Entering Link 1 = C:\G09W\l1.exe PID= 1592. 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 15-Mar-2011 ****************************************** %chk=F:\Computational Lab\Module 2\4. Mini Project\nano2_frequencyc_c2v_symmetry .chk ------------------------------------------------------- # freq b3lyp/6-311g(d) geom=connectivity pop=(full,nbo) ------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=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=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------------------- NaNO2 Frequency C2v Symmetry ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Na 0. 0. 1.77573 N 0. 0. -0.42572 O 0. 1.08177 -1.03457 O 0. -1.08177 -1.03457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 11 0 0.000000 0.000000 1.775732 2 7 0 0.000000 0.000000 -0.425718 3 8 0 0.000000 1.081773 -1.034565 4 8 0 0.000000 -1.081773 -1.034565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Na 0.000000 2 N 2.201450 0.000000 3 O 3.011312 1.241341 0.000000 4 O 3.011312 1.241341 2.163546 0.000000 Stoichiometry NNaO2 Framework group C2V[C2(NNa),SGV(O2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 0.000000 0.000000 1.775732 2 7 0 0.000000 0.000000 -0.425718 3 8 0 0.000000 1.081773 -1.034565 4 8 0 0.000000 -1.081773 -1.034565 --------------------------------------------------------------------- Rotational constants (GHZ): 13.4999761 4.6269954 3.4459329 Standard basis: 6-311G(d) (5D, 7F) There are 35 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 23 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. 80 basis functions, 142 primitive gaussians, 84 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 112.8360852859 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 35 7 15 23 NBsUse= 80 1.00D-06 NBFU= 35 7 15 23 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.63D-02 ExpMax= 3.62D+04 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 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) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (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=7349531. SCF Done: E(RB3LYP) = -367.488765769 A.U. after 12 cycles Convg = 0.6905D-08 -V/T = 2.0024 Range of M.O.s used for correlation: 1 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 80 NOA= 17 NOB= 17 NVA= 63 NVB= 63 **** Warning!!: The smallest alpha delta epsilon is 0.91834907D-01 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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 canonical form, NReq=7195437. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4. 12 vectors produced by pass 0 Test12= 8.93D-15 8.33D-09 XBig12= 1.53D+02 1.16D+01. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 8.93D-15 8.33D-09 XBig12= 6.85D+01 3.42D+00. 12 vectors produced by pass 2 Test12= 8.93D-15 8.33D-09 XBig12= 4.98D-01 2.89D-01. 12 vectors produced by pass 3 Test12= 8.93D-15 8.33D-09 XBig12= 8.48D-03 3.29D-02. 12 vectors produced by pass 4 Test12= 8.93D-15 8.33D-09 XBig12= 1.37D-04 2.94D-03. 12 vectors produced by pass 5 Test12= 8.93D-15 8.33D-09 XBig12= 4.22D-07 1.67D-04. 8 vectors produced by pass 6 Test12= 8.93D-15 8.33D-09 XBig12= 1.11D-09 9.20D-06. 2 vectors produced by pass 7 Test12= 8.93D-15 8.33D-09 XBig12= 2.25D-12 3.36D-07. 1 vectors produced by pass 8 Test12= 8.93D-15 8.33D-09 XBig12= 2.93D-15 1.50D-08. Inverted reduced A of dimension 83 with in-core refinement. Isotropic polarizability for W= 0.000000 39.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) Virtual (A1) (B1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -38.50508 -19.07009 -19.07006 -14.41053 -2.26453 Alpha occ. eigenvalues -- -1.20187 -1.20172 -1.19944 -1.11952 -0.95432 Alpha occ. eigenvalues -- -0.55371 -0.43212 -0.42563 -0.42494 -0.23948 Alpha occ. eigenvalues -- -0.22452 -0.18048 Alpha virt. eigenvalues -- -0.08864 -0.01620 -0.01035 0.00775 0.01739 Alpha virt. eigenvalues -- 0.04154 0.05127 0.05430 0.08587 0.30419 Alpha virt. eigenvalues -- 0.31214 0.31624 0.32896 0.32940 0.35920 Alpha virt. eigenvalues -- 0.37481 0.37752 0.47018 0.51903 0.70614 Alpha virt. eigenvalues -- 0.73511 0.78344 0.85056 0.85158 0.87785 Alpha virt. eigenvalues -- 0.87858 0.93786 0.97498 1.07327 1.35209 Alpha virt. eigenvalues -- 1.53368 1.81170 1.90050 1.91703 2.01882 Alpha virt. eigenvalues -- 2.37661 2.38963 2.86941 2.87920 2.88411 Alpha virt. eigenvalues -- 2.92875 3.12565 3.13120 3.40150 3.40697 Alpha virt. eigenvalues -- 3.54212 3.72839 3.79616 4.09053 4.37357 Alpha virt. eigenvalues -- 4.38805 4.43331 4.56044 4.87199 4.89949 Alpha virt. eigenvalues -- 4.89960 4.99150 5.43715 6.04602 35.33953 Alpha virt. eigenvalues -- 49.83122 49.95645 96.16201 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (A1)--O Eigenvalues -- -38.50508 -19.07009 -19.07006 -14.41053 -2.26453 1 1 Na 1S 0.37846 0.00000 0.00000 0.00000 -0.09661 2 2S 0.68539 0.00000 0.00000 0.00001 -0.27555 3 3S 0.00573 0.00000 0.00000 -0.00002 0.64744 4 4S -0.00329 0.00000 -0.00002 -0.00015 0.46294 5 5S 0.00094 0.00000 0.00076 0.00216 0.03329 6 6S -0.00050 0.00000 -0.00004 -0.00048 -0.01643 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 7PY 0.00000 -0.00004 0.00000 0.00000 0.00000 9 7PZ 0.00018 0.00000 -0.00002 -0.00005 0.00758 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00014 0.00000 0.00000 0.00000 12 8PZ -0.00008 0.00000 0.00007 0.00023 0.01239 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 9PY 0.00000 -0.00055 0.00000 0.00000 0.00000 15 9PZ 0.00019 0.00000 -0.00046 -0.00132 0.00683 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00010 0.00000 0.00000 0.00000 18 10PZ -0.00016 0.00000 -0.00053 -0.00120 -0.00323 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 11PZ 0.00006 0.00000 0.00005 0.00031 0.00110 22 12D 0 0.00000 0.00000 0.00043 0.00113 -0.00177 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00051 0.00000 0.00000 0.00000 25 12D+2 -0.00001 0.00000 -0.00013 0.00003 -0.00019 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 2 N 1S 0.00000 0.00000 0.00001 0.55743 -0.00024 28 2S 0.00000 0.00000 0.00013 0.46606 -0.00033 29 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 2PY 0.00000 0.00059 0.00000 0.00000 0.00000 31 2PZ 0.00006 0.00000 -0.00026 -0.00155 0.00077 32 3S 0.00004 0.00000 -0.00033 0.01351 0.00077 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00000 -0.00139 0.00000 0.00000 0.00000 35 3PZ -0.00021 0.00000 0.00063 0.00025 -0.00212 36 4S -0.00039 0.00000 0.00530 -0.00684 -0.00467 37 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 4PY 0.00000 0.00534 0.00000 0.00000 0.00000 39 4PZ 0.00055 0.00000 -0.00334 -0.00167 0.01380 40 5D 0 -0.00001 0.00000 0.00013 -0.00030 0.00069 41 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 5D-1 0.00000 0.00067 0.00000 0.00000 0.00000 43 5D+2 0.00001 0.00000 0.00033 -0.00069 0.00013 44 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 3 O 1S 0.00000 0.38982 0.38982 -0.00003 -0.00002 46 2S 0.00000 0.33222 0.33230 0.00003 -0.00002 47 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PY -0.00001 -0.00067 -0.00079 -0.00030 -0.00005 49 2PZ -0.00002 0.00036 0.00039 0.00017 -0.00019 50 3S -0.00001 0.00922 0.00881 -0.00007 0.00000 51 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 3PY 0.00002 -0.00060 -0.00010 0.00074 0.00016 53 3PZ 0.00007 0.00033 0.00014 -0.00041 0.00115 54 4S 0.00022 -0.00676 -0.00595 0.00020 0.00437 55 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4PY -0.00015 0.00179 0.00182 -0.00006 -0.00327 57 4PZ -0.00017 -0.00154 -0.00054 0.00016 -0.00401 58 5D 0 -0.00002 -0.00012 0.00009 0.00005 -0.00023 59 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 5D-1 0.00002 -0.00015 -0.00007 0.00050 0.00015 61 5D+2 0.00000 -0.00017 -0.00003 0.00045 -0.00006 62 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 63 4 O 1S 0.00000 -0.38982 0.38982 -0.00003 -0.00002 64 2S 0.00000 -0.33222 0.33230 0.00003 -0.00002 65 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 2PY 0.00001 -0.00067 0.00079 0.00030 0.00005 67 2PZ -0.00002 -0.00036 0.00039 0.00017 -0.00019 68 3S -0.00001 -0.00922 0.00881 -0.00007 0.00000 69 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PY -0.00002 -0.00060 0.00010 -0.00074 -0.00016 71 3PZ 0.00007 -0.00033 0.00014 -0.00041 0.00115 72 4S 0.00022 0.00676 -0.00595 0.00020 0.00437 73 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 4PY 0.00015 0.00179 -0.00182 0.00006 0.00327 75 4PZ -0.00017 0.00154 -0.00054 0.00016 -0.00401 76 5D 0 -0.00002 0.00012 0.00009 0.00005 -0.00023 77 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 78 5D-1 -0.00002 -0.00015 0.00007 -0.00050 -0.00015 79 5D+2 0.00000 0.00017 -0.00003 0.00045 -0.00006 80 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (B1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -1.20187 -1.20172 -1.19944 -1.11952 -0.95432 1 1 Na 1S 0.00000 0.00000 0.00196 0.00082 0.00000 2 2S 0.00000 0.00000 0.00575 0.00242 0.00000 3 3S 0.00000 0.00000 -0.01623 -0.00692 0.00000 4 4S 0.00000 0.00000 -0.00478 -0.00289 0.00000 5 5S 0.00000 0.00000 0.00147 -0.00895 0.00000 6 6S 0.00000 0.00000 0.00033 0.00105 0.00000 7 7PX 0.47381 0.00000 0.00000 0.00000 0.00000 8 7PY 0.00000 0.47386 0.00000 0.00000 -0.00434 9 7PZ 0.00000 0.00000 0.47227 0.03950 0.00000 10 8PX 0.63476 0.00000 0.00000 0.00000 0.00000 11 8PY 0.00000 0.63482 0.00000 0.00000 -0.00611 12 8PZ 0.00000 0.00000 0.63083 0.05219 0.00000 13 9PX 0.06431 0.00000 0.00000 0.00000 0.00000 14 9PY 0.00000 0.06414 0.00000 0.00000 0.00221 15 9PZ 0.00000 0.00000 0.06657 0.00917 0.00000 16 10PX -0.00781 0.00000 0.00000 0.00000 0.00000 17 10PY 0.00000 -0.00797 0.00000 0.00000 -0.00018 18 10PZ 0.00000 0.00000 -0.00899 0.00890 0.00000 19 11PX 0.00319 0.00000 0.00000 0.00000 0.00000 20 11PY 0.00000 0.00322 0.00000 0.00000 0.00137 21 11PZ 0.00000 0.00000 0.00308 -0.00262 0.00000 22 12D 0 0.00000 0.00000 0.00269 -0.00466 0.00000 23 12D+1 0.00402 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00405 0.00000 0.00000 -0.00254 25 12D+2 0.00000 0.00000 -0.00011 0.00037 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 2 N 1S 0.00000 0.00000 0.00791 -0.08565 0.00000 28 2S 0.00000 0.00000 0.01244 -0.13477 0.00000 29 2PX 0.00059 0.00000 0.00000 0.00000 0.00000 30 2PY 0.00000 0.00098 0.00000 0.00000 0.13464 31 2PZ 0.00000 0.00000 -0.00039 -0.05677 0.00000 32 3S 0.00000 0.00000 -0.03483 0.38711 0.00000 33 3PX 0.00093 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00158 0.00000 0.00000 0.20292 35 3PZ 0.00000 0.00000 -0.00288 -0.09392 0.00000 36 4S 0.00000 0.00000 -0.01890 0.15462 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0.00000 71 72 73 74 75 71 3PZ 0.34273 72 4S 0.00000 0.65643 73 4PX 0.00000 0.00000 0.27835 74 4PY 0.00000 0.00000 0.00000 0.18688 75 4PZ 0.21563 0.00000 0.00000 0.00000 0.36409 76 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 77 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 78 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 79 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 80 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 5D 0 0.00063 77 5D+1 0.00000 0.00033 78 5D-1 0.00000 0.00000 0.00102 79 5D+2 0.00000 0.00000 0.00000 0.00080 80 5D-2 0.00000 0.00000 0.00000 0.00000 0.00094 Gross orbital populations: 1 1 1 Na 1S 0.69943 2 2S 1.28257 3 3S 1.15189 4 4S 0.84903 5 5S 0.19706 6 6S 0.01590 7 7PX 0.77750 8 7PY 0.77789 9 7PZ 0.78405 10 8PX 1.16909 11 8PY 1.16912 12 8PZ 1.16552 13 9PX 0.05578 14 9PY 0.05816 15 9PZ 0.06572 16 10PX 0.00470 17 10PY 0.03586 18 10PZ 0.00946 19 11PX 0.00147 20 11PY 0.00336 21 11PZ 0.02268 22 12D 0 0.00628 23 12D+1 0.00269 24 12D-1 0.00892 25 12D+2 0.00201 26 12D-2 0.00134 27 2 N 1S 1.09514 28 2S 0.89634 29 2PX 0.20005 30 2PY 0.23377 31 2PZ 0.30155 32 3S 0.94727 33 3PX 0.46326 34 3PY 0.55261 35 3PZ 0.64675 36 4S 0.67856 37 4PX 0.39782 38 4PY 0.09328 39 4PZ 0.38923 40 5D 0 0.01879 41 5D+1 0.00501 42 5D-1 0.03693 43 5D+2 0.02178 44 5D-2 0.02655 45 3 O 1S 1.08401 46 2S 0.90928 47 2PX 0.29540 48 2PY 0.29378 49 2PZ 0.37263 50 3S 1.03215 51 3PX 0.60521 52 3PY 0.61577 53 3PZ 0.73787 54 4S 0.87199 55 4PX 0.54197 56 4PY 0.38535 57 4PZ 0.57597 58 5D 0 0.00226 59 5D+1 0.00119 60 5D-1 0.00579 61 5D+2 0.00470 62 5D-2 0.00360 63 4 O 1S 1.08401 64 2S 0.90928 65 2PX 0.29540 66 2PY 0.29378 67 2PZ 0.37263 68 3S 1.03215 69 3PX 0.60521 70 3PY 0.61577 71 3PZ 0.73787 72 4S 0.87199 73 4PX 0.54197 74 4PY 0.38535 75 4PZ 0.57597 76 5D 0 0.00226 77 5D+1 0.00119 78 5D-1 0.00579 79 5D+2 0.00470 80 5D-2 0.00360 Condensed to atoms (all electrons): 1 2 3 4 1 Na 10.190108 0.147326 -0.009971 -0.009971 2 N 0.147326 6.527721 0.164824 0.164824 3 O -0.009971 0.164824 8.292623 -0.108571 4 O -0.009971 0.164824 -0.108571 8.292623 Mulliken atomic charges: 1 1 Na 0.682508 2 N -0.004695 3 O -0.338906 4 O -0.338906 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Na 0.682508 2 N -0.004695 3 O -0.338906 4 O -0.338906 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Na 0.687129 2 N 1.032231 3 O -0.859680 4 O -0.859680 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Na 0.687129 2 N 1.032231 3 O -0.859680 4 O -0.859680 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 300.9251 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 9.8563 Tot= 9.8563 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.7420 YY= -26.9952 ZZ= -12.1327 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7854 YY= -7.0385 ZZ= 7.8239 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 48.1069 XYY= 0.0000 XXY= 0.0000 XXZ= 6.0295 XZZ= 0.0000 YZZ= 0.0000 YYZ= 11.5967 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -21.8349 YYYY= -111.4357 ZZZZ= -147.0865 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -20.8619 XXZZ= -32.8017 YYZZ= -52.4962 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.128360852859D+02 E-N=-1.101963430886D+03 KE= 3.666222629657D+02 Symmetry A1 KE= 2.599656043560D+02 Symmetry A2 KE= 4.912619032959D+00 Symmetry B1 KE= 1.551666049012D+01 Symmetry B2 KE= 8.622737908666D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -38.505085 56.236254 2 (B2)--O -19.070092 29.130434 3 (A1)--O -19.070063 29.133705 4 (A1)--O -14.410531 22.061980 5 (A1)--O -2.264528 6.697017 6 (B1)--O -1.201870 5.933235 7 (B2)--O -1.201724 5.934364 8 (A1)--O -1.199436 5.900905 9 (A1)--O -1.119522 2.618602 10 (B2)--O -0.954321 2.906826 11 (A1)--O -0.553714 2.908757 12 (A1)--O -0.432122 1.989052 13 (B1)--O -0.425632 1.825095 14 (B2)--O -0.424940 2.605530 15 (A2)--O -0.239482 2.456310 16 (B2)--O -0.224521 2.536536 17 (A1)--O -0.180479 2.436529 18 (A1)--V -0.088644 0.490685 19 (B1)--V -0.016203 0.394013 20 (B2)--V -0.010345 0.236177 21 (B1)--V 0.007750 2.154591 22 (A1)--V 0.017387 0.267156 23 (A1)--V 0.041540 0.312215 24 (B2)--V 0.051267 0.278127 25 (B1)--V 0.054300 0.545987 26 (A1)--V 0.085873 0.488735 27 (B2)--V 0.304194 1.243950 28 (A1)--V 0.312142 1.101114 29 (A2)--V 0.316238 0.623824 30 (B1)--V 0.328958 0.850876 31 (A1)--V 0.329405 1.766584 32 (B2)--V 0.359204 1.413317 33 (A1)--V 0.374814 2.483339 34 (B1)--V 0.377516 1.503629 35 (B2)--V 0.470183 2.944605 36 (A1)--V 0.519033 1.969166 37 (B1)--V 0.706139 2.044262 38 (A1)--V 0.735113 2.421250 39 (B2)--V 0.783439 2.664592 40 (A1)--V 0.850558 2.762720 41 (B2)--V 0.851585 2.200691 42 (A2)--V 0.877848 2.587217 43 (A1)--V 0.878580 2.392190 44 (B1)--V 0.937856 2.393395 45 (B2)--V 0.974982 2.439060 46 (A1)--V 1.073266 2.948864 47 (A1)--V 1.352085 4.066864 48 (B2)--V 1.533682 4.348163 49 (A2)--V 1.811705 3.326321 50 (B1)--V 1.900496 3.286817 51 (A1)--V 1.917032 5.148678 52 (A1)--V 2.018820 6.763595 53 (B2)--V 2.376608 4.283658 54 (A1)--V 2.389627 4.206558 55 (A2)--V 2.869409 4.528789 56 (B1)--V 2.879197 4.614274 57 (B2)--V 2.884114 4.574714 58 (A1)--V 2.928753 4.612069 59 (B1)--V 3.125651 5.446455 60 (B2)--V 3.131204 5.050671 61 (A1)--V 3.401502 6.131521 62 (A2)--V 3.406971 5.160043 63 (B2)--V 3.542116 6.977295 64 (A1)--V 3.728389 6.276632 65 (B1)--V 3.796162 8.399043 66 (A1)--V 4.090532 8.776203 67 (B1)--V 4.373567 15.102304 68 (B2)--V 4.388054 13.610298 69 (B2)--V 4.433312 11.534815 70 (A1)--V 4.560444 15.150009 71 (A2)--V 4.871994 11.648538 72 (B2)--V 4.899494 11.649704 73 (B1)--V 4.899596 11.662688 74 (A1)--V 4.991499 11.617423 75 (A1)--V 5.437149 11.918967 76 (B2)--V 6.046021 11.550484 77 (A1)--V 35.339530 88.979708 78 (A1)--V 49.831218 123.760344 79 (B2)--V 49.956450 123.707409 80 (A1)--V 96.162008 246.443138 Total kinetic energy from orbitals= 3.666222629657D+02 Exact polarizability: 19.049 0.000 36.251 0.000 0.000 63.203 Approx polarizability: 20.600 0.000 71.765 0.000 0.000 76.010 ******************************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: NaNO2 Frequency C2v Symmetry Storage needed: 19682 in NPA, 25882 in NBO ( 33554365 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Na 1 S Cor( 1S) 2.00000 -38.26043 2 Na 1 S Cor( 2S) 1.99955 -2.50517 3 Na 1 S Val( 3S) 0.14287 -0.06944 4 Na 1 S Ryd( 4S) 0.00046 0.11812 5 Na 1 S Ryd( 5S) 0.00001 2.23264 6 Na 1 S Ryd( 6S) 0.00000 95.89224 7 Na 1 px Cor( 2p) 1.99986 -1.20172 8 Na 1 px Val( 3p) 0.00029 -0.00840 9 Na 1 px Ryd( 4p) 0.00003 0.10376 10 Na 1 px Ryd( 5p) 0.00000 0.46308 11 Na 1 px Ryd( 6p) 0.00000 4.24600 12 Na 1 py Cor( 2p) 1.99987 -1.20156 13 Na 1 py Val( 3p) 0.02539 -0.00278 14 Na 1 py Ryd( 4p) 0.00056 0.11349 15 Na 1 py Ryd( 5p) 0.00018 0.52719 16 Na 1 py Ryd( 6p) 0.00000 4.28582 17 Na 1 pz Cor( 2p) 1.99906 -1.19625 18 Na 1 pz Val( 3p) 0.01250 0.03182 19 Na 1 pz Ryd( 4p) 0.00267 0.13237 20 Na 1 pz Ryd( 5p) 0.00008 0.67351 21 Na 1 pz Ryd( 6p) 0.00000 4.46847 22 Na 1 dxy Ryd( 3d) 0.00051 0.32127 23 Na 1 dxz Ryd( 3d) 0.00010 0.43341 24 Na 1 dyz Ryd( 3d) 0.00083 0.57495 25 Na 1 dx2y2 Ryd( 3d) 0.00057 0.33683 26 Na 1 dz2 Ryd( 3d) 0.00051 0.63785 27 N 2 S Cor( 1S) 1.99974 -14.28313 28 N 2 S Val( 2S) 1.40368 -0.52764 29 N 2 S Ryd( 3S) 0.02924 0.86664 30 N 2 S Ryd( 4S) 0.00001 35.19134 31 N 2 px Val( 2p) 1.05086 -0.20516 32 N 2 px Ryd( 3p) 0.00073 0.68736 33 N 2 px Ryd( 4p) 0.00000 3.66234 34 N 2 py Val( 2p) 0.91404 -0.11683 35 N 2 py Ryd( 3p) 0.02044 0.69890 36 N 2 py Ryd( 4p) 0.00013 4.23395 37 N 2 pz Val( 2p) 1.43867 -0.21767 38 N 2 pz Ryd( 3p) 0.01013 0.73767 39 N 2 pz Ryd( 4p) 0.00007 3.89360 40 N 2 dxy Ryd( 3d) 0.00430 2.19585 41 N 2 dxz Ryd( 3d) 0.00138 2.05849 42 N 2 dyz Ryd( 3d) 0.00367 3.03488 43 N 2 dx2y2 Ryd( 3d) 0.00195 2.73454 44 N 2 dz2 Ryd( 3d) 0.00299 2.21627 45 O 3 S Cor( 1S) 1.99982 -18.87741 46 O 3 S Val( 2S) 1.75937 -0.82903 47 O 3 S Ryd( 3S) 0.00315 1.40493 48 O 3 S Ryd( 4S) 0.00000 49.74812 49 O 3 px Val( 2p) 1.46780 -0.21101 50 O 3 px Ryd( 3p) 0.00153 0.89395 51 O 3 px Ryd( 4p) 0.00001 4.82878 52 O 3 py Val( 2p) 1.46009 -0.20853 53 O 3 py Ryd( 3p) 0.00241 0.88798 54 O 3 py Ryd( 4p) 0.00012 5.13580 55 O 3 pz Val( 2p) 1.76297 -0.21834 56 O 3 pz Ryd( 3p) 0.00404 0.91843 57 O 3 pz Ryd( 4p) 0.00004 4.95096 58 O 3 dxy Ryd( 3d) 0.00119 3.01579 59 O 3 dxz Ryd( 3d) 0.00043 2.92343 60 O 3 dyz Ryd( 3d) 0.00133 3.43587 61 O 3 dx2y2 Ryd( 3d) 0.00099 3.29364 62 O 3 dz2 Ryd( 3d) 0.00075 3.05258 63 O 4 S Cor( 1S) 1.99982 -18.87741 64 O 4 S Val( 2S) 1.75937 -0.82903 65 O 4 S Ryd( 3S) 0.00315 1.40493 66 O 4 S Ryd( 4S) 0.00000 49.74812 67 O 4 px Val( 2p) 1.46780 -0.21101 68 O 4 px Ryd( 3p) 0.00153 0.89395 69 O 4 px Ryd( 4p) 0.00001 4.82878 70 O 4 py Val( 2p) 1.46009 -0.20853 71 O 4 py Ryd( 3p) 0.00241 0.88798 72 O 4 py Ryd( 4p) 0.00012 5.13580 73 O 4 pz Val( 2p) 1.76297 -0.21834 74 O 4 pz Ryd( 3p) 0.00404 0.91843 75 O 4 pz Ryd( 4p) 0.00004 4.95096 76 O 4 dxy Ryd( 3d) 0.00119 3.01579 77 O 4 dxz Ryd( 3d) 0.00043 2.92343 78 O 4 dyz Ryd( 3d) 0.00133 3.43587 79 O 4 dx2y2 Ryd( 3d) 0.00099 3.29364 80 O 4 dz2 Ryd( 3d) 0.00075 3.05258 WARNING: Population inversion found on atom Na 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Na 1 0.81411 9.99834 0.18104 0.00651 10.18589 N 2 0.11796 1.99974 4.80726 0.07504 6.88204 O 3 -0.46604 1.99982 6.45023 0.01598 8.46604 O 4 -0.46604 1.99982 6.45023 0.01598 8.46604 ======================================================================= * Total * 0.00000 15.99772 17.88877 0.11352 34.00000 Natural Population -------------------------------------------------------- Core 15.99772 ( 99.9857% of 16) Valence 17.88877 ( 99.3820% of 18) Natural Minimal Basis 33.88648 ( 99.6661% of 34) Natural Rydberg Basis 0.11352 ( 0.3339% of 34) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Na 1 [core]3S( 0.14)3p( 0.04) N 2 [core]2S( 1.40)2p( 3.40)3S( 0.03)3p( 0.03)3d( 0.01) O 3 [core]2S( 1.76)2p( 4.69)3p( 0.01) O 4 [core]2S( 1.76)2p( 4.69)3p( 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 32.66769 1.33231 8 4 0 5 4 4 0.53 2(2) 1.90 32.66769 1.33231 8 4 0 5 4 4 0.53 3(1) 1.80 33.12073 0.87927 8 3 0 6 1 2 0.53 4(2) 1.80 33.12073 0.87927 8 3 0 6 1 2 0.53 5(1) 1.70 33.12073 0.87927 8 3 0 6 1 2 0.53 6(2) 1.70 33.12073 0.87927 8 3 0 6 1 2 0.53 7(1) 1.60 33.12073 0.87927 8 3 0 6 1 2 0.53 8(2) 1.60 33.12073 0.87927 8 3 0 6 1 2 0.53 9(1) 1.50 33.12073 0.87927 8 3 0 6 1 2 0.53 10(2) 1.50 33.12073 0.87927 8 3 0 6 1 2 0.53 11(1) 1.80 33.12073 0.87927 8 3 0 6 1 2 0.53 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 15.99771 ( 99.986% of 16) Valence Lewis 17.12302 ( 95.128% of 18) ================== ============================ Total Lewis 33.12073 ( 97.414% of 34) ----------------------------------------------------- Valence non-Lewis 0.82296 ( 2.420% of 34) Rydberg non-Lewis 0.05631 ( 0.166% of 34) ================== ============================ Total non-Lewis 0.87927 ( 2.586% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99796) BD ( 1) N 2 - O 3 ( 35.83%) 0.5986* N 2 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.9980 0.0262 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0440 -0.0362 0.0000 0.0000 0.0000 ( 64.17%) 0.8010* O 3 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0108 -0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0303 0.0177 0.0000 0.0000 0.0000 2. (1.98905) BD ( 2) N 2 - O 3 ( 45.66%) 0.6757* N 2 s( 27.41%)p 2.64( 72.41%)d 0.01( 0.18%) 0.0002 0.5153 0.0927 -0.0004 0.0000 0.0000 0.0000 0.7025 -0.0722 -0.0020 -0.4737 0.0311 0.0026 0.0000 0.0000 -0.0362 -0.0219 0.0011 ( 54.34%) 0.7372* O 3 s( 25.91%)p 2.85( 73.95%)d 0.01( 0.14%) 0.0001 0.5070 0.0447 -0.0001 0.0000 0.0000 0.0000 -0.7511 0.0340 0.0017 0.4172 -0.0098 -0.0001 0.0000 0.0000 -0.0278 -0.0247 -0.0077 3. (1.98905) BD ( 1) N 2 - O 4 ( 45.66%) 0.6757* N 2 s( 27.41%)p 2.64( 72.41%)d 0.01( 0.18%) 0.0002 0.5153 0.0927 -0.0004 0.0000 0.0000 0.0000 -0.7025 0.0722 0.0020 -0.4737 0.0311 0.0026 0.0000 0.0000 0.0362 -0.0219 0.0011 ( 54.34%) 0.7372* O 4 s( 25.91%)p 2.85( 73.95%)d 0.01( 0.14%) 0.0001 0.5070 0.0447 -0.0001 0.0000 0.0000 0.0000 0.7511 -0.0340 -0.0017 0.4172 -0.0098 -0.0001 0.0000 0.0000 0.0278 -0.0247 -0.0077 4. (2.00000) CR ( 1)Na 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5. (1.99955) CR ( 2)Na 1 s(100.00%) 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99986) CR ( 3)Na 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 7. (1.99987) CR ( 4)Na 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8. (1.99906) CR ( 5)Na 1 s( 0.00%)p 1.00(100.00%) 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99974) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99982) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99982) CR ( 1) O 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (0.15495) LP*( 1)Na 1 s( 92.10%)p 0.08( 7.36%)d 0.01( 0.54%) 0.0000 0.0000 0.9597 0.0017 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 -0.2477 -0.1102 -0.0073 0.0005 0.0000 0.0000 0.0000 0.0500 0.0543 13. (0.02645) LP*( 2)Na 1 s( 0.00%)p 1.00( 97.86%)d 0.02( 2.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9796 -0.1378 -0.0054 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1462 0.0000 0.0000 14. (0.00384) LP*( 3)Na 1 s( 12.44%)p 6.74( 83.88%)d 0.30( 3.68%) 0.0000 0.0000 -0.1943 0.2943 -0.0054 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8807 0.2495 0.0301 0.0013 0.0000 0.0000 0.0000 -0.1751 0.0782 15. (0.00078) LP*( 4)Na 1 s( 16.96%)p 4.42( 75.02%)d 0.47( 8.02%) 0.0000 0.0000 -0.1434 0.3840 0.0396 -0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1105 -0.8335 0.2036 -0.0421 0.0000 0.0000 0.0000 0.2584 0.1159 16. (1.91349) LP ( 1) N 2 s( 46.48%)p 1.15( 53.52%)d 0.00( 0.01%) -0.0002 0.6788 -0.0628 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7295 0.0547 0.0032 0.0000 0.0000 0.0000 0.0058 -0.0065 17. (1.98332) LP ( 1) O 3 s( 74.03%)p 0.35( 25.96%)d 0.00( 0.01%) -0.0003 0.8603 -0.0134 0.0001 0.0000 0.0000 0.0000 0.4161 -0.0033 0.0046 -0.2940 0.0013 -0.0028 0.0000 0.0000 0.0058 0.0060 -0.0009 18. (1.89874) LP ( 2) O 3 s( 0.23%)p99.99( 99.72%)d 0.23( 0.05%) -0.0003 0.0473 0.0032 -0.0001 0.0000 0.0000 0.0000 0.5092 0.0066 -0.0006 0.8589 0.0151 0.0006 0.0000 0.0000 -0.0107 0.0101 0.0176 19. (1.98332) LP ( 1) O 4 s( 74.03%)p 0.35( 25.96%)d 0.00( 0.01%) -0.0003 0.8603 -0.0134 0.0001 0.0000 0.0000 0.0000 -0.4161 0.0033 -0.0046 -0.2940 0.0013 -0.0028 0.0000 0.0000 -0.0058 0.0060 -0.0009 20. (1.89874) LP ( 2) O 4 s( 0.23%)p99.99( 99.72%)d 0.23( 0.05%) -0.0003 0.0473 0.0032 -0.0001 0.0000 0.0000 0.0000 -0.5092 -0.0066 0.0006 0.8589 0.0151 0.0006 0.0000 0.0000 0.0107 0.0101 0.0176 21. (1.46936) LP ( 3) O 4 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.9995 0.0015 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0276 0.0170 0.0000 0.0000 0.0000 22. (0.00051) RY*( 1)Na 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 23. (0.00043) RY*( 2)Na 1 s( 0.00%)p 1.00( 42.05%)d 1.38( 57.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1261 0.1128 -0.6249 -0.0366 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7613 0.0000 0.0000 24. (0.00040) RY*( 3)Na 1 s( 0.00%)p 1.00( 79.88%)d 0.25( 20.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8411 0.2954 0.0199 -0.0610 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4485 0.0000 0.0000 0.0000 25. (0.00007) RY*( 4)Na 1 s( 0.00%)p 1.00( 82.04%)d 0.22( 17.96%) 26. (0.00006) RY*( 5)Na 1 s( 24.09%)p 1.93( 46.52%)d 1.22( 29.39%) 27. (0.00003) RY*( 6)Na 1 s( 0.00%)p 1.00( 22.76%)d 3.39( 77.24%) 28. (0.00003) RY*( 7)Na 1 s( 33.79%)p 1.04( 35.24%)d 0.92( 30.97%) 29. (0.00000) RY*( 8)Na 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 30. (0.00000) RY*( 9)Na 1 s( 52.09%)p 0.60( 31.42%)d 0.32( 16.50%) 31. (0.00000) RY*(10)Na 1 s( 0.00%)p 1.00( 98.86%)d 0.01( 1.14%) 32. (0.00000) RY*(11)Na 1 s( 0.00%)p 1.00( 98.79%)d 0.01( 1.21%) 33. (0.00000) RY*(12)Na 1 s( 0.49%)p99.99( 99.21%)d 0.62( 0.30%) 34. (0.00000) RY*(13)Na 1 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 35. (0.00000) RY*(14)Na 1 s( 64.69%)p 0.07( 4.78%)d 0.47( 30.53%) 36. (0.00000) RY*(15)Na 1 s( 99.96%)p 0.00( 0.04%)d 0.00( 0.00%) 37. (0.00000) RY*(16)Na 1 s( 3.39%)p 4.88( 16.55%)d23.64( 80.06%) 38. (0.00000) RY*(17)Na 1 s( 0.00%)p 1.00( 78.05%)d 0.28( 21.95%) 39. (0.01583) RY*( 1) N 2 s( 0.00%)p 1.00( 92.38%)d 0.08( 7.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1121 0.9541 -0.0311 0.0000 0.0000 0.0000 0.0000 0.0000 0.2760 0.0000 0.0000 40. (0.01285) RY*( 2) N 2 s( 69.87%)p 0.03( 2.23%)d 0.40( 27.90%) 0.0000 -0.0580 0.8339 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1180 0.0848 -0.0339 0.0000 0.0000 0.0000 -0.2944 -0.4386 41. (0.00633) RY*( 3) N 2 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 0.0000 0.0000 0.0000 0.0000 -0.0439 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 0.0015 0.0000 0.0000 0.0000 42. (0.00299) RY*( 4) N 2 s( 4.38%)p16.98( 74.42%)d 4.84( 21.20%) 0.0000 -0.0637 0.1948 0.0424 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0128 0.8610 -0.0525 0.0000 0.0000 0.0000 0.2821 0.3639 43. (0.00104) RY*( 5) N 2 s( 0.00%)p 1.00( 16.79%)d 4.96( 83.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0216 -0.2560 0.3192 0.0000 0.0000 0.0000 0.0000 0.0000 0.9122 0.0000 0.0000 44. (0.00002) RY*( 6) N 2 s( 13.52%)p 0.94( 12.64%)d 5.46( 73.85%) 45. (0.00003) RY*( 7) N 2 s( 6.85%)p 7.91( 54.20%)d 5.69( 38.95%) 46. (0.00000) RY*( 8) N 2 s( 8.31%)p 6.90( 57.40%)d 4.12( 34.28%) 47. (0.00000) RY*( 9) N 2 s( 0.00%)p 1.00(100.00%) 48. (0.00000) RY*(10) N 2 s( 0.00%)p 1.00( 0.13%)d99.99( 99.87%) 49. (0.00000) RY*(11) N 2 s( 95.76%)p 0.01( 0.53%)d 0.04( 3.72%) 50. (0.00000) RY*(12) N 2 s( 0.00%)p 1.00( 91.09%)d 0.10( 8.91%) 51. (0.00000) RY*(13) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 52. (0.00442) RY*( 1) O 3 s( 0.22%)p99.99( 96.31%)d15.70( 3.47%) 0.0000 -0.0048 0.0467 0.0034 0.0000 0.0000 0.0000 0.0017 0.4410 0.0168 -0.0147 0.8763 0.0168 0.0000 0.0000 0.0764 -0.0957 -0.1404 53. (0.00184) RY*( 2) O 3 s( 0.00%)p 1.00( 95.25%)d 0.05( 4.75%) 0.0000 0.0000 0.0000 0.0000 0.0179 0.9757 0.0092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2117 -0.0523 0.0000 0.0000 0.0000 54. (0.00164) RY*( 3) O 3 s( 61.13%)p 0.56( 34.54%)d 0.07( 4.33%) 0.0000 -0.0135 0.7817 0.0072 0.0000 0.0000 0.0000 0.0419 0.4569 -0.1965 -0.0224 -0.2937 0.0974 0.0000 0.0000 0.2058 -0.0068 -0.0300 55. (0.00004) RY*( 4) O 3 s( 2.88%)p14.45( 41.68%)d19.23( 55.44%) 56. (0.00000) RY*( 5) O 3 s( 99.93%)p 0.00( 0.02%)d 0.00( 0.05%) 57. (0.00000) RY*( 6) O 3 s( 5.04%)p17.61( 88.68%)d 1.25( 6.28%) 58. (0.00000) RY*( 7) O 3 s( 29.28%)p 0.99( 29.12%)d 1.42( 41.60%) 59. (0.00000) RY*( 8) O 3 s( 0.90%)p99.99( 98.14%)d 1.06( 0.96%) 60. (0.00000) RY*( 9) O 3 s( 0.00%)p 1.00( 4.59%)d20.81( 95.41%) 61. (0.00000) RY*(10) O 3 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 62. (0.00000) RY*(11) O 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 63. (0.00000) RY*(12) O 3 s( 0.44%)p20.11( 8.88%)d99.99( 90.68%) 64. (0.00000) RY*(13) O 3 s( 0.00%)p 1.00( 3.01%)d32.23( 96.99%) 65. (0.00442) RY*( 1) O 4 s( 0.22%)p99.99( 96.31%)d15.70( 3.47%) 0.0000 -0.0048 0.0467 0.0034 0.0000 0.0000 0.0000 -0.0017 -0.4410 -0.0168 -0.0147 0.8763 0.0168 0.0000 0.0000 -0.0764 -0.0957 -0.1404 66. (0.00164) RY*( 2) O 4 s( 61.13%)p 0.56( 34.54%)d 0.07( 4.33%) 0.0000 -0.0135 0.7817 0.0072 0.0000 0.0000 0.0000 -0.0419 -0.4569 0.1965 -0.0224 -0.2937 0.0974 0.0000 0.0000 -0.2058 -0.0068 -0.0300 67. (0.00161) RY*( 3) O 4 s( 0.00%)p 1.00( 95.23%)d 0.05( 4.77%) 0.0000 0.0000 0.0000 0.0000 0.0053 0.9758 0.0093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2120 -0.0525 0.0000 0.0000 0.0000 68. (0.00004) RY*( 4) O 4 s( 2.88%)p14.45( 41.68%)d19.23( 55.44%) 69. (0.00000) RY*( 5) O 4 s( 29.56%)p 1.01( 29.95%)d 1.37( 40.49%) 70. (0.00000) RY*( 6) O 4 s( 4.81%)p18.39( 88.54%)d 1.38( 6.65%) 71. (0.00000) RY*( 7) O 4 s( 99.93%)p 0.00( 0.03%)d 0.00( 0.05%) 72. (0.00000) RY*( 8) O 4 s( 0.93%)p99.99( 97.97%)d 1.17( 1.10%) 73. (0.00000) RY*( 9) O 4 s( 0.00%)p 1.00( 4.59%)d20.80( 95.41%) 74. (0.00000) RY*(10) O 4 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 75. (0.00000) RY*(11) O 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 76. (0.00000) RY*(12) O 4 s( 0.27%)p32.18( 8.69%)d99.99( 91.04%) 77. (0.00001) RY*(13) O 4 s( 0.09%)p28.16( 2.67%)d99.99( 97.23%) 78. (0.52210) BD*( 1) N 2 - O 3 ( 64.17%) 0.8010* N 2 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.9980 0.0262 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0440 -0.0362 0.0000 0.0000 0.0000 ( 35.83%) -0.5986* O 3 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0108 -0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0303 0.0177 0.0000 0.0000 0.0000 79. (0.05742) BD*( 2) N 2 - O 3 ( 54.34%) 0.7372* N 2 s( 27.41%)p 2.64( 72.41%)d 0.01( 0.18%) 0.0002 0.5153 0.0927 -0.0004 0.0000 0.0000 0.0000 0.7025 -0.0722 -0.0020 -0.4737 0.0311 0.0026 0.0000 0.0000 -0.0362 -0.0219 0.0011 ( 45.66%) -0.6757* O 3 s( 25.91%)p 2.85( 73.95%)d 0.01( 0.14%) 0.0001 0.5070 0.0447 -0.0001 0.0000 0.0000 0.0000 -0.7511 0.0340 0.0017 0.4172 -0.0098 -0.0001 0.0000 0.0000 -0.0278 -0.0247 -0.0077 80. (0.05742) BD*( 1) N 2 - O 4 ( 54.34%) 0.7372* N 2 s( 27.41%)p 2.64( 72.41%)d 0.01( 0.18%) 0.0002 0.5153 0.0927 -0.0004 0.0000 0.0000 0.0000 -0.7025 0.0722 0.0020 -0.4737 0.0311 0.0026 0.0000 0.0000 0.0362 -0.0219 0.0011 ( 45.66%) -0.6757* O 4 s( 25.91%)p 2.85( 73.95%)d 0.01( 0.14%) 0.0001 0.5070 0.0447 -0.0001 0.0000 0.0000 0.0000 0.7511 -0.0340 -0.0017 0.4172 -0.0098 -0.0001 0.0000 0.0000 0.0278 -0.0247 -0.0077 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 2 - O 3 119.4 90.0 90.0 0.0 90.0 90.0 0.0 90.0 2. BD ( 2) N 2 - O 3 119.4 90.0 125.0 90.0 5.6 -- -- -- 3. BD ( 1) N 2 - O 4 119.4 270.0 125.0 270.0 5.6 -- -- -- 16. LP ( 1) N 2 -- -- 0.0 0.0 -- -- -- -- 17. LP ( 1) O 3 -- -- 125.3 90.0 -- -- -- -- 18. LP ( 2) O 3 -- -- 30.5 90.0 -- -- -- -- 19. LP ( 1) O 4 -- -- 125.3 270.0 -- -- -- -- 20. LP ( 2) O 4 -- -- 30.5 270.0 -- -- -- -- 21. LP ( 3) O 4 -- -- 90.0 0.0 -- -- -- -- 78. BD*( 1) N 2 - O 3 119.4 90.0 90.0 0.0 90.0 90.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 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 12. LP*( 1)Na 1 / 14. LP*( 3)Na 1 3.27 0.09 0.053 12. LP*( 1)Na 1 / 26. RY*( 5)Na 1 0.63 0.89 0.076 from unit 1 to unit 2 5. CR ( 2)Na 1 / 42. RY*( 4) N 2 0.21 3.72 0.025 5. CR ( 2)Na 1 / 79. BD*( 2) N 2 - O 3 0.21 3.01 0.023 5. CR ( 2)Na 1 / 80. BD*( 1) N 2 - O 4 0.21 3.01 0.023 6. CR ( 3)Na 1 / 78. BD*( 1) N 2 - O 3 0.07 1.15 0.009 7. CR ( 4)Na 1 / 79. BD*( 2) N 2 - O 3 0.05 1.71 0.009 7. CR ( 4)Na 1 / 80. BD*( 1) N 2 - O 4 0.05 1.71 0.009 8. CR ( 5)Na 1 / 45. RY*( 7) N 2 0.06 4.19 0.015 8. CR ( 5)Na 1 / 79. BD*( 2) N 2 - O 3 0.12 1.70 0.013 8. CR ( 5)Na 1 / 80. BD*( 1) N 2 - O 4 0.12 1.70 0.013 12. LP*( 1)Na 1 / 45. RY*( 7) N 2 0.13 3.03 0.064 12. LP*( 1)Na 1 / 54. RY*( 3) O 3 0.06 1.63 0.030 12. LP*( 1)Na 1 / 66. RY*( 2) O 4 0.06 1.63 0.030 from unit 2 to unit 1 1. BD ( 1) N 2 - O 3 / 24. RY*( 3)Na 1 0.10 0.48 0.006 2. BD ( 2) N 2 - O 3 / 13. LP*( 2)Na 1 0.33 0.99 0.016 2. BD ( 2) N 2 - O 3 / 14. LP*( 3)Na 1 0.16 1.02 0.012 2. BD ( 2) N 2 - O 3 / 23. RY*( 2)Na 1 0.05 1.59 0.008 3. BD ( 1) N 2 - O 4 / 13. LP*( 2)Na 1 0.33 0.99 0.016 3. BD ( 1) N 2 - O 4 / 14. LP*( 3)Na 1 0.16 1.02 0.012 3. BD ( 1) N 2 - O 4 / 23. RY*( 2)Na 1 0.05 1.59 0.008 9. CR ( 1) N 2 / 12. LP*( 1)Na 1 0.60 14.25 0.086 9. CR ( 1) N 2 / 14. LP*( 3)Na 1 0.25 14.33 0.053 10. CR ( 1) O 3 / 12. LP*( 1)Na 1 0.10 18.84 0.040 10. CR ( 1) O 3 / 14. LP*( 3)Na 1 0.08 18.93 0.034 11. CR ( 1) O 4 / 12. LP*( 1)Na 1 0.10 18.84 0.040 11. CR ( 1) O 4 / 14. LP*( 3)Na 1 0.08 18.93 0.034 16. LP ( 1) N 2 / 12. LP*( 1)Na 1 8.05 0.44 0.054 16. LP ( 1) N 2 / 14. LP*( 3)Na 1 0.23 0.52 0.010 16. LP ( 1) N 2 / 15. LP*( 4)Na 1 0.26 0.63 0.012 16. LP ( 1) N 2 / 26. RY*( 5)Na 1 0.19 1.33 0.015 17. LP ( 1) O 3 / 12. LP*( 1)Na 1 0.81 0.69 0.022 17. LP ( 1) O 3 / 14. LP*( 3)Na 1 0.46 0.77 0.017 17. LP ( 1) O 3 / 23. RY*( 2)Na 1 0.07 1.34 0.009 18. LP ( 2) O 3 / 12. LP*( 1)Na 1 0.26 0.19 0.006 18. LP ( 2) O 3 / 13. LP*( 2)Na 1 0.54 0.25 0.011 18. LP ( 2) O 3 / 23. RY*( 2)Na 1 0.08 0.84 0.007 19. LP ( 1) O 4 / 12. LP*( 1)Na 1 0.81 0.69 0.022 19. LP ( 1) O 4 / 14. LP*( 3)Na 1 0.46 0.77 0.017 19. LP ( 1) O 4 / 23. RY*( 2)Na 1 0.07 1.34 0.009 20. LP ( 2) O 4 / 12. LP*( 1)Na 1 0.26 0.19 0.006 20. LP ( 2) O 4 / 13. LP*( 2)Na 1 0.54 0.25 0.011 20. LP ( 2) O 4 / 23. RY*( 2)Na 1 0.08 0.84 0.007 21. LP ( 3) O 4 / 31. RY*( 10)Na 1 0.06 0.32 0.004 78. BD*( 1) N 2 - O 3 / 24. RY*( 3)Na 1 0.29 0.16 0.012 78. BD*( 1) N 2 - O 3 / 31. RY*( 10)Na 1 0.09 0.16 0.007 within unit 2 1. BD ( 1) N 2 - O 3 / 21. LP ( 3) O 4 12.45 0.15 0.076 1. BD ( 1) N 2 - O 3 / 67. RY*( 3) O 4 1.32 1.33 0.037 1. BD ( 1) N 2 - O 3 / 78. BD*( 1) N 2 - O 3 5.37 0.32 0.043 2. BD ( 2) N 2 - O 3 / 65. RY*( 1) O 4 1.00 1.94 0.039 3. BD ( 1) N 2 - O 4 / 52. RY*( 1) O 3 1.00 1.94 0.039 10. CR ( 1) O 3 / 39. RY*( 1) N 2 2.61 19.72 0.203 10. CR ( 1) O 3 / 40. RY*( 2) N 2 0.62 20.19 0.100 10. CR ( 1) O 3 / 42. RY*( 4) N 2 0.62 20.09 0.100 11. CR ( 1) O 4 / 39. RY*( 1) N 2 2.61 19.72 0.203 11. CR ( 1) O 4 / 40. RY*( 2) N 2 0.62 20.19 0.100 11. CR ( 1) O 4 / 42. RY*( 4) N 2 0.62 20.09 0.100 16. LP ( 1) N 2 / 52. RY*( 1) O 3 2.00 1.44 0.049 16. LP ( 1) N 2 / 65. RY*( 1) O 4 2.00 1.44 0.049 17. LP ( 1) O 3 / 39. RY*( 1) N 2 3.34 1.57 0.065 17. LP ( 1) O 3 / 40. RY*( 2) N 2 0.82 2.03 0.036 17. LP ( 1) O 3 / 42. RY*( 4) N 2 1.14 1.94 0.042 17. LP ( 1) O 3 / 80. BD*( 1) N 2 - O 4 1.11 1.23 0.033 18. LP ( 2) O 3 / 39. RY*( 1) N 2 1.19 1.07 0.032 18. LP ( 2) O 3 / 40. RY*( 2) N 2 2.83 1.54 0.060 18. LP ( 2) O 3 / 42. RY*( 4) N 2 1.28 1.44 0.039 18. LP ( 2) O 3 / 80. BD*( 1) N 2 - O 4 19.71 0.74 0.109 19. LP ( 1) O 4 / 39. RY*( 1) N 2 3.34 1.57 0.065 19. LP ( 1) O 4 / 40. RY*( 2) N 2 0.82 2.03 0.036 19. LP ( 1) O 4 / 42. RY*( 4) N 2 1.14 1.94 0.042 19. LP ( 1) O 4 / 79. BD*( 2) N 2 - O 3 1.11 1.23 0.033 20. LP ( 2) O 4 / 39. RY*( 1) N 2 1.19 1.07 0.032 20. LP ( 2) O 4 / 40. RY*( 2) N 2 2.83 1.54 0.060 20. LP ( 2) O 4 / 42. RY*( 4) N 2 1.28 1.44 0.039 20. LP ( 2) O 4 / 79. BD*( 2) N 2 - O 3 19.71 0.74 0.109 21. LP ( 3) O 4 / 41. RY*( 3) N 2 3.07 2.40 0.089 21. LP ( 3) O 4 / 48. RY*( 10) N 2 0.63 2.27 0.039 21. LP ( 3) O 4 / 51. RY*( 13) N 2 0.70 0.90 0.026 21. LP ( 3) O 4 / 67. RY*( 3) O 4 1.05 1.18 0.037 21. LP ( 3) O 4 / 78. BD*( 1) N 2 - O 3 146.18 0.16 0.138 78. BD*( 1) N 2 - O 3 / 41. RY*( 3) N 2 2.52 2.24 0.130 78. BD*( 1) N 2 - O 3 / 48. RY*( 10) N 2 0.72 2.10 0.068 78. BD*( 1) N 2 - O 3 / 51. RY*( 13) N 2 0.90 0.74 0.045 78. BD*( 1) N 2 - O 3 / 53. RY*( 2) O 3 2.61 1.01 0.090 78. BD*( 1) N 2 - O 3 / 60. RY*( 9) O 3 0.62 2.99 0.075 78. BD*( 1) N 2 - O 3 / 67. RY*( 3) O 4 0.94 1.02 0.054 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Na) 4. CR ( 1)Na 1 2.00000 -38.26043 5. CR ( 2)Na 1 1.99955 -2.50517 79(r),80(r),42(r) 6. CR ( 3)Na 1 1.99986 -1.20172 78(r) 7. CR ( 4)Na 1 1.99987 -1.20156 79(r),80(r) 8. CR ( 5)Na 1 1.99906 -1.19625 79(r),80(r),45(r) 12. LP*( 1)Na 1 0.15495 -0.03594 14(g),26(g),45(r),54(r) 66(r) 13. LP*( 2)Na 1 0.02645 0.02080 14. LP*( 3)Na 1 0.00384 0.05100 15. LP*( 4)Na 1 0.00078 0.15771 22. RY*( 1)Na 1 0.00051 0.32127 23. RY*( 2)Na 1 0.00043 0.61577 24. RY*( 3)Na 1 0.00040 0.11125 25. RY*( 4)Na 1 0.00007 0.11765 26. RY*( 5)Na 1 0.00006 0.85481 27. RY*( 6)Na 1 0.00003 0.36506 28. RY*( 7)Na 1 0.00003 0.87194 29. RY*( 8)Na 1 0.00000 4.32249 30. RY*( 9)Na 1 0.00000 0.21544 31. RY*( 10)Na 1 0.00000 0.10831 32. RY*( 11)Na 1 0.00000 0.45105 33. RY*( 12)Na 1 0.00000 4.45492 34. RY*( 13)Na 1 0.00000 4.20217 35. RY*( 14)Na 1 0.00000 1.58996 36. RY*( 15)Na 1 0.00000 95.88972 37. RY*( 16)Na 1 0.00000 0.40485 38. RY*( 17)Na 1 0.00000 0.42196 ------------------------------- Total Lewis 9.99834 ( 98.1587%) Valence non-Lewis 0.18602 ( 1.8263%) Rydberg non-Lewis 0.00153 ( 0.0150%) ------------------------------- Total unit 1 10.18588 (100.0000%) Charge unit 1 0.81412 Molecular unit 2 (NO2) 1. BD ( 1) N 2 - O 3 1.99796 -0.36467 21(v),78(g),67(v),24(r) 2. BD ( 2) N 2 - O 3 1.98905 -0.97064 65(v),13(r),14(r),23(r) 3. BD ( 1) N 2 - O 4 1.98905 -0.97064 52(v),13(r),14(r),23(r) 9. CR ( 1) N 2 1.99974 -14.28306 12(r),14(r) 10. CR ( 1) O 3 1.99982 -18.87817 39(v),40(v),42(v),12(r) 14(r) 11. CR ( 1) O 4 1.99982 -18.87817 39(v),40(v),42(v),12(r) 14(r) 16. LP ( 1) N 2 1.91349 -0.47174 12(r),52(v),65(v),15(r) 14(r),26(r) 17. LP ( 1) O 3 1.98332 -0.72307 39(v),42(v),80(v),12(r) 40(v),14(r),23(r) 18. LP ( 2) O 3 1.89874 -0.22749 80(v),40(v),42(v),39(v) 13(r),12(r),23(r) 19. LP ( 1) O 4 1.98332 -0.72307 39(v),42(v),79(v),12(r) 40(v),14(r),23(r) 20. LP ( 2) O 4 1.89874 -0.22749 79(v),40(v),42(v),39(v) 13(r),12(r),23(r) 21. LP ( 3) O 4 1.46936 -0.21100 78(v),41(v),67(g),51(v) 48(v),31(r) 39. RY*( 1) N 2 0.01583 0.84258 40. RY*( 2) N 2 0.01285 1.30923 41. RY*( 3) N 2 0.00633 2.19121 42. RY*( 4) N 2 0.00299 1.21217 43. RY*( 5) N 2 0.00104 3.47884 44. RY*( 6) N 2 0.00002 3.30389 45. RY*( 7) N 2 0.00003 2.99482 46. RY*( 8) N 2 0.00000 3.03837 47. RY*( 9) N 2 0.00000 3.66234 48. RY*( 10) N 2 0.00000 2.05754 49. RY*( 11) N 2 0.00000 33.76663 50. RY*( 12) N 2 0.00000 3.62105 51. RY*( 13) N 2 0.00000 0.68988 52. RY*( 1) O 3 0.00442 0.97193 53. RY*( 2) O 3 0.00184 0.96691 54. RY*( 3) O 3 0.00164 1.59344 55. RY*( 4) O 3 0.00004 2.87961 56. RY*( 5) O 3 0.00000 49.74106 57. RY*( 6) O 3 0.00000 4.81206 58. RY*( 7) O 3 0.00000 1.99610 59. RY*( 8) O 3 0.00000 4.89059 60. RY*( 9) O 3 0.00000 2.94129 61. RY*( 10) O 3 0.00000 2.91936 62. RY*( 11) O 3 0.00000 4.83326 63. RY*( 12) O 3 0.00000 2.93385 64. RY*( 13) O 3 0.00000 2.99232 65. RY*( 1) O 4 0.00442 0.97193 66. RY*( 2) O 4 0.00164 1.59344 67. RY*( 3) O 4 0.00161 0.96800 68. RY*( 4) O 4 0.00004 2.87961 69. RY*( 5) O 4 0.00000 1.97731 70. RY*( 6) O 4 0.00000 4.81167 71. RY*( 7) O 4 0.00000 49.73772 72. RY*( 8) O 4 0.00000 4.89066 73. RY*( 9) O 4 0.00000 2.94137 74. RY*( 10) O 4 0.00000 2.91930 75. RY*( 11) O 4 0.00000 4.83327 76. RY*( 12) O 4 0.00000 2.94363 77. RY*( 13) O 4 0.00001 3.00499 78. BD*( 1) N 2 - O 3 0.52210 -0.04730 21(v),53(g),41(g),67(v) 51(g),48(g),60(g),24(r) 31(r) 79. BD*( 2) N 2 - O 3 0.05742 0.50825 80. BD*( 1) N 2 - O 4 0.05742 0.50825 ------------------------------- Total Lewis 23.12240 ( 97.0954%) Valence non-Lewis 0.63693 ( 2.6746%) Rydberg non-Lewis 0.05478 ( 0.2300%) ------------------------------- Total unit 2 23.81411 (100.0000%) Charge unit 2 -0.81411 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 --- -172.0556 -10.9202 -4.8854 -0.0005 -0.0004 0.0011 Low frequencies --- 12.3866 156.2887 311.2741 ****** 1 imaginary frequencies (negative Signs) ****** 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 B2 B1 A1 Frequencies -- -172.0544 156.2887 311.2741 Red. masses -- 16.5302 14.5020 19.7824 Frc consts -- 0.2883 0.2087 1.1293 IR Inten -- 4.1370 3.6716 23.8919 Atom AN X Y Z X Y Z X Y Z 1 11 0.00 0.37 0.00 0.12 0.00 0.00 0.00 0.00 0.75 2 7 0.00 -0.45 0.00 -0.89 0.00 0.00 0.00 0.00 -0.31 3 8 0.00 -0.07 0.57 0.31 0.00 0.00 0.00 -0.05 -0.41 4 8 0.00 -0.07 -0.57 0.31 0.00 0.00 0.00 0.05 -0.41 4 5 6 A1 A1 B2 Frequencies -- 802.8899 1360.9561 1436.7152 Red. masses -- 15.4886 14.9586 14.7254 Frc consts -- 5.8827 16.3242 17.9085 IR Inten -- 34.1594 304.2034 439.6638 Atom AN X Y Z X Y Z X Y Z 1 11 0.00 0.00 0.06 0.00 0.00 -0.01 0.00 0.02 0.00 2 7 0.00 0.00 -0.52 0.00 0.00 0.72 0.00 0.80 0.00 3 8 0.00 0.58 0.18 0.00 0.38 -0.31 0.00 -0.36 0.23 4 8 0.00 -0.58 0.18 0.00 -0.38 -0.31 0.00 -0.36 -0.23 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 11 and mass 22.98977 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Molecular mass: 68.98267 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 133.68477 390.04603 523.73080 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.64790 0.22206 0.16538 Rotational constants (GHZ): 13.49998 4.62700 3.44593 1 imaginary frequencies ignored. Zero-point vibrational energy 24332.8 (Joules/Mol) 5.81568 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 224.86 447.85 1155.18 1958.11 2067.11 (Kelvin) Zero-point correction= 0.009268 (Hartree/Particle) Thermal correction to Energy= 0.013232 Thermal correction to Enthalpy= 0.014176 Thermal correction to Gibbs Free Energy= -0.017297 Sum of electronic and zero-point Energies= -367.479498 Sum of electronic and thermal Energies= -367.475534 Sum of electronic and thermal Enthalpies= -367.474590 Sum of electronic and thermal Free Energies= -367.506063 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 8.303 10.370 66.241 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.611 Rotational 0.889 2.981 23.439 Vibrational 6.526 4.408 4.191 Vibration 1 0.620 1.896 2.594 Vibration 2 0.700 1.652 1.356 Q Log10(Q) Ln(Q) Total Bot 0.904063D+08 7.956199 18.319824 Total V=0 0.165620D+13 12.219113 28.135547 Vib (Bot) 0.135726D-03 -3.867336 -8.904870 Vib (Bot) 1 0.129500D+01 0.112270 0.258510 Vib (Bot) 2 0.607031D+00 -0.216789 -0.499176 Vib (V=0) 0.248644D+01 0.395578 0.910853 Vib (V=0) 1 0.188817D+01 0.276042 0.635610 Vib (V=0) 2 0.128644D+01 0.109389 0.251878 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.225198D+08 7.352565 16.929907 Rotational 0.295780D+05 4.470969 10.294787 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 11 0.000000000 0.000000000 -0.000031507 2 7 0.000000000 0.000000000 0.000329272 3 8 0.000000000 -0.000201120 -0.000148882 4 8 0.000000000 0.000201120 -0.000148882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329272 RMS 0.000139834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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: X1 Y1 Z1 X2 Y2 X1 0.00040 Y1 0.00000 -0.00422 Z1 0.00000 0.00000 0.05893 X2 -0.00215 0.00000 0.00000 0.00998 Y2 0.00000 0.02437 0.00000 0.00000 0.66112 Z2 0.00000 0.00000 -0.04411 0.00000 0.00000 X3 0.00087 0.00000 0.00000 -0.00391 0.00000 Y3 0.00000 -0.01008 0.00730 0.00000 -0.34275 Z3 0.00000 0.00145 -0.00741 0.00000 0.21773 X4 0.00087 0.00000 0.00000 -0.00391 0.00000 Y4 0.00000 -0.01008 -0.00730 0.00000 -0.34275 Z4 0.00000 -0.00145 -0.00741 0.00000 -0.21773 Z2 X3 Y3 Z3 X4 Z2 0.56420 X3 0.00000 0.00157 Y3 0.18526 0.00000 0.48496 Z3 -0.26004 0.00000 -0.20587 0.19695 X4 0.00000 0.00147 0.00000 0.00000 0.00157 Y4 -0.18526 0.00000 -0.13213 -0.01331 0.00000 Z4 -0.26004 0.00000 0.01331 0.07050 0.00000 Y4 Z4 Y4 0.48496 Z4 0.20587 0.19695 ITU= 0 Eigenvalues --- -0.01887 0.01348 0.07462 0.37800 1.05385 Eigenvalues --- 1.15453 Eigenvalue 1 is -1.89D-02 should be greater than 0.000000 Eigenvector: Z4 Z3 Y1 Y2 Y3 1 -0.55542 0.55542 0.43880 -0.42901 -0.05662 Y4 X2 X3 X4 X1 1 -0.05662 0.00000 0.00000 0.00000 0.00000 Angle between quadratic step and forces= 12.74 degrees. ClnCor: largest displacement from symmetrization is 1.35D-10 for atom 2. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.98D-29 for atom 2. TrRot= 0.000000 0.000000 -0.000009 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 3.35565 -0.00003 0.00000 0.00005 0.00004 3.35569 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 -0.80449 0.00033 0.00000 0.00069 0.00068 -0.80381 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 2.04425 -0.00020 0.00000 -0.00064 -0.00064 2.04361 Z3 -1.95504 -0.00015 0.00000 -0.00035 -0.00036 -1.95540 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -2.04425 0.00020 0.00000 0.00064 0.00064 -2.04361 Z4 -1.95504 -0.00015 0.00000 -0.00035 -0.00036 -1.95540 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000140 0.000300 YES Maximum Displacement 0.000677 0.001800 YES RMS Displacement 0.000358 0.001200 YES Predicted change in Energy=-2.933934D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP20|Freq|RB3LYP|6-311G(d)|N1Na1O2|CHC08|15-Mar-2011|0| |# freq b3lyp/6-311g(d) geom=connectivity pop=(full,nbo)||NaNO2 Freque ncy C2v Symmetry||0,1|Na,0.,0.,1.775732|N,0.,0.,-0.425718|O,0.,1.08177 3,-1.034565|O,0.,-1.081773,-1.034565||Version=IA32W-G09RevB.01|State=1 -A1|HF=-367.4887658|RMSD=6.905e-009|RMSF=1.398e-004|ZeroPoint=0.009267 9|Thermal=0.0132318|Dipole=0.,0.,3.8777512|DipoleDeriv=0.7997389,0.,0. ,0.,0.7594097,0.,0.,0.,0.5022375,-0.3203919,0.,0.0000001,0.,1.768453,0 .,0.,0.,1.6486333,-0.2396735,0.,0.,0.,-1.2639313,0.4185137,0.,0.535096 2,-1.0754354,-0.2396735,0.,0.,0.,-1.2639313,-0.4185137,0.,-0.5350962,- 1.0754354|Polar=19.0491059,0.,36.2505292,0.,0.0000004,63.2031249|PG=C0 2V [C2(N1Na1),SGV(O2)]|NImag=1||0.00039942,0.,-0.00421524,0.,0.,0.0589 2744,-0.00214642,0.,0.,0.00997531,0.,0.02437312,0.,0.,0.66112100,0.,0. ,-0.04411226,0.,0.,0.56420088,0.00087350,0.,0.,-0.00391444,0.,0.,0.001 56691,0.,-0.01007894,0.00730219,0.,-0.34274706,0.18525796,0.,0.4849565 0,0.,0.00145155,-0.00740759,0.,0.21773323,-0.26004431,0.,-0.20587247,0 .19695120,0.00087350,0.,0.,-0.00391444,0.,0.,0.00147404,0.,0.,0.001566 91,0.,-0.01007894,-0.00730219,0.,-0.34274706,-0.18525796,0.,-0.1321305 0,-0.01331231,0.,0.48495650,0.,-0.00145155,-0.00740759,0.,-0.21773323, -0.26004431,0.,0.01331231,0.07050069,0.,0.20587247,0.19695120||0.,0.,0 .00003151,0.,0.,-0.00032927,0.,0.00020112,0.00014888,0.,-0.00020112,0. 00014888|||@ We find comfort among those who agree with us -- growth among those who don't. -- Frank A. Clark Job cpu time: 0 days 0 hours 1 minutes 14.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 15 16:10:25 2011.