Entering Link 1 = C:\G09W\l1.exe PID= 4992. 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 14-Mar-2011 ****************************************** %chk=F:\Computational Lab\Module 2\4. Mini Project\naono_frequency.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; --------------- NaONO Frequency --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Na -0.00007 -1.45476 0. O 1.06818 0.49187 0. N 0. 1.16197 0. O -1.06809 0.49171 0. 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 -0.000069 -1.454763 0.000000 2 8 0 1.068185 0.491868 0.000000 3 7 0 0.000000 1.161967 0.000000 4 8 0 -1.068091 0.491710 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Na 0.000000 2 O 2.220482 0.000000 3 N 2.616730 1.260973 0.000000 4 O 2.220232 2.136276 1.260977 0.000000 Stoichiometry NNaO2 Framework group CS[SG(NNaO2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 -0.000069 -1.454763 0.000000 2 8 0 1.068185 0.491868 0.000000 3 7 0 0.000000 1.161967 0.000000 4 8 0 -1.068091 0.491710 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.8468360 6.7144486 4.5217928 Standard basis: 6-311G(d) (5D, 7F) There are 58 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" 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 120.3727002731 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 58 22 NBsUse= 80 1.00D-06 NBFU= 58 22 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 (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') Virtual (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. 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=7349464. SCF Done: E(RB3LYP) = -367.525953231 A.U. after 11 cycles Convg = 0.5090D-08 -V/T = 2.0025 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 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=7195326. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=5. 15 vectors produced by pass 0 Test12= 7.14D-15 6.67D-09 XBig12= 5.48D+01 6.65D+00. AX will form 15 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 7.14D-15 6.67D-09 XBig12= 2.33D+01 1.59D+00. 12 vectors produced by pass 2 Test12= 7.14D-15 6.67D-09 XBig12= 2.72D-01 1.43D-01. 12 vectors produced by pass 3 Test12= 7.14D-15 6.67D-09 XBig12= 2.98D-02 4.41D-02. 12 vectors produced by pass 4 Test12= 7.14D-15 6.67D-09 XBig12= 3.00D-04 5.18D-03. 11 vectors produced by pass 5 Test12= 7.14D-15 6.67D-09 XBig12= 9.10D-07 2.25D-04. 6 vectors produced by pass 6 Test12= 7.14D-15 6.67D-09 XBig12= 1.06D-09 9.22D-06. 2 vectors produced by pass 7 Test12= 7.14D-15 6.67D-09 XBig12= 1.59D-12 3.04D-07. 1 vectors produced by pass 8 Test12= 7.14D-15 6.67D-09 XBig12= 2.83D-15 1.60D-08. Inverted reduced A of dimension 83 with in-core refinement. Isotropic polarizability for W= 0.000000 28.13 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 (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') Virtual (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -38.47195 -19.10203 -19.10202 -14.42066 -2.23239 Alpha occ. eigenvalues -- -1.17341 -1.17022 -1.16827 -1.13537 -0.96574 Alpha occ. eigenvalues -- -0.58460 -0.45870 -0.43822 -0.43140 -0.27191 Alpha occ. eigenvalues -- -0.25349 -0.21337 Alpha virt. eigenvalues -- -0.06540 -0.02379 0.00274 0.00439 0.02436 Alpha virt. eigenvalues -- 0.04948 0.06368 0.06720 0.11319 0.29927 Alpha virt. eigenvalues -- 0.33950 0.34515 0.35115 0.35259 0.37420 Alpha virt. eigenvalues -- 0.37897 0.39592 0.50437 0.52159 0.64557 Alpha virt. eigenvalues -- 0.64854 0.65601 0.85585 0.87096 0.87784 Alpha virt. eigenvalues -- 0.88649 0.95537 1.04093 1.15531 1.42754 Alpha virt. eigenvalues -- 1.53156 1.80936 1.85277 1.87625 2.01573 Alpha virt. eigenvalues -- 2.36122 2.36907 2.84146 2.86381 2.89105 Alpha virt. eigenvalues -- 2.93030 3.01311 3.09816 3.28025 3.32450 Alpha virt. eigenvalues -- 3.45332 3.66671 3.76140 4.08914 4.37507 Alpha virt. eigenvalues -- 4.40427 4.47857 4.65638 4.83942 4.90117 Alpha virt. eigenvalues -- 4.95091 5.02320 5.41697 6.04452 35.28474 Alpha virt. eigenvalues -- 49.85192 49.89214 96.20434 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -38.47195 -19.10203 -19.10202 -14.42066 -2.23239 1 1 Na 1S 0.37846 0.00000 0.00000 0.00000 -0.09659 2 2S 0.68539 0.00000 0.00000 -0.00001 -0.27550 3 3S 0.00574 0.00000 0.00003 0.00011 0.64727 4 4S -0.00334 -0.00003 -0.00031 -0.00030 0.46253 5 5S 0.00128 0.00022 0.00216 0.00102 0.03974 6 6S -0.00060 -0.00006 -0.00064 0.00007 -0.01793 7 7PX 0.00000 0.00002 0.00000 0.00000 0.00000 8 7PY -0.00016 0.00001 0.00010 0.00005 -0.00765 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 8PX 0.00000 -0.00010 0.00001 0.00000 0.00000 11 8PY 0.00002 -0.00004 -0.00040 -0.00019 -0.01324 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 9PX 0.00000 0.00043 -0.00004 0.00000 0.00000 14 9PY 0.00002 0.00015 0.00151 0.00056 -0.00342 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 10PX 0.00000 0.00029 -0.00003 0.00000 0.00000 17 10PY 0.00030 0.00007 0.00072 0.00102 0.00654 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 11PX 0.00000 -0.00009 0.00001 0.00000 0.00000 20 11PY -0.00010 -0.00002 -0.00017 -0.00015 -0.00197 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 12D 0 -0.00012 -0.00008 -0.00075 -0.00040 -0.00096 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 25 12D+2 -0.00011 -0.00007 -0.00072 -0.00065 -0.00120 26 12D-2 0.00000 0.00065 -0.00007 0.00000 0.00000 27 2 O 1S 0.00000 0.42683 0.34891 -0.00002 -0.00022 28 2S 0.00000 0.36378 0.29738 0.00001 -0.00027 29 2PX -0.00002 -0.00077 -0.00072 -0.00027 -0.00030 30 2PY -0.00002 0.00023 0.00026 0.00021 -0.00039 31 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 3S -0.00001 0.00997 0.00827 0.00007 -0.00057 33 3PX 0.00005 -0.00051 -0.00006 0.00059 0.00044 34 3PY 0.00006 0.00017 -0.00015 -0.00053 0.00018 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4S 0.00017 -0.00598 -0.00631 0.00073 0.00797 37 4PX -0.00025 0.00151 0.00192 -0.00046 -0.00748 38 4PY 0.00010 -0.00043 0.00021 0.00053 0.00060 39 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 5D 0 -0.00001 -0.00005 0.00002 0.00036 -0.00045 41 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 5D+2 0.00003 0.00012 -0.00006 -0.00014 0.00016 44 5D-2 -0.00002 -0.00020 -0.00003 0.00047 0.00008 45 3 N 1S 0.00000 0.00000 0.00001 0.55741 -0.00010 46 2S -0.00001 0.00001 0.00008 0.46619 -0.00022 47 2PX 0.00000 0.00047 -0.00005 0.00000 0.00000 48 2PY -0.00001 -0.00001 -0.00010 -0.00212 -0.00029 49 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 3S 0.00013 -0.00002 -0.00019 0.01300 0.00233 51 3PX 0.00000 -0.00095 0.00010 0.00000 0.00000 52 3PY 0.00001 0.00000 -0.00005 -0.00026 0.00056 53 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 4S -0.00084 0.00053 0.00530 -0.00684 -0.02038 55 4PX 0.00000 0.00253 -0.00025 0.00000 0.00000 56 4PY 0.00039 -0.00022 -0.00218 0.00154 0.00953 57 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 5D 0 0.00005 0.00002 0.00015 -0.00034 0.00064 59 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 61 5D+2 0.00000 -0.00003 -0.00027 0.00034 0.00001 62 5D-2 0.00000 0.00067 -0.00007 0.00000 0.00000 63 4 O 1S 0.00000 -0.34891 0.42683 -0.00002 -0.00022 64 2S 0.00000 -0.29736 0.36379 0.00001 -0.00027 65 2PX 0.00002 -0.00061 0.00086 0.00027 0.00030 66 2PY -0.00002 -0.00017 0.00030 0.00021 -0.00039 67 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 3S -0.00001 -0.00813 0.01009 0.00007 -0.00057 69 3PX -0.00005 -0.00049 0.00016 -0.00059 -0.00044 70 3PY 0.00006 -0.00020 -0.00012 -0.00053 0.00018 71 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4S 0.00017 0.00460 -0.00737 0.00073 0.00797 73 4PX 0.00025 0.00110 -0.00218 0.00046 0.00748 74 4PY 0.00010 0.00047 0.00012 0.00053 0.00060 75 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5D 0 -0.00001 0.00005 0.00001 0.00036 -0.00045 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 0.00003 -0.00013 -0.00003 -0.00014 0.00016 80 5D-2 0.00002 -0.00019 0.00007 -0.00047 -0.00008 6 7 8 9 10 O O O O O Eigenvalues -- -1.17341 -1.17022 -1.16827 -1.13537 -0.96574 1 1 Na 1S -0.00137 0.00000 0.00000 0.00215 0.00000 2 2S -0.00403 0.00000 0.00000 0.00633 0.00000 3 3S 0.01156 0.00000 0.00000 -0.01799 0.00000 4 4S 0.00222 0.00000 0.00000 -0.00670 0.00000 5 5S -0.00500 0.00000 0.00000 -0.00928 0.00000 6 6S 0.00095 0.00000 0.00000 0.00242 0.00000 7 7PX -0.00004 0.00000 0.47347 0.00001 0.02122 8 7PY 0.43703 0.00000 0.00004 -0.18240 -0.00001 9 7PZ 0.00000 0.47351 0.00000 0.00000 0.00000 10 8PX -0.00005 0.00000 0.63374 0.00002 0.02800 11 8PY 0.58456 0.00000 0.00005 -0.24229 -0.00002 12 8PZ 0.00000 0.63458 0.00000 0.00000 0.00000 13 9PX -0.00001 0.00000 0.06445 0.00000 0.00229 14 9PY 0.06083 0.00000 0.00001 -0.03156 0.00000 15 9PZ 0.00000 0.06526 0.00000 0.00000 0.00000 16 10PX 0.00000 0.00000 -0.00788 0.00000 -0.00255 17 10PY -0.01091 0.00000 0.00000 -0.00490 0.00000 18 10PZ 0.00000 -0.00790 0.00000 0.00000 0.00000 19 11PX 0.00000 0.00000 0.00322 0.00000 -0.00066 20 11PY 0.00384 0.00000 0.00000 0.00146 0.00000 21 11PZ 0.00000 0.00323 0.00000 0.00000 0.00000 22 12D 0 0.00197 0.00000 0.00000 0.00284 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 -0.00408 0.00000 0.00000 0.00000 25 12D+2 0.00363 0.00000 0.00000 0.00284 0.00000 26 12D-2 0.00000 0.00000 -0.00406 0.00000 -0.00019 27 2 O 1S -0.02379 0.00000 -0.00282 -0.05904 0.08246 28 2S -0.03793 0.00000 -0.00448 -0.09425 0.13207 29 2PX -0.01923 0.00000 -0.00110 -0.04791 0.03775 30 2PY 0.00476 0.00000 -0.00134 0.02188 -0.02649 31 2PZ 0.00000 0.00061 0.00000 0.00000 0.00000 32 3S 0.10857 0.00000 0.01234 0.27205 -0.38621 33 3PX -0.03023 0.00000 -0.00206 -0.07421 0.05777 34 3PY 0.00719 0.00000 -0.00257 0.03600 -0.03993 35 3PZ 0.00000 0.00085 0.00000 0.00000 0.00000 36 4S 0.06987 0.00000 0.01063 0.17455 -0.29462 37 4PX -0.01304 0.00000 -0.00102 -0.03230 0.03471 38 4PY 0.00004 0.00000 -0.00102 0.00220 -0.01315 39 4PZ 0.00000 0.00097 0.00000 0.00000 0.00000 40 5D 0 -0.00285 0.00000 -0.00041 -0.00608 0.00398 41 5D+1 0.00000 -0.00019 0.00000 0.00000 0.00000 42 5D-1 0.00000 -0.00025 0.00000 0.00000 0.00000 43 5D+2 0.00254 0.00000 -0.00034 0.00730 -0.00202 44 5D-2 -0.00233 0.00000 0.00020 -0.00903 0.00824 45 3 N 1S -0.02833 0.00000 0.00000 -0.07656 0.00000 46 2S -0.04452 0.00000 0.00000 -0.12059 0.00000 47 2PX 0.00000 0.00000 0.00238 0.00001 -0.12273 48 2PY -0.02361 0.00000 0.00000 -0.05987 -0.00001 49 2PZ 0.00000 0.00033 0.00000 0.00000 0.00000 50 3S 0.12709 0.00000 0.00000 0.34771 0.00000 51 3PX 0.00000 0.00000 0.00340 0.00001 -0.18577 52 3PY -0.03761 0.00000 0.00000 -0.09533 -0.00001 53 3PZ 0.00000 0.00025 0.00000 0.00000 0.00000 54 4S 0.04518 0.00000 0.00000 0.12831 0.00000 55 4PX 0.00000 0.00000 -0.00029 0.00000 -0.01880 56 4PY -0.00574 0.00000 0.00000 -0.01547 0.00000 57 4PZ 0.00000 0.00065 0.00000 0.00000 0.00000 58 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0.00000 0.00000 0.29016 75 4PZ 0.18006 0.00000 0.00000 0.00000 0.29383 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 0.00034 77 5D+1 0.00000 0.00100 78 5D-1 0.00000 0.00000 0.00016 79 5D+2 0.00000 0.00000 0.00000 0.00099 80 5D-2 0.00000 0.00000 0.00000 0.00000 0.00099 Gross orbital populations: 1 1 1 Na 1S 0.69943 2 2S 1.28257 3 3S 1.15180 4 4S 0.84780 5 5S 0.26316 6 6S -0.00316 7 7PX 0.78074 8 7PY 0.78228 9 7PZ 0.77689 10 8PX 1.16792 11 8PY 1.16551 12 8PZ 1.16894 13 9PX 0.07094 14 9PY 0.07226 15 9PZ 0.05876 16 10PX 0.01828 17 10PY 0.02031 18 10PZ 0.01013 19 11PX 0.00531 20 11PY 0.00731 21 11PZ 0.00017 22 12D 0 0.00349 23 12D+1 0.00801 24 12D-1 0.01012 25 12D+2 0.00170 26 12D-2 0.02018 27 2 O 1S 1.08401 28 2S 0.90924 29 2PX 0.30749 30 2PY 0.34832 31 2PZ 0.30601 32 3S 1.02727 33 3PX 0.63950 34 3PY 0.71024 35 3PZ 0.62642 36 4S 0.87456 37 4PX 0.43831 38 4PY 0.53893 39 4PZ 0.57469 40 5D 0 0.00204 41 5D+1 0.00337 42 5D-1 0.00073 43 5D+2 0.00437 44 5D-2 0.00554 45 3 N 1S 1.09539 46 2S 0.89610 47 2PX 0.21842 48 2PY 0.31431 49 2PZ 0.17372 50 3S 0.99118 51 3PX 0.52596 52 3PY 0.65793 53 3PZ 0.41099 54 4S 0.70831 55 4PX 0.08222 56 4PY 0.30247 57 4PZ 0.32994 58 5D 0 0.00946 59 5D+1 0.02152 60 5D-1 0.00831 61 5D+2 0.02569 62 5D-2 0.03510 63 4 O 1S 1.08401 64 2S 0.90924 65 2PX 0.30750 66 2PY 0.34830 67 2PZ 0.30602 68 3S 1.02726 69 3PX 0.63953 70 3PY 0.71021 71 3PZ 0.62643 72 4S 0.87456 73 4PX 0.43837 74 4PY 0.53888 75 4PZ 0.57471 76 5D 0 0.00204 77 5D+1 0.00337 78 5D-1 0.00073 79 5D+2 0.00436 80 5D-2 0.00554 Condensed to atoms (all electrons): 1 2 3 4 1 Na 10.215780 0.085915 0.003244 0.085916 2 O 0.085915 8.274683 0.168542 -0.128095 3 N 0.003244 0.168542 6.466714 0.168519 4 O 0.085916 -0.128095 0.168519 8.274745 Mulliken atomic charges: 1 1 Na 0.609146 2 O -0.401044 3 N 0.192982 4 O -0.401084 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Na 0.609146 2 O -0.401044 3 N 0.192982 4 O -0.401084 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Na 0.740434 2 O -0.636807 3 N 0.533221 4 O -0.636847 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Na 0.740434 2 O -0.636807 3 N 0.533221 4 O -0.636847 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 241.8225 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -7.3625 Z= 0.0000 Tot= 7.3625 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.2844 YY= -13.9630 ZZ= -20.5311 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.6916 YY= 6.6298 ZZ= 0.0618 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0012 YYY= -37.2483 ZZZ= 0.0000 XYY= -0.0012 XXY= -8.5339 XXZ= 0.0000 XZZ= -0.0002 YZZ= -5.7295 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -109.6091 YYYY= -113.2832 ZZZZ= -19.1953 XXXY= -0.0052 XXXZ= 0.0000 YYYX= -0.0034 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -39.5165 XXZZ= -20.2253 YYZZ= -23.5492 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0015 N-N= 1.203727002731D+02 E-N=-1.116865153117D+03 KE= 3.666051005779D+02 Symmetry A' KE= 3.461603460164D+02 Symmetry A" KE= 2.044475456153D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -38.471953 56.236094 2 O -19.102032 29.131291 3 O -19.102015 29.132097 4 O -14.420661 22.064090 5 O -2.232390 6.694296 6 O -1.173411 5.373728 7 O -1.170217 5.927554 8 O -1.168266 5.924364 9 O -1.135374 3.104214 10 O -0.965743 2.952919 11 O -0.584604 2.914017 12 O -0.458696 2.511925 13 O -0.438219 1.841490 14 O -0.431396 2.016568 15 O -0.271909 2.453334 16 O -0.253490 2.623127 17 O -0.213371 2.401445 18 V -0.065396 0.461964 19 V -0.023787 1.820735 20 V 0.002739 0.165058 21 V 0.004388 0.802072 22 V 0.024355 0.214651 23 V 0.049477 0.331510 24 V 0.063681 0.454859 25 V 0.067198 0.332379 26 V 0.113187 0.635550 27 V 0.299271 2.934198 28 V 0.339498 2.431563 29 V 0.345146 0.690184 30 V 0.351150 1.095892 31 V 0.352590 0.886238 32 V 0.374204 1.345329 33 V 0.378973 1.388777 34 V 0.395916 1.505473 35 V 0.504373 2.135424 36 V 0.521589 2.097760 37 V 0.645566 1.857085 38 V 0.648535 2.153053 39 V 0.656007 2.154504 40 V 0.855845 2.810434 41 V 0.870965 2.593666 42 V 0.877843 2.327268 43 V 0.886487 2.457686 44 V 0.955368 2.511925 45 V 1.040932 2.820814 46 V 1.155307 2.616752 47 V 1.427544 4.269739 48 V 1.531562 4.430005 49 V 1.809362 3.291985 50 V 1.852769 3.697006 51 V 1.876254 3.304060 52 V 2.015732 8.236230 53 V 2.361218 4.382819 54 V 2.369070 4.154020 55 V 2.841459 4.543972 56 V 2.863806 4.629743 57 V 2.891052 4.708433 58 V 2.930295 4.762148 59 V 3.013106 5.025712 60 V 3.098156 5.462909 61 V 3.280253 6.300287 62 V 3.324496 5.080428 63 V 3.453320 6.884278 64 V 3.666712 5.979306 65 V 3.761397 8.308926 66 V 4.089141 8.549426 67 V 4.375072 10.217862 68 V 4.404267 15.101012 69 V 4.478569 14.674599 70 V 4.656383 15.103431 71 V 4.839421 11.655082 72 V 4.901169 11.703915 73 V 4.950913 11.677196 74 V 5.023204 11.777607 75 V 5.416967 11.957852 76 V 6.044515 11.682724 77 V 35.284740 88.974026 78 V 49.851916 123.738333 79 V 49.892144 123.715864 80 V 96.204339 246.454927 Total kinetic energy from orbitals= 3.666051005779D+02 Exact polarizability: 30.405 0.000 37.605 0.000 0.000 16.376 Approx polarizability: 56.046 0.002 48.371 0.000 0.000 18.841 ******************************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: NaONO Frequency Storage needed: 19682 in NPA, 25882 in NBO ( 33554371 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Na 1 S Cor( 1S) 2.00000 -38.40136 2 Na 1 S Cor( 2S) 1.99994 -2.30003 3 Na 1 S Val( 3S) 0.16927 -0.03634 4 Na 1 S Ryd( 4S) 0.00080 0.17037 5 Na 1 S Ryd( 5S) 0.00004 3.25915 6 Na 1 S Ryd( 6S) 0.00000 94.85744 7 Na 1 px Cor( 2p) 1.99985 -1.16702 8 Na 1 px Val( 3p) 0.00798 0.04892 9 Na 1 px Ryd( 4p) 0.00238 0.21158 10 Na 1 px Ryd( 5p) 0.00003 0.76592 11 Na 1 px Ryd( 6p) 0.00000 4.03214 12 Na 1 py Cor( 2p) 1.99943 -1.16591 13 Na 1 py Val( 3p) 0.02070 0.08337 14 Na 1 py Ryd( 4p) 0.00041 0.30965 15 Na 1 py Ryd( 5p) 0.00011 0.81754 16 Na 1 py Ryd( 6p) 0.00000 4.23924 17 Na 1 pz Cor( 2p) 1.99991 -1.17008 18 Na 1 pz Val( 3p) 0.00137 0.02436 19 Na 1 pz Ryd( 4p) 0.00000 0.14985 20 Na 1 pz Ryd( 5p) 0.00003 0.74718 21 Na 1 pz Ryd( 6p) 0.00000 3.93629 22 Na 1 dxy Ryd( 3d) 0.00059 0.74430 23 Na 1 dxz Ryd( 3d) 0.00104 0.38234 24 Na 1 dyz Ryd( 3d) 0.00084 0.46010 25 Na 1 dx2y2 Ryd( 3d) 0.00020 0.63155 26 Na 1 dz2 Ryd( 3d) 0.00034 0.59784 27 O 2 S Cor( 1S) 1.99984 -18.92120 28 O 2 S Val( 2S) 1.77155 -0.87645 29 O 2 S Ryd( 3S) 0.00267 1.43610 30 O 2 S Ryd( 4S) 0.00000 49.68868 31 O 2 px Val( 2p) 1.51782 -0.25176 32 O 2 px Ryd( 3p) 0.00298 0.85209 33 O 2 px Ryd( 4p) 0.00011 5.07318 34 O 2 py Val( 2p) 1.72778 -0.26309 35 O 2 py Ryd( 3p) 0.00167 0.92737 36 O 2 py Ryd( 4p) 0.00004 5.02675 37 O 2 pz Val( 2p) 1.54264 -0.25236 38 O 2 pz Ryd( 3p) 0.00068 0.86848 39 O 2 pz Ryd( 4p) 0.00000 4.82790 40 O 2 dxy Ryd( 3d) 0.00140 3.40679 41 O 2 dxz Ryd( 3d) 0.00132 2.96630 42 O 2 dyz Ryd( 3d) 0.00020 2.89598 43 O 2 dx2y2 Ryd( 3d) 0.00126 3.14834 44 O 2 dz2 Ryd( 3d) 0.00044 3.07967 45 N 3 S Cor( 1S) 1.99974 -14.28787 46 N 3 S Val( 2S) 1.47297 -0.54507 47 N 3 S Ryd( 3S) 0.01983 0.91554 48 N 3 S Ryd( 4S) 0.00000 35.14414 49 N 3 px Val( 2p) 0.84508 -0.10186 50 N 3 px Ryd( 3p) 0.01756 0.73470 51 N 3 px Ryd( 4p) 0.00011 4.07414 52 N 3 py Val( 2p) 1.37185 -0.19158 53 N 3 py Ryd( 3p) 0.00619 0.72030 54 N 3 py Ryd( 4p) 0.00018 3.71868 55 N 3 pz Val( 2p) 0.90084 -0.19169 56 N 3 pz Ryd( 3p) 0.00048 0.68129 57 N 3 pz Ryd( 4p) 0.00000 3.59054 58 N 3 dxy Ryd( 3d) 0.00385 3.01445 59 N 3 dxz Ryd( 3d) 0.00326 2.16493 60 N 3 dyz Ryd( 3d) 0.00249 2.06156 61 N 3 dx2y2 Ryd( 3d) 0.00386 2.39057 62 N 3 dz2 Ryd( 3d) 0.00155 2.49124 63 O 4 S Cor( 1S) 1.99984 -18.92120 64 O 4 S Val( 2S) 1.77155 -0.87645 65 O 4 S Ryd( 3S) 0.00267 1.43610 66 O 4 S Ryd( 4S) 0.00000 49.68869 67 O 4 px Val( 2p) 1.51791 -0.25177 68 O 4 px Ryd( 3p) 0.00298 0.85210 69 O 4 px Ryd( 4p) 0.00011 5.07314 70 O 4 py Val( 2p) 1.72772 -0.26310 71 O 4 py Ryd( 3p) 0.00167 0.92737 72 O 4 py Ryd( 4p) 0.00004 5.02681 73 O 4 pz Val( 2p) 1.54268 -0.25237 74 O 4 pz Ryd( 3p) 0.00068 0.86848 75 O 4 pz Ryd( 4p) 0.00000 4.82792 76 O 4 dxy Ryd( 3d) 0.00140 3.40689 77 O 4 dxz Ryd( 3d) 0.00132 2.96627 78 O 4 dyz Ryd( 3d) 0.00020 2.89600 79 O 4 dx2y2 Ryd( 3d) 0.00126 3.14823 80 O 4 dz2 Ryd( 3d) 0.00044 3.07967 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 0.79474 9.99913 0.19932 0.00681 10.20526 O 2 -0.57243 1.99984 6.55980 0.01279 8.57243 N 3 0.35016 1.99974 4.59074 0.05936 6.64984 O 4 -0.57248 1.99984 6.55985 0.01279 8.57248 ======================================================================= * Total * 0.00000 15.99854 17.90971 0.09175 34.00000 Natural Population -------------------------------------------------------- Core 15.99854 ( 99.9909% of 16) Valence 17.90971 ( 99.4984% of 18) Natural Minimal Basis 33.90825 ( 99.7302% of 34) Natural Rydberg Basis 0.09175 ( 0.2698% of 34) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Na 1 [core]3S( 0.17)3p( 0.03) O 2 [core]2S( 1.77)2p( 4.79)3p( 0.01) N 3 [core]2S( 1.47)2p( 3.12)3S( 0.02)3p( 0.02)3d( 0.02) O 4 [core]2S( 1.77)2p( 4.79)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 33.21744 0.78256 8 3 0 6 1 2 0.51 2(2) 1.90 33.21740 0.78260 8 3 0 6 1 2 0.51 3(1) 1.80 33.21744 0.78256 8 3 0 6 1 2 0.51 4(2) 1.80 33.21740 0.78260 8 3 0 6 1 2 0.51 5(1) 1.70 33.21744 0.78256 8 3 0 6 1 2 0.51 6(2) 1.70 33.21740 0.78260 8 3 0 6 1 2 0.51 7(1) 1.60 33.21744 0.78256 8 3 0 6 1 2 0.51 8(2) 1.60 33.21740 0.78260 8 3 0 6 1 2 0.51 9(1) 1.50 32.76407 1.23593 8 2 0 7 0 2 0.51 10(2) 1.50 32.76407 1.23593 8 2 0 7 0 2 0.51 11(1) 1.90 33.21744 0.78256 8 3 0 6 1 2 0.51 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 15.99854 ( 99.991% of 16) Valence Lewis 17.21890 ( 95.661% of 18) ================== ============================ Total Lewis 33.21744 ( 97.698% of 34) ----------------------------------------------------- Valence non-Lewis 0.74512 ( 2.192% of 34) Rydberg non-Lewis 0.03744 ( 0.110% of 34) ================== ============================ Total non-Lewis 0.78256 ( 2.302% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99748) BD ( 1) O 2 - N 3 ( 70.73%) 0.8410* O 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0009 -0.0011 0.0000 -0.0306 0.0119 0.0000 0.0000 ( 29.27%) 0.5411* N 3 s( 0.00%)p 1.00( 99.53%)d 0.00( 0.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9974 0.0230 -0.0002 0.0000 0.0445 -0.0524 0.0000 0.0000 2. (1.98856) BD ( 2) O 2 - N 3 ( 56.67%) 0.7528* O 2 s( 24.79%)p 3.03( 75.07%)d 0.01( 0.15%) -0.0001 -0.4964 -0.0380 0.0001 0.7279 -0.0339 -0.0024 -0.4679 0.0273 0.0013 0.0000 0.0000 0.0000 0.0275 0.0000 0.0000 -0.0197 0.0177 ( 43.33%) 0.6582* N 3 s( 24.00%)p 3.16( 75.75%)d 0.01( 0.25%) -0.0003 -0.4830 -0.0816 0.0003 -0.7013 0.0799 0.0025 0.5092 0.0047 -0.0032 0.0000 0.0000 0.0000 0.0435 0.0000 0.0000 -0.0017 0.0245 3. (1.98856) BD ( 1) N 3 - O 4 ( 43.33%) 0.6582* N 3 s( 24.00%)p 3.16( 75.75%)d 0.01( 0.25%) -0.0003 -0.4830 -0.0816 0.0003 0.7012 -0.0799 -0.0025 0.5093 0.0047 -0.0032 0.0000 0.0000 0.0000 -0.0435 0.0000 0.0000 -0.0017 0.0245 ( 56.67%) 0.7528* O 4 s( 24.79%)p 3.03( 75.07%)d 0.01( 0.15%) -0.0001 -0.4964 -0.0380 0.0001 -0.7278 0.0339 0.0024 -0.4680 0.0273 0.0013 0.0000 0.0000 0.0000 -0.0275 0.0000 0.0000 -0.0197 0.0177 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. (1.99994) 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. (1.99985) 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. (1.99943) 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. (1.99991) 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. (1.99984) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99973) CR ( 1) N 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99984) CR ( 1) O 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (0.18568) LP*( 1)Na 1 s( 90.93%)p 0.10( 8.93%)d 0.00( 0.14%) 0.0000 0.0000 0.9536 -0.0027 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.2987 0.0010 0.0089 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0052 -0.0364 13. (0.00860) LP*( 2)Na 1 s( 0.00%)p 1.00( 94.13%)d 0.06( 5.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9594 -0.1434 -0.0182 -0.0051 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2422 0.0000 0.0000 0.0000 0.0000 14. (0.00555) LP*( 3)Na 1 s( 18.95%)p 4.11( 77.86%)d 0.17( 3.19%) 0.0000 0.0000 0.2734 0.3384 0.0174 -0.0005 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 -0.8563 -0.1826 0.1092 -0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1400 0.1109 15. (0.00229) LP*( 4)Na 1 s( 0.00%)p 1.00( 99.20%)d 0.01( 0.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1696 0.9809 0.0282 -0.0160 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0892 0.0000 0.0000 -0.0001 0.0001 16. (1.97578) LP ( 1) O 2 s( 72.07%)p 0.39( 27.92%)d 0.00( 0.01%) -0.0003 0.8489 -0.0087 0.0001 0.5209 -0.0048 0.0044 -0.0886 0.0018 -0.0017 0.0000 0.0000 0.0000 0.0016 0.0000 0.0000 -0.0088 0.0047 17. (1.90204) LP ( 2) O 2 s( 3.27%)p29.61( 96.69%)d 0.01( 0.04%) 0.0000 0.1799 -0.0167 -0.0003 -0.4426 -0.0172 0.0019 -0.8778 -0.0148 -0.0015 0.0000 0.0000 0.0000 0.0137 0.0000 0.0000 0.0152 -0.0042 18. (1.94450) LP ( 1) N 3 s( 53.21%)p 0.88( 46.75%)d 0.00( 0.05%) -0.0002 0.7280 -0.0462 0.0002 -0.0001 0.0000 0.0000 0.6819 0.0492 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0148 0.0154 19. (1.97577) LP ( 1) O 4 s( 72.07%)p 0.39( 27.92%)d 0.00( 0.01%) -0.0003 0.8489 -0.0087 0.0001 -0.5209 0.0048 -0.0044 -0.0886 0.0018 -0.0017 0.0000 0.0000 0.0000 -0.0016 0.0000 0.0000 -0.0088 0.0047 20. (1.90205) LP ( 2) O 4 s( 3.27%)p29.60( 96.69%)d 0.01( 0.04%) 0.0000 0.1800 -0.0167 -0.0003 0.4428 0.0172 -0.0019 -0.8777 -0.0148 -0.0015 0.0000 0.0000 0.0000 -0.0137 0.0000 0.0000 0.0152 -0.0042 21. (1.54415) LP ( 3) O 4 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0053 -0.0013 0.0000 0.0282 0.0112 0.0000 0.0000 22. (0.00220) RY*( 1)Na 1 s( 0.00%)p 1.00( 62.90%)d 0.59( 37.10%) 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 0.7854 -0.0039 0.1099 0.0046 0.0000 -0.0004 0.6091 0.0000 0.0000 23. (0.00104) RY*( 2)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 0.0002 0.0001 0.0001 0.0000 0.0000 1.0000 0.0004 0.0000 0.0000 24. (0.00054) RY*( 3)Na 1 s( 31.41%)p 1.68( 52.84%)d 0.50( 15.75%) 0.0000 0.0000 -0.1073 0.5436 -0.0842 0.0009 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.3355 -0.6351 -0.0931 -0.0621 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.3484 -0.1901 25. (0.00010) RY*( 4)Na 1 s( 0.00%)p 1.00( 26.41%)d 2.79( 73.59%) 26. (0.00006) RY*( 5)Na 1 s( 58.30%)p 0.29( 17.06%)d 0.42( 24.64%) 27. (0.00003) RY*( 6)Na 1 s( 0.00%)p 1.00( 39.12%)d 1.56( 60.88%) 28. (0.00003) RY*( 7)Na 1 s( 7.68%)p 9.38( 71.98%)d 2.65( 20.34%) 29. (0.00000) RY*( 8)Na 1 s( 0.31%)p99.99( 99.50%)d 0.59( 0.18%) 30. (0.00000) RY*( 9)Na 1 s( 0.00%)p 1.00( 80.27%)d 0.25( 19.73%) 31. (0.00000) RY*(10)Na 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 32. (0.00000) RY*(11)Na 1 s( 0.00%)p 1.00( 98.90%)d 0.01( 1.10%) 33. (0.00000) RY*(12)Na 1 s( 0.00%)p 1.00( 99.15%)d 0.01( 0.85%) 34. (0.00000) RY*(13)Na 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 35. (0.00000) RY*(14)Na 1 s( 99.73%)p 0.00( 0.23%)d 0.00( 0.04%) 36. (0.00000) RY*(15)Na 1 s( 54.14%)p 0.66( 35.76%)d 0.19( 10.10%) 37. (0.00000) RY*(16)Na 1 s( 36.43%)p 0.91( 33.00%)d 0.84( 30.58%) 38. (0.00000) RY*(17)Na 1 s( 2.12%)p 1.35( 2.85%)d44.92( 95.04%) 39. (0.00170) RY*( 1) O 2 s( 2.56%)p31.93( 81.65%)d 6.18( 15.79%) 0.0000 -0.0026 0.1596 0.0100 0.0143 0.8063 -0.0708 -0.0243 0.4007 0.0022 0.0000 0.0000 0.0000 0.2180 0.0000 0.0000 0.3321 -0.0109 40. (0.00081) RY*( 2) O 2 s( 0.00%)p 1.00( 86.39%)d 0.16( 13.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0129 0.9289 -0.0297 0.0000 0.3565 -0.0948 0.0000 0.0000 41. (0.00064) RY*( 3) O 2 s( 81.64%)p 0.18( 14.64%)d 0.05( 3.72%) 0.0000 -0.0090 0.9035 -0.0032 0.0247 0.0029 -0.2251 -0.0313 -0.2512 0.1761 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 -0.1918 -0.0213 42. (0.00015) RY*( 4) O 2 s( 0.86%)p75.57( 65.05%)d39.59( 34.08%) 0.0000 0.0179 0.0888 0.0201 -0.0246 -0.5310 -0.2470 0.0277 0.5003 0.2363 0.0000 0.0000 0.0000 0.5249 0.0000 0.0000 0.2486 0.0594 43. (0.00005) RY*( 5) O 2 s( 0.66%)p60.25( 40.00%)d89.37( 59.34%) 44. (0.00000) RY*( 6) O 2 s( 3.98%)p23.18( 92.15%)d 0.97( 3.87%) 45. (0.00000) RY*( 7) O 2 s( 9.76%)p 8.30( 80.99%)d 0.95( 9.25%) 46. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 47. (0.00000) RY*( 9) O 2 s( 0.53%)p45.20( 23.90%)d99.99( 75.57%) 48. (0.00000) RY*(10) O 2 s( 0.00%)p 1.00( 12.93%)d 6.73( 87.07%) 49. (0.00000) RY*(11) O 2 s( 0.00%)p 1.00( 0.80%)d99.99( 99.20%) 50. (0.00000) RY*(12) O 2 s( 99.89%)p 0.00( 0.01%)d 0.00( 0.10%) 51. (0.00000) RY*(13) O 2 s( 0.00%)p 1.00( 1.93%)d50.94( 98.07%) 52. (0.01020) RY*( 1) N 3 s( 57.16%)p 0.16( 9.23%)d 0.59( 33.61%) 0.0000 -0.0338 0.7553 0.0023 0.0000 0.0000 0.0000 0.0980 -0.2824 -0.0543 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.5707 -0.1019 53. (0.00931) RY*( 2) N 3 s( 0.00%)p 1.00( 95.38%)d 0.05( 4.62%) 0.0000 0.0000 0.0000 0.0000 0.1231 0.9658 -0.0765 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2149 0.0000 0.0000 0.0000 0.0000 54. (0.00505) RY*( 3) N 3 s( 0.00%)p 1.00( 0.20%)d99.99( 99.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0444 -0.0010 0.0000 0.0000 0.9990 0.0024 0.0000 0.0000 55. (0.00126) RY*( 4) N 3 s( 27.03%)p 2.26( 61.17%)d 0.44( 11.80%) 0.0000 -0.0409 0.5150 0.0584 0.0000 -0.0001 0.0000 0.0339 0.7441 -0.2383 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.3435 0.0047 56. (0.00098) RY*( 5) N 3 s( 0.00%)p 1.00( 8.37%)d10.95( 91.63%) 0.0000 0.0000 -0.0001 0.0000 0.0371 -0.2016 0.2041 0.0000 -0.0001 0.0001 0.0000 0.0000 0.0000 0.9573 0.0000 0.0000 -0.0001 0.0000 57. (0.00001) RY*( 6) N 3 s( 2.86%)p33.81( 96.87%)d 0.09( 0.27%) 58. (0.00000) RY*( 7) N 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 59. (0.00000) RY*( 8) N 3 s( 0.00%)p 1.00(100.00%) 60. (0.00000) RY*( 9) N 3 s( 0.00%)p 1.00( 96.63%)d 0.03( 3.37%) 61. (0.00000) RY*(10) N 3 s( 99.76%)p 0.00( 0.21%)d 0.00( 0.03%) 62. (0.00000) RY*(11) N 3 s( 0.00%)p 1.00( 0.28%)d99.99( 99.72%) 63. (0.00001) RY*(12) N 3 s( 11.34%)p 2.97( 33.73%)d 4.84( 54.93%) 64. (0.00001) RY*(13) N 3 s( 0.65%)p 0.25( 0.16%)d99.99( 99.19%) 65. (0.00170) RY*( 1) O 4 s( 2.55%)p31.97( 81.66%)d 6.18( 15.79%) 0.0000 -0.0026 0.1595 0.0100 -0.0143 -0.8064 0.0707 -0.0243 0.4006 0.0022 0.0000 0.0000 0.0000 -0.2179 0.0000 0.0000 0.3321 -0.0108 66. (0.00074) RY*( 2) O 4 s( 0.00%)p 1.00( 86.38%)d 0.16( 13.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0062 0.9289 -0.0296 0.0000 -0.3567 -0.0949 0.0000 0.0000 67. (0.00064) RY*( 3) O 4 s( 81.65%)p 0.18( 14.63%)d 0.05( 3.72%) 0.0000 -0.0090 0.9035 -0.0032 -0.0247 -0.0028 0.2251 -0.0313 -0.2510 0.1762 0.0000 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.1917 -0.0213 68. (0.00015) RY*( 4) O 4 s( 0.86%)p75.75( 65.06%)d39.69( 34.09%) 0.0000 0.0179 0.0887 0.0201 0.0246 0.5309 0.2469 0.0277 0.5005 0.2363 0.0000 0.0000 0.0000 -0.5248 0.0000 0.0000 0.2489 0.0594 69. (0.00005) RY*( 5) O 4 s( 0.66%)p60.31( 40.00%)d89.48( 59.34%) 70. (0.00000) RY*( 6) O 4 s( 8.70%)p 9.69( 84.24%)d 0.81( 7.06%) 71. (0.00000) RY*( 7) O 4 s( 99.89%)p 0.00( 0.01%)d 0.00( 0.10%) 72. (0.00000) RY*( 8) O 4 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 73. (0.00000) RY*( 9) O 4 s( 1.85%)p10.62( 19.64%)d42.42( 78.51%) 74. (0.00000) RY*(10) O 4 s( 0.00%)p 1.00( 12.93%)d 6.73( 87.07%) 75. (0.00000) RY*(11) O 4 s( 0.00%)p 1.00( 0.80%)d99.99( 99.20%) 76. (0.00000) RY*(12) O 4 s( 3.71%)p25.09( 93.15%)d 0.84( 3.13%) 77. (0.00000) RY*(13) O 4 s( 0.00%)p 1.00( 1.92%)d51.00( 98.07%) 78. (0.44860) BD*( 1) O 2 - N 3 ( 29.27%) 0.5411* O 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9995 0.0009 0.0011 0.0000 0.0306 -0.0119 0.0000 0.0000 ( 70.73%) -0.8410* N 3 s( 0.00%)p 1.00( 99.53%)d 0.00( 0.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9974 -0.0230 0.0002 0.0000 -0.0445 0.0524 0.0000 0.0000 79. (0.04720) BD*( 2) O 2 - N 3 ( 43.33%) 0.6582* O 2 s( 24.79%)p 3.03( 75.07%)d 0.01( 0.15%) 0.0001 0.4964 0.0380 -0.0001 -0.7279 0.0339 0.0024 0.4679 -0.0273 -0.0013 0.0000 0.0000 0.0000 -0.0275 0.0000 0.0000 0.0197 -0.0177 ( 56.67%) -0.7528* N 3 s( 24.00%)p 3.16( 75.75%)d 0.01( 0.25%) 0.0003 0.4830 0.0816 -0.0003 0.7013 -0.0799 -0.0025 -0.5092 -0.0047 0.0032 0.0000 0.0000 0.0000 -0.0435 0.0000 0.0000 0.0017 -0.0245 80. (0.04720) BD*( 1) N 3 - O 4 ( 56.67%) 0.7528* N 3 s( 24.00%)p 3.16( 75.75%)d 0.01( 0.25%) -0.0003 -0.4830 -0.0816 0.0003 0.7012 -0.0799 -0.0025 0.5093 0.0047 -0.0032 0.0000 0.0000 0.0000 -0.0435 0.0000 0.0000 -0.0017 0.0245 ( 43.33%) -0.6582* O 4 s( 24.79%)p 3.03( 75.07%)d 0.01( 0.15%) -0.0001 -0.4964 -0.0380 0.0001 -0.7278 0.0339 0.0024 -0.4680 0.0273 0.0013 0.0000 0.0000 0.0000 -0.0275 0.0000 0.0000 -0.0197 0.0177 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) O 2 - N 3 90.0 147.9 0.0 0.0 90.0 0.0 0.0 90.0 2. BD ( 2) O 2 - N 3 90.0 147.9 -- -- -- 90.0 320.5 7.4 3. BD ( 1) N 3 - O 4 90.0 212.1 90.0 219.5 7.4 -- -- -- 16. LP ( 1) O 2 -- -- 90.0 350.4 -- -- -- -- 17. LP ( 2) O 2 -- -- 90.0 242.9 -- -- -- -- 18. LP ( 1) N 3 -- -- 90.0 90.0 -- -- -- -- 19. LP ( 1) O 4 -- -- 90.0 189.7 -- -- -- -- 20. LP ( 2) O 4 -- -- 90.0 297.1 -- -- -- -- 21. LP ( 3) O 4 -- -- 0.0 0.0 -- -- -- -- 78. BD*( 1) O 2 - N 3 90.0 147.9 0.0 0.0 90.0 0.0 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 6.59 0.08 0.068 12. LP*( 1)Na 1 / 24. RY*( 3)Na 1 2.08 0.43 0.087 from unit 1 to unit 2 12. LP*( 1)Na 1 / 41. RY*( 3) O 2 0.06 1.66 0.030 12. LP*( 1)Na 1 / 43. RY*( 5) O 2 0.06 2.47 0.036 12. LP*( 1)Na 1 / 67. RY*( 3) O 4 0.06 1.66 0.030 12. LP*( 1)Na 1 / 69. RY*( 5) O 4 0.06 2.47 0.036 12. LP*( 1)Na 1 / 79. BD*( 2) O 2 - N 3 0.15 0.44 0.021 12. LP*( 1)Na 1 / 80. BD*( 1) N 3 - O 4 0.15 0.44 0.021 from unit 2 to unit 1 1. BD ( 1) O 2 - N 3 / 22. RY*( 1)Na 1 0.73 0.60 0.019 1. BD ( 1) O 2 - N 3 / 23. RY*( 2)Na 1 0.09 0.76 0.008 1. BD ( 1) O 2 - N 3 / 27. RY*( 6)Na 1 0.09 0.69 0.007 2. BD ( 2) O 2 - N 3 / 14. LP*( 3)Na 1 0.26 1.05 0.015 2. BD ( 2) O 2 - N 3 / 25. RY*( 4)Na 1 0.09 1.65 0.011 3. BD ( 1) N 3 - O 4 / 14. LP*( 3)Na 1 0.26 1.05 0.015 3. BD ( 1) N 3 - O 4 / 25. RY*( 4)Na 1 0.09 1.65 0.011 9. CR ( 1) O 2 / 12. LP*( 1)Na 1 0.67 18.94 0.105 9. CR ( 1) O 2 / 13. LP*( 2)Na 1 0.12 19.05 0.043 9. CR ( 1) O 2 / 14. LP*( 3)Na 1 0.11 19.02 0.040 9. CR ( 1) O 2 / 24. RY*( 3)Na 1 0.07 19.37 0.033 10. CR ( 1) N 3 / 12. LP*( 1)Na 1 0.45 14.30 0.075 10. CR ( 1) N 3 / 14. LP*( 3)Na 1 0.16 14.39 0.043 10. CR ( 1) N 3 / 24. RY*( 3)Na 1 0.06 14.73 0.026 11. CR ( 1) O 4 / 12. LP*( 1)Na 1 0.67 18.94 0.105 11. CR ( 1) O 4 / 13. LP*( 2)Na 1 0.12 19.05 0.043 11. CR ( 1) O 4 / 14. LP*( 3)Na 1 0.11 19.02 0.040 11. CR ( 1) O 4 / 24. RY*( 3)Na 1 0.07 19.37 0.033 16. LP ( 1) O 2 / 12. LP*( 1)Na 1 4.25 0.75 0.053 16. LP ( 1) O 2 / 13. LP*( 2)Na 1 0.84 0.87 0.024 16. LP ( 1) O 2 / 14. LP*( 3)Na 1 0.66 0.84 0.021 16. LP ( 1) O 2 / 24. RY*( 3)Na 1 0.07 1.18 0.008 16. LP ( 1) O 2 / 26. RY*( 5)Na 1 0.12 2.75 0.016 17. LP ( 2) O 2 / 12. LP*( 1)Na 1 7.11 0.32 0.043 17. LP ( 2) O 2 / 13. LP*( 2)Na 1 1.39 0.44 0.022 17. LP ( 2) O 2 / 15. LP*( 4)Na 1 0.31 0.50 0.011 17. LP ( 2) O 2 / 24. RY*( 3)Na 1 0.82 0.75 0.023 17. LP ( 2) O 2 / 25. RY*( 4)Na 1 0.08 1.00 0.008 18. LP ( 1) N 3 / 12. LP*( 1)Na 1 3.46 0.47 0.037 18. LP ( 1) N 3 / 14. LP*( 3)Na 1 0.89 0.55 0.020 18. LP ( 1) N 3 / 26. RY*( 5)Na 1 0.05 2.47 0.010 18. LP ( 1) N 3 / 29. RY*( 8)Na 1 0.05 4.81 0.014 19. LP ( 1) O 4 / 12. LP*( 1)Na 1 4.25 0.75 0.053 19. LP ( 1) O 4 / 13. LP*( 2)Na 1 0.84 0.87 0.024 19. LP ( 1) O 4 / 14. LP*( 3)Na 1 0.66 0.84 0.021 19. LP ( 1) O 4 / 24. RY*( 3)Na 1 0.07 1.18 0.008 19. LP ( 1) O 4 / 26. RY*( 5)Na 1 0.12 2.75 0.016 20. LP ( 2) O 4 / 12. LP*( 1)Na 1 7.11 0.32 0.043 20. LP ( 2) O 4 / 13. LP*( 2)Na 1 1.39 0.44 0.022 20. LP ( 2) O 4 / 15. LP*( 4)Na 1 0.31 0.50 0.011 20. LP ( 2) O 4 / 24. RY*( 3)Na 1 0.82 0.75 0.023 20. LP ( 2) O 4 / 25. RY*( 4)Na 1 0.08 1.00 0.008 21. LP ( 3) O 4 / 22. RY*( 1)Na 1 1.22 0.47 0.024 21. LP ( 3) O 4 / 23. RY*( 2)Na 1 0.17 0.63 0.011 78. BD*( 1) O 2 - N 3 / 22. RY*( 1)Na 1 0.24 0.28 0.015 within unit 2 1. BD ( 1) O 2 - N 3 / 66. RY*( 2) O 4 0.73 1.51 0.030 1. BD ( 1) O 2 - N 3 / 78. BD*( 1) O 2 - N 3 4.28 0.32 0.037 2. BD ( 2) O 2 - N 3 / 65. RY*( 1) O 4 0.77 2.17 0.037 3. BD ( 1) N 3 - O 4 / 39. RY*( 1) O 2 0.77 2.17 0.037 9. CR ( 1) O 2 / 53. RY*( 2) N 3 2.41 19.78 0.195 9. CR ( 1) O 2 / 55. RY*( 4) N 3 0.59 20.41 0.098 11. CR ( 1) O 4 / 53. RY*( 2) N 3 2.41 19.78 0.195 11. CR ( 1) O 4 / 55. RY*( 4) N 3 0.59 20.41 0.098 16. LP ( 1) O 2 / 53. RY*( 2) N 3 4.05 1.60 0.072 16. LP ( 1) O 2 / 55. RY*( 4) N 3 1.32 2.23 0.049 16. LP ( 1) O 2 / 80. BD*( 1) N 3 - O 4 2.41 1.19 0.048 17. LP ( 2) O 2 / 52. RY*( 1) N 3 3.20 1.63 0.066 17. LP ( 2) O 2 / 80. BD*( 1) N 3 - O 4 13.05 0.76 0.090 18. LP ( 1) N 3 / 39. RY*( 1) O 2 0.91 1.67 0.035 18. LP ( 1) N 3 / 65. RY*( 1) O 4 0.91 1.67 0.035 19. LP ( 1) O 4 / 53. RY*( 2) N 3 4.05 1.60 0.072 19. LP ( 1) O 4 / 55. RY*( 4) N 3 1.32 2.23 0.049 19. LP ( 1) O 4 / 79. BD*( 2) O 2 - N 3 2.41 1.19 0.048 20. LP ( 2) O 4 / 52. RY*( 1) N 3 3.19 1.63 0.066 20. LP ( 2) O 4 / 79. BD*( 2) O 2 - N 3 13.05 0.76 0.090 21. LP ( 3) O 4 / 54. RY*( 3) N 3 2.57 2.41 0.080 21. LP ( 3) O 4 / 58. RY*( 7) N 3 0.77 0.94 0.027 21. LP ( 3) O 4 / 62. RY*( 11) N 3 0.62 2.31 0.038 21. LP ( 3) O 4 / 66. RY*( 2) O 4 0.78 1.39 0.033 21. LP ( 3) O 4 / 78. BD*( 1) O 2 - N 3 121.13 0.19 0.136 78. BD*( 1) O 2 - N 3 / 40. RY*( 2) O 2 1.73 1.19 0.086 78. BD*( 1) O 2 - N 3 / 54. RY*( 3) N 3 1.98 2.22 0.124 78. BD*( 1) O 2 - N 3 / 58. RY*( 7) N 3 1.00 0.75 0.052 78. BD*( 1) O 2 - N 3 / 62. RY*( 11) N 3 0.76 2.12 0.076 78. BD*( 1) O 2 - N 3 / 66. RY*( 2) O 4 0.68 1.20 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 -38.40136 5. CR ( 2)Na 1 1.99994 -2.30003 6. CR ( 3)Na 1 1.99985 -1.16702 7. CR ( 4)Na 1 1.99943 -1.16591 8. CR ( 5)Na 1 1.99991 -1.17008 12. LP*( 1)Na 1 0.18568 0.01385 14(g),24(g),79(r),80(r) 43(r),69(r),41(r),67(r) 13. LP*( 2)Na 1 0.00860 0.13230 14. LP*( 3)Na 1 0.00555 0.09795 15. LP*( 4)Na 1 0.00229 0.19649 22. RY*( 1)Na 1 0.00220 0.21826 23. RY*( 2)Na 1 0.00104 0.38234 24. RY*( 3)Na 1 0.00054 0.44332 25. RY*( 4)Na 1 0.00010 0.69671 26. RY*( 5)Na 1 0.00006 2.01150 27. RY*( 6)Na 1 0.00003 0.30900 28. RY*( 7)Na 1 0.00003 0.76335 29. RY*( 8)Na 1 0.00000 4.35009 30. RY*( 9)Na 1 0.00000 0.73411 31. RY*( 10)Na 1 0.00000 0.14644 32. RY*( 11)Na 1 0.00000 0.75540 33. RY*( 12)Na 1 0.00000 3.88869 34. RY*( 13)Na 1 0.00000 4.04325 35. RY*( 14)Na 1 0.00000 94.62609 36. RY*( 15)Na 1 0.00000 0.50686 37. RY*( 16)Na 1 0.00000 1.59064 38. RY*( 17)Na 1 0.00000 0.52617 ------------------------------- Total Lewis 9.99913 ( 97.9802%) Valence non-Lewis 0.20212 ( 1.9806%) Rydberg non-Lewis 0.00400 ( 0.0392%) ------------------------------- Total unit 1 10.20525 (100.0000%) Charge unit 1 0.79475 Molecular unit 2 (NO2) 1. BD ( 1) O 2 - N 3 1.99748 -0.37820 78(g),66(v),22(r),23(r) 27(r) 2. BD ( 2) O 2 - N 3 1.98856 -0.95536 65(v),14(r),25(r) 3. BD ( 1) N 3 - O 4 1.98856 -0.95535 39(v),14(r),25(r) 9. CR ( 1) O 2 1.99984 -18.92188 53(v),12(r),55(v),13(r) 14(r),24(r) 10. CR ( 1) N 3 1.99973 -14.28776 12(r),14(r),24(r) 11. CR ( 1) O 4 1.99984 -18.92188 53(v),12(r),55(v),13(r) 14(r),24(r) 16. LP ( 1) O 2 1.97578 -0.74004 12(r),53(v),80(v),55(v) 13(r),14(r),26(r),24(r) 17. LP ( 2) O 2 1.90204 -0.30402 80(v),12(r),52(v),13(r) 24(r),15(r),25(r) 18. LP ( 1) N 3 1.94450 -0.45650 12(r),39(v),65(v),14(r) 29(r),26(r) 19. LP ( 1) O 4 1.97577 -0.74003 12(r),53(v),79(v),55(v) 13(r),14(r),26(r),24(r) 20. LP ( 2) O 4 1.90205 -0.30404 79(v),12(r),52(v),13(r) 24(r),15(r),25(r) 21. LP ( 3) O 4 1.54415 -0.25254 78(v),54(v),22(r),66(g) 58(v),62(v),23(r) 39. RY*( 1) O 2 0.00170 1.21712 40. RY*( 2) O 2 0.00081 1.13208 41. RY*( 3) O 2 0.00064 1.67291 42. RY*( 4) O 2 0.00015 2.21812 43. RY*( 5) O 2 0.00005 2.48306 44. RY*( 6) O 2 0.00000 4.68241 45. RY*( 7) O 2 0.00000 4.60644 46. RY*( 8) O 2 0.00000 4.81367 47. RY*( 9) O 2 0.00000 3.11164 48. RY*( 10) O 2 0.00000 2.73323 49. RY*( 11) O 2 0.00000 2.87935 50. RY*( 12) O 2 0.00000 49.62127 51. RY*( 13) O 2 0.00000 3.01183 52. RY*( 1) N 3 0.01020 1.32395 53. RY*( 2) N 3 0.00931 0.86302 54. RY*( 3) N 3 0.00505 2.16026 55. RY*( 4) N 3 0.00126 1.48541 56. RY*( 5) N 3 0.00098 3.28834 57. RY*( 6) N 3 0.00001 3.33891 58. RY*( 7) N 3 0.00000 0.68377 59. RY*( 8) N 3 0.00000 3.59054 60. RY*( 9) N 3 0.00000 3.64291 61. RY*( 10) N 3 0.00000 35.08151 62. RY*( 11) N 3 0.00000 2.06107 63. RY*( 12) N 3 0.00001 1.67859 64. RY*( 13) N 3 0.00001 2.45791 65. RY*( 1) O 4 0.00170 1.21703 66. RY*( 2) O 4 0.00074 1.13254 67. RY*( 3) O 4 0.00064 1.67289 68. RY*( 4) O 4 0.00015 2.21792 69. RY*( 5) O 4 0.00005 2.48298 70. RY*( 6) O 4 0.00000 4.69158 71. RY*( 7) O 4 0.00000 49.62114 72. RY*( 8) O 4 0.00000 4.81370 73. RY*( 9) O 4 0.00000 2.98343 74. RY*( 10) O 4 0.00000 2.73326 75. RY*( 11) O 4 0.00000 2.87935 76. RY*( 12) O 4 0.00000 4.72612 77. RY*( 13) O 4 0.00000 3.01172 78. BD*( 1) O 2 - N 3 0.44860 -0.06284 54(g),40(g),58(g),62(g) 66(v),22(r) 79. BD*( 2) O 2 - N 3 0.04720 0.45352 80. BD*( 1) N 3 - O 4 0.04720 0.45351 ------------------------------- Total Lewis 23.21831 ( 97.5775%) Valence non-Lewis 0.54300 ( 2.2820%) Rydberg non-Lewis 0.03343 ( 0.1405%) ------------------------------- Total unit 2 23.79474 (100.0000%) Charge unit 2 -0.79474 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 --- -8.3286 -7.3355 -0.0014 -0.0009 0.0005 12.0890 Low frequencies --- 236.9421 280.4229 332.0055 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 A" A' A' Frequencies -- 236.9372 280.4228 332.0055 Red. masses -- 15.0250 17.2730 19.6850 Frc consts -- 0.4970 0.8003 1.2784 IR Inten -- 20.5374 3.5816 33.5009 Atom AN X Y Z X Y Z X Y Z 1 11 0.00 0.00 0.16 0.43 0.00 0.00 0.00 0.75 0.00 2 8 0.00 0.00 -0.45 -0.30 -0.56 0.00 0.04 -0.37 0.00 3 7 0.00 0.00 0.76 -0.01 0.00 0.00 0.00 -0.38 0.00 4 8 0.00 0.00 -0.45 -0.30 0.56 0.00 -0.04 -0.38 0.00 4 5 6 A' A' A' Frequencies -- 845.5542 1291.4315 1316.4508 Red. masses -- 15.6042 14.6980 14.9077 Frc consts -- 6.5732 14.4428 15.2220 IR Inten -- 0.0000 557.9237 7.6854 Atom AN X Y Z X Y Z X Y Z 1 11 0.00 -0.03 0.00 0.02 0.00 0.00 0.00 0.01 0.00 2 8 0.59 0.22 0.00 -0.37 0.20 0.00 -0.36 0.31 0.00 3 7 0.00 -0.45 0.00 0.81 0.00 0.00 0.00 -0.74 0.00 4 8 -0.59 0.22 0.00 -0.37 -0.20 0.00 0.36 0.31 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 11 and mass 22.98977 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 7 and mass 14.00307 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 -- 130.33600 268.78472 399.12072 X 0.00015 1.00000 0.00000 Y 1.00000 -0.00015 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.66454 0.32224 0.21701 Rotational constants (GHZ): 13.84684 6.71445 4.52179 Zero-point vibrational energy 25736.5 (Joules/Mol) 6.15116 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 340.90 403.47 477.68 1216.56 1858.08 (Kelvin) 1894.08 Zero-point correction= 0.009803 (Hartree/Particle) Thermal correction to Energy= 0.014055 Thermal correction to Enthalpy= 0.014999 Thermal correction to Gibbs Free Energy= -0.017118 Sum of electronic and zero-point Energies= -367.516151 Sum of electronic and thermal Energies= -367.511898 Sum of electronic and thermal Enthalpies= -367.510954 Sum of electronic and thermal Free Energies= -367.543071 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 8.820 11.938 67.596 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.611 Rotational 0.889 2.981 24.151 Vibrational 7.042 5.977 4.834 Vibration 1 0.656 1.784 1.826 Vibration 2 0.680 1.710 1.531 Vibration 3 0.714 1.612 1.250 Q Log10(Q) Ln(Q) Total Bot 0.747494D+08 7.873608 18.129652 Total V=0 0.241233D+13 12.382437 28.511615 Vib (Bot) 0.784169D-04 -4.105590 -9.453471 Vib (Bot) 1 0.828714D+00 -0.081596 -0.187881 Vib (Bot) 2 0.685461D+00 -0.164017 -0.377663 Vib (Bot) 3 0.562085D+00 -0.250198 -0.576102 Vib (V=0) 0.253069D+01 0.403239 0.928492 Vib (V=0) 1 0.146787D+01 0.166687 0.383810 Vib (V=0) 2 0.134844D+01 0.129833 0.298951 Vib (V=0) 3 0.125229D+01 0.097705 0.224974 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.225198D+08 7.352565 16.929907 Rotational 0.423285D+05 4.626633 10.653216 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 11 0.000008483 0.000049983 0.000000000 2 8 -0.000088218 0.000125833 0.000000000 3 7 0.000007499 -0.000312372 0.000000000 4 8 0.000072237 0.000136556 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312372 RMS 0.000110937 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 0.01747 Y1 -0.00002 0.06505 Z1 0.00000 0.00000 0.00177 X2 -0.01905 -0.01702 0.00000 0.45269 Y2 -0.00944 -0.01945 0.00000 -0.14199 0.19617 Z2 0.00000 0.00000 -0.00358 0.00000 0.00000 X3 0.02064 0.00000 0.00000 -0.28504 0.15345 Y3 0.00000 -0.02610 0.00000 0.15701 -0.25959 Z3 0.00000 0.00000 0.00539 0.00000 0.00000 X4 -0.01906 0.01704 0.00000 -0.14860 -0.00203 Y4 0.00946 -0.01949 0.00000 0.00200 0.08288 Z4 0.00000 0.00000 -0.00358 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.00721 X3 0.00000 0.54939 Y3 0.00000 0.00000 0.54533 Z3 -0.01075 0.00000 0.00000 0.01610 X4 0.00000 -0.28499 -0.15702 0.00000 0.45264 Y4 0.00000 -0.15346 -0.25963 0.00000 0.14200 Z4 0.00712 0.00000 0.00000 -0.01075 0.00000 Y4 Z4 Y4 0.19624 Z4 0.00000 0.00720 ITU= 0 Eigenvalues --- 0.03217 0.05240 0.08456 0.42226 0.93062 Eigenvalues --- 0.98278 Angle between quadratic step and forces= 51.18 degrees. ClnCor: largest displacement from symmetrization is 4.59D-11 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.33D-15 for atom 1. TrRot= 0.000007 0.000032 0.000000 0.000002 0.000000 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.00013 0.00001 0.00000 0.00014 0.00016 0.00003 Y1 -2.74910 0.00005 0.00000 0.00053 0.00056 -2.74854 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 2.01858 -0.00009 0.00000 -0.00005 -0.00005 2.01853 Y2 0.92950 0.00013 0.00000 -0.00018 -0.00014 0.92936 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 Y3 2.19580 -0.00031 0.00000 -0.00059 -0.00056 2.19524 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -2.01840 0.00007 0.00000 -0.00011 -0.00011 -2.01851 Y4 0.92920 0.00014 0.00000 0.00012 0.00014 0.92934 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000312 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.000562 0.001800 YES RMS Displacement 0.000243 0.001200 YES Predicted change in Energy=-1.015879D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP20|Freq|RB3LYP|6-311G(d)|N1Na1O2|CHC08|14-Mar-2011|0| |# freq b3lyp/6-311g(d) geom=connectivity pop=(full,nbo)||NaONO Freque ncy||0,1|Na,-0.000069,-1.454763,0.|O,1.068185,0.491868,0.|N,0.,1.16196 7,0.|O,-1.068091,0.49171,0.||Version=IA32W-G09RevB.01|State=1-A'|HF=-3 67.5259532|RMSD=5.090e-009|RMSF=1.109e-004|ZeroPoint=0.0098025|Thermal =0.0140553|Dipole=-0.0001106,-2.8966206,0.|DipoleDeriv=0.6809342,0.000 0179,0.0000003,0.0000265,0.7319203,-0.0000003,-0.0000005,0.0000005,0.8 084473,-1.3413206,-0.1058537,0.0000007,0.724877,-0.1346414,0.0000012,0 .0000007,-0.0000005,-0.4344597,2.0017069,0.000203,-0.0000014,0.0001901 ,-0.4625574,-0.0000053,-0.0000009,0.0000007,0.0605127,-1.3413205,0.105 6327,0.0000004,-0.7250935,-0.1347214,0.0000044,0.0000007,-0.0000007,-0 .4345003|Polar=30.405024,0.0003886,37.6050955,-0.0000881,0.0001917,16. 3764458|PG=CS [SG(N1Na1O2)]|NImag=0||0.01746604,-0.00002124,0.06505242 ,0.,0.,0.00176593,-0.01905238,-0.01702227,0.,0.45269190,-0.00943606,-0 .01945499,0.,-0.14198726,0.19616806,0.,0.,-0.00358138,0.,-0.00000002,0 .00721104,0.02064396,0.00000203,-0.00000002,-0.28504153,0.15345177,0.0 0000002,0.54938573,0.00000154,-0.02610416,0.,0.15701404,-0.25959274,0. 00000001,0.00000179,0.54532730,0.,-0.00000002,0.00539284,-0.00000002,0 .00000004,-0.01074920,0.,-0.00000003,0.01610342,-0.01905762,0.01704149 ,0.00000002,-0.14859800,-0.00202845,-0.00000002,-0.28498816,-0.1570173 7,0.00000003,0.45264377,0.00945577,-0.01949328,0.,0.00199549,0.0828796 6,0.,-0.15345559,-0.25963040,0.,0.14200434,0.19624401,0.,0.00000001,-0 .00357739,0.00000001,-0.00000003,0.00711955,0.,0.00000002,-0.01074706, -0.00000002,0.,0.00720490||-0.00000848,-0.00004998,0.,0.00008822,-0.00 012583,0.,-0.00000750,0.00031237,0.,-0.00007224,-0.00013656,0.|||@ The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson Job cpu time: 0 days 0 hours 1 minutes 45.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 14 15:11:05 2011.