707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000485121 RMS 0.000252071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000419175 RMS 0.000274419 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 2 3 4 5 6 DE= -6.03D-07 DEPred=-2.08D-06 R= 2.90D-01 Trust test= 2.90D-01 RLast= 6.42D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.28192 R2 0.08276 0.28192 R3 0.08276 0.08276 0.28192 A1 0.00494 0.00494 0.00494 0.10912 A2 0.01671 0.01671 0.01671 -0.04640 0.12962 A3 0.01671 0.01671 0.01671 -0.04640 -0.03038 D1 0.01528 0.01528 0.01528 0.00466 0.01999 A3 D1 A3 0.12962 D1 0.01999 0.02269 ITU= 0 1 1 0 1 0 Eigenvalues --- 0.04657 0.15332 0.16000 0.19916 0.19916 Eigenvalues --- 0.45422 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-8.01988369D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.58358 0.41642 Iteration 1 RMS(Cart)= 0.00055354 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000087 ClnCor: largest displacement from symmetrization is 4.12D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92267 0.00042 0.00099 0.00002 0.00102 1.92369 R2 1.92267 0.00042 0.00099 0.00002 0.00102 1.92369 R3 1.92267 0.00042 0.00099 0.00002 0.00102 1.92369 A1 1.84609 0.00000 -0.00078 0.00027 -0.00052 1.84558 A2 1.84609 0.00000 -0.00078 0.00026 -0.00052 1.84558 A3 1.84609 0.00000 -0.00078 0.00026 -0.00052 1.84558 D1 1.95337 0.00000 -0.00153 0.00053 -0.00101 1.95236 Item Value Threshold Converged? Maximum Force 0.000419 0.000450 YES RMS Force 0.000274 0.000300 YES Maximum Displacement 0.000910 0.001800 YES RMS Displacement 0.000554 0.001200 YES Predicted change in Energy=-6.360063D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0174 -DE/DX = 0.0004 ! ! R2 R(1,3) 1.0174 -DE/DX = 0.0004 ! ! R3 R(1,4) 1.0174 -DE/DX = 0.0004 ! ! A1 A(2,1,3) 105.7733 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7733 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7733 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 111.9199 -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 0.080646 2 1 0 0.000000 0.936861 -0.316168 3 1 0 0.811345 -0.468430 -0.316168 4 1 0 -0.811345 -0.468430 -0.316168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017433 0.000000 3 H 1.017433 1.622691 0.000000 4 H 1.017433 1.622691 1.622691 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 0.119044 2 1 0 0.000000 0.936861 -0.277770 3 1 0 0.811345 -0.468430 -0.277770 4 1 0 -0.811345 -0.468430 -0.277770 --------------------------------------------------------------------- Rotational constants (GHZ): 294.0976531 294.0976531 190.4410599 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.30549 -0.84482 -0.45047 -0.45047 -0.25310 Alpha virt. eigenvalues -- 0.08000 0.16942 0.16942 0.67850 0.67850 Alpha virt. eigenvalues -- 0.71440 0.87587 0.87587 0.88591 1.13360 Alpha virt. eigenvalues -- 1.41886 1.41886 1.83130 2.09399 2.24259 Alpha virt. eigenvalues -- 2.24259 2.34751 2.34751 2.79270 2.95199 Alpha virt. eigenvalues -- 2.95199 3.20016 3.42959 3.42959 3.90519 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.30549 -0.84482 -0.45047 -0.45047 -0.25310 1 1 N 1S 0.99274 -0.20028 0.00000 0.00000 -0.07644 2 2S 0.03461 0.41527 0.00000 0.00000 0.16172 3 2PX 0.00000 0.00000 0.47885 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.47885 0.00000 5 2PZ -0.00146 -0.10797 0.00000 0.00000 0.55325 6 3S 0.00386 0.41217 0.00000 0.00000 0.35206 7 3PX 0.00000 0.00000 0.23036 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.23036 0.00000 9 3PZ 0.00028 -0.04816 0.00000 0.00000 0.45284 10 4XX -0.00795 -0.00786 0.00000 -0.01179 0.00276 11 4YY -0.00795 -0.00786 0.00000 0.01179 0.00276 12 4ZZ -0.00810 -0.01072 0.00000 0.00000 -0.03758 13 4XY 0.00000 0.00000 -0.01362 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02981 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02981 0.00000 16 2 H 1S 0.00011 0.14712 0.00000 0.28246 -0.06569 17 2S -0.00042 0.02019 0.00000 0.20961 -0.06973 18 3PX 0.00000 0.00000 0.01311 0.00000 0.00000 19 3PY 0.00024 -0.01835 0.00000 -0.00707 0.00422 20 3PZ -0.00007 0.00521 0.00000 0.00687 0.01564 21 3 H 1S 0.00011 0.14712 0.24462 -0.14123 -0.06569 22 2S -0.00042 0.02019 0.18153 -0.10481 -0.06973 23 3PX 0.00021 -0.01589 -0.00203 0.00874 0.00365 24 3PY -0.00012 0.00918 0.00874 0.00807 -0.00211 25 3PZ -0.00007 0.00521 0.00595 -0.00343 0.01564 26 4 H 1S 0.00011 0.14712 -0.24462 -0.14123 -0.06569 27 2S -0.00042 0.02019 -0.18153 -0.10481 -0.06973 28 3PX -0.00021 0.01589 -0.00203 -0.00874 -0.00365 29 3PY -0.00012 0.00918 -0.00874 0.00807 -0.00211 30 3PZ -0.00007 0.00521 -0.00595 -0.00343 0.01564 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.08000 0.16942 0.16942 0.67850 0.67850 1 1 N 1S -0.12782 0.00000 0.00000 0.00000 0.00000 2 2S 0.16736 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.41578 0.00000 -0.34661 4 2PY 0.00000 -0.41578 0.00000 -0.34661 0.00000 5 2PZ -0.19567 0.00000 0.00000 0.00000 0.00000 6 3S 1.81235 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -1.00306 0.00000 1.08965 8 3PY 0.00000 -1.00306 0.00000 1.08965 0.00000 9 3PZ -0.47330 0.00000 0.00000 0.00000 0.00000 10 4XX -0.04058 -0.00620 0.00000 0.11797 0.00000 11 4YY -0.04058 0.00620 0.00000 -0.11797 0.00000 12 4ZZ -0.03147 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.00716 0.00000 0.13622 14 4XZ 0.00000 0.00000 0.01451 0.00000 0.08614 15 4YZ 0.00000 0.01451 0.00000 0.08614 0.00000 16 2 H 1S -0.05302 0.10290 0.00000 -0.77100 0.00000 17 2S -0.91826 1.63360 0.00000 0.14827 0.00000 18 3PX 0.00000 0.00000 -0.00805 0.00000 0.05411 19 3PY -0.00816 0.00011 0.00000 0.00826 0.00000 20 3PZ 0.00265 -0.00537 0.00000 0.01597 0.00000 21 3 H 1S -0.05302 -0.05145 0.08911 0.38550 -0.66771 22 2S -0.91826 -0.81680 1.41474 -0.07414 0.12841 23 3PX -0.00706 -0.00353 -0.00193 0.01985 0.01972 24 3PY 0.00408 -0.00601 -0.00353 0.04264 0.01985 25 3PZ 0.00265 0.00269 -0.00465 -0.00798 0.01383 26 4 H 1S -0.05302 -0.05145 -0.08911 0.38550 0.66771 27 2S -0.91826 -0.81680 -1.41474 -0.07414 -0.12841 28 3PX 0.00706 0.00353 -0.00193 -0.01985 0.01972 29 3PY 0.00408 -0.00601 0.00353 0.04264 -0.01985 30 3PZ 0.00265 0.00269 0.00465 -0.00798 -0.01383 11 12 13 14 15 (A1)--V (E)--V (E)--V (A1)--V (A1)--V Eigenvalues -- 0.71440 0.87587 0.87587 0.88591 1.13360 1 1 N 1S 0.01154 0.00000 0.00000 0.06802 -0.07916 2 2S -0.12816 0.00000 0.00000 -0.67618 -1.49984 3 2PX 0.00000 0.00000 -0.88718 0.00000 0.00000 4 2PY 0.00000 0.88718 0.00000 0.00000 0.00000 5 2PZ -0.96685 0.00000 0.00000 0.08008 0.15948 6 3S -0.16734 0.00000 0.00000 1.06300 3.95293 7 3PX 0.00000 0.00000 1.54926 0.00000 0.00000 8 3PY 0.00000 -1.54926 0.00000 0.00000 0.00000 9 3PZ 1.13539 0.00000 0.00000 0.05492 -0.74671 10 4XX -0.08151 0.14646 0.00000 0.05968 -0.37765 11 4YY -0.08151 -0.14646 0.00000 0.05968 -0.37765 12 4ZZ -0.04339 0.00000 0.00000 -0.21500 -0.04296 13 4XY 0.00000 0.00000 -0.16911 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.12887 0.00000 0.00000 15 4YZ 0.00000 0.12887 0.00000 0.00000 0.00000 16 2 H 1S 0.00402 -0.46199 0.00000 0.64652 -0.30203 17 2S 0.20490 1.58566 0.00000 -0.58529 -0.78113 18 3PX 0.00000 0.00000 -0.03650 0.00000 0.00000 19 3PY -0.05276 -0.14818 0.00000 0.11216 -0.01861 20 3PZ 0.00859 0.07703 0.00000 0.01079 -0.08681 21 3 H 1S 0.00402 0.23099 0.40009 0.64652 -0.30203 22 2S 0.20490 -0.79283 -1.37322 -0.58529 -0.78113 23 3PX -0.04569 0.07997 0.10201 0.09714 -0.01611 24 3PY 0.02638 -0.00967 -0.07997 -0.05608 0.00930 25 3PZ 0.00859 -0.03852 -0.06671 0.01079 -0.08681 26 4 H 1S 0.00402 0.23099 -0.40009 0.64652 -0.30203 27 2S 0.20490 -0.79283 1.37322 -0.58529 -0.78113 28 3PX 0.04569 -0.07997 0.10201 -0.09714 0.01611 29 3PY 0.02638 -0.00967 0.07997 -0.05608 0.00930 30 3PZ 0.00859 -0.03852 0.06671 0.01079 -0.08681 16 17 18 19 20 (E)--V (E)--V (A1)--V (A2)--V (E)--V Eigenvalues -- 1.41886 1.41886 1.83130 2.09399 2.24259 1 1 N 1S 0.00000 0.00000 -0.06536 0.00000 0.00000 2 2S 0.00000 0.00000 -0.65019 0.00000 0.00000 3 2PX 0.01947 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.01947 0.00000 0.00000 -0.15793 5 2PZ 0.00000 0.00000 0.01888 0.00000 0.00000 6 3S 0.00000 0.00000 1.93059 0.00000 0.00000 7 3PX 0.15543 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.15543 0.00000 0.00000 0.69314 9 3PZ 0.00000 0.00000 -0.68178 0.00000 0.00000 10 4XX 0.00000 -0.35737 0.25693 0.00000 -0.38842 11 4YY 0.00000 0.35737 0.25693 0.00000 0.38842 12 4ZZ 0.00000 0.00000 -0.87801 0.00000 0.00000 13 4XY -0.41265 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.51805 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.51805 0.00000 0.00000 -0.22505 16 2 H 1S 0.00000 -0.07440 -0.47215 0.00000 -0.52304 17 2S 0.00000 -0.02770 -0.28034 0.00000 -0.00671 18 3PX -0.27481 0.00000 0.00000 0.58773 0.00000 19 3PY 0.00000 0.10254 0.00635 0.00000 -0.47120 20 3PZ 0.00000 0.26995 0.22807 0.00000 -0.35609 21 3 H 1S -0.06444 0.03720 -0.47215 0.00000 0.26152 22 2S -0.02399 0.01385 -0.28034 0.00000 0.00335 23 3PX 0.00821 -0.16340 0.00550 -0.29387 0.05392 24 3PY -0.16340 -0.18047 -0.00318 -0.50899 -0.37782 25 3PZ 0.23378 -0.13497 0.22807 0.00000 0.17804 26 4 H 1S 0.06444 0.03720 -0.47215 0.00000 0.26152 27 2S 0.02399 0.01385 -0.28034 0.00000 0.00335 28 3PX 0.00821 0.16340 -0.00550 -0.29387 -0.05392 29 3PY 0.16340 -0.18047 -0.00318 0.50899 -0.37782 30 3PZ -0.23378 -0.13497 0.22807 0.00000 0.17804 21 22 23 24 25 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 2.24259 2.34751 2.34751 2.79270 2.95199 1 1 N 1S 0.00000 0.00000 0.00000 0.00264 0.00000 2 2S 0.00000 0.00000 0.00000 -0.15452 0.00000 3 2PX -0.15793 0.00000 0.17618 0.00000 0.03575 4 2PY 0.00000 0.17618 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.10083 0.00000 6 3S 0.00000 0.00000 0.00000 0.40840 0.00000 7 3PX 0.69314 0.00000 0.05961 0.00000 -0.37388 8 3PY 0.00000 0.05961 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.50833 0.00000 10 4XX 0.00000 0.34976 0.00000 -0.29358 0.00000 11 4YY 0.00000 -0.34976 0.00000 -0.29358 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.76692 0.00000 13 4XY -0.44851 0.00000 0.40387 0.00000 -0.75912 14 4XZ -0.22505 0.00000 0.59067 0.00000 0.56722 15 4YZ 0.00000 0.59067 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.34343 0.00000 -0.07314 0.00000 17 2S 0.00000 -0.27305 0.00000 -0.12517 0.00000 18 3PX -0.34669 0.00000 -0.30499 0.00000 0.79330 19 3PY 0.00000 0.03990 0.00000 0.30788 0.00000 20 3PZ 0.00000 -0.58755 0.00000 0.56284 0.00000 21 3 H 1S -0.45297 -0.17171 0.29742 -0.07314 0.00731 22 2S -0.00581 0.13652 -0.23647 -0.12517 0.13536 23 3PX -0.44007 -0.14934 -0.04632 0.26663 0.12226 24 3PY 0.05392 -0.21876 -0.14934 -0.15394 0.38742 25 3PZ -0.30838 0.29377 -0.50883 0.56284 -0.33522 26 4 H 1S 0.45297 -0.17171 -0.29742 -0.07314 -0.00731 27 2S 0.00581 0.13652 0.23647 -0.12517 -0.13536 28 3PX -0.44007 0.14934 -0.04632 -0.26663 0.12226 29 3PY -0.05392 -0.21876 0.14934 -0.15394 -0.38742 30 3PZ 0.30838 0.29377 0.50883 0.56284 0.33522 26 27 28 29 30 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.95199 3.20016 3.42959 3.42959 3.90519 1 1 N 1S 0.00000 -0.20411 0.00000 0.00000 -0.43100 2 2S 0.00000 0.72872 0.00000 0.00000 0.89454 3 2PX 0.00000 0.00000 0.84276 0.00000 0.00000 4 2PY -0.03575 0.00000 0.00000 0.84276 0.00000 5 2PZ 0.00000 -0.41214 0.00000 0.00000 0.39079 6 3S 0.00000 2.02370 0.00000 0.00000 2.57077 7 3PX 0.00000 0.00000 0.98045 0.00000 0.00000 8 3PY 0.37388 0.00000 0.00000 0.98045 0.00000 9 3PZ 0.00000 -0.40148 0.00000 0.00000 -0.18338 10 4XX 0.65742 -0.11282 0.00000 -0.82364 -1.76554 11 4YY -0.65742 -0.11282 0.00000 0.82364 -1.76554 12 4ZZ 0.00000 -0.70102 0.00000 0.00000 -1.34636 13 4XY 0.00000 0.00000 -0.95105 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.88917 0.00000 0.00000 15 4YZ -0.56722 0.00000 0.00000 -0.88917 0.00000 16 2 H 1S -0.00844 -0.41733 0.00000 -1.04323 0.42582 17 2S -0.15630 -0.45544 0.00000 -0.64750 -0.38219 18 3PX 0.00000 0.00000 -0.08359 0.00000 0.00000 19 3PY 0.10142 0.66583 0.00000 1.10985 -0.43715 20 3PZ 0.38708 -0.28790 0.00000 -0.46394 0.25317 21 3 H 1S 0.00422 -0.41733 -0.90346 0.52161 0.42582 22 2S 0.07815 -0.45544 -0.56075 0.32375 -0.38219 23 3PX -0.38742 0.57662 0.81149 -0.51677 -0.37858 24 3PY -0.56962 -0.33291 -0.51677 0.21477 0.21858 25 3PZ -0.19354 -0.28790 -0.40178 0.23197 0.25317 26 4 H 1S 0.00422 -0.41733 0.90346 0.52161 0.42582 27 2S 0.07815 -0.45544 0.56075 0.32375 -0.38219 28 3PX 0.38742 -0.57662 0.81149 0.51677 0.37858 29 3PY -0.56962 -0.33291 0.51677 0.21477 0.21858 30 3PZ -0.19354 -0.28790 0.40178 0.23197 0.25317 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06298 2 2S -0.12236 0.39960 3 2PX 0.00000 0.00000 0.45859 4 2PY 0.00000 0.00000 0.00000 0.45859 5 2PZ -0.04423 0.08918 0.00000 0.00000 0.63549 6 3S -0.21127 0.45646 0.00000 0.00000 0.30054 7 3PX 0.00000 0.00000 0.22061 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22061 0.00000 9 3PZ -0.04940 0.10649 0.00000 0.00000 0.51146 10 4XX -0.01305 -0.00618 0.00000 -0.01129 0.00478 11 4YY -0.01305 -0.00618 0.00000 0.01129 0.00478 12 4ZZ -0.00604 -0.02162 0.00000 0.00000 -0.03925 13 4XY 0.00000 0.00000 -0.01304 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02855 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02855 0.00000 16 2 H 1S -0.04868 0.10095 0.00000 0.27051 -0.10445 17 2S 0.00175 -0.00582 0.00000 0.20075 -0.08151 18 3PX 0.00000 0.00000 0.01256 0.00000 0.00000 19 3PY 0.00718 -0.01386 0.00000 -0.00677 0.00863 20 3PZ -0.00461 0.00939 0.00000 0.00658 0.01619 21 3 H 1S -0.04868 0.10095 0.23427 -0.13526 -0.10445 22 2S 0.00175 -0.00582 0.17385 -0.10037 -0.08151 23 3PX 0.00622 -0.01200 -0.00194 0.00837 0.00747 24 3PY -0.00359 0.00693 0.00837 0.00772 -0.00431 25 3PZ -0.00461 0.00939 0.00570 -0.00329 0.01619 26 4 H 1S -0.04868 0.10095 -0.23427 -0.13526 -0.10445 27 2S 0.00175 -0.00582 -0.17385 -0.10037 -0.08151 28 3PX -0.00622 0.01200 -0.00194 -0.00837 -0.00747 29 3PY -0.00359 0.00693 -0.00837 0.00772 -0.00431 30 3PZ -0.00461 0.00939 -0.00570 -0.00329 0.01619 6 7 8 9 10 6 3S 0.58768 7 3PX 0.00000 0.10613 8 3PY 0.00000 0.00000 0.10613 9 3PZ 0.27915 0.00000 0.00000 0.41476 10 4XX -0.00459 0.00000 -0.00543 0.00326 0.00054 11 4YY -0.00459 0.00000 0.00543 0.00326 -0.00001 12 4ZZ -0.03536 0.00000 0.00000 -0.03301 0.00009 13 4XY 0.00000 -0.00627 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01373 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01373 0.00000 0.00070 16 2 H 1S 0.07503 0.00000 0.13014 -0.07366 -0.00934 17 2S -0.03246 0.00000 0.09657 -0.06510 -0.00564 18 3PX 0.00000 0.00604 0.00000 0.00000 0.00000 19 3PY -0.01216 0.00000 -0.00326 0.00559 0.00047 20 3PZ 0.01531 0.00000 0.00316 0.01367 -0.00016 21 3 H 1S 0.07503 0.11270 -0.06507 -0.07366 0.00065 22 2S -0.03246 0.08363 -0.04829 -0.06510 0.00178 23 3PX -0.01053 -0.00093 0.00403 0.00484 0.00006 24 3PY 0.00608 0.00403 0.00372 -0.00279 -0.00034 25 3PZ 0.01531 0.00274 -0.00158 0.01367 0.00009 26 4 H 1S 0.07503 -0.11270 -0.06507 -0.07366 0.00065 27 2S -0.03246 -0.08363 -0.04829 -0.06510 0.00178 28 3PX 0.01053 -0.00093 -0.00403 -0.00484 -0.00006 29 3PY 0.00608 -0.00403 0.00372 -0.00279 -0.00034 30 3PZ 0.01531 -0.00274 -0.00158 0.01367 0.00009 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00009 0.00319 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00081 0.00178 15 4YZ -0.00070 0.00000 0.00000 0.00000 0.00178 16 2 H 1S 0.00399 0.00178 0.00000 0.00000 -0.01684 17 2S 0.00425 0.00482 0.00000 0.00000 -0.01250 18 3PX 0.00000 0.00000 -0.00036 -0.00078 0.00000 19 3PY 0.00014 0.00007 0.00000 0.00000 0.00042 20 3PZ 0.00017 -0.00129 0.00000 0.00000 -0.00041 21 3 H 1S -0.00601 0.00178 -0.00666 -0.01458 0.00842 22 2S -0.00317 0.00482 -0.00494 -0.01082 0.00625 23 3PX 0.00047 0.00006 0.00006 0.00012 -0.00052 24 3PY 0.00004 -0.00004 -0.00024 -0.00052 -0.00048 25 3PZ -0.00008 -0.00129 -0.00016 -0.00035 0.00020 26 4 H 1S -0.00601 0.00178 0.00666 0.01458 0.00842 27 2S -0.00317 0.00482 0.00494 0.01082 0.00625 28 3PX -0.00047 -0.00006 0.00006 0.00012 0.00052 29 3PY 0.00004 -0.00004 0.00024 0.00052 -0.00048 30 3PZ -0.00008 -0.00129 0.00016 0.00035 0.00020 16 17 18 19 20 16 2 H 1S 0.21149 17 2S 0.13352 0.09841 18 3PX 0.00000 0.00000 0.00034 19 3PY -0.00995 -0.00429 0.00000 0.00081 20 3PZ 0.00336 0.00091 0.00000 -0.00016 0.00064 21 3 H 1S -0.02786 -0.04411 0.00641 -0.00396 -0.00246 22 2S -0.04411 -0.03340 0.00476 0.00015 -0.00341 23 3PX -0.00022 0.00251 -0.00005 0.00049 0.00007 24 3PY 0.00753 0.00405 0.00023 -0.00047 0.00014 25 3PZ -0.00246 -0.00341 0.00016 -0.00001 0.00050 26 4 H 1S -0.02786 -0.04411 -0.00641 -0.00396 -0.00246 27 2S -0.04411 -0.03340 -0.00476 0.00015 -0.00341 28 3PX 0.00022 -0.00251 -0.00005 -0.00049 -0.00007 29 3PY 0.00753 0.00405 -0.00023 -0.00047 0.00014 30 3PZ -0.00246 -0.00341 -0.00016 -0.00001 0.00050 21 22 23 24 25 21 3 H 1S 0.21149 22 2S 0.13352 0.09841 23 3PX -0.00862 -0.00372 0.00069 24 3PY 0.00497 0.00215 -0.00020 0.00046 25 3PZ 0.00336 0.00091 -0.00014 0.00008 0.00064 26 4 H 1S -0.02786 -0.04411 -0.00663 -0.00358 -0.00246 27 2S -0.04411 -0.03340 -0.00225 -0.00420 -0.00341 28 3PX 0.00663 0.00225 -0.00068 0.00013 0.00009 29 3PY -0.00358 -0.00420 -0.00013 0.00015 -0.00013 30 3PZ -0.00246 -0.00341 -0.00009 -0.00013 0.00050 26 27 28 29 30 26 4 H 1S 0.21149 27 2S 0.13352 0.09841 28 3PX 0.00862 0.00372 0.00069 29 3PY 0.00497 0.00215 0.00020 0.00046 30 3PZ 0.00336 0.00091 0.00014 0.00008 0.00064 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06298 2 2S -0.02719 0.39960 3 2PX 0.00000 0.00000 0.45859 4 2PY 0.00000 0.00000 0.00000 0.45859 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63549 6 3S -0.03631 0.35399 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11456 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11456 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.26560 10 4XX -0.00066 -0.00393 0.00000 0.00000 0.00000 11 4YY -0.00066 -0.00393 0.00000 0.00000 0.00000 12 4ZZ -0.00030 -0.01375 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00166 0.02610 0.00000 0.08087 0.01323 17 2S 0.00014 -0.00246 0.00000 0.03602 0.00619 18 3PX 0.00000 0.00000 0.00185 0.00000 0.00000 19 3PY -0.00034 0.00409 0.00000 0.00205 0.00164 20 3PZ -0.00009 0.00117 0.00000 0.00125 0.00108 21 3 H 1S -0.00166 0.02610 0.06065 0.02022 0.01323 22 2S 0.00014 -0.00246 0.02701 0.00900 0.00619 23 3PX -0.00026 0.00307 0.00037 0.00163 0.00123 24 3PY -0.00009 0.00102 0.00163 0.00027 0.00041 25 3PZ -0.00009 0.00117 0.00094 0.00031 0.00108 26 4 H 1S -0.00166 0.02610 0.06065 0.02022 0.01323 27 2S 0.00014 -0.00246 0.02701 0.00900 0.00619 28 3PX -0.00026 0.00307 0.00037 0.00163 0.00123 29 3PY -0.00009 0.00102 0.00163 0.00027 0.00041 30 3PZ -0.00009 0.00117 0.00094 0.00031 0.00108 6 7 8 9 10 6 3S 0.58768 7 3PX 0.00000 0.10613 8 3PY 0.00000 0.00000 0.10613 9 3PZ 0.00000 0.00000 0.00000 0.41476 10 4XX -0.00308 0.00000 0.00000 0.00000 0.00054 11 4YY -0.00308 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.02370 0.00000 0.00000 0.00000 0.00003 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03045 0.00000 0.06632 0.01590 -0.00134 17 2S -0.02281 0.00000 0.04781 0.01365 -0.00213 18 3PX 0.00000 0.00146 0.00000 0.00000 0.00000 19 3PY 0.00239 0.00000 0.00009 0.00064 -0.00006 20 3PZ 0.00127 0.00000 0.00036 0.00264 -0.00001 21 3 H 1S 0.03045 0.04974 0.01658 0.01590 0.00025 22 2S -0.02281 0.03586 0.01195 0.01365 0.00076 23 3PX 0.00179 -0.00004 0.00047 0.00048 -0.00001 24 3PY 0.00060 0.00047 0.00065 0.00016 -0.00009 25 3PZ 0.00127 0.00027 0.00009 0.00264 0.00002 26 4 H 1S 0.03045 0.04974 0.01658 0.01590 0.00025 27 2S -0.02281 0.03586 0.01195 0.01365 0.00076 28 3PX 0.00179 -0.00004 0.00047 0.00048 -0.00001 29 3PY 0.00060 0.00047 0.00065 0.00016 -0.00009 30 3PZ 0.00127 0.00027 0.00009 0.00264 0.00002 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00003 0.00319 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00000 0.00178 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00178 16 2 H 1S 0.00182 0.00036 0.00000 0.00000 0.00386 17 2S 0.00188 0.00188 0.00000 0.00000 0.00059 18 3PX 0.00000 0.00000 -0.00011 0.00011 0.00000 19 3PY -0.00004 -0.00002 0.00000 0.00000 0.00011 20 3PZ 0.00005 0.00008 0.00000 0.00000 -0.00006 21 3 H 1S -0.00133 0.00036 0.00156 0.00290 0.00097 22 2S -0.00125 0.00188 0.00024 0.00044 0.00015 23 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 24 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002 25 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 26 4 H 1S -0.00133 0.00036 0.00156 0.00290 0.00097 27 2S -0.00125 0.00188 0.00024 0.00044 0.00015 28 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 29 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002 30 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 16 17 18 19 20 16 2 H 1S 0.21149 17 2S 0.08789 0.09841 18 3PX 0.00000 0.00000 0.00034 19 3PY 0.00000 0.00000 0.00000 0.00081 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 21 3 H 1S -0.00096 -0.00845 0.00013 0.00014 0.00000 22 2S -0.00845 -0.01565 0.00028 -0.00002 0.00000 23 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 24 3PY 0.00027 0.00042 0.00001 0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00096 -0.00845 0.00013 0.00014 0.00000 27 2S -0.00845 -0.01565 0.00028 -0.00002 0.00000 28 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 29 3PY 0.00027 0.00042 0.00001 0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21149 22 2S 0.08789 0.09841 23 3PX 0.00000 0.00000 0.00069 24 3PY 0.00000 0.00000 0.00000 0.00046 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 26 4 H 1S -0.00096 -0.00845 0.00027 0.00000 0.00000 27 2S -0.00845 -0.01565 0.00027 0.00000 0.00000 28 3PX 0.00027 0.00027 0.00004 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21149 27 2S 0.08789 0.09841 28 3PX 0.00000 0.00000 0.00069 29 3PY 0.00000 0.00000 0.00000 0.00046 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 Gross orbital populations: 1 1 1 N 1S 1.99198 2 2S 0.79151 3 2PX 0.75623 4 2PY 0.75623 5 2PZ 0.96753 6 3S 0.90939 7 3PX 0.39475 8 3PY 0.39475 9 3PZ 0.77882 10 4XX -0.00880 11 4YY -0.00880 12 4ZZ -0.02764 13 4XY 0.00390 14 4XZ 0.00868 15 4YZ 0.00868 16 2 H 1S 0.51700 17 2S 0.21940 18 3PX 0.00449 19 3PY 0.01166 20 3PZ 0.00838 21 3 H 1S 0.51700 22 2S 0.21940 23 3PX 0.00987 24 3PY 0.00628 25 3PZ 0.00838 26 4 H 1S 0.51700 27 2S 0.21940 28 3PX 0.00987 29 3PY 0.00628 30 3PZ 0.00838 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.702515 0.338229 0.338229 0.338229 2 H 0.338229 0.487481 -0.032389 -0.032389 3 H 0.338229 -0.032389 0.487481 -0.032389 4 H 0.338229 -0.032389 -0.032389 0.487481 Mulliken charges: 1 1 N -0.717203 2 H 0.239068 3 H 0.239068 4 H 0.239068 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2244 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8452 Tot= 1.8452 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1574 YY= -6.1574 ZZ= -8.7221 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8549 YY= 0.8549 ZZ= -1.7098 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7683 ZZZ= -1.6140 XYY= 0.0000 XXY= -0.7683 XXZ= -0.8488 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8488 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7074 YYYY= -9.7074 ZZZZ= -9.7068 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3109 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2358 XXZZ= -3.2715 YYZZ= -3.2715 XXYZ= 0.3109 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.190064705777D+01 E-N=-1.556822536199D+02 KE= 5.604813557867D+01 Symmetry A' KE= 5.342694724237D+01 Symmetry A" KE= 2.621188336306D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.305493 21.960745 2 (A1)--O -0.844818 1.812846 3 (E)--O -0.450473 1.310594 4 (E)--O -0.450473 1.310594 5 (A1)--O -0.253100 1.629289 6 (A1)--V 0.080005 1.023739 7 (E)--V 0.169419 1.054403 8 (E)--V 0.169419 1.054403 9 (E)--V 0.678496 1.653152 10 (E)--V 0.678496 1.653152 11 (A1)--V 0.714395 2.707669 12 (E)--V 0.875869 2.900889 13 (E)--V 0.875869 2.900889 14 (A1)--V 0.885905 2.592854 15 (A1)--V 1.133604 2.048069 16 (E)--V 1.418859 2.413489 17 (E)--V 1.418859 2.413489 18 (A1)--V 1.831304 2.870832 19 (A2)--V 2.093992 2.923024 20 (E)--V 2.242592 3.247623 21 (E)--V 2.242592 3.247623 22 (E)--V 2.347509 3.395068 23 (E)--V 2.347509 3.395068 24 (A1)--V 2.792702 3.727144 25 (E)--V 2.951987 3.925880 26 (E)--V 2.951987 3.925880 27 (A1)--V 3.200157 5.757191 28 (E)--V 3.429591 5.355699 29 (E)--V 3.429591 5.355699 30 (A1)--V 3.905188 8.819558 Total kinetic energy from orbitals= 5.604813557867D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: nh3 optimisation Storage needed: 2904 in NPA, 3721 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99982 -14.16778 2 N 1 S Val( 2S) 1.53237 -0.57696 3 N 1 S Ryd( 3S) 0.00043 1.20871 4 N 1 S Ryd( 4S) 0.00000 3.73003 5 N 1 px Val( 2p) 1.37255 -0.16281 6 N 1 px Ryd( 3p) 0.00158 0.77562 7 N 1 py Val( 2p) 1.37255 -0.16281 8 N 1 py Ryd( 3p) 0.00158 0.77562 9 N 1 pz Val( 2p) 1.83343 -0.21385 10 N 1 pz Ryd( 3p) 0.00522 0.73491 11 N 1 dxy Ryd( 3d) 0.00016 2.41237 12 N 1 dxz Ryd( 3d) 0.00162 2.29433 13 N 1 dyz Ryd( 3d) 0.00162 2.29433 14 N 1 dx2y2 Ryd( 3d) 0.00016 2.41237 15 N 1 dz2 Ryd( 3d) 0.00193 2.08053 16 H 2 S Val( 1S) 0.62254 0.13653 17 H 2 S Ryd( 2S) 0.00093 0.57825 18 H 2 px Ryd( 2p) 0.00034 2.32038 19 H 2 py Ryd( 2p) 0.00053 2.93463 20 H 2 pz Ryd( 2p) 0.00066 2.40586 21 H 3 S Val( 1S) 0.62254 0.13653 22 H 3 S Ryd( 2S) 0.00093 0.57825 23 H 3 px Ryd( 2p) 0.00048 2.78107 24 H 3 py Ryd( 2p) 0.00039 2.47394 25 H 3 pz Ryd( 2p) 0.00066 2.40586 26 H 4 S Val( 1S) 0.62254 0.13653 27 H 4 S Ryd( 2S) 0.00093 0.57825 28 H 4 px Ryd( 2p) 0.00048 2.78107 29 H 4 py Ryd( 2p) 0.00039 2.47394 30 H 4 pz Ryd( 2p) 0.00066 2.40586 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12503 1.99982 6.11090 0.01431 8.12503 H 2 0.37501 0.00000 0.62254 0.00245 0.62499 H 3 0.37501 0.00000 0.62254 0.00245 0.62499 H 4 0.37501 0.00000 0.62254 0.00245 0.62499 ======================================================================= * Total * 0.00000 1.99982 7.97851 0.02167 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9908% of 2) Valence 7.97851 ( 99.7314% of 8) Natural Minimal Basis 9.97833 ( 99.7833% of 10) Natural Rydberg Basis 0.02167 ( 0.2167% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.53)2p( 4.58)3p( 0.01)3d( 0.01) H 2 1S( 0.62) H 3 1S( 0.62) H 4 1S( 0.62) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.99429 0.00571 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99982 ( 99.991% of 2) Valence Lewis 7.99448 ( 99.931% of 8) ================== ============================ Total Lewis 9.99429 ( 99.943% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00571 ( 0.057% of 10) ================== ============================ Total non-Lewis 0.00571 ( 0.057% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99909) BD ( 1) N 1 - H 2 ( 68.83%) 0.8296* N 1 s( 24.89%)p 3.01( 75.02%)d 0.00( 0.09%) 0.0001 0.4989 0.0059 0.0000 0.0000 0.0000 0.8155 0.0277 -0.2905 0.0051 0.0000 0.0000 -0.0281 -0.0087 0.0013 ( 31.17%) 0.5583* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0000 -0.0289 0.0072 2. (1.99909) BD ( 1) N 1 - H 3 ( 68.83%) 0.8296* N 1 s( 24.89%)p 3.01( 75.02%)d 0.00( 0.09%) 0.0001 0.4989 0.0059 0.0000 0.7062 0.0240 -0.4077 -0.0138 -0.2905 0.0051 -0.0076 -0.0243 0.0140 0.0044 0.0013 ( 31.17%) 0.5583* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0250 0.0145 0.0072 3. (1.99909) BD ( 1) N 1 - H 4 ( 68.83%) 0.8296* N 1 s( 24.89%)p 3.01( 75.02%)d 0.00( 0.09%) 0.0001 0.4989 0.0059 0.0000 -0.7062 -0.0240 -0.4077 -0.0138 -0.2905 0.0051 0.0076 0.0243 0.0140 0.0044 0.0013 ( 31.17%) 0.5583* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0250 0.0145 0.0072 4. (1.99982) CR ( 1) N 1 s(100.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99722) LP ( 1) N 1 s( 25.30%)p 2.95( 74.61%)d 0.00( 0.10%) 0.0001 0.5028 -0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.8623 -0.0506 0.0000 0.0000 0.0000 0.0000 -0.0310 6. (0.00000) RY*( 1) N 1 s( 99.98%)p 0.00( 0.02%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) N 1 s(100.00%) 8. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 9. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 10. (0.00000) RY*( 5) N 1 s( 0.03%)p99.99( 99.97%)d 0.01( 0.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 15. (0.00000) RY*(10) N 1 s( 0.02%)p 4.20( 0.08%)d99.99( 99.90%) 16. (0.00111) RY*( 1) H 2 s( 72.69%)p 0.38( 27.31%) 0.0038 0.8525 0.0000 0.0017 -0.5226 17. (0.00045) RY*( 2) H 2 s( 26.68%)p 2.75( 73.32%) -0.0017 0.5165 0.0000 0.1503 0.8430 18. (0.00034) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 19. (0.00000) RY*( 4) H 2 s( 0.73%)p99.99( 99.27%) 20. (0.00111) RY*( 1) H 3 s( 72.69%)p 0.38( 27.31%) 0.0038 0.8525 0.0015 -0.0009 -0.5226 21. (0.00045) RY*( 2) H 3 s( 26.68%)p 2.75( 73.32%) -0.0017 0.5165 0.1302 -0.0751 0.8430 22. (0.00034) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 23. (0.00000) RY*( 4) H 3 s( 0.73%)p99.99( 99.27%) 24. (0.00111) RY*( 1) H 4 s( 72.69%)p 0.38( 27.31%) 0.0038 0.8525 -0.0015 -0.0009 -0.5226 25. (0.00045) RY*( 2) H 4 s( 26.68%)p 2.75( 73.32%) -0.0017 0.5165 -0.1302 -0.0751 0.8430 26. (0.00034) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 27. (0.00000) RY*( 4) H 4 s( 0.73%)p99.99( 99.27%) 28. (0.00000) BD*( 1) N 1 - H 2 ( 31.17%) 0.5583* N 1 s( 24.89%)p 3.01( 75.02%)d 0.00( 0.09%) ( 68.83%) -0.8296* H 2 s( 99.91%)p 0.00( 0.09%) 29. (0.00000) BD*( 1) N 1 - H 3 ( 31.17%) 0.5583* N 1 s( 24.89%)p 3.01( 75.02%)d 0.00( 0.09%) ( 68.83%) -0.8296* H 3 s( 99.91%)p 0.00( 0.09%) 30. (0.00000) BD*( 1) N 1 - H 4 ( 31.17%) 0.5583* N 1 s( 24.89%)p 3.01( 75.02%)d 0.00( 0.09%) ( 68.83%) -0.8296* H 4 s( 99.91%)p 0.00( 0.09%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 113.0 90.0 108.7 90.0 4.3 -- -- -- 2. BD ( 1) N 1 - H 3 113.0 330.0 108.7 330.0 4.3 -- -- -- 3. BD ( 1) N 1 - H 4 113.0 210.0 108.7 210.0 4.3 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 5. LP ( 1) N 1 / 16. RY*( 1) H 2 1.01 1.43 0.034 5. LP ( 1) N 1 / 17. RY*( 2) H 2 0.68 2.16 0.034 5. LP ( 1) N 1 / 20. RY*( 1) H 3 1.01 1.43 0.034 5. LP ( 1) N 1 / 21. RY*( 2) H 3 0.68 2.16 0.034 5. LP ( 1) N 1 / 24. RY*( 1) H 4 1.01 1.43 0.034 5. LP ( 1) N 1 / 25. RY*( 2) H 4 0.68 2.16 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99909 -0.60447 2. BD ( 1) N 1 - H 3 1.99909 -0.60447 3. BD ( 1) N 1 - H 4 1.99909 -0.60447 4. CR ( 1) N 1 1.99982 -14.16737 5. LP ( 1) N 1 1.99722 -0.31722 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20835 7. RY*( 2) N 1 0.00000 3.73003 8. RY*( 3) N 1 0.00000 0.77334 9. RY*( 4) N 1 0.00000 0.77334 10. RY*( 5) N 1 0.00000 0.73745 11. RY*( 6) N 1 0.00000 2.41034 12. RY*( 7) N 1 0.00000 2.29066 13. RY*( 8) N 1 0.00000 2.29043 14. RY*( 9) N 1 0.00000 2.41056 15. RY*( 10) N 1 0.00000 2.08195 16. RY*( 1) H 2 0.00111 1.11469 17. RY*( 2) H 2 0.00045 1.84711 18. RY*( 3) H 2 0.00034 2.32038 19. RY*( 4) H 2 0.00000 2.94831 20. RY*( 1) H 3 0.00111 1.11469 21. RY*( 2) H 3 0.00045 1.84711 22. RY*( 3) H 3 0.00034 2.32038 23. RY*( 4) H 3 0.00000 2.94831 24. RY*( 1) H 4 0.00111 1.11469 25. RY*( 2) H 4 0.00045 1.84711 26. RY*( 3) H 4 0.00034 2.32038 27. RY*( 4) H 4 0.00000 2.94831 28. BD*( 1) N 1 - H 2 0.00000 0.48721 29. BD*( 1) N 1 - H 3 0.00000 0.48721 30. BD*( 1) N 1 - H 4 0.00000 0.48721 ------------------------------- Total Lewis 9.99429 ( 99.9429%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00571 ( 0.0571%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-110|FOpt|RB3LYP|6-31G(d,p)|H3N1|MG5715|14-M ar-2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine pop=(full,nbo)||nh3 optimisation||0,1|N,0.,0.000000001,0.08 06461417|H,-0.0000000037,0.9368608797,-0.3161678271|H,0.8113453227,-0. 4684304351,-0.3161678271|H,-0.8113453189,-0.4684304416,-0.3161678271|| Version=EM64W-G09RevD.01|State=1-A1|HF=-56.5577681|RMSD=1.253e-009|RMS F=2.521e-004|Dipole=0.,0.,-0.725962|Quadrupole=0.6355858,0.6355858,-1. 2711715,0.,0.,0.|PG=C03V [C3(N1),3SGV(H1)]||@ ... FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 14 14:56:46 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\PHunt_nh3_optf_pop.chk" ---------------- nh3 optimisation ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.000000001,0.0806461417 H,0,-0.0000000037,0.9368608797,-0.3161678271 H,0,0.8113453227,-0.4684304351,-0.3161678271 H,0,-0.8113453189,-0.4684304416,-0.3161678271 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0174 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0174 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0174 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.7733 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 105.7733 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 105.7733 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 111.9199 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 0.080646 2 1 0 0.000000 0.936861 -0.316168 3 1 0 0.811345 -0.468430 -0.316168 4 1 0 -0.811345 -0.468430 -0.316168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017433 0.000000 3 H 1.017433 1.622691 0.000000 4 H 1.017433 1.622691 1.622691 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 0.119044 2 1 0 0.000000 0.936861 -0.277770 3 1 0 0.811345 -0.468430 -0.277770 4 1 0 -0.811345 -0.468430 -0.277770 --------------------------------------------------------------------- Rotational constants (GHZ): 294.0976531 294.0976531 190.4410599 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9006470578 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.83D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "H:\PHunt_nh3_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=993785. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -56.5577680957 A.U. after 1 cycles NFock= 1 Conv=0.77D-18 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 30 NOA= 5 NOB= 5 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=970448. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.39D-15 1.11D-08 XBig12= 4.72D+00 1.32D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.39D-15 1.11D-08 XBig12= 3.57D-01 2.99D-01. 9 vectors produced by pass 2 Test12= 1.39D-15 1.11D-08 XBig12= 3.19D-03 1.98D-02. 9 vectors produced by pass 3 Test12= 1.39D-15 1.11D-08 XBig12= 2.37D-06 7.57D-04. 9 vectors produced by pass 4 Test12= 1.39D-15 1.11D-08 XBig12= 1.19D-09 1.25D-05. 4 vectors produced by pass 5 Test12= 1.39D-15 1.11D-08 XBig12= 3.52D-13 2.10D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 49 with 9 vectors. Isotropic polarizability for W= 0.000000 8.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.30549 -0.84482 -0.45047 -0.45047 -0.25310 Alpha virt. eigenvalues -- 0.08000 0.16942 0.16942 0.67850 0.67850 Alpha virt. eigenvalues -- 0.71440 0.87587 0.87587 0.88591 1.13360 Alpha virt. eigenvalues -- 1.41886 1.41886 1.83130 2.09399 2.24259 Alpha virt. eigenvalues -- 2.24259 2.34751 2.34751 2.79270 2.95199 Alpha virt. eigenvalues -- 2.95199 3.20016 3.42959 3.42959 3.90519 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.30549 -0.84482 -0.45047 -0.45047 -0.25310 1 1 N 1S 0.99274 -0.20028 0.00000 0.00000 -0.07644 2 2S 0.03461 0.41527 0.00000 0.00000 0.16172 3 2PX 0.00000 0.00000 0.00000 0.47885 0.00000 4 2PY 0.00000 0.00000 0.47885 0.00000 0.00000 5 2PZ -0.00146 -0.10797 0.00000 0.00000 0.55325 6 3S 0.00386 0.41217 0.00000 0.00000 0.35206 7 3PX 0.00000 0.00000 0.00000 0.23036 0.00000 8 3PY 0.00000 0.00000 0.23036 0.00000 0.00000 9 3PZ 0.00028 -0.04816 0.00000 0.00000 0.45284 10 4XX -0.00795 -0.00786 -0.01179 0.00000 0.00276 11 4YY -0.00795 -0.00786 0.01179 0.00000 0.00276 12 4ZZ -0.00810 -0.01072 0.00000 0.00000 -0.03758 13 4XY 0.00000 0.00000 0.00000 -0.01362 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.02981 0.00000 15 4YZ 0.00000 0.00000 -0.02981 0.00000 0.00000 16 2 H 1S 0.00011 0.14712 0.28246 0.00000 -0.06569 17 2S -0.00042 0.02019 0.20961 0.00000 -0.06973 18 3PX 0.00000 0.00000 0.00000 0.01311 0.00000 19 3PY 0.00024 -0.01835 -0.00707 0.00000 0.00422 20 3PZ -0.00007 0.00521 0.00687 0.00000 0.01564 21 3 H 1S 0.00011 0.14712 -0.14123 0.24462 -0.06569 22 2S -0.00042 0.02019 -0.10481 0.18153 -0.06973 23 3PX 0.00021 -0.01589 0.00874 -0.00203 0.00365 24 3PY -0.00012 0.00918 0.00807 0.00874 -0.00211 25 3PZ -0.00007 0.00521 -0.00343 0.00595 0.01564 26 4 H 1S 0.00011 0.14712 -0.14123 -0.24462 -0.06569 27 2S -0.00042 0.02019 -0.10481 -0.18153 -0.06973 28 3PX -0.00021 0.01589 -0.00874 -0.00203 -0.00365 29 3PY -0.00012 0.00918 0.00807 -0.00874 -0.00211 30 3PZ -0.00007 0.00521 -0.00343 -0.00595 0.01564 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.08000 0.16942 0.16942 0.67850 0.67850 1 1 N 1S -0.12782 0.00000 0.00000 0.00000 0.00000 2 2S 0.16736 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 -0.41578 0.00000 -0.34661 0.00000 4 2PY 0.00000 0.00000 -0.41578 0.00000 -0.34661 5 2PZ -0.19567 0.00000 0.00000 0.00000 0.00000 6 3S 1.81235 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 -1.00306 0.00000 1.08965 0.00000 8 3PY 0.00000 0.00000 -1.00306 0.00000 1.08965 9 3PZ -0.47330 0.00000 0.00000 0.00000 0.00000 10 4XX -0.04058 0.00000 -0.00620 0.00000 0.11797 11 4YY -0.04058 0.00000 0.00620 0.00000 -0.11797 12 4ZZ -0.03147 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 -0.00716 0.00000 0.13622 0.00000 14 4XZ 0.00000 0.01451 0.00000 0.08614 0.00000 15 4YZ 0.00000 0.00000 0.01451 0.00000 0.08614 16 2 H 1S -0.05302 0.00000 0.10290 0.00000 -0.77100 17 2S -0.91826 0.00000 1.63360 0.00000 0.14827 18 3PX 0.00000 -0.00805 0.00000 0.05411 0.00000 19 3PY -0.00816 0.00000 0.00011 0.00000 0.00826 20 3PZ 0.00265 0.00000 -0.00537 0.00000 0.01597 21 3 H 1S -0.05302 0.08911 -0.05145 -0.66771 0.38550 22 2S -0.91826 1.41474 -0.81680 0.12841 -0.07414 23 3PX -0.00706 -0.00193 -0.00353 0.01972 0.01985 24 3PY 0.00408 -0.00353 -0.00601 0.01985 0.04264 25 3PZ 0.00265 -0.00465 0.00269 0.01383 -0.00798 26 4 H 1S -0.05302 -0.08911 -0.05145 0.66771 0.38550 27 2S -0.91826 -1.41474 -0.81680 -0.12841 -0.07414 28 3PX 0.00706 -0.00193 0.00353 0.01972 -0.01985 29 3PY 0.00408 0.00353 -0.00601 -0.01985 0.04264 30 3PZ 0.00265 0.00465 0.00269 -0.01383 -0.00798 11 12 13 14 15 (A1)--V (E)--V (E)--V (A1)--V (A1)--V Eigenvalues -- 0.71440 0.87587 0.87587 0.88591 1.13360 1 1 N 1S 0.01154 0.00000 0.00000 0.06802 -0.07916 2 2S -0.12816 0.00000 0.00000 -0.67618 -1.49984 3 2PX 0.00000 -0.88718 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.88718 0.00000 0.00000 5 2PZ -0.96685 0.00000 0.00000 0.08008 0.15948 6 3S -0.16734 0.00000 0.00000 1.06300 3.95293 7 3PX 0.00000 1.54926 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -1.54926 0.00000 0.00000 9 3PZ 1.13539 0.00000 0.00000 0.05492 -0.74671 10 4XX -0.08151 0.00000 0.14646 0.05968 -0.37765 11 4YY -0.08151 0.00000 -0.14646 0.05968 -0.37765 12 4ZZ -0.04339 0.00000 0.00000 -0.21500 -0.04296 13 4XY 0.00000 -0.16911 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.12887 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.12887 0.00000 0.00000 16 2 H 1S 0.00402 0.00000 -0.46199 0.64652 -0.30203 17 2S 0.20490 0.00000 1.58566 -0.58529 -0.78113 18 3PX 0.00000 -0.03650 0.00000 0.00000 0.00000 19 3PY -0.05276 0.00000 -0.14818 0.11216 -0.01861 20 3PZ 0.00859 0.00000 0.07703 0.01079 -0.08681 21 3 H 1S 0.00402 0.40009 0.23099 0.64652 -0.30203 22 2S 0.20490 -1.37322 -0.79283 -0.58529 -0.78113 23 3PX -0.04569 0.10201 0.07997 0.09714 -0.01611 24 3PY 0.02638 -0.07997 -0.00967 -0.05608 0.00930 25 3PZ 0.00859 -0.06671 -0.03852 0.01079 -0.08681 26 4 H 1S 0.00402 -0.40009 0.23099 0.64652 -0.30203 27 2S 0.20490 1.37322 -0.79283 -0.58529 -0.78113 28 3PX 0.04569 0.10201 -0.07997 -0.09714 0.01611 29 3PY 0.02638 0.07997 -0.00967 -0.05608 0.00930 30 3PZ 0.00859 0.06671 -0.03852 0.01079 -0.08681 16 17 18 19 20 (E)--V (E)--V (A1)--V (A2)--V (E)--V Eigenvalues -- 1.41886 1.41886 1.83130 2.09399 2.24259 1 1 N 1S 0.00000 0.00000 -0.06536 0.00000 0.00000 2 2S 0.00000 0.00000 -0.65019 0.00000 0.00000 3 2PX 0.01947 0.00000 0.00000 0.00000 -0.15793 4 2PY 0.00000 0.01947 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.01888 0.00000 0.00000 6 3S 0.00000 0.00000 1.93059 0.00000 0.00000 7 3PX 0.15543 0.00000 0.00000 0.00000 0.69314 8 3PY 0.00000 0.15543 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.68178 0.00000 0.00000 10 4XX 0.00000 -0.35737 0.25693 0.00000 0.00000 11 4YY 0.00000 0.35737 0.25693 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.87801 0.00000 0.00000 13 4XY -0.41265 0.00000 0.00000 0.00000 -0.44851 14 4XZ 0.51805 0.00000 0.00000 0.00000 -0.22505 15 4YZ 0.00000 0.51805 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.07440 -0.47215 0.00000 0.00000 17 2S 0.00000 -0.02770 -0.28034 0.00000 0.00000 18 3PX -0.27481 0.00000 0.00000 0.58773 -0.34669 19 3PY 0.00000 0.10254 0.00635 0.00000 0.00000 20 3PZ 0.00000 0.26995 0.22807 0.00000 0.00000 21 3 H 1S -0.06444 0.03720 -0.47215 0.00000 -0.45297 22 2S -0.02399 0.01385 -0.28034 0.00000 -0.00581 23 3PX 0.00821 -0.16340 0.00550 -0.29387 -0.44007 24 3PY -0.16340 -0.18047 -0.00318 -0.50899 0.05392 25 3PZ 0.23378 -0.13497 0.22807 0.00000 -0.30838 26 4 H 1S 0.06444 0.03720 -0.47215 0.00000 0.45297 27 2S 0.02399 0.01385 -0.28034 0.00000 0.00581 28 3PX 0.00821 0.16340 -0.00550 -0.29387 -0.44007 29 3PY 0.16340 -0.18047 -0.00318 0.50899 -0.05392 30 3PZ -0.23378 -0.13497 0.22807 0.00000 0.30838 21 22 23 24 25 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 2.24259 2.34751 2.34751 2.79270 2.95199 1 1 N 1S 0.00000 0.00000 0.00000 0.00264 0.00000 2 2S 0.00000 0.00000 0.00000 -0.15452 0.00000 3 2PX 0.00000 0.17618 0.00000 0.00000 0.00000 4 2PY -0.15793 0.00000 0.17618 0.00000 -0.03575 5 2PZ 0.00000 0.00000 0.00000 -0.10083 0.00000 6 3S 0.00000 0.00000 0.00000 0.40840 0.00000 7 3PX 0.00000 0.05961 0.00000 0.00000 0.00000 8 3PY 0.69314 0.00000 0.05961 0.00000 0.37388 9 3PZ 0.00000 0.00000 0.00000 -0.50833 0.00000 10 4XX -0.38842 0.00000 0.34976 -0.29358 0.65742 11 4YY 0.38842 0.00000 -0.34976 -0.29358 -0.65742 12 4ZZ 0.00000 0.00000 0.00000 0.76692 0.00000 13 4XY 0.00000 0.40387 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.59067 0.00000 0.00000 0.00000 15 4YZ -0.22505 0.00000 0.59067 0.00000 -0.56722 16 2 H 1S -0.52304 0.00000 0.34343 -0.07314 -0.00844 17 2S -0.00671 0.00000 -0.27305 -0.12517 -0.15630 18 3PX 0.00000 -0.30499 0.00000 0.00000 0.00000 19 3PY -0.47120 0.00000 0.03990 0.30788 0.10142 20 3PZ -0.35609 0.00000 -0.58755 0.56284 0.38708 21 3 H 1S 0.26152 0.29742 -0.17171 -0.07314 0.00422 22 2S 0.00335 -0.23647 0.13652 -0.12517 0.07815 23 3PX 0.05392 -0.04632 -0.14934 0.26663 -0.38742 24 3PY -0.37782 -0.14934 -0.21876 -0.15394 -0.56962 25 3PZ 0.17804 -0.50883 0.29377 0.56284 -0.19354 26 4 H 1S 0.26152 -0.29742 -0.17171 -0.07314 0.00422 27 2S 0.00335 0.23647 0.13652 -0.12517 0.07815 28 3PX -0.05392 -0.04632 0.14934 -0.26663 0.38742 29 3PY -0.37782 0.14934 -0.21876 -0.15394 -0.56962 30 3PZ 0.17804 0.50883 0.29377 0.56284 -0.19354 26 27 28 29 30 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.95199 3.20016 3.42959 3.42959 3.90519 1 1 N 1S 0.00000 -0.20411 0.00000 0.00000 -0.43100 2 2S 0.00000 0.72872 0.00000 0.00000 0.89454 3 2PX 0.03575 0.00000 0.84276 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.84276 0.00000 5 2PZ 0.00000 -0.41214 0.00000 0.00000 0.39079 6 3S 0.00000 2.02370 0.00000 0.00000 2.57077 7 3PX -0.37388 0.00000 0.98045 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.98045 0.00000 9 3PZ 0.00000 -0.40148 0.00000 0.00000 -0.18338 10 4XX 0.00000 -0.11282 0.00000 -0.82364 -1.76554 11 4YY 0.00000 -0.11282 0.00000 0.82364 -1.76554 12 4ZZ 0.00000 -0.70102 0.00000 0.00000 -1.34636 13 4XY -0.75912 0.00000 -0.95105 0.00000 0.00000 14 4XZ 0.56722 0.00000 -0.88917 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.88917 0.00000 16 2 H 1S 0.00000 -0.41733 0.00000 -1.04323 0.42582 17 2S 0.00000 -0.45544 0.00000 -0.64750 -0.38219 18 3PX 0.79330 0.00000 -0.08359 0.00000 0.00000 19 3PY 0.00000 0.66583 0.00000 1.10985 -0.43715 20 3PZ 0.00000 -0.28790 0.00000 -0.46394 0.25317 21 3 H 1S 0.00731 -0.41733 -0.90346 0.52161 0.42582 22 2S 0.13536 -0.45544 -0.56075 0.32375 -0.38219 23 3PX 0.12226 0.57662 0.81149 -0.51677 -0.37858 24 3PY 0.38742 -0.33291 -0.51677 0.21477 0.21858 25 3PZ -0.33522 -0.28790 -0.40178 0.23197 0.25317 26 4 H 1S -0.00731 -0.41733 0.90346 0.52161 0.42582 27 2S -0.13536 -0.45544 0.56075 0.32375 -0.38219 28 3PX 0.12226 -0.57662 0.81149 0.51677 0.37858 29 3PY -0.38742 -0.33291 0.51677 0.21477 0.21858 30 3PZ 0.33522 -0.28790 0.40178 0.23197 0.25317 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06298 2 2S -0.12236 0.39960 3 2PX 0.00000 0.00000 0.45859 4 2PY 0.00000 0.00000 0.00000 0.45859 5 2PZ -0.04423 0.08918 0.00000 0.00000 0.63549 6 3S -0.21127 0.45646 0.00000 0.00000 0.30054 7 3PX 0.00000 0.00000 0.22061 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22061 0.00000 9 3PZ -0.04940 0.10649 0.00000 0.00000 0.51146 10 4XX -0.01305 -0.00618 0.00000 -0.01129 0.00478 11 4YY -0.01305 -0.00618 0.00000 0.01129 0.00478 12 4ZZ -0.00604 -0.02162 0.00000 0.00000 -0.03925 13 4XY 0.00000 0.00000 -0.01304 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02855 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02855 0.00000 16 2 H 1S -0.04868 0.10095 0.00000 0.27051 -0.10445 17 2S 0.00175 -0.00582 0.00000 0.20075 -0.08151 18 3PX 0.00000 0.00000 0.01256 0.00000 0.00000 19 3PY 0.00718 -0.01386 0.00000 -0.00677 0.00863 20 3PZ -0.00461 0.00939 0.00000 0.00658 0.01619 21 3 H 1S -0.04868 0.10095 0.23427 -0.13526 -0.10445 22 2S 0.00175 -0.00582 0.17385 -0.10037 -0.08151 23 3PX 0.00622 -0.01200 -0.00194 0.00837 0.00747 24 3PY -0.00359 0.00693 0.00837 0.00772 -0.00431 25 3PZ -0.00461 0.00939 0.00570 -0.00329 0.01619 26 4 H 1S -0.04868 0.10095 -0.23427 -0.13526 -0.10445 27 2S 0.00175 -0.00582 -0.17385 -0.10037 -0.08151 28 3PX -0.00622 0.01200 -0.00194 -0.00837 -0.00747 29 3PY -0.00359 0.00693 -0.00837 0.00772 -0.00431 30 3PZ -0.00461 0.00939 -0.00570 -0.00329 0.01619 6 7 8 9 10 6 3S 0.58768 7 3PX 0.00000 0.10613 8 3PY 0.00000 0.00000 0.10613 9 3PZ 0.27915 0.00000 0.00000 0.41476 10 4XX -0.00459 0.00000 -0.00543 0.00326 0.00054 11 4YY -0.00459 0.00000 0.00543 0.00326 -0.00001 12 4ZZ -0.03536 0.00000 0.00000 -0.03301 0.00009 13 4XY 0.00000 -0.00627 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01373 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01373 0.00000 0.00070 16 2 H 1S 0.07503 0.00000 0.13014 -0.07366 -0.00934 17 2S -0.03246 0.00000 0.09657 -0.06510 -0.00564 18 3PX 0.00000 0.00604 0.00000 0.00000 0.00000 19 3PY -0.01216 0.00000 -0.00326 0.00559 0.00047 20 3PZ 0.01531 0.00000 0.00316 0.01367 -0.00016 21 3 H 1S 0.07503 0.11270 -0.06507 -0.07366 0.00065 22 2S -0.03246 0.08363 -0.04829 -0.06510 0.00178 23 3PX -0.01053 -0.00093 0.00403 0.00484 0.00006 24 3PY 0.00608 0.00403 0.00372 -0.00279 -0.00034 25 3PZ 0.01531 0.00274 -0.00158 0.01367 0.00009 26 4 H 1S 0.07503 -0.11270 -0.06507 -0.07366 0.00065 27 2S -0.03246 -0.08363 -0.04829 -0.06510 0.00178 28 3PX 0.01053 -0.00093 -0.00403 -0.00484 -0.00006 29 3PY 0.00608 -0.00403 0.00372 -0.00279 -0.00034 30 3PZ 0.01531 -0.00274 -0.00158 0.01367 0.00009 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00009 0.00319 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00081 0.00178 15 4YZ -0.00070 0.00000 0.00000 0.00000 0.00178 16 2 H 1S 0.00399 0.00178 0.00000 0.00000 -0.01684 17 2S 0.00425 0.00482 0.00000 0.00000 -0.01250 18 3PX 0.00000 0.00000 -0.00036 -0.00078 0.00000 19 3PY 0.00014 0.00007 0.00000 0.00000 0.00042 20 3PZ 0.00017 -0.00129 0.00000 0.00000 -0.00041 21 3 H 1S -0.00601 0.00178 -0.00666 -0.01458 0.00842 22 2S -0.00317 0.00482 -0.00494 -0.01082 0.00625 23 3PX 0.00047 0.00006 0.00006 0.00012 -0.00052 24 3PY 0.00004 -0.00004 -0.00024 -0.00052 -0.00048 25 3PZ -0.00008 -0.00129 -0.00016 -0.00035 0.00020 26 4 H 1S -0.00601 0.00178 0.00666 0.01458 0.00842 27 2S -0.00317 0.00482 0.00494 0.01082 0.00625 28 3PX -0.00047 -0.00006 0.00006 0.00012 0.00052 29 3PY 0.00004 -0.00004 0.00024 0.00052 -0.00048 30 3PZ -0.00008 -0.00129 0.00016 0.00035 0.00020 16 17 18 19 20 16 2 H 1S 0.21149 17 2S 0.13352 0.09841 18 3PX 0.00000 0.00000 0.00034 19 3PY -0.00995 -0.00429 0.00000 0.00081 20 3PZ 0.00336 0.00091 0.00000 -0.00016 0.00064 21 3 H 1S -0.02786 -0.04411 0.00641 -0.00396 -0.00246 22 2S -0.04411 -0.03340 0.00476 0.00015 -0.00341 23 3PX -0.00022 0.00251 -0.00005 0.00049 0.00007 24 3PY 0.00753 0.00405 0.00023 -0.00047 0.00014 25 3PZ -0.00246 -0.00341 0.00016 -0.00001 0.00050 26 4 H 1S -0.02786 -0.04411 -0.00641 -0.00396 -0.00246 27 2S -0.04411 -0.03340 -0.00476 0.00015 -0.00341 28 3PX 0.00022 -0.00251 -0.00005 -0.00049 -0.00007 29 3PY 0.00753 0.00405 -0.00023 -0.00047 0.00014 30 3PZ -0.00246 -0.00341 -0.00016 -0.00001 0.00050 21 22 23 24 25 21 3 H 1S 0.21149 22 2S 0.13352 0.09841 23 3PX -0.00862 -0.00372 0.00069 24 3PY 0.00497 0.00215 -0.00020 0.00046 25 3PZ 0.00336 0.00091 -0.00014 0.00008 0.00064 26 4 H 1S -0.02786 -0.04411 -0.00663 -0.00358 -0.00246 27 2S -0.04411 -0.03340 -0.00225 -0.00420 -0.00341 28 3PX 0.00663 0.00225 -0.00068 0.00013 0.00009 29 3PY -0.00358 -0.00420 -0.00013 0.00015 -0.00013 30 3PZ -0.00246 -0.00341 -0.00009 -0.00013 0.00050 26 27 28 29 30 26 4 H 1S 0.21149 27 2S 0.13352 0.09841 28 3PX 0.00862 0.00372 0.00069 29 3PY 0.00497 0.00215 0.00020 0.00046 30 3PZ 0.00336 0.00091 0.00014 0.00008 0.00064 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06298 2 2S -0.02719 0.39960 3 2PX 0.00000 0.00000 0.45859 4 2PY 0.00000 0.00000 0.00000 0.45859 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63549 6 3S -0.03631 0.35399 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11456 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11456 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.26560 10 4XX -0.00066 -0.00393 0.00000 0.00000 0.00000 11 4YY -0.00066 -0.00393 0.00000 0.00000 0.00000 12 4ZZ -0.00030 -0.01375 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00166 0.02610 0.00000 0.08087 0.01323 17 2S 0.00014 -0.00246 0.00000 0.03602 0.00619 18 3PX 0.00000 0.00000 0.00185 0.00000 0.00000 19 3PY -0.00034 0.00409 0.00000 0.00205 0.00164 20 3PZ -0.00009 0.00117 0.00000 0.00125 0.00108 21 3 H 1S -0.00166 0.02610 0.06065 0.02022 0.01323 22 2S 0.00014 -0.00246 0.02701 0.00900 0.00619 23 3PX -0.00026 0.00307 0.00037 0.00163 0.00123 24 3PY -0.00009 0.00102 0.00163 0.00027 0.00041 25 3PZ -0.00009 0.00117 0.00094 0.00031 0.00108 26 4 H 1S -0.00166 0.02610 0.06065 0.02022 0.01323 27 2S 0.00014 -0.00246 0.02701 0.00900 0.00619 28 3PX -0.00026 0.00307 0.00037 0.00163 0.00123 29 3PY -0.00009 0.00102 0.00163 0.00027 0.00041 30 3PZ -0.00009 0.00117 0.00094 0.00031 0.00108 6 7 8 9 10 6 3S 0.58768 7 3PX 0.00000 0.10613 8 3PY 0.00000 0.00000 0.10613 9 3PZ 0.00000 0.00000 0.00000 0.41476 10 4XX -0.00308 0.00000 0.00000 0.00000 0.00054 11 4YY -0.00308 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.02370 0.00000 0.00000 0.00000 0.00003 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03045 0.00000 0.06632 0.01590 -0.00134 17 2S -0.02281 0.00000 0.04781 0.01365 -0.00213 18 3PX 0.00000 0.00146 0.00000 0.00000 0.00000 19 3PY 0.00239 0.00000 0.00009 0.00064 -0.00006 20 3PZ 0.00127 0.00000 0.00036 0.00264 -0.00001 21 3 H 1S 0.03045 0.04974 0.01658 0.01590 0.00025 22 2S -0.02281 0.03586 0.01195 0.01365 0.00076 23 3PX 0.00179 -0.00004 0.00047 0.00048 -0.00001 24 3PY 0.00060 0.00047 0.00065 0.00016 -0.00009 25 3PZ 0.00127 0.00027 0.00009 0.00264 0.00002 26 4 H 1S 0.03045 0.04974 0.01658 0.01590 0.00025 27 2S -0.02281 0.03586 0.01195 0.01365 0.00076 28 3PX 0.00179 -0.00004 0.00047 0.00048 -0.00001 29 3PY 0.00060 0.00047 0.00065 0.00016 -0.00009 30 3PZ 0.00127 0.00027 0.00009 0.00264 0.00002 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00003 0.00319 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00000 0.00178 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00178 16 2 H 1S 0.00182 0.00036 0.00000 0.00000 0.00386 17 2S 0.00188 0.00188 0.00000 0.00000 0.00059 18 3PX 0.00000 0.00000 -0.00011 0.00011 0.00000 19 3PY -0.00004 -0.00002 0.00000 0.00000 0.00011 20 3PZ 0.00005 0.00008 0.00000 0.00000 -0.00006 21 3 H 1S -0.00133 0.00036 0.00156 0.00290 0.00097 22 2S -0.00125 0.00188 0.00024 0.00044 0.00015 23 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 24 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002 25 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 26 4 H 1S -0.00133 0.00036 0.00156 0.00290 0.00097 27 2S -0.00125 0.00188 0.00024 0.00044 0.00015 28 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 29 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002 30 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 16 17 18 19 20 16 2 H 1S 0.21149 17 2S 0.08789 0.09841 18 3PX 0.00000 0.00000 0.00034 19 3PY 0.00000 0.00000 0.00000 0.00081 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 21 3 H 1S -0.00096 -0.00845 0.00013 0.00014 0.00000 22 2S -0.00845 -0.01565 0.00028 -0.00002 0.00000 23 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 24 3PY 0.00027 0.00042 0.00001 0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00096 -0.00845 0.00013 0.00014 0.00000 27 2S -0.00845 -0.01565 0.00028 -0.00002 0.00000 28 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 29 3PY 0.00027 0.00042 0.00001 0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21149 22 2S 0.08789 0.09841 23 3PX 0.00000 0.00000 0.00069 24 3PY 0.00000 0.00000 0.00000 0.00046 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 26 4 H 1S -0.00096 -0.00845 0.00027 0.00000 0.00000 27 2S -0.00845 -0.01565 0.00027 0.00000 0.00000 28 3PX 0.00027 0.00027 0.00004 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21149 27 2S 0.08789 0.09841 28 3PX 0.00000 0.00000 0.00069 29 3PY 0.00000 0.00000 0.00000 0.00046 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 Gross orbital populations: 1 1 1 N 1S 1.99198 2 2S 0.79151 3 2PX 0.75623 4 2PY 0.75623 5 2PZ 0.96753 6 3S 0.90939 7 3PX 0.39475 8 3PY 0.39475 9 3PZ 0.77882 10 4XX -0.00880 11 4YY -0.00880 12 4ZZ -0.02764 13 4XY 0.00390 14 4XZ 0.00868 15 4YZ 0.00868 16 2 H 1S 0.51700 17 2S 0.21940 18 3PX 0.00449 19 3PY 0.01166 20 3PZ 0.00838 21 3 H 1S 0.51700 22 2S 0.21940 23 3PX 0.00987 24 3PY 0.00628 25 3PZ 0.00838 26 4 H 1S 0.51700 27 2S 0.21940 28 3PX 0.00987 29 3PY 0.00628 30 3PZ 0.00838 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.702515 0.338229 0.338229 0.338229 2 H 0.338229 0.487481 -0.032389 -0.032389 3 H 0.338229 -0.032389 0.487481 -0.032389 4 H 0.338229 -0.032389 -0.032389 0.487481 Mulliken charges: 1 1 N -0.717203 2 H 0.239068 3 H 0.239068 4 H 0.239068 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.392167 2 H 0.130723 3 H 0.130722 4 H 0.130722 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2244 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8452 Tot= 1.8452 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1574 YY= -6.1574 ZZ= -8.7221 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8549 YY= 0.8549 ZZ= -1.7098 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7683 ZZZ= -1.6140 XYY= 0.0000 XXY= -0.7683 XXZ= -0.8488 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8488 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7074 YYYY= -9.7074 ZZZZ= -9.7068 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3109 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2358 XXZZ= -3.2715 YYZZ= -3.2715 XXYZ= 0.3109 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.190064705777D+01 E-N=-1.556822536199D+02 KE= 5.604813557867D+01 Symmetry A' KE= 5.342694724237D+01 Symmetry A" KE= 2.621188336306D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.305493 21.960745 2 (A1)--O -0.844818 1.812846 3 (E)--O -0.450473 1.310594 4 (E)--O -0.450473 1.310594 5 (A1)--O -0.253100 1.629289 6 (A1)--V 0.080005 1.023739 7 (E)--V 0.169419 1.054403 8 (E)--V 0.169419 1.054403 9 (E)--V 0.678496 1.653152 10 (E)--V 0.678496 1.653152 11 (A1)--V 0.714395 2.707669 12 (E)--V 0.875869 2.900889 13 (E)--V 0.875869 2.900889 14 (A1)--V 0.885905 2.592854 15 (A1)--V 1.133604 2.048069 16 (E)--V 1.418859 2.413489 17 (E)--V 1.418859 2.413489 18 (A1)--V 1.831304 2.870832 19 (A2)--V 2.093992 2.923024 20 (E)--V 2.242592 3.247623 21 (E)--V 2.242592 3.247623 22 (E)--V 2.347509 3.395068 23 (E)--V 2.347509 3.395068 24 (A1)--V 2.792702 3.727144 25 (E)--V 2.951987 3.925880 26 (E)--V 2.951987 3.925880 27 (A1)--V 3.200157 5.757191 28 (E)--V 3.429591 5.355699 29 (E)--V 3.429591 5.355699 30 (A1)--V 3.905188 8.819558 Total kinetic energy from orbitals= 5.604813557867D+01 Exact polarizability: 9.814 0.000 9.814 0.000 0.000 6.060 Approx polarizability: 11.905 0.000 11.905 0.000 0.000 7.105 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: nh3 optimisation Storage needed: 2904 in NPA, 3721 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99982 -14.16778 2 N 1 S Val( 2S) 1.53237 -0.57696 3 N 1 S Ryd( 3S) 0.00043 1.20871 4 N 1 S Ryd( 4S) 0.00000 3.73003 5 N 1 px Val( 2p) 1.37255 -0.16281 6 N 1 px Ryd( 3p) 0.00158 0.77562 7 N 1 py Val( 2p) 1.37255 -0.16281 8 N 1 py Ryd( 3p) 0.00158 0.77562 9 N 1 pz Val( 2p) 1.83343 -0.21385 10 N 1 pz Ryd( 3p) 0.00522 0.73491 11 N 1 dxy Ryd( 3d) 0.00016 2.41237 12 N 1 dxz Ryd( 3d) 0.00162 2.29433 13 N 1 dyz Ryd( 3d) 0.00162 2.29433 14 N 1 dx2y2 Ryd( 3d) 0.00016 2.41237 15 N 1 dz2 Ryd( 3d) 0.00193 2.08053 16 H 2 S Val( 1S) 0.62254 0.13653 17 H 2 S Ryd( 2S) 0.00093 0.57825 18 H 2 px Ryd( 2p) 0.00034 2.32038 19 H 2 py Ryd( 2p) 0.00053 2.93463 20 H 2 pz Ryd( 2p) 0.00066 2.40586 21 H 3 S Val( 1S) 0.62254 0.13653 22 H 3 S Ryd( 2S) 0.00093 0.57825 23 H 3 px Ryd( 2p) 0.00048 2.78107 24 H 3 py Ryd( 2p) 0.00039 2.47394 25 H 3 pz Ryd( 2p) 0.00066 2.40586 26 H 4 S Val( 1S) 0.62254 0.13653 27 H 4 S Ryd( 2S) 0.00093 0.57825 28 H 4 px Ryd( 2p) 0.00048 2.78107 29 H 4 py Ryd( 2p) 0.00039 2.47394 30 H 4 pz Ryd( 2p) 0.00066 2.40586 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12503 1.99982 6.11090 0.01431 8.12503 H 2 0.37501 0.00000 0.62254 0.00245 0.62499 H 3 0.37501 0.00000 0.62254 0.00245 0.62499 H 4 0.37501 0.00000 0.62254 0.00245 0.62499 ======================================================================= * Total * 0.00000 1.99982 7.97851 0.02167 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9908% of 2) Valence 7.97851 ( 99.7314% of 8) Natural Minimal Basis 9.97833 ( 99.7833% of 10) Natural Rydberg Basis 0.02167 ( 0.2167% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.53)2p( 4.58)3p( 0.01)3d( 0.01) H 2 1S( 0.62) H 3 1S( 0.62) H 4 1S( 0.62) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.99429 0.00571 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99982 ( 99.991% of 2) Valence Lewis 7.99448 ( 99.931% of 8) ================== ============================ Total Lewis 9.99429 ( 99.943% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00571 ( 0.057% of 10) ================== ============================ Total non-Lewis 0.00571 ( 0.057% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99909) BD ( 1) N 1 - H 2 ( 68.83%) 0.8296* N 1 s( 24.89%)p 3.01( 75.02%)d 0.00( 0.09%) 0.0001 0.4989 0.0059 0.0000 0.0000 0.0000 0.8155 0.0277 -0.2905 0.0051 0.0000 0.0000 -0.0281 -0.0087 0.0013 ( 31.17%) 0.5583* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0000 -0.0289 0.0072 2. (1.99909) BD ( 1) N 1 - H 3 ( 68.83%) 0.8296* N 1 s( 24.89%)p 3.01( 75.02%)d 0.00( 0.09%) 0.0001 0.4989 0.0059 0.0000 0.7062 0.0240 -0.4077 -0.0138 -0.2905 0.0051 -0.0076 -0.0243 0.0140 0.0044 0.0013 ( 31.17%) 0.5583* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0250 0.0145 0.0072 3. (1.99909) BD ( 1) N 1 - H 4 ( 68.83%) 0.8296* N 1 s( 24.89%)p 3.01( 75.02%)d 0.00( 0.09%) 0.0001 0.4989 0.0059 0.0000 -0.7062 -0.0240 -0.4077 -0.0138 -0.2905 0.0051 0.0076 0.0243 0.0140 0.0044 0.0013 ( 31.17%) 0.5583* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0250 0.0145 0.0072 4. (1.99982) CR ( 1) N 1 s(100.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99722) LP ( 1) N 1 s( 25.30%)p 2.95( 74.61%)d 0.00( 0.10%) 0.0001 0.5028 -0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.8623 -0.0506 0.0000 0.0000 0.0000 0.0000 -0.0310 6. (0.00000) RY*( 1) N 1 s( 99.98%)p 0.00( 0.02%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) N 1 s(100.00%) 8. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 9. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 10. (0.00000) RY*( 5) N 1 s( 0.03%)p99.99( 99.97%)d 0.01( 0.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 15. (0.00000) RY*(10) N 1 s( 0.02%)p 4.20( 0.08%)d99.99( 99.90%) 16. (0.00111) RY*( 1) H 2 s( 72.69%)p 0.38( 27.31%) 0.0038 0.8525 0.0000 0.0017 -0.5226 17. (0.00045) RY*( 2) H 2 s( 26.68%)p 2.75( 73.32%) -0.0017 0.5165 0.0000 0.1503 0.8430 18. (0.00034) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 19. (0.00000) RY*( 4) H 2 s( 0.73%)p99.99( 99.27%) 20. (0.00111) RY*( 1) H 3 s( 72.69%)p 0.38( 27.31%) 0.0038 0.8525 0.0015 -0.0009 -0.5226 21. (0.00045) RY*( 2) H 3 s( 26.68%)p 2.75( 73.32%) -0.0017 0.5165 0.1302 -0.0751 0.8430 22. (0.00034) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 23. (0.00000) RY*( 4) H 3 s( 0.73%)p99.99( 99.27%) 24. (0.00111) RY*( 1) H 4 s( 72.69%)p 0.38( 27.31%) 0.0038 0.8525 -0.0015 -0.0009 -0.5226 25. (0.00045) RY*( 2) H 4 s( 26.68%)p 2.75( 73.32%) -0.0017 0.5165 -0.1302 -0.0751 0.8430 26. (0.00034) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 27. (0.00000) RY*( 4) H 4 s( 0.73%)p99.99( 99.27%) 28. (0.00000) BD*( 1) N 1 - H 2 ( 31.17%) 0.5583* N 1 s( 24.89%)p 3.01( 75.02%)d 0.00( 0.09%) ( 68.83%) -0.8296* H 2 s( 99.91%)p 0.00( 0.09%) 29. (0.00000) BD*( 1) N 1 - H 3 ( 31.17%) 0.5583* N 1 s( 24.89%)p 3.01( 75.02%)d 0.00( 0.09%) ( 68.83%) -0.8296* H 3 s( 99.91%)p 0.00( 0.09%) 30. (0.00000) BD*( 1) N 1 - H 4 ( 31.17%) 0.5583* N 1 s( 24.89%)p 3.01( 75.02%)d 0.00( 0.09%) ( 68.83%) -0.8296* H 4 s( 99.91%)p 0.00( 0.09%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 113.0 90.0 108.7 90.0 4.3 -- -- -- 2. BD ( 1) N 1 - H 3 113.0 330.0 108.7 330.0 4.3 -- -- -- 3. BD ( 1) N 1 - H 4 113.0 210.0 108.7 210.0 4.3 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 5. LP ( 1) N 1 / 16. RY*( 1) H 2 1.01 1.43 0.034 5. LP ( 1) N 1 / 17. RY*( 2) H 2 0.68 2.16 0.034 5. LP ( 1) N 1 / 20. RY*( 1) H 3 1.01 1.43 0.034 5. LP ( 1) N 1 / 21. RY*( 2) H 3 0.68 2.16 0.034 5. LP ( 1) N 1 / 24. RY*( 1) H 4 1.01 1.43 0.034 5. LP ( 1) N 1 / 25. RY*( 2) H 4 0.68 2.16 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99909 -0.60447 2. BD ( 1) N 1 - H 3 1.99909 -0.60447 3. BD ( 1) N 1 - H 4 1.99909 -0.60447 4. CR ( 1) N 1 1.99982 -14.16737 5. LP ( 1) N 1 1.99722 -0.31722 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20835 7. RY*( 2) N 1 0.00000 3.73003 8. RY*( 3) N 1 0.00000 0.77334 9. RY*( 4) N 1 0.00000 0.77334 10. RY*( 5) N 1 0.00000 0.73745 11. RY*( 6) N 1 0.00000 2.41034 12. RY*( 7) N 1 0.00000 2.29066 13. RY*( 8) N 1 0.00000 2.29043 14. RY*( 9) N 1 0.00000 2.41056 15. RY*( 10) N 1 0.00000 2.08195 16. RY*( 1) H 2 0.00111 1.11469 17. RY*( 2) H 2 0.00045 1.84711 18. RY*( 3) H 2 0.00034 2.32038 19. RY*( 4) H 2 0.00000 2.94831 20. RY*( 1) H 3 0.00111 1.11469 21. RY*( 2) H 3 0.00045 1.84711 22. RY*( 3) H 3 0.00034 2.32038 23. RY*( 4) H 3 0.00000 2.94831 24. RY*( 1) H 4 0.00111 1.11469 25. RY*( 2) H 4 0.00045 1.84711 26. RY*( 3) H 4 0.00034 2.32038 27. RY*( 4) H 4 0.00000 2.94831 28. BD*( 1) N 1 - H 2 0.00000 0.48721 29. BD*( 1) N 1 - H 3 0.00000 0.48721 30. BD*( 1) N 1 - H 4 0.00000 0.48721 ------------------------------- Total Lewis 9.99429 ( 99.9429%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00571 ( 0.0571%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -77.4788 -77.4788 -75.8947 -0.0011 0.0010 0.0011 Low frequencies --- 1085.8244 1693.1292 1693.1292 Diagonal vibrational polarizability: 0.1283828 0.1283833 3.3379662 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 -- 1085.8244 1693.1292 1693.1292 Red. masses -- 1.1800 1.0645 1.0645 Frc consts -- 0.8197 1.7979 1.7979 IR Inten -- 146.1396 13.6209 13.6210 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.12 -0.07 0.00 0.00 0.00 0.07 0.00 2 1 0.00 -0.21 -0.53 0.76 0.00 0.00 0.00 0.15 0.26 3 1 -0.18 0.11 -0.53 0.08 0.39 -0.22 -0.39 -0.53 -0.13 4 1 0.18 0.11 -0.53 0.08 -0.39 0.22 0.39 -0.53 -0.13 4 5 6 A1 E E Frequencies -- 3467.3765 3596.2319 3596.2319 Red. masses -- 1.0272 1.0884 1.0884 Frc consts -- 7.2764 8.2933 8.2933 IR Inten -- 1.0301 0.2477 0.2477 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.04 0.08 0.00 0.00 0.00 0.08 0.00 2 1 0.00 0.55 -0.18 0.02 0.00 0.00 0.00 -0.75 0.31 3 1 0.47 -0.27 -0.18 -0.56 0.34 0.27 0.34 -0.17 -0.15 4 1 -0.47 -0.27 -0.18 -0.56 -0.34 -0.27 -0.34 -0.17 -0.15 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 17.02655 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6.13654 6.13654 9.47664 X -0.12218 0.99251 0.00000 Y 0.99251 0.12218 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.11444 14.11444 9.13972 Rotational constants (GHZ): 294.09765 294.09765 190.44106 Zero-point vibrational energy 90509.0 (Joules/Mol) 21.63217 (Kcal/Mol) Vibrational temperatures: 1562.26 2436.03 2436.03 4988.78 5174.17 (Kelvin) 5174.17 Zero-point correction= 0.034473 (Hartree/Particle) Thermal correction to Energy= 0.037336 Thermal correction to Enthalpy= 0.038281 Thermal correction to Gibbs Free Energy= 0.016436 Sum of electronic and zero-point Energies= -56.523295 Sum of electronic and thermal Energies= -56.520432 Sum of electronic and thermal Enthalpies= -56.519488 Sum of electronic and thermal Free Energies= -56.541333 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.429 6.329 45.977 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.459 Vibrational 21.651 0.367 0.076 Q Log10(Q) Ln(Q) Total Bot 0.275552D-07 -7.559797 -17.407075 Total V=0 0.198004D+09 8.296675 19.103800 Vib (Bot) 0.139985D-15 -15.853918 -36.504994 Vib (V=0) 0.100590D+01 0.002554 0.005881 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.712813D+02 1.852976 4.266634 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000485121 2 1 0.000000000 0.000386733 -0.000161707 3 1 0.000334921 -0.000193366 -0.000161707 4 1 -0.000334921 -0.000193366 -0.000161707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000485121 RMS 0.000252071 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000419175 RMS 0.000274419 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 0.45110 R2 -0.00256 0.45110 R3 -0.00256 -0.00256 0.45110 A1 0.00870 0.00870 -0.00725 0.05342 A2 0.02139 -0.00145 0.02397 -0.04156 0.14012 A3 -0.00145 0.02139 0.02397 -0.04156 -0.02114 D1 0.01808 0.01808 0.01193 0.02507 0.00320 A3 D1 A3 0.14012 D1 0.00320 0.03076 ITU= 0 Eigenvalues --- 0.04531 0.15059 0.15949 0.45126 0.45544 Eigenvalues --- 0.45562 Angle between quadratic step and forces= 37.22 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00055108 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000018 ClnCor: largest displacement from symmetrization is 1.17D-07 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92267 0.00042 0.00000 0.00101 0.00101 1.92368 R2 1.92267 0.00042 0.00000 0.00101 0.00101 1.92368 R3 1.92267 0.00042 0.00000 0.00101 0.00101 1.92368 A1 1.84609 0.00000 0.00000 -0.00050 -0.00050 1.84559 A2 1.84609 0.00000 0.00000 -0.00050 -0.00050 1.84559 A3 1.84609 0.00000 0.00000 -0.00050 -0.00050 1.84559 D1 1.95337 0.00000 0.00000 -0.00099 -0.00099 1.95239 Item Value Threshold Converged? Maximum Force 0.000419 0.000450 YES RMS Force 0.000274 0.000300 YES Maximum Displacement 0.000894 0.001800 YES RMS Displacement 0.000551 0.001200 YES Predicted change in Energy=-6.339806D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0174 -DE/DX = 0.0004 ! ! R2 R(1,3) 1.0174 -DE/DX = 0.0004 ! ! R3 R(1,4) 1.0174 -DE/DX = 0.0004 ! ! A1 A(2,1,3) 105.7733 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7733 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7733 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 111.9199 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-110|Freq|RB3LYP|6-31G(d,p)|H3N1|MG5715|14-M ar-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||nh3 optimisation||0,1|N,0.,0.000000001,0.0806461417|H,-0. 0000000037,0.9368608797,-0.3161678271|H,0.8113453227,-0.4684304351,-0. 3161678271|H,-0.8113453189,-0.4684304416,-0.3161678271||Version=EM64W- G09RevD.01|State=1-A1|HF=-56.5577681|RMSD=7.671e-019|RMSF=2.521e-004|Z eroPoint=0.0344731|Thermal=0.0373363|Dipole=0.,0.,-0.725962|DipoleDeri v=-0.3096723,0.,0.,0.,-0.3096736,0.0000009,0.,0.0000014,-0.5571549,0.1 614523,0.,0.,0.,0.044997,0.0936795,0.,0.185925,0.1857183,0.0741104,0.0 50427,0.0811292,0.0504268,0.1323384,-0.04684,0.1610161,-0.0929628,0.18 57183,0.0741104,-0.050427,-0.0811292,-0.0504268,0.1323384,-0.04684,-0. 1610161,-0.0929628,0.1857183|Polar=9.813695,0.,9.8136902,0.,0.0000052, 6.0597663|PG=C03V [C3(N1),3SGV(H1)]|NImag=0||0.63358190,0.,0.63358201, 0.,-0.00000006,0.22783040,-0.06027676,0.,0.,0.05969139,0.,-0.36211135, 0.11944727,0.,0.39804360,0.,0.17908540,-0.07594349,0.,-0.14212457,0.07 573623,-0.28665264,0.13069814,0.10344437,0.00029269,-0.00279548,0.0024 2306,0.31345555,0.13069819,-0.13573537,-0.05972362,0.03442069,-0.01796 613,-0.01848042,-0.14651080,0.14427944,0.15509248,-0.08954268,-0.07594 347,-0.01479298,0.01133864,0.00010363,-0.12308349,0.07106229,0.0757362 3,-0.28665263,-0.13069814,-0.10344437,0.00029269,0.00279548,-0.0024230 6,-0.02709554,-0.01860809,-0.01721604,0.31345554,-0.13069819,-0.135735 37,-0.05972362,-0.03442069,-0.01796613,-0.01848042,0.01860809,0.009422 10,0.00714178,0.14651080,0.14427944,-0.15509248,-0.08954268,-0.0759434 7,0.01479298,0.01133864,0.00010363,0.01721604,0.00714178,0.00010363,0. 12308349,0.07106229,0.07573623||0.,0.,-0.00048512,0.,-0.00038673,0.000 16171,-0.00033492,0.00019337,0.00016171,0.00033492,0.00019337,0.000161 71|||@ EVERYBODY NEEDS BEAUTY AS WELL AS BREAD, PLACES TO PLAY IN AND PRAY IN, WHERE NATURE MAY HEAL AND CHEER AND GIVE STRENGTH TO BODY AND SOUL ALIKE. -- JOHN MUIR Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 14 14:56:53 2016.