Entering Link 1 = C:\G09W\l1.exe PID= 1808. 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_optimisation_c1_symmetr ------------------------------------------------------- # 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 C1 Symmetry --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Na -0.00016 -1.45448 0. O -1.06802 0.49171 0. N 0. 1.1616 0. O 1.06823 0.4918 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 -0.000156 -1.454482 0.000000 2 8 0 -1.068017 0.491713 0.000000 3 7 0 0.000000 1.161601 0.000000 4 8 0 1.068231 0.491799 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Na 0.000000 2 O 2.219910 0.000000 3 N 2.616083 1.260718 0.000000 4 O 2.220239 2.136248 1.260854 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 -0.000156 -1.454482 0.000000 2 8 0 -1.068017 0.491713 0.000000 3 7 0 0.000000 1.161601 0.000000 4 8 0 1.068231 0.491799 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.8471991 6.7172802 4.5231156 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 120.3891263113 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) = -367.525953316 A.U. after 11 cycles Convg = 0.5113D-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= 5.49D+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= 2.32D+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= 3.00D-02 4.42D-02. 12 vectors produced by pass 4 Test12= 7.14D-15 6.67D-09 XBig12= 2.95D-04 5.13D-03. 11 vectors produced by pass 5 Test12= 7.14D-15 6.67D-09 XBig12= 8.96D-07 2.23D-04. 6 vectors produced by pass 6 Test12= 7.14D-15 6.67D-09 XBig12= 1.05D-09 9.14D-06. 2 vectors produced by pass 7 Test12= 7.14D-15 6.67D-09 XBig12= 1.57D-12 3.02D-07. 1 vectors produced by pass 8 Test12= 7.14D-15 6.67D-09 XBig12= 2.78D-15 1.58D-08. Inverted reduced A of dimension 83 with in-core refinement. Isotropic polarizability for W= 0.000000 28.14 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 -- -38.47193 -19.10208 -19.10204 -14.42066 -2.23237 Alpha occ. eigenvalues -- -1.17343 -1.17020 -1.16825 -1.13550 -0.96590 Alpha occ. eigenvalues -- -0.58459 -0.45877 -0.43833 -0.43149 -0.27197 Alpha occ. eigenvalues -- -0.25357 -0.21331 Alpha virt. eigenvalues -- -0.06538 -0.02375 0.00274 0.00440 0.02436 Alpha virt. eigenvalues -- 0.04948 0.06369 0.06721 0.11319 0.29939 Alpha virt. eigenvalues -- 0.33970 0.34515 0.35116 0.35260 0.37422 Alpha virt. eigenvalues -- 0.37900 0.39591 0.50448 0.52163 0.64555 Alpha virt. eigenvalues -- 0.64856 0.65602 0.85579 0.87094 0.87782 Alpha virt. eigenvalues -- 0.88649 0.95537 1.04094 1.15533 1.42758 Alpha virt. eigenvalues -- 1.53155 1.80930 1.85282 1.87624 2.01582 Alpha virt. eigenvalues -- 2.36113 2.36926 2.84140 2.86377 2.89100 Alpha virt. eigenvalues -- 2.93032 3.01352 3.09817 3.28045 3.32487 Alpha virt. eigenvalues -- 3.45360 3.66716 3.76151 4.08908 4.37528 Alpha virt. eigenvalues -- 4.40429 4.47865 4.65640 4.83946 4.90118 Alpha virt. eigenvalues -- 4.95096 5.02329 5.41711 6.04491 35.28511 Alpha virt. eigenvalues -- 49.85198 49.89232 96.20439 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -38.47193 -19.10208 -19.10204 -14.42066 -2.23237 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 0.00002 0.00003 0.00011 0.64727 4 4S -0.00334 -0.00017 -0.00026 -0.00030 0.46253 5 5S 0.00128 0.00119 0.00182 0.00103 0.03974 6 6S -0.00060 -0.00035 -0.00054 0.00007 -0.01793 7 7PX 0.00000 -0.00002 0.00001 0.00000 0.00000 8 7PY -0.00016 0.00006 0.00009 0.00005 -0.00764 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 8PX 0.00000 0.00008 -0.00005 0.00000 0.00000 11 8PY 0.00002 -0.00022 -0.00034 -0.00019 -0.01324 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 9PX 0.00000 -0.00036 0.00024 0.00000 0.00000 14 9PY 0.00002 0.00083 0.00127 0.00056 -0.00342 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 10PX 0.00000 -0.00024 0.00016 0.00000 0.00000 17 10PY 0.00030 0.00040 0.00061 0.00102 0.00654 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 11PX 0.00000 0.00008 -0.00005 0.00000 0.00000 20 11PY -0.00010 -0.00009 -0.00014 -0.00016 -0.00197 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 12D 0 -0.00012 -0.00041 -0.00064 -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 -0.00040 -0.00061 -0.00065 -0.00120 26 12D-2 0.00000 -0.00055 0.00036 0.00000 0.00000 27 2 O 1S 0.00000 0.53945 0.11364 -0.00002 -0.00022 28 2S 0.00000 0.45977 0.09686 0.00001 -0.00027 29 2PX 0.00002 0.00102 0.00028 0.00027 0.00030 30 2PY -0.00002 0.00032 0.00013 0.00021 -0.00039 31 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 3S -0.00001 0.01266 0.00276 0.00007 -0.00057 33 3PX -0.00005 0.00048 -0.00018 -0.00060 -0.00044 34 3PY 0.00006 0.00008 -0.00021 -0.00053 0.00018 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4S 0.00017 -0.00821 -0.00286 0.00073 0.00798 37 4PX 0.00025 -0.00223 -0.00101 0.00046 0.00749 38 4PY 0.00010 -0.00029 0.00039 0.00053 0.00059 39 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 5D 0 -0.00001 -0.00004 0.00004 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 0.00008 -0.00011 -0.00014 0.00016 44 5D-2 0.00002 0.00019 -0.00006 -0.00047 -0.00008 45 3 N 1S 0.00000 0.00001 0.00001 0.55741 -0.00010 46 2S -0.00001 0.00005 0.00007 0.46619 -0.00022 47 2PX 0.00000 -0.00040 0.00026 0.00000 0.00000 48 2PY -0.00001 -0.00006 -0.00009 -0.00212 -0.00030 49 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 3S 0.00013 -0.00011 -0.00016 0.01300 0.00233 51 3PX 0.00000 0.00080 -0.00052 0.00000 0.00000 52 3PY 0.00001 -0.00003 -0.00004 -0.00026 0.00056 53 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 4S -0.00084 0.00291 0.00447 -0.00683 -0.02040 55 4PX 0.00000 -0.00213 0.00139 0.00000 0.00000 56 4PY 0.00039 -0.00119 -0.00183 0.00154 0.00953 57 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 5D 0 0.00005 0.00009 0.00013 -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 -0.00015 -0.00023 0.00034 0.00001 62 5D-2 0.00000 -0.00057 0.00037 0.00000 0.00000 63 4 O 1S 0.00000 -0.11364 0.53945 -0.00002 -0.00022 64 2S 0.00000 -0.09684 0.45977 0.00001 -0.00027 65 2PX -0.00002 0.00015 -0.00105 -0.00027 -0.00030 66 2PY -0.00002 -0.00001 0.00035 0.00021 -0.00039 67 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 3S -0.00001 -0.00258 0.01269 0.00007 -0.00057 69 3PX 0.00005 0.00036 -0.00037 0.00060 0.00044 70 3PY 0.00006 -0.00023 -0.00001 -0.00053 0.00018 71 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4S 0.00017 0.00070 -0.00867 0.00073 0.00798 73 4PX -0.00025 0.00002 0.00244 -0.00046 -0.00749 74 4PY 0.00010 0.00047 -0.00010 0.00053 0.00060 75 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5D 0 -0.00001 0.00005 -0.00002 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 0.00013 -0.00015 0.00047 0.00008 6 7 8 9 10 O O O O O Eigenvalues -- -1.17343 -1.17020 -1.16825 -1.13550 -0.96590 1 1 Na 1S -0.00136 0.00000 0.00000 0.00215 0.00000 2 2S -0.00402 0.00000 0.00000 0.00634 0.00000 3 3S 0.01152 0.00000 0.00001 -0.01802 0.00000 4 4S 0.00220 0.00000 0.00000 -0.00671 0.00000 5 5S -0.00501 0.00000 0.00000 -0.00928 0.00000 6 6S 0.00096 0.00000 0.00000 0.00243 0.00000 7 7PX -0.00012 0.00000 0.47347 0.00003 -0.02125 8 7PY 0.43668 0.00000 0.00012 -0.18322 0.00000 9 7PZ 0.00000 0.47351 0.00000 0.00000 0.00000 10 8PX -0.00016 0.00000 0.63373 0.00005 -0.02804 11 8PY 0.58410 0.00000 0.00017 -0.24339 0.00000 12 8PZ 0.00000 0.63458 0.00000 0.00000 0.00000 13 9PX -0.00002 0.00000 0.06445 0.00001 -0.00230 14 9PY 0.06078 0.00000 0.00002 -0.03168 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 -0.00488 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 0.00145 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 -0.00407 0.00000 0.00000 0.00000 25 12D+2 0.00363 0.00000 0.00000 0.00283 0.00000 26 12D-2 0.00000 0.00000 -0.00406 0.00000 0.00019 27 2 O 1S -0.02392 0.00000 0.00282 -0.05902 0.08243 28 2S -0.03813 0.00000 0.00448 -0.09421 0.13203 29 2PX 0.01933 0.00000 -0.00110 0.04790 -0.03776 30 2PY 0.00480 0.00000 0.00134 0.02189 -0.02650 31 2PZ 0.00000 0.00061 0.00000 0.00000 0.00000 32 3S 0.10913 0.00000 -0.01235 0.27194 -0.38607 33 3PX 0.03039 0.00000 -0.00206 0.07420 -0.05777 34 3PY 0.00725 0.00000 0.00258 0.03601 -0.03993 35 3PZ 0.00000 0.00085 0.00000 0.00000 0.00000 36 4S 0.07022 0.00000 -0.01064 0.17447 -0.29451 37 4PX 0.01311 0.00000 -0.00103 0.03229 -0.03472 38 4PY 0.00004 0.00000 0.00102 0.00220 -0.01316 39 4PZ 0.00000 0.00097 0.00000 0.00000 0.00000 40 5D 0 -0.00287 0.00000 0.00041 -0.00607 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 0.00255 0.00000 0.00034 0.00730 -0.00202 44 5D-2 0.00235 0.00000 0.00020 0.00903 -0.00824 45 3 N 1S -0.02848 0.00000 0.00000 -0.07651 -0.00002 46 2S -0.04475 0.00000 0.00000 -0.12052 -0.00004 47 2PX -0.00002 0.00000 0.00239 -0.00004 0.12278 48 2PY -0.02372 0.00000 0.00000 -0.05983 -0.00001 49 2PZ 0.00000 0.00033 0.00000 0.00000 0.00000 50 3S 0.12775 0.00000 0.00001 0.34751 0.00010 51 3PX -0.00002 0.00000 0.00341 -0.00006 0.18583 52 3PY -0.03779 0.00000 0.00000 -0.09526 -0.00002 53 3PZ 0.00000 0.00025 0.00000 0.00000 0.00000 54 4S 0.04540 0.00000 0.00001 0.12819 0.00007 55 4PX 0.00000 0.00000 -0.00029 0.00000 0.01878 56 4PY -0.00576 0.00000 0.00000 -0.01546 -0.00001 57 4PZ 0.00000 0.00065 0.00000 0.00000 0.00000 58 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0.00000 0.23779 74 4PY 0.00000 0.00000 0.00000 0.29023 75 4PZ 0.18005 0.00000 0.00000 0.00000 0.29379 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 0.26330 6 6S -0.00313 7 7PX 0.78075 8 7PY 0.78228 9 7PZ 0.77689 10 8PX 1.16792 11 8PY 1.16551 12 8PZ 1.16894 13 9PX 0.07095 14 9PY 0.07226 15 9PZ 0.05876 16 10PX 0.01828 17 10PY 0.02031 18 10PZ 0.01012 19 11PX 0.00530 20 11PY 0.00731 21 11PZ 0.00017 22 12D 0 0.00349 23 12D+1 0.00801 24 12D-1 0.01013 25 12D+2 0.00170 26 12D-2 0.02018 27 2 O 1S 1.08401 28 2S 0.90924 29 2PX 0.30750 30 2PY 0.34836 31 2PZ 0.30601 32 3S 1.02724 33 3PX 0.63952 34 3PY 0.71031 35 3PZ 0.62646 36 4S 0.87453 37 4PX 0.43822 38 4PY 0.53887 39 4PZ 0.57462 40 5D 0 0.00204 41 5D+1 0.00338 42 5D-1 0.00073 43 5D+2 0.00437 44 5D-2 0.00555 45 3 N 1S 1.09539 46 2S 0.89610 47 2PX 0.21846 48 2PY 0.31436 49 2PZ 0.17373 50 3S 0.99110 51 3PX 0.52600 52 3PY 0.65801 53 3PZ 0.41104 54 4S 0.70817 55 4PX 0.08213 56 4PY 0.30248 57 4PZ 0.32989 58 5D 0 0.00946 59 5D+1 0.02154 60 5D-1 0.00831 61 5D+2 0.02571 62 5D-2 0.03511 63 4 O 1S 1.08401 64 2S 0.90924 65 2PX 0.30746 66 2PY 0.34835 67 2PZ 0.30602 68 3S 1.02726 69 3PX 0.63946 70 3PY 0.71030 71 3PZ 0.62646 72 4S 0.87455 73 4PX 0.43820 74 4PY 0.53895 75 4PZ 0.57468 76 5D 0 0.00204 77 5D+1 0.00338 78 5D-1 0.00073 79 5D+2 0.00437 80 5D-2 0.00554 Condensed to atoms (all electrons): 1 2 3 4 1 Na 10.215968 0.085891 0.003281 0.085909 2 O 0.085891 8.274674 0.168452 -0.128075 3 N 0.003281 0.168452 6.466777 0.168497 4 O 0.085909 -0.128075 0.168497 8.274670 Mulliken atomic charges: 1 1 Na 0.608951 2 O -0.400943 3 N 0.192994 4 O -0.401001 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Na 0.608951 2 O -0.400943 3 N 0.192994 4 O -0.401001 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Na 0.740297 2 O -0.636601 3 N 0.532955 4 O -0.636652 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Na 0.740297 2 O -0.636601 3 N 0.532955 4 O -0.636652 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 241.7692 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0016 Y= -7.3606 Z= 0.0000 Tot= 7.3606 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.2837 YY= -13.9684 ZZ= -20.5312 XY= 0.0006 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.6893 YY= 6.6260 ZZ= 0.0632 XY= 0.0006 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0050 YYY= -37.2324 ZZZ= 0.0000 XYY= -0.0033 XXY= -8.5298 XXZ= 0.0000 XZZ= -0.0012 YZZ= -5.7269 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -109.6007 YYYY= -113.2583 ZZZZ= -19.1978 XXXY= -0.0071 XXXZ= 0.0000 YYYX= -0.0037 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -39.5084 XXZZ= -20.2248 YYZZ= -23.5433 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0019 N-N= 1.203891263113D+02 E-N=-1.116897663388D+03 KE= 3.666061720953D+02 Symmetry A' KE= 3.461612595481D+02 Symmetry A" KE= 2.044491254721D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -38.471930 56.236093 2 O -19.102078 29.131515 3 O -19.102038 29.131854 4 O -14.420657 22.064072 5 O -2.232371 6.694285 6 O -1.173431 5.368968 7 O -1.170198 5.927539 8 O -1.168247 5.924324 9 O -1.135503 3.109166 10 O -0.965899 2.952970 11 O -0.584594 2.914050 12 O -0.458773 2.512174 13 O -0.438328 1.841562 14 O -0.431487 2.016608 15 O -0.271973 2.453355 16 O -0.253569 2.623079 17 O -0.213307 2.401472 18 V -0.065384 0.462046 19 V -0.023748 1.818915 20 V 0.002743 0.165027 21 V 0.004402 0.803861 22 V 0.024358 0.214661 23 V 0.049477 0.331526 24 V 0.063686 0.455066 25 V 0.067205 0.332371 26 V 0.113194 0.635594 27 V 0.299387 2.932785 28 V 0.339705 2.428904 29 V 0.345154 0.690233 30 V 0.351156 1.096299 31 V 0.352598 0.886246 32 V 0.374222 1.346487 33 V 0.378997 1.390196 34 V 0.395913 1.505562 35 V 0.504481 2.136579 36 V 0.521627 2.098012 37 V 0.645552 1.856937 38 V 0.648557 2.153504 39 V 0.656019 2.154242 40 V 0.855791 2.809778 41 V 0.870938 2.593549 42 V 0.877815 2.327453 43 V 0.886495 2.458263 44 V 0.955374 2.511849 45 V 1.040940 2.820981 46 V 1.155328 2.616868 47 V 1.427577 4.269893 48 V 1.531551 4.430247 49 V 1.809302 3.292218 50 V 1.852816 3.697217 51 V 1.876242 3.304159 52 V 2.015821 8.236219 53 V 2.361133 4.382965 54 V 2.369262 4.154396 55 V 2.841399 4.543983 56 V 2.863771 4.629895 57 V 2.891002 4.708400 58 V 2.930315 4.762212 59 V 3.013521 5.025934 60 V 3.098170 5.463322 61 V 3.280449 6.300817 62 V 3.324874 5.080978 63 V 3.453597 6.884654 64 V 3.667164 5.980337 65 V 3.761512 8.308749 66 V 4.089084 8.549212 67 V 4.375276 10.220549 68 V 4.404293 15.101015 69 V 4.478647 14.673422 70 V 4.656402 15.103287 71 V 4.839457 11.655075 72 V 4.901184 11.703943 73 V 4.950958 11.677243 74 V 5.023286 11.777876 75 V 5.417114 11.958245 76 V 6.044910 11.682820 77 V 35.285113 88.974063 78 V 49.851982 123.738298 79 V 49.892318 123.715802 80 V 96.204388 246.454957 Total kinetic energy from orbitals= 3.666061720953D+02 Exact polarizability: 30.408 0.000 37.626 0.000 0.000 16.386 Approx polarizability: 56.036 0.000 48.397 0.000 0.000 18.850 ******************************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 C1 Symmetry 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 -38.40121 2 Na 1 S Cor( 2S) 1.99994 -2.30014 3 Na 1 S Val( 3S) 0.16945 -0.03634 4 Na 1 S Ryd( 4S) 0.00080 0.17028 5 Na 1 S Ryd( 5S) 0.00004 3.25927 6 Na 1 S Ryd( 6S) 0.00000 94.85756 7 Na 1 px Cor( 2p) 1.99985 -1.16700 8 Na 1 px Val( 3p) 0.00799 0.04896 9 Na 1 px Ryd( 4p) 0.00238 0.21162 10 Na 1 px Ryd( 5p) 0.00003 0.76600 11 Na 1 px Ryd( 6p) 0.00000 4.03202 12 Na 1 py Cor( 2p) 1.99943 -1.16589 13 Na 1 py Val( 3p) 0.02071 0.08340 14 Na 1 py Ryd( 4p) 0.00041 0.30962 15 Na 1 py Ryd( 5p) 0.00011 0.81758 16 Na 1 py Ryd( 6p) 0.00000 4.23904 17 Na 1 pz Cor( 2p) 1.99991 -1.17006 18 Na 1 pz Val( 3p) 0.00137 0.02438 19 Na 1 pz Ryd( 4p) 0.00000 0.14989 20 Na 1 pz Ryd( 5p) 0.00003 0.74727 21 Na 1 pz Ryd( 6p) 0.00000 3.93616 22 Na 1 dxy Ryd( 3d) 0.00059 0.74441 23 Na 1 dxz Ryd( 3d) 0.00104 0.38236 24 Na 1 dyz Ryd( 3d) 0.00084 0.46012 25 Na 1 dx2y2 Ryd( 3d) 0.00020 0.63163 26 Na 1 dz2 Ryd( 3d) 0.00034 0.59796 27 O 2 S Cor( 1S) 1.99984 -18.92118 28 O 2 S Val( 2S) 1.77139 -0.87645 29 O 2 S Ryd( 3S) 0.00267 1.43627 30 O 2 S Ryd( 4S) 0.00000 49.68870 31 O 2 px Val( 2p) 1.51783 -0.25184 32 O 2 px Ryd( 3p) 0.00298 0.85208 33 O 2 px Ryd( 4p) 0.00011 5.07339 34 O 2 py Val( 2p) 1.72784 -0.26317 35 O 2 py Ryd( 3p) 0.00167 0.92742 36 O 2 py Ryd( 4p) 0.00004 5.02683 37 O 2 pz Val( 2p) 1.54262 -0.25243 38 O 2 pz Ryd( 3p) 0.00068 0.86850 39 O 2 pz Ryd( 4p) 0.00000 4.82787 40 O 2 dxy Ryd( 3d) 0.00140 3.40705 41 O 2 dxz Ryd( 3d) 0.00133 2.96640 42 O 2 dyz Ryd( 3d) 0.00020 2.89597 43 O 2 dx2y2 Ryd( 3d) 0.00127 3.14861 44 O 2 dz2 Ryd( 3d) 0.00044 3.07975 45 N 3 S Cor( 1S) 1.99974 -14.28783 46 N 3 S Val( 2S) 1.47266 -0.54493 47 N 3 S Ryd( 3S) 0.01984 0.91536 48 N 3 S Ryd( 4S) 0.00000 35.14433 49 N 3 px Val( 2p) 0.84514 -0.10182 50 N 3 px Ryd( 3p) 0.01757 0.73486 51 N 3 px Ryd( 4p) 0.00011 4.07420 52 N 3 py Val( 2p) 1.37204 -0.19162 53 N 3 py Ryd( 3p) 0.00619 0.72038 54 N 3 py Ryd( 4p) 0.00018 3.71837 55 N 3 pz Val( 2p) 0.90085 -0.19170 56 N 3 pz Ryd( 3p) 0.00048 0.68133 57 N 3 pz Ryd( 4p) 0.00000 3.59049 58 N 3 dxy Ryd( 3d) 0.00385 3.01485 59 N 3 dxz Ryd( 3d) 0.00327 2.16513 60 N 3 dyz Ryd( 3d) 0.00249 2.06153 61 N 3 dx2y2 Ryd( 3d) 0.00386 2.39104 62 N 3 dz2 Ryd( 3d) 0.00155 2.49128 63 O 4 S Cor( 1S) 1.99984 -18.92118 64 O 4 S Val( 2S) 1.77149 -0.87643 65 O 4 S Ryd( 3S) 0.00267 1.43626 66 O 4 S Ryd( 4S) 0.00000 49.68873 67 O 4 px Val( 2p) 1.51771 -0.25178 68 O 4 px Ryd( 3p) 0.00298 0.85208 69 O 4 px Ryd( 4p) 0.00011 5.07334 70 O 4 py Val( 2p) 1.72789 -0.26311 71 O 4 py Ryd( 3p) 0.00167 0.92744 72 O 4 py Ryd( 4p) 0.00004 5.02672 73 O 4 pz Val( 2p) 1.54268 -0.25238 74 O 4 pz Ryd( 3p) 0.00068 0.86852 75 O 4 pz Ryd( 4p) 0.00000 4.82788 76 O 4 dxy Ryd( 3d) 0.00140 3.40682 77 O 4 dxz Ryd( 3d) 0.00132 2.96638 78 O 4 dyz Ryd( 3d) 0.00020 2.89596 79 O 4 dx2y2 Ryd( 3d) 0.00126 3.14863 80 O 4 dz2 Ryd( 3d) 0.00044 3.07972 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 0.79456 9.99913 0.19951 0.00681 10.20544 O 2 -0.57233 1.99984 6.55969 0.01280 8.57233 N 3 0.35017 1.99974 4.59069 0.05940 6.64983 O 4 -0.57240 1.99984 6.55977 0.01279 8.57240 ======================================================================= * Total * 0.00000 15.99854 17.90967 0.09179 34.00000 Natural Population -------------------------------------------------------- Core 15.99854 ( 99.9909% of 16) Valence 17.90967 ( 99.4982% of 18) Natural Minimal Basis 33.90821 ( 99.7300% of 34) Natural Rydberg Basis 0.09179 ( 0.2700% 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 33.21721 0.78279 8 3 0 6 1 2 0.51 2(2) 1.90 33.21715 0.78285 8 3 0 6 1 2 0.51 3(3) 1.90 33.21721 0.78279 8 3 0 6 1 2 0.51 4(1) 1.80 33.21721 0.78279 8 3 0 6 1 2 0.51 5(2) 1.80 33.21715 0.78285 8 3 0 6 1 2 0.51 6(3) 1.80 33.21721 0.78279 8 3 0 6 1 2 0.51 7(1) 1.70 33.21721 0.78279 8 3 0 6 1 2 0.51 8(2) 1.70 33.21715 0.78285 8 3 0 6 1 2 0.51 9(3) 1.70 33.21721 0.78279 8 3 0 6 1 2 0.51 10(1) 1.60 33.21721 0.78279 8 3 0 6 1 2 0.51 11(2) 1.60 33.21715 0.78285 8 3 0 6 1 2 0.51 12(3) 1.60 33.21721 0.78279 8 3 0 6 1 2 0.51 13(1) 1.50 32.76383 1.23617 8 2 0 7 0 2 0.51 14(2) 1.50 32.76383 1.23617 8 2 0 7 0 2 0.51 15(1) 1.90 33.21721 0.78279 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 17.21867 ( 95.659% of 18) ================== ============================ Total Lewis 33.21721 ( 97.698% of 34) ----------------------------------------------------- Valence non-Lewis 0.74532 ( 2.192% of 34) Rydberg non-Lewis 0.03747 ( 0.110% of 34) ================== ============================ Total non-Lewis 0.78279 ( 2.302% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99748) BD ( 1) O 2 - N 3 ( 70.72%) 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 ( 29.28%) 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 -0.0525 0.0000 0.0000 2. (1.98857) BD ( 2) O 2 - N 3 ( 56.67%) 0.7528* O 2 s( 24.80%)p 3.03( 75.05%)d 0.01( 0.15%) 0.0001 0.4966 0.0380 -0.0001 0.7279 -0.0339 -0.0024 0.4677 -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( 24.01%)p 3.15( 75.74%)d 0.01( 0.25%) 0.0003 0.4832 0.0816 -0.0003 -0.7012 0.0800 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%) 0.6583* N 3 s( 24.01%)p 3.15( 75.74%)d 0.01( 0.25%) 0.0003 0.4831 0.0816 -0.0003 0.7013 -0.0799 -0.0025 -0.5091 -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( 75.06%)d 0.01( 0.15%) 0.0001 0.4965 0.0380 -0.0001 -0.7280 0.0339 0.0024 0.4677 -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. (0.18587) LP*( 1)Na 1 s( 90.94%)p 0.10( 8.92%)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 0.2986 0.0011 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.9594 -0.1434 -0.0182 -0.0051 0.0000 -0.0006 -0.0001 0.0001 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( 18.93%)p 4.11( 77.87%)d 0.17( 3.19%) 0.0000 0.0000 0.2733 0.3381 0.0174 -0.0005 0.0000 -0.0006 -0.0001 0.0001 0.0000 0.0000 -0.8564 -0.1824 0.1092 -0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1402 0.1108 15. (0.00229) LP*( 4)Na 1 s( 0.00%)p 1.00( 99.20%)d 0.01( 0.80%) 0.0000 0.0000 0.0001 -0.0001 0.0000 0.0000 0.0000 0.1696 0.9809 0.0282 -0.0160 0.0000 -0.0003 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0892 0.0000 0.0000 -0.0001 0.0001 16. (1.97575) LP ( 1) O 2 s( 72.05%)p 0.39( 27.94%)d 0.00( 0.01%) -0.0003 0.8488 -0.0087 0.0001 -0.5210 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. (1.90198) LP ( 2) O 2 s( 3.26%)p29.62( 96.69%)d 0.01( 0.04%) 0.0000 0.1799 -0.0167 -0.0003 0.4425 0.0173 -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. (1.94441) LP ( 1) N 3 s( 53.18%)p 0.88( 46.77%)d 0.00( 0.05%) -0.0002 0.7278 -0.0462 0.0002 0.0000 0.0000 0.0000 0.6821 0.0493 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0148 0.0155 19. (1.97577) LP ( 1) O 4 s( 72.06%)p 0.39( 27.93%)d 0.00( 0.01%) -0.0003 0.8488 -0.0087 0.0001 0.5210 -0.0048 0.0044 -0.0883 0.0018 -0.0017 0.0000 0.0000 0.0000 0.0016 0.0000 0.0000 -0.0088 0.0047 20. (1.90200) LP ( 2) O 4 s( 3.27%)p29.57( 96.69%)d 0.01( 0.04%) 0.0000 0.1800 -0.0167 -0.0003 -0.4423 -0.0173 0.0019 -0.8779 -0.0148 -0.0015 0.0000 0.0000 0.0000 0.0137 0.0000 0.0000 0.0152 -0.0042 21. (1.54416) 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( 62.87%)d 0.59( 37.13%) 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 0.7852 -0.0041 0.1100 0.0046 0.0000 0.0003 0.6094 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 0.0002 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 24. (0.00054) RY*( 3)Na 1 s( 31.44%)p 1.68( 52.80%)d 0.50( 15.76%) 0.0000 0.0000 -0.1072 0.5439 -0.0841 0.0009 0.0000 0.0001 0.0003 0.0000 0.0000 0.0000 0.3353 -0.6349 -0.0928 -0.0620 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3485 -0.1901 25. (0.00010) RY*( 4)Na 1 s( 0.00%)p 1.00( 26.39%)d 2.79( 73.61%) 26. (0.00006) RY*( 5)Na 1 s( 58.37%)p 0.29( 17.09%)d 0.42( 24.54%) 27. (0.00003) RY*( 6)Na 1 s( 0.00%)p 1.00( 39.16%)d 1.55( 60.84%) 28. (0.00003) RY*( 7)Na 1 s( 7.70%)p 9.35( 71.94%)d 2.65( 20.37%) 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( 80.28%)d 0.25( 19.72%) 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( 0.22%)d 0.00( 0.04%) 36. (0.00000) RY*(15)Na 1 s( 54.09%)p 0.66( 35.83%)d 0.19( 10.08%) 37. (0.00000) RY*(16)Na 1 s( 36.39%)p 0.91( 32.97%)d 0.84( 30.65%) 38. (0.00000) RY*(17)Na 1 s( 2.10%)p 1.35( 2.85%)d45.19( 95.05%) 39. (0.00170) RY*( 1) O 2 s( 2.51%)p32.52( 81.68%)d 6.30( 15.81%) 0.0000 -0.0025 0.1581 0.0100 -0.0143 -0.8061 0.0706 -0.0243 0.4014 0.0021 0.0000 0.0000 0.0000 -0.2182 0.0000 0.0000 0.3323 -0.0109 40. (0.00081) RY*( 2) O 2 s( 0.00%)p 1.00( 86.41%)d 0.16( 13.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0129 0.9290 -0.0295 0.0000 -0.3563 -0.0947 0.0000 0.0000 41. (0.00064) RY*( 3) O 2 s( 81.70%)p 0.18( 14.60%)d 0.05( 3.71%) 0.0000 -0.0090 0.9038 -0.0032 -0.0247 -0.0039 0.2253 -0.0314 -0.2502 0.1761 0.0000 0.0000 0.0000 -0.0014 0.0000 0.0000 -0.1914 -0.0212 42. (0.00015) RY*( 4) O 2 s( 0.85%)p76.25( 65.11%)d39.86( 34.04%) 0.0000 0.0179 0.0884 0.0201 0.0247 0.5313 0.2468 0.0277 0.5007 0.2363 0.0000 0.0000 0.0000 -0.5246 0.0000 0.0000 0.2482 0.0595 43. (0.00005) RY*( 5) O 2 s( 0.66%)p60.68( 39.98%)d90.10( 59.36%) 44. (0.00000) RY*( 6) O 2 s( 3.97%)p23.19( 92.14%)d 0.98( 3.88%) 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%)p45.13( 23.89%)d99.99( 75.58%) 48. (0.00000) RY*(10) O 2 s( 0.00%)p 1.00( 12.92%)d 6.74( 87.08%) 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( 1.92%)d50.99( 98.07%) 52. (0.01022) RY*( 1) N 3 s( 57.19%)p 0.16( 9.24%)d 0.59( 33.57%) 0.0000 -0.0339 0.7555 0.0023 0.0001 0.0004 0.0000 0.0981 -0.2825 -0.0544 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5704 -0.1017 53. (0.00932) RY*( 2) N 3 s( 0.00%)p 1.00( 95.38%)d 0.05( 4.62%) 0.0000 0.0000 0.0002 0.0000 -0.1232 -0.9658 0.0766 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.2149 0.0000 0.0000 0.0003 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 0.0013 0.0000 0.0000 0.9990 -0.0022 0.0000 0.0000 55. (0.00126) RY*( 4) N 3 s( 27.02%)p 2.26( 61.16%)d 0.44( 11.83%) 0.0000 -0.0409 0.5148 0.0585 0.0000 -0.0005 0.0002 0.0339 0.7440 -0.2384 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 -0.3439 0.0046 56. (0.00098) RY*( 5) N 3 s( 0.00%)p 1.00( 8.37%)d10.95( 91.63%) 0.0000 0.0000 0.0004 0.0001 -0.0371 0.2016 -0.2041 0.0000 0.0006 -0.0002 0.0000 0.0000 0.0000 -0.9573 0.0000 0.0000 -0.0004 0.0000 57. (0.00001) RY*( 6) N 3 s( 2.87%)p33.76( 96.86%)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( 11.31%)p 2.98( 33.74%)d 4.86( 54.95%) 64. (0.00001) RY*(13) N 3 s( 0.65%)p 0.25( 0.16%)d99.99( 99.19%) 65. (0.00169) RY*( 1) O 4 s( 2.52%)p32.40( 81.66%)d 6.27( 15.82%) 0.0000 -0.0025 0.1584 0.0100 0.0143 0.8061 -0.0707 -0.0243 0.4013 0.0021 0.0000 0.0000 0.0000 0.2183 0.0000 0.0000 0.3322 -0.0109 66. (0.00074) RY*( 2) O 4 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 0.0062 0.9290 -0.0296 0.0000 0.3565 -0.0947 0.0000 0.0000 67. (0.00064) RY*( 3) O 4 s( 81.68%)p 0.18( 14.61%)d 0.05( 3.71%) 0.0000 -0.0090 0.9037 -0.0032 0.0247 0.0038 -0.2252 -0.0313 -0.2505 0.1761 0.0000 0.0000 0.0000 0.0011 0.0000 0.0000 -0.1915 -0.0212 68. (0.00015) RY*( 4) O 4 s( 0.86%)p75.92( 65.09%)d39.73( 34.06%) 0.0000 0.0179 0.0886 0.0201 -0.0246 -0.5313 -0.2470 0.0277 0.5003 0.2363 0.0000 0.0000 0.0000 0.5248 0.0000 0.0000 0.2481 0.0596 69. (0.00005) RY*( 5) O 4 s( 0.66%)p60.43( 40.00%)d89.64( 59.34%) 70. (0.00000) RY*( 6) O 4 s( 8.71%)p 9.67( 84.23%)d 0.81( 7.07%) 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( 19.65%)d42.45( 78.50%) 74. (0.00000) RY*(10) O 4 s( 0.00%)p 1.00( 12.92%)d 6.74( 87.08%) 75. (0.00000) RY*(11) O 4 s( 0.00%)p 1.00( 0.79%)d99.99( 99.21%) 76. (0.00000) RY*(12) O 4 s( 3.71%)p25.09( 93.15%)d 0.84( 3.14%) 77. (0.00000) RY*(13) O 4 s( 0.00%)p 1.00( 1.92%)d51.01( 98.07%) 78. (0.44859) BD*( 1) O 2 - N 3 ( 29.28%) 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 ( 70.72%) -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 0.0525 0.0000 0.0000 79. (0.04719) BD*( 2) O 2 - N 3 ( 43.33%) 0.6582* O 2 s( 24.80%)p 3.03( 75.05%)d 0.01( 0.15%) -0.0001 -0.4966 -0.0380 0.0001 -0.7279 0.0339 0.0024 -0.4677 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( 24.01%)p 3.15( 75.74%)d 0.01( 0.25%) -0.0003 -0.4832 -0.0816 0.0003 0.7012 -0.0800 -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. (0.04723) BD*( 1) N 3 - O 4 ( 56.67%) 0.7528* N 3 s( 24.01%)p 3.15( 75.74%)d 0.01( 0.25%) 0.0003 0.4831 0.0816 -0.0003 0.7013 -0.0799 -0.0025 -0.5091 -0.0047 0.0032 0.0000 0.0000 0.0000 -0.0435 0.0000 0.0000 0.0017 -0.0245 ( 43.33%) -0.6583* O 4 s( 24.79%)p 3.03( 75.06%)d 0.01( 0.15%) 0.0001 0.4965 0.0380 -0.0001 -0.7280 0.0339 0.0024 0.4677 -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 32.1 0.0 0.0 90.0 0.0 0.0 90.0 2. BD ( 2) O 2 - N 3 90.0 32.1 -- -- -- 90.0 219.5 7.4 3. BD ( 1) N 3 - O 4 90.0 327.9 90.0 320.5 7.4 -- -- -- 16. LP ( 1) O 2 -- -- 90.0 189.6 -- -- -- -- 17. LP ( 2) O 2 -- -- 90.0 297.1 -- -- -- -- 18. LP ( 1) N 3 -- -- 90.0 90.0 -- -- -- -- 19. LP ( 1) O 4 -- -- 90.0 350.4 -- -- -- -- 20. LP ( 2) O 4 -- -- 90.0 242.9 -- -- -- -- 21. LP ( 3) O 4 -- -- 0.0 0.0 -- -- -- -- 78. BD*( 1) O 2 - N 3 90.0 32.1 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 6.61 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 0.106 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 4.26 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 3.47 0.47 0.037 18. LP ( 1) N 3 / 14. LP*( 3)Na 1 0.90 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 0.67 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 7.12 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 19.79 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 19.79 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 4.06 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 2.42 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 13.06 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 1.33 2.23 0.049 19. LP ( 1) O 4 / 79. BD*( 2) O 2 - N 3 2.42 1.19 0.048 20. LP ( 2) O 4 / 52. RY*( 1) N 3 3.20 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 1.38 0.033 21. LP ( 3) O 4 / 78. BD*( 1) O 2 - N 3 121.16 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 -38.40121 5. CR ( 2)Na 1 1.99994 -2.30014 6. CR ( 3)Na 1 1.99985 -1.16700 7. CR ( 4)Na 1 1.99943 -1.16589 8. CR ( 5)Na 1 1.99991 -1.17006 12. LP*( 1)Na 1 0.18587 0.01383 14(g),24(g),79(r),80(r) 43(r),69(r),41(r),67(r) 13. LP*( 2)Na 1 0.00860 0.13231 14. LP*( 3)Na 1 0.00555 0.09798 15. LP*( 4)Na 1 0.00229 0.19652 22. RY*( 1)Na 1 0.00220 0.21844 23. RY*( 2)Na 1 0.00104 0.38236 24. RY*( 3)Na 1 0.00054 0.44353 25. RY*( 4)Na 1 0.00010 0.69687 26. RY*( 5)Na 1 0.00006 2.01411 27. RY*( 6)Na 1 0.00003 0.30882 28. RY*( 7)Na 1 0.00003 0.76252 29. RY*( 8)Na 1 0.00000 4.34991 30. RY*( 9)Na 1 0.00000 0.73427 31. RY*( 10)Na 1 0.00000 0.14645 32. RY*( 11)Na 1 0.00000 0.75555 33. RY*( 12)Na 1 0.00000 3.88856 34. RY*( 13)Na 1 0.00000 4.04304 35. RY*( 14)Na 1 0.00000 94.62686 36. RY*( 15)Na 1 0.00000 0.50512 37. RY*( 16)Na 1 0.00000 1.59029 38. RY*( 17)Na 1 0.00000 0.52584 ------------------------------- Total Lewis 9.99913 ( 97.9784%) Valence non-Lewis 0.20231 ( 1.9824%) Rydberg non-Lewis 0.00400 ( 0.0392%) ------------------------------- Total unit 1 10.20544 (100.0000%) Charge unit 1 0.79456 Molecular unit 2 (NO2) 1. BD ( 1) O 2 - N 3 1.99748 -0.37833 78(g),66(v),22(r),23(r) 27(r) 2. BD ( 2) O 2 - N 3 1.98857 -0.95582 65(v),14(r),25(r) 3. BD ( 1) N 3 - O 4 1.98856 -0.95557 39(v),14(r),25(r) 9. CR ( 1) O 2 1.99984 -18.92186 53(v),12(r),55(v),13(r) 14(r),24(r) 10. CR ( 1) N 3 1.99973 -14.28772 12(r),14(r),24(r) 11. CR ( 1) O 4 1.99984 -18.92186 53(v),12(r),55(v),13(r) 14(r),24(r) 16. LP ( 1) O 2 1.97575 -0.74001 12(r),53(v),80(v),55(v) 13(r),14(r),26(r),24(r) 17. LP ( 2) O 2 1.90198 -0.30409 80(v),12(r),52(v),13(r) 24(r),15(r),25(r) 18. LP ( 1) N 3 1.94441 -0.45636 12(r),39(v),65(v),14(r) 29(r),26(r) 19. LP ( 1) O 4 1.97577 -0.73998 12(r),53(v),79(v),55(v) 13(r),14(r),26(r),24(r) 20. LP ( 2) O 4 1.90200 -0.30408 79(v),12(r),52(v),13(r) 24(r),15(r),25(r) 21. LP ( 3) O 4 1.54416 -0.25256 78(v),54(v),22(r),66(g) 58(v),62(v),23(r) 39. RY*( 1) O 2 0.00170 1.21725 40. RY*( 2) O 2 0.00081 1.13174 41. RY*( 3) O 2 0.00064 1.67339 42. RY*( 4) O 2 0.00015 2.21668 43. RY*( 5) O 2 0.00005 2.48436 44. RY*( 6) O 2 0.00000 4.68243 45. RY*( 7) O 2 0.00000 4.60685 46. RY*( 8) O 2 0.00000 4.81369 47. RY*( 9) O 2 0.00000 3.11173 48. RY*( 10) O 2 0.00000 2.73361 49. RY*( 11) O 2 0.00000 2.87937 50. RY*( 12) O 2 0.00000 49.62126 51. RY*( 13) O 2 0.00000 3.01192 52. RY*( 1) N 3 0.01022 1.32338 53. RY*( 2) N 3 0.00932 0.86328 54. RY*( 3) N 3 0.00505 2.16046 55. RY*( 4) N 3 0.00126 1.48671 56. RY*( 5) N 3 0.00098 3.28906 57. RY*( 6) N 3 0.00001 3.33807 58. RY*( 7) N 3 0.00000 0.68381 59. RY*( 8) N 3 0.00000 3.59049 60. RY*( 9) N 3 0.00000 3.64254 61. RY*( 10) N 3 0.00000 35.08133 62. RY*( 11) N 3 0.00000 2.06105 63. RY*( 12) N 3 0.00001 1.67909 64. RY*( 13) N 3 0.00001 2.45798 65. RY*( 1) O 4 0.00169 1.21747 66. RY*( 2) O 4 0.00074 1.13232 67. RY*( 3) O 4 0.00064 1.67325 68. RY*( 4) O 4 0.00015 2.21741 69. RY*( 5) O 4 0.00005 2.48356 70. RY*( 6) O 4 0.00000 4.69142 71. RY*( 7) O 4 0.00000 49.62112 72. RY*( 8) O 4 0.00000 4.81368 73. RY*( 9) O 4 0.00000 2.98373 74. RY*( 10) O 4 0.00000 2.73355 75. RY*( 11) O 4 0.00000 2.87938 76. RY*( 12) O 4 0.00000 4.72587 77. RY*( 13) O 4 0.00000 3.01172 78. BD*( 1) O 2 - N 3 0.44859 -0.06278 54(g),40(g),58(g),62(g) 66(v),22(r) 79. BD*( 2) O 2 - N 3 0.04719 0.45392 80. BD*( 1) N 3 - O 4 0.04723 0.45370 ------------------------------- Total Lewis 23.21808 ( 97.5773%) Valence non-Lewis 0.54301 ( 2.2821%) Rydberg non-Lewis 0.03346 ( 0.1406%) ------------------------------- Total unit 2 23.79455 (100.0000%) Charge unit 2 -0.79455 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 --- -12.1952 -10.9119 -0.0015 0.0009 0.0011 6.5900 Low frequencies --- 235.5062 280.4986 332.2152 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 -- 235.5046 280.4981 332.2152 Red. masses -- 15.0248 17.2732 19.6849 Frc consts -- 0.4910 0.8007 1.2800 IR Inten -- 20.5309 3.5975 33.4713 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 -0.38 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 -0.37 0.00 4 5 6 A' A' A' Frequencies -- 845.5352 1292.6481 1317.0707 Red. masses -- 15.6036 14.6979 14.9083 Frc consts -- 6.5726 14.4699 15.2369 IR Inten -- 0.0000 558.0697 7.8813 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 -0.36 -0.19 0.00 0.36 0.32 0.00 3 7 0.00 0.45 0.00 0.81 -0.01 0.00 -0.01 -0.74 0.00 4 8 -0.59 -0.22 0.00 -0.37 0.20 0.00 -0.35 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 -- 130.33258 268.67142 399.00400 X 0.00022 1.00000 0.00000 Y 1.00000 -0.00022 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.66456 0.32238 0.21708 Rotational constants (GHZ): 13.84720 6.71728 4.52312 Zero-point vibrational energy 25740.5 (Joules/Mol) 6.15212 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 338.84 403.57 477.98 1216.53 1859.83 (Kelvin) 1894.97 Zero-point correction= 0.009804 (Hartree/Particle) Thermal correction to Energy= 0.014058 Thermal correction to Enthalpy= 0.015003 Thermal correction to Gibbs Free Energy= -0.017119 Sum of electronic and zero-point Energies= -367.516149 Sum of electronic and thermal Energies= -367.511895 Sum of electronic and thermal Enthalpies= -367.510951 Sum of electronic and thermal Free Energies= -367.543072 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 8.822 11.939 67.605 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.611 Rotational 0.889 2.981 24.150 Vibrational 7.044 5.978 4.843 Vibration 1 0.655 1.786 1.837 Vibration 2 0.680 1.710 1.531 Vibration 3 0.714 1.611 1.249 Q Log10(Q) Ln(Q) Total Bot 0.748143D+08 7.873985 18.130519 Total V=0 0.241833D+13 12.383516 28.514099 Vib (Bot) 0.785140D-04 -4.105053 -9.452234 Vib (Bot) 1 0.834291D+00 -0.078683 -0.181173 Vib (Bot) 2 0.685250D+00 -0.164151 -0.377972 Vib (Bot) 3 0.561658D+00 -0.250528 -0.576863 Vib (V=0) 0.253792D+01 0.404478 0.931346 Vib (V=0) 1 0.147265D+01 0.168099 0.387061 Vib (V=0) 2 0.134827D+01 0.129778 0.298825 Vib (V=0) 3 0.125197D+01 0.097594 0.224718 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.225198D+08 7.352565 16.929907 Rotational 0.423128D+05 4.626472 10.652846 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 11 0.000014407 -0.000005981 0.000000000 2 8 -0.000100217 -0.000041549 0.000000000 3 7 0.000096583 0.000054740 0.000000000 4 8 -0.000010773 -0.000007209 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100217 RMS 0.000045190 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 0.01748 Y1 -0.00003 0.06514 Z1 0.00000 0.00000 0.00175 X2 -0.01907 0.01708 0.00000 0.45336 Y2 0.00949 -0.01953 0.00000 0.14242 0.19646 Z2 0.00000 0.00000 -0.00357 0.00000 0.00000 X3 0.02066 0.00000 0.00000 -0.28570 -0.15390 Y3 0.00000 -0.02614 0.00000 -0.15747 -0.25982 Z3 0.00000 0.00000 0.00540 0.00000 0.00000 X4 -0.01907 -0.01705 0.00000 -0.14859 0.00200 Y4 -0.00946 -0.01947 0.00000 -0.00203 0.08288 Z4 0.00000 0.00000 -0.00358 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.00708 X3 0.00000 0.55043 Y3 0.00000 0.00025 0.54560 Z3 -0.01060 0.00000 0.00000 0.01584 X4 0.00000 -0.28538 0.15722 0.00000 0.45304 Y4 0.00000 0.15365 -0.25965 0.00000 -0.14217 Z4 0.00708 0.00000 0.00000 -0.01064 0.00000 Y4 Z4 Y4 0.19624 Z4 0.00000 0.00713 ITU= 0 Eigenvalues --- 0.03179 0.05243 0.08467 0.42223 0.93237 Eigenvalues --- 0.98374 Angle between quadratic step and forces= 58.54 degrees. ClnCor: largest displacement from symmetrization is 8.20D-10 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.94D-15 for atom 4. TrRot= 0.000008 -0.000003 0.000000 0.000003 0.000000 0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.00029 0.00001 0.00000 0.00018 0.00021 -0.00009 Y1 -2.74857 -0.00001 0.00000 -0.00004 -0.00004 -2.74862 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -2.01826 -0.00010 0.00000 -0.00021 -0.00021 -2.01847 Y2 0.92920 -0.00004 0.00000 0.00016 0.00015 0.92935 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.00000 0.00010 0.00000 0.00010 0.00010 0.00010 Y3 2.19511 0.00005 0.00000 0.00006 0.00006 2.19517 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 2.01866 -0.00001 0.00000 -0.00010 -0.00010 2.01857 Y4 0.92937 -0.00001 0.00000 -0.00017 -0.00017 0.92920 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.000208 0.001800 YES RMS Displacement 0.000115 0.001200 YES Predicted change in Energy=-1.637175D-08 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 C1 Symmetry||0,1|Na,-0.000156,-1.454482,0.|O,-1.068017,0.491713,0. |N,0.,1.161601,0.|O,1.068231,0.491799,0.||Version=IA32W-G09RevB.01|Sta te=1-A'|HF=-367.5259533|RMSD=5.113e-009|RMSF=4.519e-005|ZeroPoint=0.00 9804|Thermal=0.0140585|Dipole=-0.0006255,-2.8958898,0.|DipoleDeriv=0.6 809077,0.0000295,0.0000004,0.0000302,0.7316145,-0.000001,-0.0000005,0. 0000005,0.8083699,-1.3417488,0.1061399,0.0000002,-0.7249813,-0.1336653 ,0.0000045,0.0000007,-0.0000005,-0.4343886,2.0023815,-0.0000187,-0.000 0015,0.000256,-0.4640339,-0.0000066,-0.0000012,0.0000008,0.0605182,-1. 3415405,-0.1061506,0.0000008,0.7246951,-0.1339152,0.0000031,0.000001,- 0.0000008,-0.4344994|Polar=30.4079448,-0.0000496,37.6261735,-0.0000791 ,0.0002162,16.3856566|PG=CS [SG(N1Na1O2)]|NImag=0||0.01748483,-0.00002 581,0.06513670,0.,0.,0.00175185,-0.01907347,0.01707598,0.00000002,0.45 336334,0.00948609,-0.01952609,0.00000001,0.14242082,0.19646046,0.,0.00 000003,-0.00357217,-0.00000005,-0.00000005,0.00708399,0.02065691,0.000 00033,-0.00000002,-0.28570249,-0.15390327,0.00000001,0.55042686,0.0000 0175,-0.02613649,-0.00000002,-0.15747154,-0.25981678,0.00000008,0.0002 4795,0.54560460,0.,-0.00000005,0.00539891,0.00000009,0.00000009,-0.010 59523,-0.00000003,-0.00000013,0.01583601,-0.01906826,-0.01705050,0.,-0 .14858738,0.00199636,0.00000003,-0.28538128,0.15722184,-0.00000005,0.4 5303692,-0.00946202,-0.01947412,0.00000002,-0.00202526,0.08288241,-0.0 0000005,0.15365498,-0.25965132,0.00000009,-0.14216769,0.19624303,0.,0. 00000003,-0.00357860,-0.00000006,-0.00000005,0.00708340,0.00000003,0.0 0000008,-0.01063969,0.00000003,-0.00000006,0.00713489||-0.00001441,0.0 0000598,0.,0.00010022,0.00004155,0.,-0.00009658,-0.00005474,0.,0.00001 077,0.00000721,0.|||@ At the touch of love, everyone becomves a poet. -- Plato Job cpu time: 0 days 0 hours 1 minutes 51.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 14 15:07:13 2011.