Entering Link 1 = C:\G09W\l1.exe PID= 4712. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 28-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\jq411\Desktop\COMPLAB\nh3_opt_mo_v2.chk ---------------------------------------------- # b3lyp/6-31g pop=(nbo,full) geom=connectivity ---------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ---------- nh3 opt v2 ---------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N 0. 0. 0.05985 H 0. 0.98593 -0.13965 H -0.85384 -0.49297 -0.13965 H 0.85384 -0.49297 -0.13965 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.059848 2 1 0 0.000000 0.985935 -0.139646 3 1 0 -0.853845 -0.492967 -0.139646 4 1 0 0.853845 -0.492967 -0.139646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.005915 0.000000 3 H 1.005915 1.707689 0.000000 4 H 1.005915 1.707689 1.707689 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 0.059848 2 1 0 0.000000 0.985935 -0.139646 3 1 0 -0.853845 -0.492967 -0.139646 4 1 0 0.853845 -0.492967 -0.139646 --------------------------------------------------------------------- Rotational constants (GHZ): 322.2110825 322.2110825 171.9548160 Standard basis: 6-31G (6D, 7F) There are 11 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 15 basis functions, 34 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9770109049 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 11 4 NBsUse= 15 1.00D-06 NBFU= 11 4 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. 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. Keep R1 ints in memory in canonical form, NReq=917331. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5318860676 A.U. after 10 cycles Convg = 0.9720D-09 -V/T = 2.0057 ********************************************************************** 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) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.28484 -0.83204 -0.46686 -0.46686 -0.21972 Alpha virt. eigenvalues -- 0.08514 0.17596 0.17596 0.72280 0.74496 Alpha virt. eigenvalues -- 0.74496 0.86585 0.95549 0.95549 1.20512 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.28484 -0.83204 -0.46686 -0.46686 -0.21972 1 1 N 1S 0.99514 -0.20291 0.00000 0.00000 -0.04065 2 2S 0.03078 0.42614 0.00000 0.00000 0.09657 3 2PX 0.00000 0.00000 0.00000 0.48070 0.00000 4 2PY 0.00000 0.00000 0.48070 0.00000 0.00000 5 2PZ -0.00138 -0.07660 0.00000 0.00000 0.58688 6 3S -0.01783 0.42535 0.00000 0.00000 0.13632 7 3PX 0.00000 0.00000 0.00000 0.23037 0.00000 8 3PY 0.00000 0.00000 0.23037 0.00000 0.00000 9 3PZ 0.00156 -0.03742 0.00000 0.00000 0.53144 10 2 H 1S -0.00049 0.14414 0.29621 0.00000 -0.02477 11 2S 0.00374 0.01490 0.18093 0.00000 -0.01668 12 3 H 1S -0.00049 0.14414 -0.14810 -0.25653 -0.02477 13 2S 0.00374 0.01490 -0.09046 -0.15669 -0.01668 14 4 H 1S -0.00049 0.14414 -0.14810 0.25653 -0.02477 15 2S 0.00374 0.01490 -0.09046 0.15669 -0.01668 6 7 8 9 10 (A1)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 0.08514 0.17596 0.17596 0.72280 0.74496 1 1 N 1S -0.12872 0.00000 0.00000 0.02111 0.00000 2 2S 0.20021 0.00000 0.00000 -0.02880 0.00000 3 2PX 0.00000 0.40507 0.00000 0.00000 -0.50321 4 2PY 0.00000 0.00000 -0.40507 0.00000 0.00000 5 2PZ -0.10796 0.00000 0.00000 -0.99555 0.00000 6 3S 1.75317 0.00000 0.00000 -0.26791 0.00000 7 3PX 0.00000 1.08472 0.00000 0.00000 1.63197 8 3PY 0.00000 0.00000 -1.08472 0.00000 0.00000 9 3PZ -0.22736 0.00000 0.00000 1.08128 0.00000 10 2 H 1S -0.07452 0.00000 0.08684 0.06408 0.00000 11 2S -0.90094 0.00000 1.69853 0.10365 0.00000 12 3 H 1S -0.07452 0.07521 -0.04342 0.06408 0.69309 13 2S -0.90094 1.47097 -0.84926 0.10365 0.27282 14 4 H 1S -0.07452 -0.07521 -0.04342 0.06408 -0.69309 15 2S -0.90094 -1.47097 -0.84926 0.10365 -0.27282 11 12 13 14 15 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 0.74496 0.86585 0.95549 0.95549 1.20512 1 1 N 1S 0.00000 0.08489 0.00000 0.00000 0.02840 2 2S 0.00000 -0.23420 0.00000 0.00000 -1.89782 3 2PX 0.00000 0.00000 0.00000 -0.94515 0.00000 4 2PY -0.50321 0.00000 0.94515 0.00000 0.00000 5 2PZ 0.00000 0.15164 0.00000 0.00000 0.04475 6 3S 0.00000 -0.10344 0.00000 0.00000 3.54810 7 3PX 0.00000 0.00000 0.00000 1.11619 0.00000 8 3PY 1.63197 0.00000 -1.11619 0.00000 0.00000 9 3PZ 0.00000 0.07135 0.00000 0.00000 -0.31737 10 2 H 1S -0.80032 0.80185 -0.78385 0.00000 -0.15939 11 2S -0.31503 -0.40003 1.42724 0.00000 -0.78234 12 3 H 1S 0.40016 0.80185 0.39193 -0.67884 -0.15939 13 2S 0.15751 -0.40003 -0.71362 1.23602 -0.78234 14 4 H 1S 0.40016 0.80185 0.39193 0.67884 -0.15939 15 2S 0.15751 -0.40003 -0.71362 -1.23602 -0.78234 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06626 2 2S -0.11953 0.38374 3 2PX 0.00000 0.00000 0.46214 4 2PY 0.00000 0.00000 0.00000 0.46214 5 2PZ -0.01937 0.04798 0.00000 0.00000 0.70059 6 3S -0.21918 0.38775 0.00000 0.00000 0.09489 7 3PX 0.00000 0.00000 0.22147 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22147 0.00000 9 3PZ -0.02492 0.07084 0.00000 0.00000 0.62951 10 2 H 1S -0.05746 0.11803 0.00000 0.28477 -0.05115 11 2S 0.00276 0.00971 0.00000 0.17394 -0.02188 12 3 H 1S -0.05746 0.11803 -0.24662 -0.14239 -0.05115 13 2S 0.00276 0.00971 -0.15064 -0.08697 -0.02188 14 4 H 1S -0.05746 0.11803 0.24662 -0.14239 -0.05115 15 2S 0.00276 0.00971 0.15064 -0.08697 -0.02188 6 7 8 9 10 6 3S 0.39966 7 3PX 0.00000 0.10614 8 3PY 0.00000 0.00000 0.10614 9 3PZ 0.11301 0.00000 0.00000 0.56766 10 2 H 1S 0.11589 0.00000 0.13647 -0.03712 0.21826 11 2S 0.00800 0.00000 0.08336 -0.01884 0.11230 12 3 H 1S 0.11589 -0.11819 -0.06824 -0.03712 -0.04496 13 2S 0.00800 -0.07219 -0.04168 -0.01884 -0.04847 14 4 H 1S 0.11589 0.11819 -0.06824 -0.03712 -0.04496 15 2S 0.00800 0.07219 -0.04168 -0.01884 -0.04847 11 12 13 14 15 11 2S 0.06650 12 3 H 1S -0.04847 0.21826 13 2S -0.03171 0.11230 0.06650 14 4 H 1S -0.04847 -0.04496 -0.04847 0.21826 15 2S -0.03171 -0.04847 -0.03171 0.11230 0.06650 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06626 2 2S -0.02656 0.38374 3 2PX 0.00000 0.00000 0.46214 4 2PY 0.00000 0.00000 0.00000 0.46214 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.70059 6 3S -0.03767 0.30071 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11501 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11501 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.32690 10 2 H 1S -0.00206 0.03145 0.00000 0.09265 0.00337 11 2S 0.00022 0.00415 0.00000 0.03322 0.00085 12 3 H 1S -0.00206 0.03145 0.06949 0.02316 0.00337 13 2S 0.00022 0.00415 0.02491 0.00830 0.00085 14 4 H 1S -0.00206 0.03145 0.06949 0.02316 0.00337 15 2S 0.00022 0.00415 0.02491 0.00830 0.00085 6 7 8 9 10 6 3S 0.39966 7 3PX 0.00000 0.10614 8 3PY 0.00000 0.00000 0.10614 9 3PZ 0.00000 0.00000 0.00000 0.56766 10 2 H 1S 0.04767 0.00000 0.07420 0.00408 0.21826 11 2S 0.00566 0.00000 0.04376 0.00200 0.07393 12 3 H 1S 0.04767 0.05565 0.01855 0.00408 -0.00111 13 2S 0.00566 0.03282 0.01094 0.00200 -0.00814 14 4 H 1S 0.04767 0.05565 0.01855 0.00408 -0.00111 15 2S 0.00566 0.03282 0.01094 0.00200 -0.00814 11 12 13 14 15 11 2S 0.06650 12 3 H 1S -0.00814 0.21826 13 2S -0.01369 0.07393 0.06650 14 4 H 1S -0.00814 -0.00111 -0.00814 0.21826 15 2S -0.01369 -0.00814 -0.01369 0.07393 0.06650 Gross orbital populations: 1 1 1 N 1S 1.99653 2 2S 0.76468 3 2PX 0.76595 4 2PY 0.76595 5 2PZ 1.04012 6 3S 0.82269 7 3PX 0.39809 8 3PY 0.39809 9 3PZ 0.91282 10 2 H 1S 0.52505 11 2S 0.18664 12 3 H 1S 0.52505 13 2S 0.18664 14 4 H 1S 0.52505 15 2S 0.18664 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.841243 0.341226 0.341226 0.341226 2 H 0.341226 0.432618 -0.031076 -0.031076 3 H 0.341226 -0.031076 0.432618 -0.031076 4 H 0.341226 -0.031076 -0.031076 0.432618 Mulliken atomic charges: 1 1 N -0.864922 2 H 0.288307 3 H 0.288307 4 H 0.288307 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 25.9841 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3372 Tot= 1.3372 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6682 YY= -5.6682 ZZ= -9.2045 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1788 YY= 1.1788 ZZ= -2.3575 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.0037 ZZZ= -1.1286 XYY= 0.0000 XXY= -1.0037 XXZ= -0.5802 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5802 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.0334 YYYY= -9.0334 ZZZZ= -9.0506 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.1875 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.0111 XXZZ= -3.2627 YYZZ= -3.2627 XXYZ= 0.1875 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.197701090489D+01 E-N=-1.560082661703D+02 KE= 5.621227560759D+01 Symmetry A' KE= 5.358434265226D+01 Symmetry A" KE= 2.627932955335D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.284840 22.052644 2 (A1)--O -0.832035 1.832946 3 (E)--O -0.466861 1.313966 4 (E)--O -0.466861 1.313966 5 (A1)--O -0.219716 1.592615 6 (A1)--V 0.085143 1.022160 7 (E)--V 0.175956 1.013267 8 (E)--V 0.175956 1.013267 9 (A1)--V 0.722796 2.786006 10 (E)--V 0.744963 1.760202 11 (E)--V 0.744963 1.760202 12 (A1)--V 0.865848 2.556304 13 (E)--V 0.955490 3.368479 14 (E)--V 0.955490 3.368479 15 (A1)--V 1.205125 2.933986 Total kinetic energy from orbitals= 5.621227560759D+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 opt v2 Storage needed: 789 in NPA, 970 in NBO ( 33554320 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99968 -14.15814 2 N 1 S Val( 2S) 1.43391 -0.53586 3 N 1 S Ryd( 3S) 0.00008 1.18012 4 N 1 px Val( 2p) 1.38356 -0.15969 5 N 1 px Ryd( 3p) 0.00177 0.78960 6 N 1 py Val( 2p) 1.38356 -0.15969 7 N 1 py Ryd( 3p) 0.00177 0.78960 8 N 1 pz Val( 2p) 1.95531 -0.21346 9 N 1 pz Ryd( 3p) 0.00531 0.72078 10 H 2 S Val( 1S) 0.61103 0.16489 11 H 2 S Ryd( 2S) 0.00066 0.53783 12 H 3 S Val( 1S) 0.61103 0.16489 13 H 3 S Ryd( 2S) 0.00066 0.53783 14 H 4 S Val( 1S) 0.61103 0.16489 15 H 4 S Ryd( 2S) 0.00066 0.53783 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.16493 1.99968 6.15633 0.00892 8.16493 H 2 0.38831 0.00000 0.61103 0.00066 0.61169 H 3 0.38831 0.00000 0.61103 0.00066 0.61169 H 4 0.38831 0.00000 0.61103 0.00066 0.61169 ======================================================================= * Total * 0.00000 1.99968 7.98943 0.01090 10.00000 Natural Population -------------------------------------------------------- Core 1.99968 ( 99.9838% of 2) Valence 7.98943 ( 99.8678% of 8) Natural Minimal Basis 9.98910 ( 99.8910% of 10) Natural Rydberg Basis 0.01090 ( 0.1090% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.43)2p( 4.72)3p( 0.01) H 2 1S( 0.61) H 3 1S( 0.61) H 4 1S( 0.61) 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 9.99799 0.00201 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99968 ( 99.984% of 2) Valence Lewis 7.99831 ( 99.979% of 8) ================== ============================ Total Lewis 9.99799 ( 99.980% of 10) ----------------------------------------------------- Valence non-Lewis 0.00004 ( 0.000% of 10) Rydberg non-Lewis 0.00197 ( 0.020% of 10) ================== ============================ Total non-Lewis 0.00201 ( 0.020% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99946) BD ( 1) N 1 - H 2 ( 69.44%) 0.8333* N 1 s( 31.15%)p 2.21( 68.85%) 0.0001 0.5581 0.0014 0.0000 0.0000 0.8160 0.0292 -0.1478 -0.0008 ( 30.56%) 0.5528* H 2 s(100.00%) 1.0000 -0.0002 2. (1.99946) BD ( 1) N 1 - H 3 ( 69.44%) 0.8333* N 1 s( 31.15%)p 2.21( 68.85%) 0.0001 0.5581 0.0014 -0.7067 -0.0253 -0.4080 -0.0146 -0.1478 -0.0008 ( 30.56%) 0.5528* H 3 s(100.00%) 1.0000 -0.0002 3. (1.99946) BD ( 1) N 1 - H 4 ( 69.44%) 0.8333* N 1 s( 31.15%)p 2.21( 68.85%) 0.0001 0.5581 0.0014 0.7067 0.0253 -0.4080 -0.0146 -0.1478 -0.0008 ( 30.56%) 0.5528* H 4 s(100.00%) 1.0000 -0.0002 4. (1.99968) 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 5. (1.99994) LP ( 1) N 1 s( 6.54%)p14.29( 93.46%) 0.0000 0.2557 -0.0062 0.0000 0.0000 0.0000 0.0000 0.9654 -0.0515 6. (0.00000) RY*( 1) N 1 s(100.00%)p 0.00( 0.00%) 7. (0.00000) RY*( 2) N 1 s( 0.00%)p 1.00(100.00%) 8. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) N 1 s( 0.02%)p99.99( 99.98%) 10. (0.00066) RY*( 1) H 2 s(100.00%) 0.0002 1.0000 11. (0.00066) RY*( 1) H 3 s(100.00%) 0.0002 1.0000 12. (0.00066) RY*( 1) H 4 s(100.00%) 0.0002 1.0000 13. (0.00001) BD*( 1) N 1 - H 2 ( 30.56%) 0.5528* N 1 s( 31.15%)p 2.21( 68.85%) ( 69.44%) -0.8333* H 2 s(100.00%) 14. (0.00001) BD*( 1) N 1 - H 3 ( 30.56%) 0.5528* N 1 s( 31.15%)p 2.21( 68.85%) ( 69.44%) -0.8333* H 3 s(100.00%) 15. (0.00001) BD*( 1) N 1 - H 4 ( 30.56%) 0.5528* N 1 s( 31.15%)p 2.21( 68.85%) ( 69.44%) -0.8333* H 4 s(100.00%) 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 2 101.4 90.0 100.0 90.0 1.5 -- -- -- 2. BD ( 1) N 1 - H 3 101.4 210.0 100.0 210.0 1.5 -- -- -- 3. BD ( 1) N 1 - H 4 101.4 330.0 100.0 330.0 1.5 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 4. CR ( 1) N 1 / 10. RY*( 1) H 2 0.70 14.70 0.090 4. CR ( 1) N 1 / 11. RY*( 1) H 3 0.70 14.70 0.090 4. CR ( 1) N 1 / 12. RY*( 1) H 4 0.70 14.70 0.090 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99946 -0.62591 2. BD ( 1) N 1 - H 3 1.99946 -0.62591 3. BD ( 1) N 1 - H 4 1.99946 -0.62591 4. CR ( 1) N 1 1.99968 -14.15775 10(v),11(v),12(v) 5. LP ( 1) N 1 1.99994 -0.23219 6. RY*( 1) N 1 0.00000 1.17985 7. RY*( 2) N 1 0.00000 0.78704 8. RY*( 3) N 1 0.00000 0.78704 9. RY*( 4) N 1 0.00000 0.72330 10. RY*( 1) H 2 0.00066 0.53770 11. RY*( 1) H 3 0.00066 0.53770 12. RY*( 1) H 4 0.00066 0.53770 13. BD*( 1) N 1 - H 2 0.00001 0.51293 14. BD*( 1) N 1 - H 3 0.00001 0.51293 15. BD*( 1) N 1 - H 4 0.00001 0.51293 ------------------------------- Total Lewis 9.99799 ( 99.9799%) Valence non-Lewis 0.00004 ( 0.0004%) Rydberg non-Lewis 0.00197 ( 0.0197%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 1|1|UNPC-CHWS-146|SP|RB3LYP|6-31G|H3N1|JQ411|28-Nov-2012|0||# b3lyp/6- 31g pop=(nbo,full) geom=connectivity||nh3 opt v2||0,1|N,0,0.,0.,0.0598 4822|H,0,0.,0.98593487,-0.13964584|H,0,-0.85384464,-0.49296744,-0.1396 4584|H,0,0.85384464,-0.49296744,-0.13964584||Version=EM64W-G09RevC.01| State=1-A1|HF=-56.5318861|RMSD=9.720e-010|Dipole=0.,0.,-0.5261092|Quad rupole=0.876375,0.876375,-1.75275,0.,0.,0.|PG=C03V [C3(N1),3SGV(H1)]|| @ K N O W I N G IS A BARRIER WHICH PREVENTS LEARNING -- TEACHING OF THE BENE GESSERIT Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 28 17:06:25 2012.