Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395574/Gau-527547.inp" -scrdir="/scratch/webmo-1704971/395574/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 527548. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 9-Aug-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ----------- O3N(-1) D3h ----------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 N O 1 B1 O 1 B2 2 A1 O 1 B3 2 A2 3 D1 0 Variables: B1 1.26 B2 1.26 B3 1.26 A1 120. A2 120. D1 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.260000 3 8 0 1.091192 0.000000 -0.630000 4 8 0 -1.091192 0.000000 -0.630000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 O 1.260000 0.000000 3 O 1.260000 2.182384 0.000000 4 O 1.260000 2.182384 2.182384 0.000000 Stoichiometry NO3(1-) Framework group D3H[O(N),3C2(O)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 8 0 -0.000000 1.260000 -0.000000 3 8 0 -1.091192 -0.630000 -0.000000 4 8 0 1.091192 -0.630000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.2679224 13.2679224 6.6339612 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1826000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4565000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** There are 51 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 33 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 31 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.1124822535 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 1.30D-03 NBF= 45 12 31 20 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 45 12 31 20 ExpMin= 6.39D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (E') (E') (A1') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A2') (E') (E') (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (E') (E') (E") (E") (E') (E') (A2') (A2") (A1') (E') (E') (E") (E") (A1") (E') (E') (A1') (E') (E') (A2') (A2") (A1') (E") (E") (A1') (E') (E') (E') (E') (A2") (E') (E') (A1') (E") (E") (E') (E') (A2') (E") (E") (A2") (E') (E') (A1') (E') (E') (A1") (E") (E") (A1') (E') (E') (E") (E") (A2") (A2') (E') (E') (A1') (E') (E') (A1') (A1') (E') (E') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=32428609. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -280.464264382 A.U. after 11 cycles NFock= 11 Conv=0.13D-08 -V/T= 2.0030 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (A1') (A1') (E') (E') (A1') (A2") (E') (E') (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A2") (A1') (E') (E') (E") (E") (A1') (A2') (E') (E') (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (E') (E') (E") (E") (E') (E') (A2') (A2") (A1') (E') (E') (E") (E") (A1") (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E") (E") (A1') (E') (E') (E') (E') (A2") (E') (E') (A1') (E") (E") (E') (E') (E") (E") (A2') (A2") (E') (E') (A1') (E') (E') (E") (E") (A1") (A1') (E') (E') (E") (E") (A2") (A2') (E') (E') (A1') (E') (E') (A1') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -18.92259 -18.92259 -18.92255 -14.36183 -1.02507 Alpha occ. eigenvalues -- -0.81003 -0.81003 -0.39629 -0.32784 -0.30634 Alpha occ. eigenvalues -- -0.30634 -0.11428 -0.11428 -0.09382 -0.09382 Alpha occ. eigenvalues -- -0.04230 Alpha virt. eigenvalues -- 0.16578 0.20076 0.24084 0.24084 0.28096 Alpha virt. eigenvalues -- 0.34216 0.34588 0.34588 0.36757 0.36757 Alpha virt. eigenvalues -- 0.42392 0.42676 0.43871 0.43871 0.45386 Alpha virt. eigenvalues -- 0.49600 0.57145 0.57145 0.58285 0.58285 Alpha virt. eigenvalues -- 0.93357 1.01699 1.05780 1.05780 1.16227 Alpha virt. eigenvalues -- 1.20341 1.20341 1.23528 1.23528 1.24528 Alpha virt. eigenvalues -- 1.24528 1.28666 1.28666 1.34050 1.34500 Alpha virt. eigenvalues -- 1.55443 1.63782 1.63782 1.73467 1.73467 Alpha virt. eigenvalues -- 1.75019 1.79289 1.79459 1.79459 2.00847 Alpha virt. eigenvalues -- 2.00847 2.08628 2.12607 2.13055 2.45199 Alpha virt. eigenvalues -- 2.45199 2.63724 2.66165 2.66165 2.90046 Alpha virt. eigenvalues -- 2.90046 3.90963 4.44058 4.44058 4.91555 Alpha virt. eigenvalues -- 4.92931 4.92931 5.11348 5.11348 5.19445 Alpha virt. eigenvalues -- 5.19445 5.22022 5.25751 5.53655 5.53655 Alpha virt. eigenvalues -- 5.76752 6.42519 6.42519 6.95974 6.95974 Alpha virt. eigenvalues -- 6.95999 6.97256 6.98518 6.98518 7.15590 Alpha virt. eigenvalues -- 7.15590 7.17441 7.24330 7.31995 7.31995 Alpha virt. eigenvalues -- 7.40787 7.44394 7.44394 35.65365 50.05923 Alpha virt. eigenvalues -- 50.21296 50.21296 Molecular Orbital Coefficients: 1 2 3 4 5 (E')--O (E')--O (A1')--O (A1')--O (A1')--O Eigenvalues -- -18.92259 -18.92259 -18.92255 -14.36183 -1.02507 1 1 N 1S 0.00000 -0.00000 0.00002 0.55759 -0.09470 2 2S 0.00000 0.00000 -0.00005 0.46569 -0.14865 3 2PX -0.00029 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00029 0.00000 -0.00000 -0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -0.00000 0.00028 0.01492 0.42891 7 3PX -0.00003 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00003 0.00000 -0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 -0.00000 0.00906 -0.00079 0.13001 11 4PX -0.00481 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00481 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.00000 0.00000 -0.01403 -0.00647 0.11421 15 5PX 0.00741 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 -0.00741 -0.00000 -0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00000 -0.00000 0.00011 -0.00045 -0.01089 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 -0.00024 -0.00000 -0.00000 0.00000 22 6D-2 0.00024 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 -0.00083 -0.00094 -0.00507 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00176 0.00000 0.00000 -0.00000 27 7D-2 -0.00176 0.00000 0.00000 0.00000 0.00000 28 2 O 1S 0.00000 0.45015 0.31831 -0.00003 -0.04764 29 2S 0.00000 0.38351 0.27125 -0.00005 -0.07588 30 2PX -0.00003 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 -0.00105 -0.00087 -0.00033 -0.04658 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.00000 0.01170 0.00784 0.00077 0.21502 34 3PX 0.00009 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 -0.00050 0.00035 0.00068 -0.07516 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S 0.00000 -0.01034 -0.00819 -0.00336 0.15255 38 4PX 0.00200 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00240 0.00224 0.00194 -0.03564 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S 0.00000 0.01187 0.00684 0.00335 -0.05504 42 5PX -0.00162 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 -0.00224 -0.00146 -0.00143 0.01701 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 0.00000 -0.00016 -0.00005 -0.00011 -0.00280 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 0.00000 -0.00022 -0.00015 -0.00019 -0.00471 49 6D-2 0.00013 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 0.00034 0.00019 0.00077 -0.00562 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 0.00000 0.00026 0.00047 0.00124 -0.01281 54 7D-2 -0.00087 0.00000 0.00000 0.00000 0.00000 55 3 O 1S 0.38984 -0.22507 0.31831 -0.00003 -0.04764 56 2S 0.33213 -0.19175 0.27125 -0.00005 -0.07588 57 2PX 0.00078 -0.00047 0.00075 0.00029 0.04034 58 2PY 0.00047 -0.00024 0.00043 0.00016 0.02329 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.01013 -0.00585 0.00784 0.00077 0.21502 61 3PX 0.00040 -0.00018 -0.00030 -0.00059 0.06509 62 3PY 0.00018 -0.00019 -0.00017 -0.00034 0.03758 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S -0.00895 0.00517 -0.00819 -0.00336 0.15255 65 4PX -0.00130 0.00190 -0.00194 -0.00168 0.03086 66 4PY -0.00190 -0.00090 -0.00112 -0.00097 0.01782 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5S 0.01028 -0.00593 0.00684 0.00335 -0.05504 69 5PX 0.00128 -0.00167 0.00127 0.00123 -0.01473 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0.00000 -0.00000 -0.00000 88 3PX -0.00000 -0.00000 0.00000 0.00000 0.00003 89 3PY 0.00000 0.00000 0.00000 -0.00000 -0.00000 90 3PZ -0.00000 0.00000 0.00001 -0.00000 0.00000 91 4S -0.00000 -0.00003 0.00000 -0.00000 -0.00010 92 4PX -0.00000 -0.00003 0.00000 0.00000 -0.00006 93 4PY 0.00000 0.00000 0.00000 -0.00000 -0.00000 94 4PZ -0.00000 0.00000 -0.00001 -0.00000 0.00000 95 5S 0.00000 -0.00000 -0.00000 0.00000 -0.00016 96 5PX -0.00000 -0.00000 -0.00000 0.00000 -0.00003 97 5PY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 98 5PZ -0.00000 0.00000 -0.00014 -0.00000 0.00000 99 6D 0 0.00000 -0.00000 0.00000 0.00000 0.00000 100 6D+1 -0.00000 0.00000 0.00000 0.00000 -0.00000 101 6D-1 0.00000 -0.00000 -0.00000 0.00000 -0.00000 102 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 103 6D-2 -0.00000 0.00000 0.00000 -0.00000 -0.00000 104 7D 0 0.00000 -0.00000 0.00000 0.00000 0.00001 105 7D+1 0.00000 0.00000 0.00002 -0.00000 0.00000 106 7D-1 0.00000 -0.00000 0.00000 0.00000 -0.00000 107 7D+2 -0.00000 0.00001 0.00000 0.00000 0.00002 108 7D-2 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 81 82 83 84 85 81 7D-2 0.00106 82 4 O 1S 0.00000 0.63984 83 2S 0.00000 0.51343 0.52364 84 2PX -0.00000 0.00000 0.00000 0.12320 85 2PY -0.00000 0.00000 0.00000 -0.00000 0.16245 86 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 87 3S -0.00000 -0.04715 -0.09094 0.00000 0.00000 88 3PX -0.00000 0.00000 0.00000 0.10853 -0.00000 89 3PY -0.00002 0.00000 0.00000 -0.00000 0.14343 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4S -0.00000 -0.02346 -0.03880 0.00000 0.00000 92 4PX -0.00000 0.00000 0.00000 0.02600 -0.00000 93 4PY -0.00018 0.00000 0.00000 -0.00000 0.04024 94 4PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 95 5S 0.00000 0.00194 0.00240 0.00000 0.00000 96 5PX 0.00000 0.00000 0.00000 0.00142 -0.00000 97 5PY -0.00004 0.00000 0.00000 -0.00000 0.00281 98 5PZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 99 6D 0 -0.00000 0.00000 0.00000 0.00000 0.00000 100 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 101 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 102 6D+2 0.00000 -0.00000 -0.00000 0.00000 0.00000 103 6D-2 -0.00000 -0.00000 -0.00000 0.00000 0.00000 104 7D 0 0.00000 -0.00000 0.00000 0.00000 0.00000 105 7D+1 0.00000 -0.00000 -0.00000 0.00000 0.00000 106 7D-1 -0.00000 -0.00000 -0.00000 0.00000 0.00000 107 7D+2 -0.00000 -0.00000 -0.00000 0.00000 0.00000 108 7D-2 -0.00001 -0.00000 -0.00000 0.00000 0.00000 86 87 88 89 90 86 2PZ 0.14511 87 3S 0.00000 0.69873 88 3PX -0.00000 0.00000 0.25553 89 3PY -0.00000 0.00000 -0.00000 0.33826 90 3PZ 0.12961 0.00000 -0.00000 0.00000 0.30909 91 4S 0.00000 0.47458 0.00000 0.00000 0.00000 92 4PX -0.00000 0.00000 0.11863 -0.00000 -0.00000 93 4PY -0.00000 0.00000 -0.00000 0.18407 -0.00000 94 4PZ 0.03717 0.00000 -0.00000 0.00000 0.17188 95 5S 0.00000 -0.02135 0.00000 0.00000 0.00000 96 5PX -0.00000 0.00000 0.00824 -0.00000 -0.00000 97 5PY 0.00000 0.00000 -0.00000 0.01668 0.00000 98 5PZ 0.00293 0.00000 -0.00000 -0.00000 0.01759 99 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 100 6D+1 0.00000 -0.00000 0.00000 0.00000 0.00000 101 6D-1 0.00000 -0.00000 0.00000 0.00000 0.00000 102 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 103 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 104 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 105 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 4S 0.59996 92 4PX 0.00000 0.14639 93 4PY 0.00000 -0.00000 0.26082 94 4PZ 0.00000 -0.00000 -0.00000 0.24555 95 5S -0.03100 0.00000 0.00000 0.00000 0.05900 96 5PX 0.00000 0.02093 -0.00000 -0.00000 0.00000 97 5PY 0.00000 -0.00000 0.04533 0.00000 0.00000 98 5PZ 0.00000 -0.00000 -0.00000 0.04804 0.00000 99 6D 0 -0.00000 0.00000 0.00000 0.00000 0.00000 100 6D+1 -0.00000 0.00000 0.00000 0.00000 0.00000 101 6D-1 -0.00000 0.00000 0.00000 0.00000 -0.00000 102 6D+2 -0.00000 0.00000 0.00000 0.00000 -0.00000 103 6D-2 -0.00000 0.00000 0.00000 0.00000 -0.00000 104 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 105 7D+1 -0.00000 0.00000 0.00000 0.00000 0.00000 106 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 7D+2 -0.00000 0.00000 0.00000 0.00000 -0.00000 108 7D-2 0.00000 0.00000 0.00000 0.00000 -0.00000 96 97 98 99 100 96 5PX 0.01183 97 5PY -0.00000 0.01957 98 5PZ -0.00000 -0.00000 0.02343 99 6D 0 0.00000 0.00000 0.00000 0.00008 100 6D+1 0.00000 0.00000 0.00000 -0.00000 0.00007 101 6D-1 0.00000 0.00000 0.00000 -0.00000 0.00000 102 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 103 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 104 7D 0 0.00000 0.00000 0.00000 0.00007 0.00000 105 7D+1 0.00000 0.00000 0.00000 0.00000 0.00014 106 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 7D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 108 7D-2 0.00000 0.00000 0.00000 0.00000 -0.00000 101 102 103 104 105 101 6D-1 0.00002 102 6D+2 -0.00000 0.00013 103 6D-2 0.00000 0.00000 0.00022 104 7D 0 0.00000 -0.00000 0.00000 0.00034 105 7D+1 0.00000 -0.00000 -0.00000 0.00000 0.00128 106 7D-1 0.00005 0.00000 -0.00000 0.00000 0.00000 107 7D+2 0.00000 0.00015 0.00000 0.00000 -0.00000 108 7D-2 -0.00000 0.00000 0.00020 0.00000 -0.00000 106 107 108 106 7D-1 0.00043 107 7D+2 0.00000 0.00101 108 7D-2 -0.00000 0.00000 0.00106 Gross orbital populations: 1 1 1 N 1S 1.09508 2 2S 0.89609 3 2PX 0.25387 4 2PY 0.25387 5 2PZ 0.23411 6 3S 0.91840 7 3PX 0.57093 8 3PY 0.57093 9 3PZ 0.53776 10 4S 0.28238 11 4PX 0.02894 12 4PY 0.02894 13 4PZ 0.32743 14 5S 0.15155 15 5PX 0.15945 16 5PY 0.15945 17 5PZ 0.04990 18 6D 0 0.00165 19 6D+1 0.00378 20 6D-1 0.00378 21 6D+2 0.00980 22 6D-2 0.00980 23 7D 0 0.00311 24 7D+1 0.05482 25 7D-1 0.05482 26 7D+2 0.11481 27 7D-2 0.11481 28 2 O 1S 1.08402 29 2S 0.90901 30 2PX 0.39688 31 2PY 0.24066 32 2PZ 0.32039 33 3S 1.02066 34 3PX 0.79037 35 3PY 0.53684 36 3PZ 0.65997 37 4S 0.91994 38 4PX 0.61876 39 4PY 0.28692 40 4PZ 0.53176 41 5S -0.11704 42 5PX 0.07103 43 5PY 0.01249 44 5PZ 0.05419 45 6D 0 0.00050 46 6D+1 0.00001 47 6D-1 0.00058 48 6D+2 0.00159 49 6D-2 0.00046 50 7D 0 0.00335 51 7D+1 0.00008 52 7D-1 0.01087 53 7D+2 0.01082 54 7D-2 0.00480 55 3 O 1S 1.08402 56 2S 0.90901 57 2PX 0.27971 58 2PY 0.35782 59 2PZ 0.32039 60 3S 1.02066 61 3PX 0.60022 62 3PY 0.72698 63 3PZ 0.65997 64 4S 0.91994 65 4PX 0.36988 66 4PY 0.53580 67 4PZ 0.53176 68 5S -0.11704 69 5PX 0.02712 70 5PY 0.05639 71 5PZ 0.05419 72 6D 0 0.00050 73 6D+1 0.00044 74 6D-1 0.00015 75 6D+2 0.00074 76 6D-2 0.00131 77 7D 0 0.00335 78 7D+1 0.00817 79 7D-1 0.00278 80 7D+2 0.00631 81 7D-2 0.00932 82 4 O 1S 1.08402 83 2S 0.90901 84 2PX 0.27971 85 2PY 0.35782 86 2PZ 0.32039 87 3S 1.02066 88 3PX 0.60022 89 3PY 0.72698 90 3PZ 0.65997 91 4S 0.91994 92 4PX 0.36988 93 4PY 0.53580 94 4PZ 0.53176 95 5S -0.11704 96 5PX 0.02712 97 5PY 0.05639 98 5PZ 0.05419 99 6D 0 0.00050 100 6D+1 0.00044 101 6D-1 0.00015 102 6D+2 0.00074 103 6D-2 0.00131 104 7D 0 0.00335 105 7D+1 0.00817 106 7D-1 0.00278 107 7D+2 0.00631 108 7D-2 0.00932 Condensed to atoms (all electrons): 1 2 3 4 1 N 5.725198 0.388352 0.388352 0.388352 2 O 0.388352 8.294636 -0.156536 -0.156536 3 O 0.388352 -0.156536 8.294636 -0.156536 4 O 0.388352 -0.156536 -0.156536 8.294636 Mulliken charges: 1 1 N 0.109746 2 O -0.369915 3 O -0.369915 4 O -0.369915 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.109746 2 O -0.369915 3 O -0.369915 4 O -0.369915 Electronic spatial extent (au): = 198.9271 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.7827 YY= -30.7827 ZZ= -22.9847 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5993 YY= -2.5993 ZZ= 5.1987 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -2.6997 ZZZ= 0.0000 XYY= 0.0000 XXY= 2.6997 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -121.8477 YYYY= -121.8477 ZZZZ= -21.2848 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -40.6159 XXZZ= -23.0987 YYZZ= -23.0987 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.171124822535D+02 E-N=-9.045727390949D+02 KE= 2.796338113525D+02 Symmetry A1 KE= 1.872559432719D+02 Symmetry A2 KE= 4.776277150611D+00 Symmetry B1 KE= 7.919140076756D+01 Symmetry B2 KE= 8.410190162466D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -18.922589 29.128937 2 (E')--O -18.922589 29.128937 3 (A1')--O -18.922554 29.132607 4 (A1')--O -14.361826 22.062585 5 (A1')--O -1.025066 2.520222 6 (E')--O -0.810028 2.846494 7 (E')--O -0.810028 2.846494 8 (A1')--O -0.396288 3.048601 9 (A2")--O -0.327835 1.816957 10 (E')--O -0.306336 2.541556 11 (E')--O -0.306336 2.541556 12 (E')--O -0.114276 2.346970 13 (E')--O -0.114276 2.346970 14 (E")--O -0.093816 2.388139 15 (E")--O -0.093816 2.388139 16 (A2')--O -0.042300 2.731744 17 (A2")--V 0.165781 2.613408 18 (A1')--V 0.200762 0.415281 19 (E')--V 0.240839 0.376260 20 (E')--V 0.240839 0.376260 21 (A2")--V 0.280961 0.575777 22 (A1')--V 0.342162 0.621537 23 (E')--V 0.345878 0.571315 24 (E')--V 0.345878 0.571315 25 (E")--V 0.367571 0.560325 26 (E")--V 0.367571 0.560325 27 (A1')--V 0.423923 3.678722 28 (A2')--V 0.426758 0.526272 29 (E')--V 0.438711 0.423269 30 (E')--V 0.438711 0.423269 31 (A2")--V 0.453859 0.722214 32 (A1')--V 0.495998 0.825303 33 (E')--V 0.571448 2.192805 34 (E')--V 0.571448 2.192805 35 (E')--V 0.582852 2.731870 36 (E')--V 0.582852 2.731870 37 (A2")--V 0.933573 1.989832 38 (A1')--V 1.016989 2.473943 39 (E')--V 1.057797 1.982407 40 (E')--V 1.057797 1.982407 41 (A1')--V 1.162275 2.287741 42 (E")--V 1.203414 2.113460 43 (E")--V 1.203414 2.113460 44 (E')--V 1.235280 2.512186 45 (E')--V 1.235280 2.512186 46 (E")--V 1.245284 2.540070 47 (E")--V 1.245284 2.540070 48 (E')--V 1.286665 2.186736 49 (E')--V 1.286665 2.186736 50 (A2')--V 1.340504 2.612460 51 (A2")--V 1.345005 2.634028 52 (A1')--V 1.554434 2.958338 53 (E')--V 1.637825 2.416728 54 (E')--V 1.637825 2.416728 55 (E")--V 1.734665 2.433789 56 (E")--V 1.734665 2.433789 57 (A1")--V 1.750186 2.356792 58 (A1')--V 1.792891 3.915860 59 (E')--V 1.794594 4.097076 60 (E')--V 1.794594 4.097076 61 (E')--V 2.008467 3.507741 62 (E')--V 2.008467 3.507741 63 (A2')--V 2.086278 3.081518 64 (A1')--V 2.126069 3.128926 65 (A2")--V 2.130551 3.107560 66 (E")--V 2.451993 3.134980 67 (E")--V 2.451993 3.134980 68 (A1')--V 2.637242 4.513927 69 (E')--V 2.661650 4.066626 70 (E')--V 2.661650 4.066626 71 (E')--V 2.900464 4.482620 72 (E')--V 2.900464 4.482620 73 (A2")--V 3.909628 8.856720 74 (E')--V 4.440581 10.166138 75 (E')--V 4.440581 10.166138 76 (A1')--V 4.915553 8.062433 77 (E")--V 4.929312 7.602759 78 (E")--V 4.929312 7.602759 79 (E')--V 5.113485 9.330675 80 (E')--V 5.113485 9.330675 81 (E")--V 5.194453 11.497530 82 (E")--V 5.194453 11.497530 83 (A2')--V 5.220224 11.737559 84 (A2")--V 5.257511 11.822758 85 (E')--V 5.536545 10.637572 86 (E')--V 5.536545 10.637572 87 (A1')--V 5.767525 11.853200 88 (E')--V 6.425190 12.079779 89 (E')--V 6.425190 12.079779 90 (E")--V 6.959737 10.164779 91 (E")--V 6.959737 10.164779 92 (A1")--V 6.959992 10.159991 93 (A1')--V 6.972563 10.190373 94 (E')--V 6.985185 10.238203 95 (E')--V 6.985185 10.238203 96 (E")--V 7.155904 10.361859 97 (E")--V 7.155904 10.361859 98 (A2")--V 7.174415 10.392809 99 (A2')--V 7.243301 10.472553 100 (E')--V 7.319948 10.516411 101 (E')--V 7.319948 10.516411 102 (A1')--V 7.407872 10.701127 103 (E')--V 7.443940 10.732837 104 (E')--V 7.443940 10.732837 105 (A1')--V 35.653653 89.008227 106 (A1')--V 50.059233 123.735191 107 (E')--V 50.212959 123.683966 108 (E')--V 50.212959 123.683966 Total kinetic energy from orbitals= 2.796338113525D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: O3N(-1) D3h Storage needed: 35544 in NPA, 47023 in NBO (********** available) GSVD: LWork= 4710 too small for GESVD, short by 8685 words or 8685 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99976 -14.22896 2 N 1 S Val( 2S) 1.04471 -0.29770 3 N 1 S Ryd( 3S) 0.00058 1.83954 4 N 1 S Ryd( 5S) 0.00000 33.28160 5 N 1 S Ryd( 4S) 0.00000 1.90098 6 N 1 px Val( 2p) 1.02232 -0.05966 7 N 1 px Ryd( 4p) 0.01761 1.12433 8 N 1 px Ryd( 3p) 0.00104 0.78913 9 N 1 px Ryd( 5p) 0.00005 4.06944 10 N 1 py Val( 2p) 1.02232 -0.05966 11 N 1 py Ryd( 4p) 0.01761 1.12433 12 N 1 py Ryd( 3p) 0.00104 0.78913 13 N 1 py Ryd( 5p) 0.00005 4.06944 14 N 1 pz Val( 2p) 1.15422 -0.10357 15 N 1 pz Ryd( 4p) 0.00295 0.86859 16 N 1 pz Ryd( 3p) 0.00000 0.84297 17 N 1 pz Ryd( 5p) 0.00012 3.51326 18 N 1 dxy Ryd( 3d) 0.00300 3.41100 19 N 1 dxy Ryd( 4d) 0.00008 4.93361 20 N 1 dxz Ryd( 3d) 0.00232 3.02458 21 N 1 dxz Ryd( 4d) 0.00005 4.19986 22 N 1 dyz Ryd( 3d) 0.00232 3.02458 23 N 1 dyz Ryd( 4d) 0.00005 4.19986 24 N 1 dx2y2 Ryd( 3d) 0.00300 3.41100 25 N 1 dx2y2 Ryd( 4d) 0.00008 4.93361 26 N 1 dz2 Ryd( 3d) 0.00023 3.01682 27 N 1 dz2 Ryd( 4d) 0.00007 4.19384 28 O 2 S Cor( 1S) 1.99980 -18.72539 29 O 2 S Val( 2S) 1.77521 -0.68993 30 O 2 S Ryd( 4S) 0.00074 1.61118 31 O 2 S Ryd( 3S) 0.00044 1.45599 32 O 2 S Ryd( 5S) 0.00000 49.80043 33 O 2 px Val( 2p) 1.91533 -0.07379 34 O 2 px Ryd( 3p) 0.00236 0.65107 35 O 2 px Ryd( 4p) 0.00007 1.41284 36 O 2 px Ryd( 5p) 0.00001 5.03724 37 O 2 py Val( 2p) 1.24801 -0.04362 38 O 2 py Ryd( 3p) 0.00273 0.60048 39 O 2 py Ryd( 4p) 0.00010 1.36724 40 O 2 py Ryd( 5p) 0.00016 5.44549 41 O 2 pz Val( 2p) 1.60544 -0.06911 42 O 2 pz Ryd( 3p) 0.00178 0.61414 43 O 2 pz Ryd( 4p) 0.00012 1.29148 44 O 2 pz Ryd( 5p) 0.00000 4.95590 45 O 2 dxy Ryd( 3d) 0.00416 2.04135 46 O 2 dxy Ryd( 4d) 0.00004 7.18328 47 O 2 dxz Ryd( 3d) 0.00035 1.70006 48 O 2 dxz Ryd( 4d) 0.00002 6.91776 49 O 2 dyz Ryd( 3d) 0.00489 1.80597 50 O 2 dyz Ryd( 4d) 0.00006 7.03732 51 O 2 dx2y2 Ryd( 3d) 0.00494 2.18830 52 O 2 dx2y2 Ryd( 4d) 0.00004 7.18793 53 O 2 dz2 Ryd( 3d) 0.00132 1.87213 54 O 2 dz2 Ryd( 4d) 0.00002 7.02129 55 O 3 S Cor( 1S) 1.99980 -18.72539 56 O 3 S Val( 2S) 1.77521 -0.68993 57 O 3 S Ryd( 4S) 0.00074 1.61118 58 O 3 S Ryd( 3S) 0.00044 1.45599 59 O 3 S Ryd( 5S) 0.00000 49.80043 60 O 3 px Val( 2p) 1.41484 -0.05116 61 O 3 px Ryd( 3p) 0.00264 0.61313 62 O 3 px Ryd( 4p) 0.00010 1.37864 63 O 3 px Ryd( 5p) 0.00012 5.34343 64 O 3 py Val( 2p) 1.74850 -0.06625 65 O 3 py Ryd( 3p) 0.00245 0.63842 66 O 3 py Ryd( 4p) 0.00008 1.40144 67 O 3 py Ryd( 5p) 0.00005 5.13930 68 O 3 pz Val( 2p) 1.60544 -0.06911 69 O 3 pz Ryd( 3p) 0.00178 0.61414 70 O 3 pz Ryd( 4p) 0.00012 1.29148 71 O 3 pz Ryd( 5p) 0.00000 4.95590 72 O 3 dxy Ryd( 3d) 0.00474 2.15156 73 O 3 dxy Ryd( 4d) 0.00004 7.18677 74 O 3 dxz Ryd( 3d) 0.00375 1.77949 75 O 3 dxz Ryd( 4d) 0.00005 7.00743 76 O 3 dyz Ryd( 3d) 0.00149 1.72653 77 O 3 dyz Ryd( 4d) 0.00003 6.94765 78 O 3 dx2y2 Ryd( 3d) 0.00435 2.07809 79 O 3 dx2y2 Ryd( 4d) 0.00004 7.18444 80 O 3 dz2 Ryd( 3d) 0.00132 1.87213 81 O 3 dz2 Ryd( 4d) 0.00002 7.02129 82 O 4 S Cor( 1S) 1.99980 -18.72539 83 O 4 S Val( 2S) 1.77521 -0.68993 84 O 4 S Ryd( 4S) 0.00074 1.61118 85 O 4 S Ryd( 3S) 0.00044 1.45599 86 O 4 S Ryd( 5S) 0.00000 49.80043 87 O 4 px Val( 2p) 1.41484 -0.05116 88 O 4 px Ryd( 3p) 0.00264 0.61313 89 O 4 px Ryd( 4p) 0.00010 1.37864 90 O 4 px Ryd( 5p) 0.00012 5.34343 91 O 4 py Val( 2p) 1.74850 -0.06625 92 O 4 py Ryd( 3p) 0.00245 0.63842 93 O 4 py Ryd( 4p) 0.00008 1.40144 94 O 4 py Ryd( 5p) 0.00005 5.13930 95 O 4 pz Val( 2p) 1.60544 -0.06911 96 O 4 pz Ryd( 3p) 0.00178 0.61414 97 O 4 pz Ryd( 4p) 0.00012 1.29148 98 O 4 pz Ryd( 5p) 0.00000 4.95590 99 O 4 dxy Ryd( 3d) 0.00474 2.15156 100 O 4 dxy Ryd( 4d) 0.00004 7.18677 101 O 4 dxz Ryd( 3d) 0.00375 1.77949 102 O 4 dxz Ryd( 4d) 0.00005 7.00743 103 O 4 dyz Ryd( 3d) 0.00149 1.72653 104 O 4 dyz Ryd( 4d) 0.00003 6.94765 105 O 4 dx2y2 Ryd( 3d) 0.00435 2.07809 106 O 4 dx2y2 Ryd( 4d) 0.00004 7.18444 107 O 4 dz2 Ryd( 3d) 0.00132 1.87213 108 O 4 dz2 Ryd( 4d) 0.00002 7.02129 WARNING: Population inversion found on atom N 1 Population inversion found on atom O 2 Population inversion found on atom O 3 Population inversion found on atom O 4 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.70442 1.99976 4.24356 0.05225 6.29558 O 2 -0.56814 1.99980 6.54399 0.02436 8.56814 O 3 -0.56814 1.99980 6.54399 0.02436 8.56814 O 4 -0.56814 1.99980 6.54399 0.02436 8.56814 ======================================================================= * Total * -1.00000 7.99915 23.87552 0.12533 32.00000 Natural Population -------------------------------------------------------- Core 7.99915 ( 99.9894% of 8) Valence 23.87552 ( 99.4813% of 24) Natural Minimal Basis 31.87467 ( 99.6083% of 32) Natural Rydberg Basis 0.12533 ( 0.3917% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.04)2p( 3.20)3d( 0.01)4p( 0.04) O 2 [core]2S( 1.78)2p( 4.77)3p( 0.01)3d( 0.02) O 3 [core]2S( 1.78)2p( 4.77)3p( 0.01)3d( 0.02) O 4 [core]2S( 1.78)2p( 4.77)3p( 0.01)3d( 0.02) 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 30.91346 1.08654 4 6 0 6 1 1 0.36 2(2) 1.90 30.91346 1.08654 4 6 0 6 1 1 0.36 3(1) 1.80 30.91346 1.08654 4 6 0 6 1 1 0.36 4(2) 1.80 30.91346 1.08654 4 6 0 6 1 1 0.36 5(1) 1.70 30.91346 1.08654 4 6 0 6 1 1 0.36 6(2) 1.70 30.91346 1.08654 4 6 0 6 1 1 0.36 7(1) 1.60 30.52759 1.47241 4 3 0 9 0 1 0.36 8(2) 1.60 30.52759 1.47241 4 3 0 9 0 1 0.36 9(1) 1.50 30.52759 1.47241 4 3 0 9 0 1 0.36 10(2) 1.50 30.52759 1.47241 4 3 0 9 0 1 0.36 11(1) 1.90 30.91346 1.08654 4 6 0 6 1 1 0.36 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure --- Apparent excited state configuration --- The following "inverted" NBO labels reflect the actual hybrid overlap: NBO 5 has been relabelled BD* NBO 17 has been relabelled RY -------------------------------------------------------- Core 7.99915 ( 99.989% of 8) Valence Lewis 20.93526 ( 87.230% of 24) ================== ============================ Total Lewis 28.93441 ( 90.420% of 32) ----------------------------------------------------- Valence non-Lewis 3.01098 ( 9.409% of 32) Rydberg non-Lewis 0.05461 ( 0.171% of 32) ================== ============================ Total non-Lewis 3.06559 ( 9.580% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99744) BD ( 1) N 1 - O 2 ( 49.50%) 0.7036* N 1 s( 33.33%)p 2.00( 66.61%)d 0.00( 0.06%) 0.0001 0.5773 0.0012 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8150 -0.0432 -0.0048 -0.0041 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0227 -0.0075 -0.0060 -0.0044 ( 50.50%) 0.7106* O 2 s( 22.12%)p 3.50( 77.39%)d 0.02( 0.49%) 0.0000 0.4697 -0.0242 -0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8786 0.0435 0.0075 0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0616 -0.0057 -0.0327 -0.0035 2. (1.99744) BD ( 1) N 1 - O 3 ( 49.50%) 0.7036* N 1 s( 33.33%)p 2.00( 66.61%)d 0.00( 0.06%) 0.0001 0.5773 0.0012 -0.0000 0.0000 -0.7058 0.0374 0.0042 0.0035 -0.4075 0.0216 0.0024 0.0020 0.0000 0.0000 0.0000 0.0000 0.0196 0.0065 0.0000 0.0000 0.0000 0.0000 0.0113 0.0037 -0.0060 -0.0044 ( 50.50%) 0.7106* O 3 s( 22.12%)p 3.50( 77.39%)d 0.02( 0.49%) 0.0000 0.4697 -0.0242 -0.0049 0.0000 0.7609 -0.0376 -0.0065 -0.0048 0.4393 -0.0217 -0.0037 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0533 0.0050 0.0000 0.0000 0.0000 0.0000 0.0308 0.0029 -0.0327 -0.0035 3. (1.99744) BD ( 1) N 1 - O 4 ( 49.50%) 0.7036* N 1 s( 33.33%)p 2.00( 66.61%)d 0.00( 0.06%) 0.0001 0.5773 0.0012 -0.0000 0.0000 0.7058 -0.0374 -0.0042 -0.0035 -0.4075 0.0216 0.0024 0.0020 0.0000 0.0000 0.0000 0.0000 -0.0196 -0.0065 0.0000 0.0000 0.0000 0.0000 0.0113 0.0037 -0.0060 -0.0044 ( 50.50%) 0.7106* O 4 s( 22.12%)p 3.50( 77.39%)d 0.02( 0.49%) 0.0000 0.4697 -0.0242 -0.0049 0.0000 -0.7609 0.0376 0.0065 0.0048 0.4393 -0.0217 -0.0037 -0.0028 0.0000 0.0000 0.0000 0.0000 -0.0533 -0.0050 0.0000 0.0000 0.0000 0.0000 0.0308 0.0029 -0.0327 -0.0035 4. (1.99742) BD ( 2) N 1 - O 4 ( 31.50%) 0.5612* N 1 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 0.0505 0.0013 0.0102 0.0000 0.0000 0.0356 -0.0050 -0.0205 0.0029 0.0000 0.0000 0.0000 0.0000 ( 68.50%) 0.8277* O 4 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 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 0.9984 -0.0026 0.0059 0.0011 0.0000 0.0000 -0.0481 -0.0005 0.0278 0.0003 0.0000 0.0000 0.0000 0.0000 5. (1.99726) BD*( 1) O 2 - O 3 ( 50.00%) 0.7071* O 2 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 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 0.9981 0.0251 -0.0013 0.0013 0.0000 0.0000 0.0094 -0.0023 -0.0545 0.0045 0.0000 0.0000 0.0000 0.0000 ( 50.00%) -0.7071* O 3 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) -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 0.9981 0.0251 -0.0013 0.0013 -0.0000 -0.0000 0.0519 -0.0050 0.0191 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 6. (1.22274) BD ( 1) O 2 - O 3 ( 50.00%) 0.7071* O 2 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 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 0.9981 0.0251 -0.0013 0.0013 0.0000 0.0000 0.0094 -0.0023 -0.0545 0.0045 0.0000 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* O 3 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) -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 0.9981 0.0251 -0.0013 0.0013 -0.0000 -0.0000 0.0519 -0.0050 0.0191 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 7. (1.99976) CR ( 1) N 1 s(100.00%) 1.0000 -0.0001 -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 8. (1.99979) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99979) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 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 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 10. (1.99979) CR ( 1) O 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0001 -0.0000 -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 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 11. (1.98219) LP ( 1) O 2 s( 77.87%)p 0.28( 22.12%)d 0.00( 0.02%) -0.0003 0.8824 0.0063 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.4702 -0.0059 -0.0017 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0106 0.0008 0.0082 0.0007 12. (1.91933) LP ( 2) O 2 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 0.0118 0.0021 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0440 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.98219) LP ( 1) O 3 s( 77.87%)p 0.28( 22.12%)d 0.00( 0.02%) -0.0003 0.8824 0.0063 0.0023 0.0000 -0.4072 0.0051 0.0015 -0.0037 -0.2351 0.0029 0.0008 -0.0021 0.0000 0.0000 0.0000 0.0000 -0.0092 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0053 -0.0004 0.0082 0.0007 14. (1.91933) LP ( 2) O 3 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.4995 -0.0059 -0.0011 -0.0002 0.8651 0.0102 0.0019 0.0003 0.0000 0.0000 0.0000 0.0000 0.0220 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0381 0.0012 0.0000 -0.0000 15. (1.98219) LP ( 1) O 4 s( 77.87%)p 0.28( 22.12%)d 0.00( 0.02%) -0.0003 0.8824 0.0063 0.0023 0.0000 0.4072 -0.0051 -0.0015 0.0037 -0.2351 0.0029 0.0008 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0092 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0053 -0.0004 0.0082 0.0007 16. (1.91933) LP ( 2) O 4 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.4995 0.0059 0.0011 0.0002 0.8651 0.0102 0.0019 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0220 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0381 0.0012 0.0000 -0.0000 17. (0.01821) RY ( 1) N 1 s( 0.00%)p 1.00( 94.68%)d 0.06( 5.32%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0580 0.9706 0.0236 -0.0279 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.2292 0.0253 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 18. (0.01821) RY*( 2) N 1 s( 0.00%)p 1.00( 94.68%)d 0.06( 5.32%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0580 0.9706 0.0236 -0.0279 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2292 0.0253 -0.0000 0.0000 19. (0.00435) RY*( 3) N 1 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 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 -0.0414 -0.0021 -0.0001 -0.0004 0.0000 0.0000 0.8567 -0.1214 -0.4946 0.0701 0.0000 0.0000 0.0000 0.0000 20. (0.00308) RY*( 4) N 1 s( 0.00%)p 1.00( 37.48%)d 1.67( 62.52%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0149 -0.2024 0.5775 -0.0041 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7901 0.0313 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 21. (0.00308) RY*( 5) N 1 s( 0.00%)p 1.00( 37.48%)d 1.67( 62.52%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0149 -0.2024 0.5775 -0.0041 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.7901 0.0313 -0.0000 0.0000 22. (0.00237) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.4951 -0.0702 0.8575 -0.1215 0.0000 0.0000 0.0000 0.0000 23. (0.00072) RY*( 7) N 1 s( 81.53%)p 0.00( 0.00%)d 0.23( 18.47%) 0.0000 -0.0056 0.9029 -0.0050 0.0003 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 -0.4222 0.0800 24. (0.00004) RY*( 8) N 1 s( 0.00%)p 1.00( 67.99%)d 0.47( 32.01%) 25. (0.00004) RY*( 9) N 1 s( 0.00%)p 1.00( 67.99%)d 0.47( 32.01%) 26. (0.00002) RY*(10) N 1 s( 27.71%)p 0.00( 0.00%)d 2.61( 72.29%) 27. (0.00000) RY*(11) N 1 s( 0.00%)p 1.00(100.00%) 28. (0.00000) RY*(12) N 1 s( 0.00%)p 1.00(100.00%) 29. (0.00000) RY*(13) N 1 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 30. (0.00000) RY*(14) N 1 s( 0.00%)p 1.00( 0.33%)d99.99( 99.67%) 31. (0.00000) RY*(15) N 1 s( 90.41%)p 0.00( 0.00%)d 0.11( 9.59%) 32. (0.00000) RY*(16) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 33. (0.00000) RY*(17) N 1 s( 99.97%)p 0.00( 0.00%)d 0.00( 0.03%) 34. (0.00000) RY*(18) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 35. (0.00000) RY*(19) N 1 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 36. (0.00000) RY*(20) N 1 s( 0.00%)p 1.00( 0.33%)d99.99( 99.67%) 37. (0.00000) RY*(21) N 1 s( 0.00%)p 1.00(100.00%) 38. (0.00000) RY*(22) N 1 s( 0.39%)p 0.00( 0.00%)d99.99( 99.61%) 39. (0.00217) RY*( 1) O 2 s( 0.00%)p 1.00( 94.82%)d 0.05( 5.18%) 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 -0.0241 0.9421 -0.2451 0.0074 0.0000 0.0000 0.1385 -0.0333 0.0377 0.1735 0.0000 0.0000 0.0000 0.0000 40. (0.00214) RY*( 2) O 2 s( 0.00%)p 1.00( 97.59%)d 0.02( 2.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0064 0.9875 0.0038 -0.0259 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1217 0.0964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. (0.00195) RY*( 3) O 2 s( 25.51%)p 2.58( 65.83%)d 0.34( 8.66%) -0.0000 -0.0071 -0.2698 0.4268 0.0017 0.0000 0.0000 0.0000 0.0000 0.0190 0.7968 0.0309 -0.1489 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2676 -0.0755 0.0803 -0.0535 42. (0.00049) RY*( 4) O 2 s( 0.00%)p 1.00( 1.97%)d49.64( 98.03%) 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 -0.0063 -0.1359 0.0353 -0.0011 0.0000 0.0000 0.9624 -0.2312 -0.0049 -0.0250 0.0000 0.0000 0.0000 0.0000 43. (0.00046) RY*( 5) O 2 s( 0.00%)p 1.00( 8.40%)d10.90( 91.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0435 -0.0972 -0.2432 0.1165 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9447 -0.1530 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. (0.00033) RY*( 6) O 2 s( 2.26%)p10.73( 24.22%)d32.58( 73.52%) -0.0000 -0.0213 0.0096 0.1467 -0.0221 -0.0000 -0.0000 -0.0000 -0.0000 0.0579 0.2705 -0.3379 0.2270 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.8510 0.1002 0.0176 -0.0249 45. (0.00005) RY*( 7) O 2 s( 0.00%)p 1.00( 85.51%)d 0.17( 14.49%) 46. (0.00003) RY*( 8) O 2 s( 37.35%)p 1.43( 53.24%)d 0.25( 9.41%) 47. (0.00000) RY*( 9) O 2 s( 30.83%)p 2.11( 64.95%)d 0.14( 4.23%) 48. (0.00000) RY*(10) O 2 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 49. (0.00000) RY*(11) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 50. (0.00000) RY*(12) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 51. (0.00000) RY*(13) O 2 s( 0.00%)p 1.00( 98.83%)d 0.01( 1.17%) 52. (0.00000) RY*(14) O 2 s( 0.00%)p 1.00( 9.86%)d 9.14( 90.14%) 53. (0.00001) RY*(15) O 2 s( 97.56%)p 0.01( 1.33%)d 0.01( 1.11%) 54. (0.00000) RY*(16) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 55. (0.00000) RY*(17) O 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 56. (0.00000) RY*(18) O 2 s( 0.00%)p 1.00( 3.07%)d31.58( 96.93%) 57. (0.00001) RY*(19) O 2 s( 1.34%)p62.89( 84.06%)d10.92( 14.60%) 58. (0.00000) RY*(20) O 2 s( 1.31%)p 3.11( 4.07%)d72.35( 94.62%) 59. (0.00001) RY*(21) O 2 s( 3.94%)p 0.58( 2.28%)d23.80( 93.78%) 60. (0.00000) RY*(22) O 2 s( 0.01%)p 1.00( 0.48%)d99.99( 99.51%) 61. (0.00217) RY*( 1) O 3 s( 0.00%)p 1.00( 94.82%)d 0.05( 5.18%) 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 -0.0241 0.9421 -0.2451 0.0074 0.0000 0.0000 0.0366 -0.1669 -0.1388 -0.0579 0.0000 0.0000 0.0000 0.0000 62. (0.00214) RY*( 2) O 3 s( 0.00%)p 1.00( 97.59%)d 0.02( 2.41%) 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0032 -0.4938 -0.0019 0.0130 -0.0056 0.8552 0.0033 -0.0225 0.0000 0.0000 0.0000 0.0000 -0.0608 -0.0482 0.0000 0.0000 0.0000 0.0000 0.1054 0.0834 0.0000 0.0000 63. (0.00195) RY*( 3) O 3 s( 25.51%)p 2.58( 65.83%)d 0.34( 8.66%) -0.0000 -0.0071 -0.2698 0.4268 0.0017 -0.0164 -0.6900 -0.0267 0.1289 -0.0095 -0.3984 -0.0154 0.0744 -0.0000 -0.0000 -0.0000 -0.0000 -0.2317 0.0654 -0.0000 -0.0000 -0.0000 -0.0000 -0.1338 0.0378 0.0803 -0.0535 64. (0.00049) RY*( 4) O 3 s( 0.00%)p 1.00( 1.97%)d49.64( 98.03%) 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 0.0063 0.1359 -0.0353 0.0011 0.0000 0.0000 -0.4854 0.0939 0.8310 -0.2128 0.0000 0.0000 0.0000 0.0000 65. (0.00046) RY*( 5) O 3 s( 0.00%)p 1.00( 8.40%)d10.90( 91.60%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0217 0.0486 0.1216 -0.0582 0.0376 -0.0842 -0.2106 0.1009 0.0000 0.0000 0.0000 0.0000 -0.4724 0.0765 0.0000 0.0000 0.0000 0.0000 0.8182 -0.1325 0.0000 0.0000 66. (0.00033) RY*( 6) O 3 s( 2.26%)p10.73( 24.22%)d32.58( 73.52%) -0.0000 -0.0213 0.0096 0.1467 -0.0221 -0.0502 -0.2342 0.2926 -0.1966 -0.0290 -0.1352 0.1689 -0.1135 0.0000 0.0000 0.0000 0.0000 0.7370 -0.0868 0.0000 0.0000 0.0000 0.0000 0.4255 -0.0501 0.0176 -0.0249 67. (0.00005) RY*( 7) O 3 s( 0.00%)p 1.00( 85.51%)d 0.17( 14.49%) 68. (0.00003) RY*( 8) O 3 s( 37.35%)p 1.43( 53.24%)d 0.25( 9.41%) 69. (0.00000) RY*( 9) O 3 s( 10.94%)p 7.93( 86.75%)d 0.21( 2.31%) 70. (0.00001) RY*(10) O 3 s( 3.93%)p21.23( 83.47%)d 3.20( 12.60%) 71. (0.00000) RY*(11) O 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 72. (0.00000) RY*(12) O 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 73. (0.00000) RY*(13) O 3 s( 15.49%)p 4.96( 76.89%)d 0.49( 7.63%) 74. (0.00000) RY*(14) O 3 s( 3.08%)p 2.11( 6.48%)d29.40( 90.44%) 75. (0.00000) RY*(15) O 3 s( 0.00%)p 1.00( 0.44%)d99.99( 99.56%) 76. (0.00000) RY*(16) O 3 s( 0.00%)p 1.00( 2.30%)d42.52( 97.70%) 77. (0.00000) RY*(17) O 3 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 78. (0.00000) RY*(18) O 3 s( 0.00%)p 1.00( 0.78%)d99.99( 99.22%) 79. (0.00001) RY*(19) O 3 s( 97.61%)p 0.01( 1.45%)d 0.01( 0.94%) 80. (0.00000) RY*(20) O 3 s( 0.38%)p21.04( 8.06%)d99.99( 91.56%) 81. (0.00001) RY*(21) O 3 s( 3.56%)p 0.64( 2.28%)d26.46( 94.16%) 82. (0.00000) RY*(22) O 3 s( 0.00%)p 1.00( 0.48%)d99.99( 99.51%) 83. (0.00214) RY*( 1) O 4 s( 0.00%)p 1.00( 97.59%)d 0.02( 2.41%) 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0032 0.4938 0.0019 -0.0130 -0.0056 0.8552 0.0033 -0.0225 0.0000 0.0000 0.0000 0.0000 0.0608 0.0482 0.0000 0.0000 0.0000 0.0000 0.1054 0.0834 0.0000 0.0000 84. (0.00208) RY*( 2) O 4 s( 0.00%)p 1.00( 96.79%)d 0.03( 3.21%) 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 0.0061 0.9521 -0.2476 0.0075 0.0000 0.0000 0.0316 0.1518 -0.0182 -0.0877 0.0000 0.0000 0.0000 0.0000 85. (0.00195) RY*( 3) O 4 s( 25.51%)p 2.58( 65.83%)d 0.34( 8.66%) -0.0000 -0.0071 -0.2698 0.4268 0.0017 0.0164 0.6900 0.0267 -0.1289 -0.0095 -0.3984 -0.0154 0.0744 0.0000 0.0000 0.0000 0.0000 0.2317 -0.0654 0.0000 0.0000 0.0000 0.0000 -0.1338 0.0378 0.0803 -0.0535 86. (0.00046) RY*( 4) O 4 s( 0.00%)p 1.00( 8.40%)d10.90( 91.60%) -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0217 -0.0486 -0.1216 0.0582 0.0376 -0.0842 -0.2106 0.1009 0.0000 0.0000 0.0000 0.0000 0.4724 -0.0765 0.0000 0.0000 0.0000 0.0000 0.8182 -0.1325 0.0000 -0.0000 87. (0.00037) RY*( 5) O 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.4862 -0.1168 0.8421 -0.2023 0.0000 0.0000 0.0000 0.0000 88. (0.00033) RY*( 6) O 4 s( 2.26%)p10.73( 24.22%)d32.58( 73.52%) -0.0000 -0.0213 0.0096 0.1467 -0.0221 0.0502 0.2342 -0.2926 0.1966 -0.0290 -0.1352 0.1689 -0.1135 -0.0000 -0.0000 -0.0000 -0.0000 -0.7370 0.0868 -0.0000 -0.0000 -0.0000 -0.0000 0.4255 -0.0501 0.0176 -0.0249 89. (0.00005) RY*( 7) O 4 s( 0.00%)p 1.00( 85.51%)d 0.17( 14.49%) 90. (0.00003) RY*( 8) O 4 s( 37.35%)p 1.43( 53.24%)d 0.25( 9.41%) 91. (0.00000) RY*( 9) O 4 s( 11.06%)p 7.83( 86.65%)d 0.21( 2.28%) 92. (0.00001) RY*(10) O 4 s( 4.08%)p20.51( 83.63%)d 3.02( 12.30%) 93. (0.00000) RY*(11) O 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 94. (0.00000) RY*(12) O 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 95. (0.00000) RY*(13) O 4 s( 15.78%)p 4.89( 77.15%)d 0.45( 7.07%) 96. (0.00000) RY*(14) O 4 s( 2.72%)p 2.18( 5.93%)d33.56( 91.35%) 97. (0.00000) RY*(15) O 4 s( 0.00%)p 1.00( 0.44%)d99.99( 99.56%) 98. (0.00000) RY*(16) O 4 s( 0.00%)p 1.00( 2.29%)d42.68( 97.71%) 99. (0.00000) RY*(17) O 4 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 100. (0.00000) RY*(18) O 4 s( 0.00%)p 1.00( 0.78%)d99.99( 99.22%) 101. (0.00001) RY*(19) O 4 s( 97.59%)p 0.02( 1.49%)d 0.01( 0.92%) 102. (0.00000) RY*(20) O 4 s( 0.34%)p23.72( 8.13%)d99.99( 91.52%) 103. (0.00001) RY*(21) O 4 s( 3.40%)p 0.70( 2.39%)d27.67( 94.21%) 104. (0.00000) RY*(22) O 4 s( 0.00%)p 1.00( 0.48%)d99.99( 99.51%) 105. (0.08188) BD*( 1) N 1 - O 2 ( 50.50%) 0.7106* N 1 s( 33.33%)p 2.00( 66.61%)d 0.00( 0.06%) 0.0001 0.5773 0.0012 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8150 -0.0432 -0.0048 -0.0041 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0227 -0.0075 -0.0060 -0.0044 ( 49.50%) -0.7036* O 2 s( 22.12%)p 3.50( 77.39%)d 0.02( 0.49%) 0.0000 0.4697 -0.0242 -0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8786 0.0435 0.0075 0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0616 -0.0057 -0.0327 -0.0035 106. (0.08188) BD*( 1) N 1 - O 3 ( 50.50%) 0.7106* N 1 s( 33.33%)p 2.00( 66.61%)d 0.00( 0.06%) 0.0001 0.5773 0.0012 -0.0000 0.0000 -0.7058 0.0374 0.0042 0.0035 -0.4075 0.0216 0.0024 0.0020 0.0000 0.0000 0.0000 0.0000 0.0196 0.0065 0.0000 0.0000 0.0000 0.0000 0.0113 0.0037 -0.0060 -0.0044 ( 49.50%) -0.7036* O 3 s( 22.12%)p 3.50( 77.39%)d 0.02( 0.49%) 0.0000 0.4697 -0.0242 -0.0049 0.0000 0.7609 -0.0376 -0.0065 -0.0048 0.4393 -0.0217 -0.0037 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0533 0.0050 0.0000 0.0000 0.0000 0.0000 0.0308 0.0029 -0.0327 -0.0035 107. (0.08188) BD*( 1) N 1 - O 4 ( 50.50%) 0.7106* N 1 s( 33.33%)p 2.00( 66.61%)d 0.00( 0.06%) 0.0001 0.5773 0.0012 -0.0000 0.0000 0.7058 -0.0374 -0.0042 -0.0035 -0.4075 0.0216 0.0024 0.0020 0.0000 0.0000 0.0000 0.0000 -0.0196 -0.0065 0.0000 0.0000 0.0000 0.0000 0.0113 0.0037 -0.0060 -0.0044 ( 49.50%) -0.7036* O 4 s( 22.12%)p 3.50( 77.39%)d 0.02( 0.49%) 0.0000 0.4697 -0.0242 -0.0049 0.0000 -0.7609 0.0376 0.0065 0.0048 0.4393 -0.0217 -0.0037 -0.0028 0.0000 0.0000 0.0000 0.0000 -0.0533 -0.0050 0.0000 0.0000 0.0000 0.0000 0.0308 0.0029 -0.0327 -0.0035 108. (0.76809) BD*( 2) N 1 - O 4 ( 68.50%) 0.8277* N 1 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 0.0505 0.0013 0.0102 0.0000 0.0000 0.0356 -0.0050 -0.0205 0.0029 0.0000 0.0000 0.0000 0.0000 ( 31.50%) -0.5612* O 4 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 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 0.9984 -0.0026 0.0059 0.0011 0.0000 0.0000 -0.0481 -0.0005 0.0278 0.0003 0.0000 0.0000 0.0000 0.0000 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 ======================================================================================== 4. BD ( 2) N 1 - O 4 90.0 330.0 0.0 0.0 90.0 0.0 0.0 90.0 5. BD*( 1) O 2 - O 3 90.0 240.0 0.0 0.0 90.0 0.0 0.0 90.0 6. BD ( 1) O 2 - O 3 90.0 240.0 0.0 0.0 90.0 0.0 0.0 90.0 12. LP ( 2) O 2 -- -- 90.0 0.0 -- -- -- -- 14. LP ( 2) O 3 -- -- 90.0 120.0 -- -- -- -- 16. LP ( 2) O 4 -- -- 90.0 60.0 -- -- -- -- 108. BD*( 2) N 1 - O 4 90.0 330.0 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 E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - O 2 / 18. RY*( 2) N 1 0.85 2.07 0.038 2. BD ( 1) N 1 - O 3 / 17. RY ( 1) N 1 0.64 2.07 0.033 3. BD ( 1) N 1 - O 4 / 17. RY ( 1) N 1 0.64 2.07 0.033 4. BD ( 2) N 1 - O 4 / 6. BD ( 1) O 2 - O 3 24.46 0.17 0.091 4. BD ( 2) N 1 - O 4 / 39. RY*( 1) O 2 0.86 1.23 0.029 4. BD ( 2) N 1 - O 4 / 61. RY*( 1) O 3 0.86 1.23 0.029 4. BD ( 2) N 1 - O 4 /108. BD*( 2) N 1 - O 4 14.29 0.27 0.070 5. BD*( 1) O 2 - O 3 / 22. RY*( 6) N 1 3.90 2.80 0.093 6. BD ( 1) O 2 - O 3 / 19. RY*( 3) N 1 0.96 2.76 0.059 6. BD ( 1) O 2 - O 3 / 55. RY*( 17) O 2 0.65 1.87 0.040 6. BD ( 1) O 2 - O 3 / 75. RY*( 15) O 3 0.66 1.86 0.040 6. BD ( 1) O 2 - O 3 /108. BD*( 2) N 1 - O 4 423.22 0.10 0.183 8. CR ( 1) O 2 / 18. RY*( 2) N 1 3.41 19.97 0.234 8. CR ( 1) O 2 /106. BD*( 1) N 1 - O 3 0.69 19.30 0.105 8. CR ( 1) O 2 /107. BD*( 1) N 1 - O 4 0.69 19.30 0.105 9. CR ( 1) O 3 / 17. RY ( 1) N 1 2.55 19.97 0.203 9. CR ( 1) O 3 / 18. RY*( 2) N 1 0.85 19.97 0.117 9. CR ( 1) O 3 /105. BD*( 1) N 1 - O 2 0.69 19.30 0.105 9. CR ( 1) O 3 /107. BD*( 1) N 1 - O 4 0.69 19.30 0.105 10. CR ( 1) O 4 / 17. RY ( 1) N 1 2.55 19.97 0.203 10. CR ( 1) O 4 / 18. RY*( 2) N 1 0.85 19.97 0.117 10. CR ( 1) O 4 /105. BD*( 1) N 1 - O 2 0.69 19.30 0.105 10. CR ( 1) O 4 /106. BD*( 1) N 1 - O 3 0.69 19.30 0.105 11. LP ( 1) O 2 / 18. RY*( 2) N 1 7.73 1.85 0.107 11. LP ( 1) O 2 / 21. RY*( 5) N 1 1.14 2.94 0.052 11. LP ( 1) O 2 / 35. RY*( 19) N 1 0.73 4.84 0.053 11. LP ( 1) O 2 /106. BD*( 1) N 1 - O 3 2.79 1.17 0.052 11. LP ( 1) O 2 /107. BD*( 1) N 1 - O 4 2.79 1.17 0.052 12. LP ( 2) O 2 / 17. RY ( 1) N 1 2.31 1.32 0.050 12. LP ( 2) O 2 / 20. RY*( 4) N 1 1.11 2.41 0.047 12. LP ( 2) O 2 /106. BD*( 1) N 1 - O 3 16.83 0.65 0.093 12. LP ( 2) O 2 /107. BD*( 1) N 1 - O 4 16.83 0.65 0.093 13. LP ( 1) O 3 / 17. RY ( 1) N 1 5.79 1.85 0.092 13. LP ( 1) O 3 / 18. RY*( 2) N 1 1.93 1.85 0.053 13. LP ( 1) O 3 / 20. RY*( 4) N 1 0.86 2.94 0.045 13. LP ( 1) O 3 / 29. RY*( 13) N 1 0.55 4.84 0.046 13. LP ( 1) O 3 /105. BD*( 1) N 1 - O 2 2.79 1.17 0.052 13. LP ( 1) O 3 /107. BD*( 1) N 1 - O 4 2.79 1.17 0.052 14. LP ( 2) O 3 / 17. RY ( 1) N 1 0.58 1.32 0.025 14. LP ( 2) O 3 / 18. RY*( 2) N 1 1.73 1.32 0.043 14. LP ( 2) O 3 / 21. RY*( 5) N 1 0.83 2.41 0.041 14. LP ( 2) O 3 /105. BD*( 1) N 1 - O 2 16.83 0.65 0.093 14. LP ( 2) O 3 /107. BD*( 1) N 1 - O 4 16.83 0.65 0.093 15. LP ( 1) O 4 / 17. RY ( 1) N 1 5.79 1.85 0.092 15. LP ( 1) O 4 / 18. RY*( 2) N 1 1.93 1.85 0.053 15. LP ( 1) O 4 / 20. RY*( 4) N 1 0.86 2.94 0.045 15. LP ( 1) O 4 / 29. RY*( 13) N 1 0.55 4.84 0.046 15. LP ( 1) O 4 /105. BD*( 1) N 1 - O 2 2.79 1.17 0.052 15. LP ( 1) O 4 /106. BD*( 1) N 1 - O 3 2.79 1.17 0.052 16. LP ( 2) O 4 / 17. RY ( 1) N 1 0.58 1.32 0.025 16. LP ( 2) O 4 / 18. RY*( 2) N 1 1.73 1.32 0.043 16. LP ( 2) O 4 / 21. RY*( 5) N 1 0.83 2.41 0.041 16. LP ( 2) O 4 /105. BD*( 1) N 1 - O 2 16.83 0.65 0.093 16. LP ( 2) O 4 /106. BD*( 1) N 1 - O 3 16.83 0.65 0.093 17. RY ( 1) N 1 / 20. RY*( 4) N 1 1.07 1.09 0.296 17. RY ( 1) N 1 / 24. RY*( 8) N 1 3.93 0.38 0.359 17. RY ( 1) N 1 / 29. RY*( 13) N 1 2.61 2.99 0.826 17. RY ( 1) N 1 / 43. RY*( 5) O 2 0.55 0.84 0.199 108. BD*( 2) N 1 - O 4 / 19. RY*( 3) N 1 3.28 2.66 0.134 108. BD*( 2) N 1 - O 4 / 39. RY*( 1) O 2 1.33 0.96 0.051 108. BD*( 2) N 1 - O 4 / 61. RY*( 1) O 3 1.33 0.96 0.051 108. BD*( 2) N 1 - O 4 / 84. RY*( 2) O 4 1.82 0.94 0.060 108. BD*( 2) N 1 - O 4 / 97. RY*( 15) O 4 0.95 1.77 0.059 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (NO3) 1. BD ( 1) N 1 - O 2 1.99744 -0.82305 18(g) 2. BD ( 1) N 1 - O 3 1.99744 -0.82305 17(g) 3. BD ( 1) N 1 - O 4 1.99744 -0.82305 17(g) 4. BD ( 2) N 1 - O 4 1.99742 -0.21920 6(v),108(g),39(v),61(v) 5. BD*( 1) O 2 - O 3 1.99726 -0.09035 22(v) 6. BD ( 1) O 2 - O 3 1.22274 -0.05196 108(v),19(v),75(g),55(g) 7. CR ( 1) N 1 1.99976 -14.22874 8. CR ( 1) O 2 1.99979 -18.72647 18(v),106(v),107(v) 9. CR ( 1) O 3 1.99979 -18.72647 17(v),18(v),105(v),107(v) 10. CR ( 1) O 4 1.99979 -18.72647 17(v),18(v),105(v),106(v) 11. LP ( 1) O 2 1.98219 -0.60257 18(v),106(v),107(v),21(v) 35(v) 12. LP ( 2) O 2 1.91933 -0.07564 106(v),107(v),17(v),20(v) 13. LP ( 1) O 3 1.98219 -0.60257 17(v),105(v),107(v),18(v) 20(v),29(v) 14. LP ( 2) O 3 1.91933 -0.07564 105(v),107(v),18(v),21(v) 17(v) 15. LP ( 1) O 4 1.98219 -0.60257 17(v),105(v),106(v),18(v) 20(v),29(v) 16. LP ( 2) O 4 1.91933 -0.07564 105(v),106(v),18(v),21(v) 17(v) 17. RY ( 1) N 1 0.01821 1.24639 18. RY*( 2) N 1 0.01821 1.24639 19. RY*( 3) N 1 0.00435 2.70604 20. RY*( 4) N 1 0.00308 2.33845 21. RY*( 5) N 1 0.00308 2.33845 22. RY*( 6) N 1 0.00237 2.71089 23. RY*( 7) N 1 0.00072 2.14914 24. RY*( 8) N 1 0.00004 1.62268 25. RY*( 9) N 1 0.00004 1.62268 26. RY*( 10) N 1 0.00002 5.49334 27. RY*( 11) N 1 0.00000 0.84291 28. RY*( 12) N 1 0.00000 3.51307 29. RY*( 13) N 1 0.00000 4.23381 30. RY*( 14) N 1 0.00000 4.87712 31. RY*( 15) N 1 0.00000 30.41778 32. RY*( 16) N 1 0.00000 4.51355 33. RY*( 17) N 1 0.00000 1.81802 34. RY*( 18) N 1 0.00000 4.51355 35. RY*( 19) N 1 0.00000 4.23422 36. RY*( 20) N 1 0.00000 4.87671 37. RY*( 21) N 1 0.00000 0.87240 38. RY*( 22) N 1 0.00000 4.35263 39. RY*( 1) O 2 0.00217 1.00782 40. RY*( 2) O 2 0.00214 0.71905 41. RY*( 3) O 2 0.00195 1.11398 42. RY*( 4) O 2 0.00049 1.82770 43. RY*( 5) O 2 0.00046 2.09011 44. RY*( 6) O 2 0.00033 2.22009 45. RY*( 7) O 2 0.00005 2.24578 46. RY*( 8) O 2 0.00003 3.22133 47. RY*( 9) O 2 0.00000 3.22848 48. RY*( 10) O 2 0.00000 49.69102 49. RY*( 11) O 2 0.00000 1.10369 50. RY*( 12) O 2 0.00000 4.95713 51. RY*( 13) O 2 0.00000 4.90233 52. RY*( 14) O 2 0.00000 6.37036 53. RY*( 15) O 2 0.00001 1.11228 54. RY*( 16) O 2 0.00000 6.77259 55. RY*( 17) O 2 0.00000 1.81347 56. RY*( 18) O 2 0.00000 6.84227 57. RY*( 19) O 2 0.00001 2.07059 58. RY*( 20) O 2 0.00000 6.92329 59. RY*( 21) O 2 0.00001 1.96650 60. RY*( 22) O 2 0.00000 6.99127 61. RY*( 1) O 3 0.00217 1.00782 62. RY*( 2) O 3 0.00214 0.71905 63. RY*( 3) O 3 0.00195 1.11398 64. RY*( 4) O 3 0.00049 1.82770 65. RY*( 5) O 3 0.00046 2.09011 66. RY*( 6) O 3 0.00033 2.22009 67. RY*( 7) O 3 0.00005 2.24578 68. RY*( 8) O 3 0.00003 3.22133 69. RY*( 9) O 3 0.00000 4.31049 70. RY*( 10) O 3 0.00001 1.84167 71. RY*( 11) O 3 0.00000 1.10369 72. RY*( 12) O 3 0.00000 4.95714 73. RY*( 13) O 3 0.00000 4.26092 74. RY*( 14) O 3 0.00000 6.55478 75. RY*( 15) O 3 0.00000 1.81051 76. RY*( 16) O 3 0.00000 6.82765 77. RY*( 17) O 3 0.00000 49.68931 78. RY*( 18) O 3 0.00000 6.79017 79. RY*( 19) O 3 0.00001 1.13742 80. RY*( 20) O 3 0.00000 6.51731 81. RY*( 21) O 3 0.00001 1.95494 82. RY*( 22) O 3 0.00000 6.98929 83. RY*( 1) O 4 0.00214 0.71905 84. RY*( 2) O 4 0.00208 0.98965 85. RY*( 3) O 4 0.00195 1.11398 86. RY*( 4) O 4 0.00046 2.09011 87. RY*( 5) O 4 0.00037 1.84522 88. RY*( 6) O 4 0.00033 2.22009 89. RY*( 7) O 4 0.00005 2.24578 90. RY*( 8) O 4 0.00003 3.22133 91. RY*( 9) O 4 0.00000 4.30403 92. RY*( 10) O 4 0.00001 1.83268 93. RY*( 11) O 4 0.00000 1.10370 94. RY*( 12) O 4 0.00000 4.95713 95. RY*( 13) O 4 0.00000 4.22753 96. RY*( 14) O 4 0.00000 6.60066 97. RY*( 15) O 4 0.00000 1.81300 98. RY*( 16) O 4 0.00000 6.82502 99. RY*( 17) O 4 0.00000 49.69474 100. RY*( 18) O 4 0.00000 6.79030 101. RY*( 19) O 4 0.00001 1.13202 102. RY*( 20) O 4 0.00000 6.51411 103. RY*( 21) O 4 0.00001 1.96088 104. RY*( 22) O 4 0.00000 6.98946 105. BD*( 1) N 1 - O 2 0.08188 0.57236 106. BD*( 1) N 1 - O 3 0.08188 0.57236 107. BD*( 1) N 1 - O 4 0.08188 0.57236 108. BD*( 2) N 1 - O 4 0.76809 0.04640 6(v),19(g),84(g),39(v),61(v) 97(g) ------------------------------- Total Lewis 28.91620 ( 90.3631%) Valence non-Lewis 3.01098 ( 9.4093%) Rydberg non-Lewis 0.07282 ( 0.2276%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 -1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\N1O3(1-)\ESSELMAN\09-Aug- 2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\O3N(-1) D3h\\-1,1\N\O,1,1.26\O,1,1.259999992,2,120.0000002\O,1,1.259999992,2,1 20.0000002,3,180.,0\\Version=ES64L-G16RevC.01\State=1-A1'\HF=-280.4642 644\RMSD=1.278e-09\Dipole=0.,0.,0.\Quadrupole=-1.9325418,3.8650836,-1. 9325418,0.,0.,0.\PG=D03H [O(N1),3C2(O1)]\\@ The archive entry for this job was punched. LOGIC IS A SYSTEMATIC METHOD OF COMING TO THE WRONG CONCLUSION WITH CONFIDENCE. Job cpu time: 0 days 0 hours 1 minutes 18.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 9 16:17:32 2026.