Entering Link 1 = C:\G09W\l1.exe PID= 2788. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 30-Oct-2011 ****************************************** %chk=D:\3rdyearlab\Mini-project\NNO_FREQ.chk -------------------------------------------------- # b3lyp/6-311g(d) pop=(nbo,full) geom=connectivity -------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=1,11=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; ------------- NNO frequency ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. -1.19838 N 0. 0. -0.07212 O 0. 0. 1.11169 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -1.198379 2 7 0 0.000000 0.000000 -0.072124 3 8 0 0.000000 0.000000 1.111690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 N 1.126255 0.000000 3 O 2.310069 1.183814 0.000000 Stoichiometry N2O Framework group C*V[C*(NNO)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -1.198379 2 7 0 0.000000 0.000000 -0.072124 3 8 0 0.000000 0.000000 1.111690 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 12.6502197 12.6502197 Standard basis: 6-311G(d) (5D, 7F) There are 27 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 12 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 54 basis functions, 96 primitive gaussians, 57 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 60.8836634095 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 54 RedAO= T NBF= 27 3 12 12 NBsUse= 54 1.00D-06 NBFU= 27 3 12 12 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.01D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. 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=2291946. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -184.713284354 A.U. after 13 cycles Convg = 0.1448D-08 -V/T = 2.0025 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.22240 -14.54316 -14.41192 -1.25370 -1.09662 Alpha occ. eigenvalues -- -0.60653 -0.57070 -0.57070 -0.48007 -0.34727 Alpha occ. eigenvalues -- -0.34727 Alpha virt. eigenvalues -- -0.01983 -0.01983 0.12685 0.37596 0.49232 Alpha virt. eigenvalues -- 0.49232 0.54821 0.61960 0.65078 0.65078 Alpha virt. eigenvalues -- 0.66258 0.83512 0.83512 0.97051 1.14057 Alpha virt. eigenvalues -- 1.59462 1.59654 1.59654 1.62164 1.62164 Alpha virt. eigenvalues -- 2.08248 2.08249 2.48862 2.48862 2.56118 Alpha virt. eigenvalues -- 2.78557 2.78557 3.16185 3.31560 3.31560 Alpha virt. eigenvalues -- 3.62088 3.62088 3.81244 3.86423 3.86423 Alpha virt. eigenvalues -- 4.23988 4.37318 4.82577 4.82577 5.55284 Alpha virt. eigenvalues -- 35.00342 36.20017 49.92982 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.22240 -14.54316 -14.41192 -1.25370 -1.09662 1 1 N 1S 0.00001 0.00249 0.55728 -0.03605 -0.08236 2 2S -0.00007 0.00272 0.46598 -0.05539 -0.12913 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00016 0.00057 0.00186 0.04866 0.10196 6 3S 0.00030 -0.00294 0.01454 0.15278 0.36033 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00122 -0.00448 0.00328 0.05654 0.13892 10 4S 0.01479 0.00588 -0.00538 -0.05513 0.19204 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00531 0.00272 -0.00164 -0.02960 0.04577 14 5D 0 0.00034 -0.00250 0.00204 0.00801 0.02639 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 N 1S 0.00000 0.55729 -0.00269 -0.09461 -0.04215 20 2S 0.00013 0.46554 -0.00174 -0.14875 -0.06610 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PZ 0.00040 0.00062 -0.00076 0.03958 -0.18133 24 3S 0.00036 0.01585 -0.00232 0.42576 0.18625 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PZ -0.00080 -0.00284 0.00425 0.06481 -0.23424 28 4S -0.00266 -0.00379 0.00316 0.18796 0.07428 29 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PZ 0.01731 0.00743 -0.00070 -0.10500 -0.00289 32 5D 0 -0.00131 0.00405 -0.00213 0.03634 0.00485 33 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 3 O 1S 0.55130 -0.00004 0.00000 -0.08060 0.06069 38 2S 0.46972 0.00009 -0.00004 -0.12818 0.09745 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 2PZ -0.00166 -0.00059 -0.00002 -0.07844 0.04283 42 3S 0.01406 0.00003 0.00043 0.36902 -0.28643 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 3PZ -0.00073 0.00220 -0.00004 -0.11287 0.06994 46 4S -0.01766 -0.00626 -0.00138 0.28084 -0.22074 47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 4PZ 0.00584 0.00221 0.00103 -0.06672 0.03831 50 5D 0 0.00036 -0.00141 -0.00006 0.01681 -0.01323 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.60653 -0.57070 -0.57070 -0.48007 -0.34727 1 1 N 1S -0.03825 0.00000 0.00000 -0.07946 0.00000 2 2S -0.06128 0.00000 0.00000 -0.12736 0.00000 3 2PX 0.00000 0.11920 0.00000 0.00000 -0.18896 4 2PY 0.00000 0.00000 0.11920 0.00000 0.00000 5 2PZ -0.01268 0.00000 0.00000 -0.20759 0.00000 6 3S 0.17728 0.00000 0.00000 0.36213 0.00000 7 3PX 0.00000 0.18214 0.00000 0.00000 -0.27554 8 3PY 0.00000 0.00000 0.18214 0.00000 0.00000 9 3PZ -0.01202 0.00000 0.00000 -0.27593 0.00000 10 4S 0.29191 0.00000 0.00000 0.53879 0.00000 11 4PX 0.00000 0.08964 0.00000 0.00000 -0.26058 12 4PY 0.00000 0.00000 0.08964 0.00000 0.00000 13 4PZ 0.03968 0.00000 0.00000 -0.16587 0.00000 14 5D 0 0.00038 0.00000 0.00000 -0.02641 0.00000 15 5D+1 0.00000 0.03293 0.00000 0.00000 -0.02319 16 5D-1 0.00000 0.00000 0.03293 0.00000 0.00000 17 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 N 1S 0.05393 0.00000 0.00000 0.02917 0.00000 20 2S 0.08766 0.00000 0.00000 0.04776 0.00000 21 2PX 0.00000 0.22629 0.00000 0.00000 -0.05566 22 2PY 0.00000 0.00000 0.22629 0.00000 0.00000 23 2PZ -0.10339 0.00000 0.00000 0.11638 0.00000 24 3S -0.28373 0.00000 0.00000 -0.15230 0.00000 25 3PX 0.00000 0.34462 0.00000 0.00000 -0.08513 26 3PY 0.00000 0.00000 0.34462 0.00000 0.00000 27 3PZ -0.15905 0.00000 0.00000 0.16653 0.00000 28 4S -0.27917 0.00000 0.00000 -0.16187 0.00000 29 4PX 0.00000 0.23314 0.00000 0.00000 -0.05527 30 4PY 0.00000 0.00000 0.23314 0.00000 0.00000 31 4PZ 0.06242 0.00000 0.00000 0.05496 0.00000 32 5D 0 -0.00306 0.00000 0.00000 0.00186 0.00000 33 5D+1 0.00000 0.00625 0.00000 0.00000 0.05973 34 5D-1 0.00000 0.00000 0.00625 0.00000 0.00000 35 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 3 O 1S -0.07700 0.00000 0.00000 0.00931 0.00000 38 2S -0.12503 0.00000 0.00000 0.01495 0.00000 39 2PX 0.00000 0.14605 0.00000 0.00000 0.24479 40 2PY 0.00000 0.00000 0.14605 0.00000 0.00000 41 2PZ 0.19489 0.00000 0.00000 -0.07862 0.00000 42 3S 0.37730 0.00000 0.00000 -0.04117 0.00000 43 3PX 0.00000 0.21918 0.00000 0.00000 0.34971 44 3PY 0.00000 0.00000 0.21918 0.00000 0.00000 45 3PZ 0.26920 0.00000 0.00000 -0.11334 0.00000 46 4S 0.40104 0.00000 0.00000 -0.06157 0.00000 47 4PX 0.00000 0.14448 0.00000 0.00000 0.35912 48 4PY 0.00000 0.00000 0.14448 0.00000 0.00000 49 4PZ 0.19144 0.00000 0.00000 -0.08928 0.00000 50 5D 0 -0.02148 0.00000 0.00000 0.00915 0.00000 51 5D+1 0.00000 -0.02516 0.00000 0.00000 -0.01522 52 5D-1 0.00000 0.00000 -0.02516 0.00000 0.00000 53 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.34727 -0.01983 -0.01983 0.12685 0.37596 1 1 N 1S 0.00000 0.00000 0.00000 0.04561 -0.02787 2 2S 0.00000 0.00000 0.00000 0.07869 -0.03865 3 2PX 0.00000 0.21796 0.00000 0.00000 0.00000 4 2PY -0.18896 0.00000 0.21796 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.15904 0.01413 6 3S 0.00000 0.00000 0.00000 -0.35278 -0.07958 7 3PX 0.00000 0.30822 0.00000 0.00000 0.00000 8 3PY -0.27554 0.00000 0.30822 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.21694 -0.05985 10 4S 0.00000 0.00000 0.00000 0.58616 5.93278 11 4PX 0.00000 0.53217 0.00000 0.00000 0.00000 12 4PY -0.26058 0.00000 0.53217 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00545 3.44468 14 5D 0 0.00000 0.00000 0.00000 0.00548 -0.02800 15 5D+1 0.00000 -0.01441 0.00000 0.00000 0.00000 16 5D-1 -0.02319 0.00000 -0.01441 0.00000 0.00000 17 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 N 1S 0.00000 0.00000 0.00000 -0.05263 0.06686 20 2S 0.00000 0.00000 0.00000 -0.08367 0.11826 21 2PX 0.00000 -0.24430 0.00000 0.00000 0.00000 22 2PY -0.05566 0.00000 -0.24430 0.00000 0.00000 23 2PZ 0.00000 0.00000 0.00000 0.07527 0.05426 24 3S 0.00000 0.00000 0.00000 0.15323 -0.56464 25 3PX 0.00000 -0.38225 0.00000 0.00000 0.00000 26 3PY -0.08513 0.00000 -0.38225 0.00000 0.00000 27 3PZ 0.00000 0.00000 0.00000 0.11930 0.03942 28 4S 0.00000 0.00000 0.00000 1.69236 -2.97933 29 4PX 0.00000 -0.52706 0.00000 0.00000 0.00000 30 4PY -0.05527 0.00000 -0.52706 0.00000 0.00000 31 4PZ 0.00000 0.00000 0.00000 1.36447 5.20321 32 5D 0 0.00000 0.00000 0.00000 -0.08964 0.02856 33 5D+1 0.00000 -0.01490 0.00000 0.00000 0.00000 34 5D-1 0.05973 0.00000 -0.01490 0.00000 0.00000 35 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 3 O 1S 0.00000 0.00000 0.00000 0.05225 0.01679 38 2S 0.00000 0.00000 0.00000 0.08589 0.02505 39 2PX 0.00000 0.15647 0.00000 0.00000 0.00000 40 2PY 0.24479 0.00000 0.15647 0.00000 0.00000 41 2PZ 0.00000 0.00000 0.00000 0.20410 -0.07362 42 3S 0.00000 0.00000 0.00000 -0.25864 0.01286 43 3PX 0.00000 0.21546 0.00000 0.00000 0.00000 44 3PY 0.34971 0.00000 0.21546 0.00000 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.29194 -0.11749 46 4S 0.00000 0.00000 0.00000 -1.60518 -2.90605 47 4PX 0.00000 0.33517 0.00000 0.00000 0.00000 48 4PY 0.35912 0.00000 0.33517 0.00000 0.00000 49 4PZ 0.00000 0.00000 0.00000 1.00258 1.12328 50 5D 0 0.00000 0.00000 0.00000 -0.00418 -0.03439 51 5D+1 0.00000 0.01227 0.00000 0.00000 0.00000 52 5D-1 -0.01522 0.00000 0.01227 0.00000 0.00000 53 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.49232 0.49232 0.54821 0.61960 0.65078 1 1 N 1S 0.00000 0.00000 0.04296 -0.06077 0.00000 2 2S 0.00000 0.00000 0.08109 -0.12061 0.00000 3 2PX -0.15373 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.15373 0.00000 0.00000 -0.18786 5 2PZ 0.00000 0.00000 0.07345 -0.02806 0.00000 6 3S 0.00000 0.00000 -0.40309 0.87414 0.00000 7 3PX -0.52157 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.52157 0.00000 0.00000 -0.61629 9 3PZ 0.00000 0.00000 0.26769 0.05338 0.00000 10 4S 0.00000 0.00000 0.90653 1.79504 0.00000 11 4PX 0.51229 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.51229 0.00000 0.00000 1.34065 13 4PZ 0.00000 0.00000 -0.64702 0.63134 0.00000 14 5D 0 0.00000 0.00000 -0.00840 0.04973 0.00000 15 5D+1 -0.04492 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 -0.04492 0.00000 0.00000 -0.01593 17 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 N 1S 0.00000 0.00000 0.06155 -0.04514 0.00000 20 2S 0.00000 0.00000 0.11812 -0.09244 0.00000 21 2PX -0.15035 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00000 -0.15035 0.00000 0.00000 0.13697 23 2PZ 0.00000 0.00000 -0.20008 -0.01218 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0.00000 48 4PY 0.00000 0.00000 0.00000 0.19659 0.00000 49 4PZ 0.02019 0.00000 0.00000 0.00000 0.08984 50 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4S 0.58514 47 4PX 0.00000 0.29969 48 4PY 0.00000 0.00000 0.29969 49 4PZ 0.00000 0.00000 0.00000 0.10116 50 5D 0 0.00000 0.00000 0.00000 0.00000 0.00201 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 51 5D+1 0.00173 52 5D-1 0.00000 0.00173 53 5D+2 0.00000 0.00000 0.00000 54 5D-2 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 N 1S 1.09521 2 2S 0.89587 3 2PX 0.23243 4 2PY 0.23243 5 2PZ 0.27322 6 3S 0.97155 7 3PX 0.50839 8 3PY 0.50839 9 3PZ 0.54660 10 4S 0.86098 11 4PX 0.35823 12 4PY 0.35823 13 4PZ 0.16034 14 5D 0 0.01815 15 5D+1 0.01688 16 5D-1 0.01688 17 5D+2 0.00000 18 5D-2 0.00000 19 2 N 1S 1.09472 20 2S 0.89587 21 2PX 0.25425 22 2PY 0.25425 23 2PZ 0.29259 24 3S 0.92954 25 3PX 0.57679 26 3PY 0.57679 27 3PZ 0.58067 28 4S 0.37378 29 4PX 0.37279 30 4PY 0.37279 31 4PZ -0.07463 32 5D 0 0.01979 33 5D+1 0.04654 34 5D-1 0.04654 35 5D+2 0.00000 36 5D-2 0.00000 37 3 O 1S 1.08405 38 2S 0.90888 39 2PX 0.35519 40 2PY 0.35519 41 2PZ 0.24380 42 3S 1.04417 43 3PX 0.71667 44 3PY 0.71667 45 3PZ 0.53482 46 4S 0.91385 47 4PX 0.55557 48 4PY 0.55557 49 4PZ 0.32424 50 5D 0 0.01198 51 5D+1 0.00627 52 5D-1 0.00627 53 5D+2 0.00000 54 5D-2 0.00000 Condensed to atoms (all electrons): 1 2 3 1 N 6.792460 0.354480 -0.093178 2 N 0.354480 5.846197 0.412390 3 O -0.093178 0.412390 8.013958 Mulliken atomic charges: 1 1 N -0.053763 2 N 0.386933 3 O -0.333170 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.053763 2 N 0.386933 3 O -0.333170 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 108.0955 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0556 Tot= 0.0556 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.0739 YY= -15.0739 ZZ= -19.2953 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4071 YY= 1.4071 ZZ= -2.8142 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.1308 XYY= 0.0000 XXY= 0.0000 XXZ= 1.0866 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.0866 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.5037 YYYY= -11.5037 ZZZZ= -105.5694 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.8346 XXZZ= -18.8278 YYZZ= -18.8278 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.088366340946D+01 E-N=-5.555630698837D+02 KE= 1.842447500835D+02 Symmetry A1 KE= 1.676775232072D+02 Symmetry A2 KE=-4.443568881611D-51 Symmetry B1 KE= 8.283613438192D+00 Symmetry B2 KE= 8.283613438192D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.222402 29.128518 2 O -14.543156 22.044773 3 O -14.411919 22.053609 4 O -1.253705 2.726306 5 O -1.096622 2.694564 6 O -0.606531 2.933837 7 O -0.570697 1.850645 8 O -0.570697 1.850645 9 O -0.480075 2.257155 10 O -0.347271 2.291162 11 O -0.347271 2.291162 12 V -0.019834 2.607018 13 V -0.019834 2.607018 14 V 0.126847 3.096114 15 V 0.375957 1.560897 16 V 0.492324 1.737622 17 V 0.492324 1.737622 18 V 0.548205 2.758422 19 V 0.619597 2.376138 20 V 0.650781 2.030660 21 V 0.650781 2.030660 22 V 0.662575 2.443639 23 V 0.835116 2.371008 24 V 0.835116 2.371008 25 V 0.970506 4.569215 26 V 1.140573 3.213759 27 V 1.594616 4.145709 28 V 1.596539 3.292302 29 V 1.596539 3.292302 30 V 1.621642 2.986883 31 V 1.621644 2.986883 32 V 2.082484 3.448719 33 V 2.082485 3.448719 34 V 2.488621 4.465705 35 V 2.488621 4.465705 36 V 2.561180 4.709123 37 V 2.785570 4.564897 38 V 2.785570 4.564897 39 V 3.161853 6.376124 40 V 3.315601 6.937216 41 V 3.315601 6.937216 42 V 3.620883 7.697777 43 V 3.620883 7.697777 44 V 3.812436 7.738467 45 V 3.864231 8.385169 46 V 3.864231 8.385169 47 V 4.239875 9.811423 48 V 4.373180 9.322460 49 V 4.825765 11.557075 50 V 4.825765 11.557075 51 V 5.552840 11.713480 52 V 35.003417 88.999478 53 V 36.200175 89.191197 54 V 49.929818 123.673124 Total kinetic energy from orbitals= 1.842447500835D+02 ******************************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: NNO frequency Storage needed: 9048 in NPA, 11853 in NBO ( 33554392 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99959 -14.20414 2 N 1 S Val( 2S) 1.62764 -0.62709 3 N 1 S Ryd( 3S) 0.00854 1.43655 4 N 1 S Ryd( 4S) 0.00000 35.17783 5 N 1 px Val( 2p) 1.10379 -0.22449 6 N 1 px Ryd( 3p) 0.00242 0.67826 7 N 1 px Ryd( 4p) 0.00001 3.56975 8 N 1 py Val( 2p) 1.10379 -0.22449 9 N 1 py Ryd( 3p) 0.00242 0.67826 10 N 1 py Ryd( 4p) 0.00001 3.56975 11 N 1 pz Val( 2p) 1.23351 -0.17285 12 N 1 pz Ryd( 3p) 0.00187 0.80212 13 N 1 pz Ryd( 4p) 0.00021 3.89435 14 N 1 dxy Ryd( 3d) 0.00000 1.92371 15 N 1 dxz Ryd( 3d) 0.00377 2.31688 16 N 1 dyz Ryd( 3d) 0.00377 2.31688 17 N 1 dx2y2 Ryd( 3d) 0.00000 1.92371 18 N 1 dz2 Ryd( 3d) 0.00165 3.34182 19 N 2 S Cor( 1S) 1.99947 -14.40212 20 N 2 S Val( 2S) 1.00448 -0.46296 21 N 2 S Ryd( 3S) 0.00024 2.30498 22 N 2 S Ryd( 4S) 0.00007 32.85407 23 N 2 px Val( 2p) 1.21677 -0.33071 24 N 2 px Ryd( 3p) 0.00053 0.65375 25 N 2 px Ryd( 4p) 0.00003 3.47142 26 N 2 py Val( 2p) 1.21677 -0.33071 27 N 2 py Ryd( 3p) 0.00053 0.65375 28 N 2 py Ryd( 4p) 0.00003 3.47142 29 N 2 pz Val( 2p) 1.10469 -0.27260 30 N 2 pz Ryd( 3p) 0.01841 1.09989 31 N 2 pz Ryd( 4p) 0.00026 3.72542 32 N 2 dxy Ryd( 3d) 0.00000 1.81813 33 N 2 dxz Ryd( 3d) 0.00682 2.38959 34 N 2 dyz Ryd( 3d) 0.00682 2.38959 35 N 2 dx2y2 Ryd( 3d) 0.00000 1.81812 36 N 2 dz2 Ryd( 3d) 0.00141 3.75566 37 O 3 S Cor( 1S) 1.99978 -19.01916 38 O 3 S Val( 2S) 1.73766 -0.92041 39 O 3 S Ryd( 3S) 0.00293 1.87013 40 O 3 S Ryd( 4S) 0.00000 49.61597 41 O 3 px Val( 2p) 1.66047 -0.34000 42 O 3 px Ryd( 3p) 0.00310 0.83543 43 O 3 px Ryd( 4p) 0.00001 4.72553 44 O 3 py Val( 2p) 1.66047 -0.34000 45 O 3 py Ryd( 3p) 0.00310 0.83543 46 O 3 py Ryd( 4p) 0.00001 4.72553 47 O 3 pz Val( 2p) 1.25452 -0.31407 48 O 3 pz Ryd( 3p) 0.00118 0.84134 49 O 3 pz Ryd( 4p) 0.00011 5.13365 50 O 3 dxy Ryd( 3d) 0.00000 2.74786 51 O 3 dxz Ryd( 3d) 0.00230 3.00665 52 O 3 dyz Ryd( 3d) 0.00230 3.00665 53 O 3 dx2y2 Ryd( 3d) 0.00000 2.74786 54 O 3 dz2 Ryd( 3d) 0.00178 3.80085 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.09296 1.99959 5.06872 0.02465 7.09296 N 2 0.42267 1.99947 4.54271 0.03514 6.57733 O 3 -0.32971 1.99978 6.31313 0.01680 8.32971 ======================================================================= * Total * 0.00000 5.99884 15.92456 0.07660 22.00000 Natural Population -------------------------------------------------------- Core 5.99884 ( 99.9806% of 6) Valence 15.92456 ( 99.5285% of 16) Natural Minimal Basis 21.92340 ( 99.6518% of 22) Natural Rydberg Basis 0.07660 ( 0.3482% of 22) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.63)2p( 3.44)3S( 0.01)3p( 0.01)3d( 0.01) N 2 [core]2S( 1.00)2p( 3.54)3p( 0.02)3d( 0.02) O 3 [core]2S( 1.74)2p( 4.58)3p( 0.01)3d( 0.01) 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 21.26579 0.73421 3 4 0 4 2 2 0.63 2(2) 1.90 20.36801 1.63199 3 4 0 4 2 2 1.40 3(3) 1.90 21.26579 0.73421 3 4 0 4 2 2 0.63 4(1) 1.80 21.26579 0.73421 3 4 0 4 2 2 0.63 5(2) 1.80 20.36801 1.63199 3 4 0 4 2 2 1.40 6(3) 1.80 21.26579 0.73421 3 4 0 4 2 2 0.63 7(1) 1.70 21.26579 0.73421 3 4 0 4 2 2 0.63 8(2) 1.70 20.36801 1.63199 3 4 0 4 2 2 1.40 9(3) 1.70 21.26579 0.73421 3 4 0 4 2 2 0.63 10(1) 1.60 21.26579 0.73421 3 4 0 4 0 2 0.63 11(2) 1.60 21.26579 0.73421 3 4 0 4 0 2 0.63 12(1) 1.50 21.26579 0.73421 3 4 0 4 0 2 0.63 13(2) 1.50 21.26579 0.73421 3 4 0 4 0 2 0.63 14(1) 1.90 21.26579 0.73421 3 4 0 4 2 2 0.63 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 5.99883 ( 99.981% of 6) Valence Lewis 15.26696 ( 95.418% of 16) ================== ============================ Total Lewis 21.26579 ( 96.663% of 22) ----------------------------------------------------- Valence non-Lewis 0.68979 ( 3.135% of 22) Rydberg non-Lewis 0.04442 ( 0.202% of 22) ================== ============================ Total non-Lewis 0.73421 ( 3.337% of 22) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99818) BD ( 1) N 1 - N 2 ( 44.63%) 0.6681* N 1 s( 32.57%)p 2.07( 67.28%)d 0.00( 0.15%) 0.0000 0.5639 0.0881 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8194 -0.0376 0.0040 0.0000 0.0000 0.0000 0.0000 0.0386 ( 55.37%) 0.7441* N 2 s( 54.32%)p 0.84( 45.62%)d 0.00( 0.06%) 0.0000 0.7370 0.0001 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6749 0.0262 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0238 2. (1.99693) BD ( 2) N 1 - N 2 ( 46.72%) 0.6836* N 1 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0152 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0601 0.0000 0.0000 0.0000 ( 53.28%) 0.7299* N 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.9989 0.0221 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0413 0.0000 0.0000 0.0000 3. (1.99693) BD ( 3) N 1 - N 2 ( 46.72%) 0.6836* N 1 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0152 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0601 0.0000 0.0000 ( 53.28%) 0.7299* N 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 0.0221 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0413 0.0000 0.0000 4. (1.99840) BD ( 1) N 2 - O 3 ( 49.50%) 0.7036* N 2 s( 45.51%)p 1.20( 54.41%)d 0.00( 0.08%) 0.0000 0.6746 -0.0012 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7357 -0.0519 -0.0137 0.0000 0.0000 0.0000 0.0000 0.0281 ( 50.50%) 0.7106* O 3 s( 25.23%)p 2.96( 74.61%)d 0.01( 0.16%) 0.0000 0.4998 0.0496 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8631 0.0333 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0398 5. (1.99958) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99947) CR ( 1) N 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99977) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.97237) LP ( 1) N 1 s( 68.08%)p 0.47( 31.91%)d 0.00( 0.01%) -0.0007 0.8246 -0.0274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5647 -0.0148 -0.0028 0.0000 0.0000 0.0000 0.0000 -0.0121 9. (1.97852) LP ( 1) O 3 s( 74.97%)p 0.33( 25.02%)d 0.00( 0.01%) -0.0004 0.8658 -0.0145 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5002 0.0014 0.0055 0.0000 0.0000 0.0000 0.0000 -0.0086 10. (1.66281) LP ( 2) O 3 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.9993 0.0083 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0365 0.0000 0.0000 0.0000 11. (1.66281) LP ( 3) O 3 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0083 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0365 0.0000 0.0000 12. (0.00286) RY*( 1) N 1 s( 0.00%)p 1.00( 99.09%)d 0.01( 0.91%) 0.0000 0.0000 0.0000 0.0000 0.0209 0.9952 0.0131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0952 0.0000 0.0000 0.0000 13. (0.00286) RY*( 2) N 1 s( 0.00%)p 1.00( 99.09%)d 0.01( 0.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0209 0.9952 0.0131 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0952 0.0000 0.0000 14. (0.00032) RY*( 3) N 1 s( 36.84%)p 1.60( 58.93%)d 0.12( 4.24%) 0.0000 -0.0437 0.6046 -0.0296 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0773 -0.7343 -0.2099 0.0000 0.0000 0.0000 0.0000 0.2058 15. (0.00020) RY*( 4) N 1 s( 2.30%)p42.12( 97.03%)d 0.29( 0.67%) 0.0000 -0.0093 -0.0752 0.1315 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0082 -0.3101 0.9349 0.0000 0.0000 0.0000 0.0000 0.0818 16. (0.00000) RY*( 5) N 1 s( 98.25%)p 0.02( 1.75%)d 0.00( 0.00%) 17. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 18. (0.00001) RY*( 7) N 1 s( 60.31%)p 0.66( 39.69%)d 0.00( 0.00%) 19. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 20. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY*(10) N 1 s( 0.00%)p 1.00( 1.27%)d77.86( 98.73%) 22. (0.00000) RY*(11) N 1 s( 0.00%)p 1.00( 1.27%)d77.86( 98.73%) 23. (0.00000) RY*(12) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*(13) N 1 s( 1.65%)p 2.08( 3.42%)d57.67( 94.93%) 25. (0.01623) RY*( 1) N 2 s( 0.65%)p99.99( 99.34%)d 0.02( 0.01%) 0.0000 -0.0148 0.0725 -0.0321 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0551 -0.9939 0.0507 0.0000 0.0000 0.0000 0.0000 -0.0112 26. (0.00761) RY*( 2) N 2 s( 0.00%)p 1.00( 0.69%)d99.99( 99.31%) 0.0000 0.0000 0.0000 0.0000 0.0427 -0.0646 -0.0304 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9965 0.0000 0.0000 0.0000 27. (0.00761) RY*( 3) N 2 s( 0.00%)p 1.00( 0.69%)d99.99( 99.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0427 -0.0646 -0.0304 0.0000 0.0000 0.0000 0.0000 0.0000 0.9965 0.0000 0.0000 28. (0.00030) RY*( 4) N 2 s( 54.33%)p 0.03( 1.59%)d 0.81( 44.08%) 0.0000 0.0243 0.6765 0.2916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0046 0.0407 -0.1193 0.0000 0.0000 0.0000 0.0000 -0.6639 29. (0.00004) RY*( 5) N 2 s( 87.47%)p 0.11( 9.57%)d 0.03( 2.96%) 30. (0.00000) RY*( 6) N 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 31. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 32. (0.00001) RY*( 8) N 2 s( 14.72%)p 5.79( 85.24%)d 0.00( 0.05%) 33. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*(10) N 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 35. (0.00000) RY*(11) N 2 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 36. (0.00000) RY*(12) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00000) RY*(13) N 2 s( 43.01%)p 0.10( 4.23%)d 1.23( 52.76%) 38. (0.00307) RY*( 1) O 3 s( 0.00%)p 1.00( 97.23%)d 0.03( 2.77%) 0.0000 0.0000 0.0000 0.0000 -0.0021 0.9860 0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1663 0.0000 0.0000 0.0000 39. (0.00307) RY*( 2) O 3 s( 0.00%)p 1.00( 97.23%)d 0.03( 2.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 0.9860 0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.1663 0.0000 0.0000 40. (0.00016) RY*( 3) O 3 s( 52.35%)p 0.79( 41.28%)d 0.12( 6.37%) 0.0000 -0.0232 0.7232 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0643 0.6367 -0.0571 0.0000 0.0000 0.0000 0.0000 0.2524 41. (0.00005) RY*( 4) O 3 s( 1.95%)p45.63( 88.81%)d 4.75( 9.24%) 42. (0.00003) RY*( 5) O 3 s( 47.05%)p 0.86( 40.27%)d 0.27( 12.67%) 43. (0.00000) RY*( 6) O 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 44. (0.00000) RY*( 7) O 3 s( 97.95%)p 0.02( 1.99%)d 0.00( 0.07%) 45. (0.00000) RY*( 8) O 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 46. (0.00000) RY*( 9) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY*(10) O 3 s( 0.00%)p 1.00( 2.90%)d33.47( 97.10%) 48. (0.00000) RY*(11) O 3 s( 0.00%)p 1.00( 2.90%)d33.47( 97.10%) 49. (0.00000) RY*(12) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 50. (0.00000) RY*(13) O 3 s( 0.50%)p56.26( 28.02%)d99.99( 71.48%) 51. (0.01570) BD*( 1) N 1 - N 2 ( 55.37%) 0.7441* N 1 s( 32.57%)p 2.07( 67.28%)d 0.00( 0.15%) 0.0000 0.5639 0.0881 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8194 -0.0376 0.0040 0.0000 0.0000 0.0000 0.0000 0.0386 ( 44.63%) -0.6681* N 2 s( 54.32%)p 0.84( 45.62%)d 0.00( 0.06%) 0.0000 0.7370 0.0001 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6749 0.0262 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0238 52. (0.32672) BD*( 2) N 1 - N 2 ( 53.28%) 0.7299* N 1 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0152 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0601 0.0000 0.0000 0.0000 ( 46.72%) -0.6836* N 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.9989 0.0221 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0413 0.0000 0.0000 0.0000 53. (0.32672) BD*( 3) N 1 - N 2 ( 53.28%) 0.7299* N 1 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0152 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0601 0.0000 0.0000 ( 46.72%) -0.6836* N 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 0.0221 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0413 0.0000 0.0000 54. (0.02064) BD*( 1) N 2 - O 3 ( 50.50%) 0.7106* N 2 s( 45.51%)p 1.20( 54.41%)d 0.00( 0.08%) 0.0000 0.6746 -0.0012 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7357 -0.0519 -0.0137 0.0000 0.0000 0.0000 0.0000 0.0281 ( 49.50%) -0.7036* O 3 s( 25.23%)p 2.96( 74.61%)d 0.01( 0.16%) 0.0000 0.4998 0.0496 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8631 0.0333 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0398 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 ======================================================================================== 2. BD ( 2) N 1 - N 2 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) N 1 - N 2 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 8. LP ( 1) N 1 -- -- 180.0 0.0 -- -- -- -- 9. LP ( 1) O 3 -- -- 0.0 0.0 -- -- -- -- 10. LP ( 2) O 3 -- -- 90.0 0.0 -- -- -- -- 11. LP ( 3) O 3 -- -- 90.0 90.0 -- -- -- -- 52. BD*( 2) N 1 - N 2 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 53. BD*( 3) N 1 - N 2 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - N 2 / 54. BD*( 1) N 2 - O 3 4.54 1.71 0.079 2. BD ( 2) N 1 - N 2 / 38. RY*( 1) O 3 2.64 1.37 0.054 2. BD ( 2) N 1 - N 2 / 52. BD*( 2) N 1 - N 2 3.60 0.46 0.040 3. BD ( 3) N 1 - N 2 / 39. RY*( 2) O 3 2.64 1.37 0.054 3. BD ( 3) N 1 - N 2 / 53. BD*( 3) N 1 - N 2 3.60 0.46 0.040 4. BD ( 1) N 2 - O 3 / 15. RY*( 4) N 1 0.69 5.83 0.057 4. BD ( 1) N 2 - O 3 / 25. RY*( 1) N 2 0.53 2.47 0.032 4. BD ( 1) N 2 - O 3 / 51. BD*( 1) N 1 - N 2 5.31 1.98 0.092 5. CR ( 1) N 1 / 25. RY*( 1) N 2 4.51 15.46 0.237 5. CR ( 1) N 1 / 54. BD*( 1) N 2 - O 3 6.58 14.67 0.279 6. CR ( 1) N 2 / 14. RY*( 3) N 1 2.30 15.68 0.170 6. CR ( 1) N 2 / 40. RY*( 3) O 3 0.78 16.10 0.100 6. CR ( 1) N 2 / 51. BD*( 1) N 1 - N 2 0.96 15.17 0.108 7. CR ( 1) O 3 / 25. RY*( 1) N 2 3.29 20.28 0.231 7. CR ( 1) O 3 / 51. BD*( 1) N 1 - N 2 4.24 19.79 0.259 8. LP ( 1) N 1 / 18. RY*( 7) N 1 0.60 1.67 0.028 8. LP ( 1) N 1 / 25. RY*( 1) N 2 14.12 1.88 0.146 8. LP ( 1) N 1 / 28. RY*( 4) N 2 0.93 10.71 0.090 8. LP ( 1) N 1 / 29. RY*( 5) N 2 2.45 15.08 0.173 8. LP ( 1) N 1 / 37. RY*( 13) N 2 1.22 10.53 0.102 8. LP ( 1) N 1 / 54. BD*( 1) N 2 - O 3 16.64 1.09 0.120 9. LP ( 1) O 3 / 25. RY*( 1) N 2 9.64 2.09 0.127 9. LP ( 1) O 3 / 32. RY*( 8) N 2 0.93 8.86 0.081 9. LP ( 1) O 3 / 51. BD*( 1) N 1 - N 2 16.91 1.61 0.147 10. LP ( 2) O 3 / 26. RY*( 2) N 2 5.72 2.71 0.122 10. LP ( 2) O 3 / 38. RY*( 1) O 3 0.62 1.21 0.027 10. LP ( 2) O 3 / 47. RY*( 10) O 3 0.97 3.31 0.056 10. LP ( 2) O 3 / 52. BD*( 2) N 1 - N 2 91.66 0.29 0.147 11. LP ( 3) O 3 / 27. RY*( 3) N 2 5.72 2.71 0.122 11. LP ( 3) O 3 / 39. RY*( 2) O 3 0.62 1.21 0.027 11. LP ( 3) O 3 / 48. RY*( 11) O 3 0.97 3.31 0.056 11. LP ( 3) O 3 / 53. BD*( 3) N 1 - N 2 91.66 0.29 0.147 52. BD*( 2) N 1 - N 2 / 12. RY*( 1) N 1 4.36 0.71 0.123 52. BD*( 2) N 1 - N 2 / 21. RY*( 10) N 1 1.26 2.36 0.120 52. BD*( 2) N 1 - N 2 / 26. RY*( 2) N 2 2.25 2.42 0.161 52. BD*( 2) N 1 - N 2 / 31. RY*( 7) N 2 1.57 0.71 0.074 53. BD*( 3) N 1 - N 2 / 13. RY*( 2) N 1 4.36 0.71 0.123 53. BD*( 3) N 1 - N 2 / 22. RY*( 11) N 1 1.26 2.36 0.120 53. BD*( 3) N 1 - N 2 / 27. RY*( 3) N 2 2.25 2.42 0.161 53. BD*( 3) N 1 - N 2 / 35. RY*( 11) N 2 1.57 0.71 0.074 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (N2O) 1. BD ( 1) N 1 - N 2 1.99818 -1.24645 54(g) 2. BD ( 2) N 1 - N 2 1.99693 -0.50204 52(g),38(v) 3. BD ( 3) N 1 - N 2 1.99693 -0.50204 53(g),39(v) 4. BD ( 1) N 2 - O 3 1.99840 -1.21501 51(g),15(v),25(g) 5. CR ( 1) N 1 1.99958 -14.20597 54(v),25(v) 6. CR ( 1) N 2 1.99947 -14.40211 14(v),51(g),40(v) 7. CR ( 1) O 3 1.99977 -19.02043 51(v),25(v) 8. LP ( 1) N 1 1.97237 -0.62586 54(v),25(v),29(v),37(v) 28(v),18(g) 9. LP ( 1) O 3 1.97852 -0.83733 51(v),25(v),32(v) 10. LP ( 2) O 3 1.66281 -0.34052 52(v),26(v),47(g),38(g) 11. LP ( 3) O 3 1.66281 -0.34052 53(v),27(v),48(g),39(g) 12. RY*( 1) N 1 0.00286 0.66654 13. RY*( 2) N 1 0.00286 0.66654 14. RY*( 3) N 1 0.00032 1.28277 15. RY*( 4) N 1 0.00020 4.61874 16. RY*( 5) N 1 0.00000 34.24263 17. RY*( 6) N 1 0.00000 3.58128 18. RY*( 7) N 1 0.00001 1.04229 19. RY*( 8) N 1 0.00000 3.58128 20. RY*( 9) N 1 0.00000 1.92371 21. RY*( 10) N 1 0.00000 2.31231 22. RY*( 11) N 1 0.00000 2.31231 23. RY*( 12) N 1 0.00000 1.92371 24. RY*( 13) N 1 0.00000 3.42947 25. RY*( 1) N 2 0.01623 1.25654 26. RY*( 2) N 2 0.00761 2.37405 27. RY*( 3) N 2 0.00761 2.37405 28. RY*( 4) N 2 0.00030 10.08729 29. RY*( 5) N 2 0.00004 14.45414 30. RY*( 6) N 2 0.00000 3.47575 31. RY*( 7) N 2 0.00000 0.66271 32. RY*( 8) N 2 0.00001 8.02030 33. RY*( 9) N 2 0.00000 1.81813 34. RY*( 10) N 2 0.00000 3.47575 35. RY*( 11) N 2 0.00000 0.66271 36. RY*( 12) N 2 0.00000 1.81812 37. RY*( 13) N 2 0.00000 9.90402 38. RY*( 1) O 3 0.00307 0.86479 39. RY*( 2) O 3 0.00307 0.86479 40. RY*( 3) O 3 0.00016 1.69504 41. RY*( 4) O 3 0.00005 6.21435 42. RY*( 5) O 3 0.00003 1.82155 43. RY*( 6) O 3 0.00000 4.73201 44. RY*( 7) O 3 0.00000 48.43969 45. RY*( 8) O 3 0.00000 4.73201 46. RY*( 9) O 3 0.00000 2.74786 47. RY*( 10) O 3 0.00000 2.97134 48. RY*( 11) O 3 0.00000 2.97134 49. RY*( 12) O 3 0.00000 2.74786 50. RY*( 13) O 3 0.00000 3.07308 51. BD*( 1) N 1 - N 2 0.01570 0.76838 52. BD*( 2) N 1 - N 2 0.32672 -0.04615 12(g),26(g),31(g),21(g) 53. BD*( 3) N 1 - N 2 0.32672 -0.04615 13(g),27(g),35(g),22(g) 54. BD*( 1) N 2 - O 3 0.02064 0.46213 ------------------------------- Total Lewis 21.26579 ( 96.6627%) Valence non-Lewis 0.68979 ( 3.1354%) Rydberg non-Lewis 0.04442 ( 0.2019%) ------------------------------- Total unit 1 22.00000 (100.0000%) Charge unit 1 0.00000 1|1|UNPC-CHWS-278|SP|RB3LYP|6-311G(d)|N2O1|MW1008|30-Oct-2011|0||# b3l yp/6-311g(d) pop=(nbo,full) geom=connectivity||NNO frequency||0,1|N,0, 0.,0.,-1.198379|N,0,0.,0.,-0.072124|O,0,0.,0.,1.11169||Version=IA32W-G 09RevB.01|State=1-SG|HF=-184.7132844|RMSD=1.448e-009|Dipole=0.,0.,-0.0 218802|Quadrupole=1.0461586,1.0461586,-2.0923172,0.,0.,0.|PG=C*V [C*(N 1N1O1)]||@ SCIENCE IS LONG AND LIFE IS SHORT. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 30 20:34:14 2011.