Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/269148/Gau-393544.inp" -scrdir="/scratch/webmo-1704971/269148/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 393545. 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). 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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 8-Jul-2025 ****************************************** ---------------------------------------------------- #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; ------------ O3 ozone C2v ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O O 1 B1 O 1 B2 2 A1 Variables: B1 1.25686 B2 1.25686 A1 118.28661 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.256864 3 8 0 1.106779 0.000000 -0.595605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 O 1.256864 0.000000 3 O 1.256864 2.157916 0.000000 Stoichiometry O3 Framework group C2V[C2(O),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000000 0.000000 0.429757 2 8 0 -0.000000 1.078958 -0.214879 3 8 0 -0.000000 -1.078958 -0.214879 --------------------------------------------------------------------- Rotational constants (GHZ): 114.0505597 13.5705109 12.1274987 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 0.8588500000D+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 **** 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 **** There are 36 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. 81 basis functions, 126 primitive gaussians, 87 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.5863027535 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 81 RedAO= T EigKep= 6.34D-04 NBF= 32 10 14 25 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 32 10 14 25 ExpMin= 8.45D-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 (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) Virtual (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A2) (B1) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=6950558. 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) = -225.490169397 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0026 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) Virtual (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.43871 -19.25606 -19.25603 -1.38762 -1.11805 Alpha occ. eigenvalues -- -0.79363 -0.61801 -0.60938 -0.60840 -0.37962 Alpha occ. eigenvalues -- -0.36323 -0.35291 Alpha virt. eigenvalues -- -0.20074 0.04828 0.06825 0.08629 0.11734 Alpha virt. eigenvalues -- 0.12714 0.16594 0.18674 0.19403 0.20323 Alpha virt. eigenvalues -- 0.21079 0.21138 0.26954 0.30323 0.34468 Alpha virt. eigenvalues -- 0.83723 0.89762 0.90850 0.91536 0.94784 Alpha virt. eigenvalues -- 0.97166 0.99226 1.00961 1.05187 1.13567 Alpha virt. eigenvalues -- 1.14961 1.16475 1.23697 1.37657 1.43014 Alpha virt. eigenvalues -- 1.47179 1.47443 1.50870 1.55980 1.84214 Alpha virt. eigenvalues -- 2.03710 2.11112 2.22998 2.23079 2.34096 Alpha virt. eigenvalues -- 2.49713 2.54562 4.60922 4.63164 4.63268 Alpha virt. eigenvalues -- 4.87124 4.90694 4.94373 4.96449 5.75041 Alpha virt. eigenvalues -- 6.33914 6.50800 6.56498 6.59220 6.63941 Alpha virt. eigenvalues -- 6.68674 6.69667 6.72926 6.76180 6.80832 Alpha virt. eigenvalues -- 6.82220 6.82246 6.92942 6.97419 7.15782 Alpha virt. eigenvalues -- 7.28401 49.61265 49.67048 49.78407 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -19.43871 -19.25606 -19.25603 -1.38762 -1.11805 1 1 O 1S 0.55137 0.00000 -0.00042 -0.09910 0.00000 2 2S 0.46983 0.00000 -0.00035 -0.15880 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00020 0.00000 0.00000 0.14643 5 2PZ -0.00173 0.00000 -0.00008 -0.05660 0.00000 6 3S 0.01334 0.00000 -0.00016 0.47319 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00002 0.00000 0.00000 0.22056 9 3PZ 0.00019 0.00000 -0.00008 -0.09260 0.00000 10 4S -0.01132 0.00000 0.00456 0.26981 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00232 0.00000 0.00000 0.07238 13 4PZ 0.00212 0.00000 -0.00156 -0.03426 0.00000 14 5S 0.01944 0.00000 -0.00791 -0.10996 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 -0.00669 0.00000 0.00000 0.02274 17 5PZ -0.00409 0.00000 0.00085 0.03353 0.00000 18 6D 0 -0.00002 0.00000 -0.00006 -0.00031 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 -0.00017 0.00000 0.00000 -0.01174 21 6D+2 -0.00025 0.00000 -0.00009 -0.00638 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.00010 0.00000 0.00021 0.00016 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00052 0.00000 0.00000 -0.02779 26 7D+2 0.00046 0.00000 0.00021 -0.01275 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 O 1S 0.00029 0.38983 0.38983 -0.04992 -0.07843 29 2S 0.00026 0.33224 0.33231 -0.07972 -0.12572 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY -0.00010 -0.00085 -0.00095 -0.04824 -0.04147 32 2PZ 0.00007 0.00049 0.00048 0.02459 0.03257 33 3S -0.00007 0.00943 0.00896 0.23056 0.37042 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY -0.00005 -0.00019 0.00022 -0.07789 -0.06536 36 3PZ 0.00001 -0.00000 0.00000 0.03912 0.05212 37 4S 0.00271 -0.00714 -0.00638 0.11809 0.26294 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY -0.00141 0.00145 0.00142 -0.02079 -0.03506 40 4PZ 0.00051 -0.00091 -0.00067 0.01196 0.02444 41 5S -0.00894 0.01270 0.00517 0.04104 -0.07347 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00275 -0.00357 -0.00146 -0.01017 0.02996 44 5PZ -0.00117 0.00218 0.00105 0.00020 -0.01276 45 6D 0 0.00001 -0.00003 -0.00007 -0.00148 -0.00035 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 -0.00009 -0.00017 -0.00016 -0.00513 -0.00488 48 6D+2 -0.00003 -0.00014 -0.00009 -0.00489 -0.00263 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 -0.00008 -0.00005 0.00024 -0.00448 0.00007 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00032 0.00032 0.00033 -0.01306 -0.01397 53 7D+2 0.00008 0.00027 0.00026 -0.01028 -0.00727 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 O 1S 0.00029 -0.38983 0.38983 -0.04992 0.07843 56 2S 0.00026 -0.33224 0.33231 -0.07972 0.12572 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00010 -0.00085 0.00095 0.04824 -0.04147 59 2PZ 0.00007 -0.00049 0.00048 0.02459 -0.03257 60 3S -0.00007 -0.00943 0.00896 0.23056 -0.37042 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY 0.00005 -0.00019 -0.00022 0.07789 -0.06536 63 3PZ 0.00001 0.00000 0.00000 0.03912 -0.05212 64 4S 0.00271 0.00714 -0.00638 0.11809 -0.26294 65 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4PY 0.00141 0.00145 -0.00142 0.02079 -0.03506 67 4PZ 0.00051 0.00091 -0.00067 0.01196 -0.02444 68 5S -0.00894 -0.01270 0.00517 0.04104 0.07347 69 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 5PY -0.00275 -0.00357 0.00146 0.01017 0.02996 71 5PZ -0.00117 -0.00218 0.00105 0.00020 0.01276 72 6D 0 0.00001 0.00003 -0.00007 -0.00148 0.00035 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00009 -0.00017 0.00016 0.00513 -0.00488 75 6D+2 -0.00003 0.00014 -0.00009 -0.00489 0.00263 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 -0.00008 0.00005 0.00024 -0.00448 -0.00007 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 -0.00032 0.00032 -0.00033 0.01306 -0.01397 80 7D+2 0.00008 -0.00027 0.00026 -0.01028 0.00727 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A1)--O (B1)--O (A1)--O (B2)--O (A2)--O Eigenvalues -- -0.79363 -0.61801 -0.60938 -0.60840 -0.37962 1 1 O 1S -0.07805 0.00000 -0.01223 0.00000 0.00000 2 2S -0.12698 0.00000 -0.01974 0.00000 0.00000 3 2PX 0.00000 0.25393 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.18552 0.00000 5 2PZ 0.07969 0.00000 0.23484 0.00000 0.00000 6 3S 0.40131 0.00000 0.05401 0.00000 0.00000 7 3PX 0.00000 0.37916 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.28235 0.00000 9 3PZ 0.10884 0.00000 0.34759 0.00000 0.00000 10 4S 0.41135 0.00000 0.08357 0.00000 0.00000 11 4PX 0.00000 0.27356 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.18428 0.00000 13 4PZ 0.05075 0.00000 0.24092 0.00000 0.00000 14 5S -0.13562 0.00000 0.00503 0.00000 0.00000 15 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0.00000 0.00095 -0.00000 0.00000 71 5PZ 0.00000 0.00000 -0.00000 0.00169 0.00000 72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00000 74 6D-1 -0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 76 6D-2 -0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 78 7D+1 0.00000 0.00000 0.00000 0.00000 -0.00000 79 7D-1 -0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 81 7D-2 -0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 3PX 0.27483 62 3PY 0.00000 0.25197 63 3PZ 0.00000 -0.00000 0.37278 64 4S 0.00000 0.00000 0.00000 0.60996 65 4PX 0.14542 0.00000 0.00000 0.00000 0.19903 66 4PY 0.00000 0.10721 -0.00000 0.00000 0.00000 67 4PZ 0.00000 -0.00000 0.19560 0.00000 0.00000 68 5S 0.00000 0.00000 0.00000 -0.06230 0.00000 69 5PX 0.00758 0.00000 0.00000 0.00000 0.01962 70 5PY 0.00000 0.00556 -0.00000 0.00000 0.00000 71 5PZ 0.00000 -0.00000 0.01011 0.00000 0.00000 72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 -0.00000 0.00000 75 6D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 -0.00000 0.00000 80 7D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 4PY 0.12561 67 4PZ -0.00000 0.27019 68 5S 0.00000 0.00000 0.03323 69 5PX 0.00000 0.00000 0.00000 0.00413 70 5PY 0.01243 -0.00000 0.00000 0.00000 0.00710 71 5PZ -0.00000 0.02557 0.00000 0.00000 -0.00000 72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 6D+1 0.00000 0.00000 -0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 -0.00000 0.00000 0.00000 80 7D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 5PZ 0.00666 72 6D 0 0.00000 0.00006 73 6D+1 0.00000 -0.00000 0.00003 74 6D-1 0.00000 -0.00000 0.00000 0.00022 75 6D+2 0.00000 -0.00000 0.00000 0.00000 0.00017 76 6D-2 0.00000 0.00000 0.00000 -0.00000 -0.00000 77 7D 0 0.00000 0.00010 0.00000 0.00000 0.00000 78 7D+1 0.00000 -0.00000 0.00005 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00024 0.00000 80 7D+2 0.00000 -0.00000 -0.00000 0.00000 0.00019 81 7D-2 0.00000 0.00000 0.00000 -0.00000 0.00000 76 77 78 79 80 76 6D-2 0.00008 77 7D 0 0.00000 0.00089 78 7D+1 0.00000 -0.00000 0.00052 79 7D-1 -0.00000 0.00000 0.00000 0.00142 80 7D+2 0.00000 -0.00000 0.00000 0.00000 0.00107 81 7D-2 0.00016 0.00000 0.00000 -0.00000 -0.00000 81 81 7D-2 0.00148 Gross orbital populations: 1 1 1 O 1S 1.08436 2 2S 0.90876 3 2PX 0.28474 4 2PY 0.25870 5 2PZ 0.36459 6 3S 1.09417 7 3PX 0.60547 8 3PY 0.58856 9 3PZ 0.74372 10 4S 0.73742 11 4PX 0.42664 12 4PY 0.15534 13 4PZ 0.34998 14 5S -0.08300 15 5PX -0.00059 16 5PY 0.08939 17 5PZ 0.00167 18 6D 0 0.00095 19 6D+1 0.00046 20 6D-1 0.00317 21 6D+2 0.00175 22 6D-2 0.00128 23 7D 0 0.02587 24 7D+1 0.00757 25 7D-1 0.03845 26 7D+2 0.02309 27 7D-2 0.03324 28 2 O 1S 1.08425 29 2S 0.90899 30 2PX 0.27803 31 2PY 0.26539 32 2PZ 0.38131 33 3S 1.08135 34 3PX 0.57440 35 3PY 0.57335 36 3PZ 0.76458 37 4S 0.87620 38 4PX 0.42742 39 4PY 0.28663 40 4PZ 0.50400 41 5S -0.03465 42 5PX 0.02707 43 5PY 0.04543 44 5PZ 0.04190 45 6D 0 0.00035 46 6D+1 0.00017 47 6D-1 0.00140 48 6D+2 0.00108 49 6D-2 0.00052 50 7D 0 0.00489 51 7D+1 0.00340 52 7D-1 0.01125 53 7D+2 0.00881 54 7D-2 0.00958 55 3 O 1S 1.08425 56 2S 0.90899 57 2PX 0.27803 58 2PY 0.26539 59 2PZ 0.38131 60 3S 1.08135 61 3PX 0.57440 62 3PY 0.57335 63 3PZ 0.76458 64 4S 0.87620 65 4PX 0.42742 66 4PY 0.28663 67 4PZ 0.50400 68 5S -0.03465 69 5PX 0.02707 70 5PY 0.04543 71 5PZ 0.04190 72 6D 0 0.00035 73 6D+1 0.00017 74 6D-1 0.00140 75 6D+2 0.00108 76 6D-2 0.00052 77 7D 0 0.00489 78 7D+1 0.00340 79 7D-1 0.01125 80 7D+2 0.00881 81 7D-2 0.00958 Condensed to atoms (all electrons): 1 2 3 1 O 7.251776 0.246990 0.246990 2 O 0.246990 7.962881 -0.082748 3 O 0.246990 -0.082748 7.962881 Mulliken charges: 1 1 O 0.254244 2 O -0.127122 3 O -0.127122 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.254244 2 O -0.127122 3 O -0.127122 Electronic spatial extent (au): = 110.3355 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.6817 Tot= 0.6817 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.7366 YY= -17.3962 ZZ= -16.1606 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3612 YY= -1.2984 ZZ= -0.0628 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.3163 XYY= 0.0000 XXY= -0.0000 XXZ= 0.3136 XZZ= 0.0000 YZZ= -0.0000 YYZ= -0.5535 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.7226 YYYY= -87.4667 ZZZZ= -21.5965 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -16.0071 XXZZ= -5.2287 YYZZ= -17.8840 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 6.958630275347D+01 E-N=-6.718531652328D+02 KE= 2.248948294682D+02 Symmetry A1 KE= 1.397982447232D+02 Symmetry A2 KE= 5.090468270615D+00 Symmetry B1 KE= 4.587707293524D+00 Symmetry B2 KE= 7.541840918089D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -19.438710 29.136553 2 (B2)--O -19.256062 29.132459 3 (A1)--O -19.256031 29.135547 4 (A1)--O -1.387623 2.881431 5 (B2)--O -1.118047 2.987750 6 (A1)--O -0.793625 3.461920 7 (B1)--O -0.618008 2.293854 8 (A1)--O -0.609385 2.501010 9 (B2)--O -0.608399 2.886075 10 (A2)--O -0.379623 2.545234 11 (B2)--O -0.363227 2.702921 12 (A1)--O -0.352910 2.782662 13 (B1)--V -0.200739 3.062079 14 (A1)--V 0.048280 3.001465 15 (A1)--V 0.068254 0.590074 16 (B2)--V 0.086288 1.130391 17 (B1)--V 0.117339 0.547804 18 (A1)--V 0.127136 0.973395 19 (B2)--V 0.165944 1.429905 20 (A2)--V 0.186742 0.525835 21 (A1)--V 0.194034 1.366621 22 (B2)--V 0.203233 2.432510 23 (B1)--V 0.210793 0.508046 24 (A1)--V 0.211375 0.500630 25 (B2)--V 0.269538 0.739270 26 (A1)--V 0.303229 0.571843 27 (B2)--V 0.344680 0.646031 28 (A1)--V 0.837232 2.141764 29 (B1)--V 0.897618 2.753308 30 (A1)--V 0.908502 2.779384 31 (B2)--V 0.915360 2.415381 32 (B2)--V 0.947838 2.223758 33 (A1)--V 0.971664 2.370505 34 (A2)--V 0.992260 2.750570 35 (B1)--V 1.009611 2.470691 36 (B2)--V 1.051869 2.369339 37 (A1)--V 1.135667 3.240513 38 (B1)--V 1.149608 2.130667 39 (A2)--V 1.164752 2.239939 40 (A1)--V 1.236969 2.752557 41 (A1)--V 1.376569 3.460099 42 (B2)--V 1.430143 3.542200 43 (A2)--V 1.471794 2.405181 44 (B2)--V 1.474426 2.913933 45 (B1)--V 1.508704 2.500110 46 (A1)--V 1.559798 3.150940 47 (B2)--V 1.842135 3.077810 48 (A1)--V 2.037105 4.283245 49 (B1)--V 2.111116 3.123414 50 (A2)--V 2.229979 3.285345 51 (B2)--V 2.230792 4.405339 52 (A1)--V 2.340957 3.686105 53 (B2)--V 2.497127 4.149127 54 (A1)--V 2.545621 4.030196 55 (B2)--V 4.609218 11.792117 56 (B1)--V 4.631639 11.584562 57 (A1)--V 4.632675 11.694268 58 (A2)--V 4.871236 11.744849 59 (B2)--V 4.906939 11.719800 60 (B1)--V 4.943729 11.865098 61 (A1)--V 4.964491 11.782222 62 (A1)--V 5.750406 12.445288 63 (B2)--V 6.339143 12.958263 64 (B1)--V 6.508001 10.113040 65 (A1)--V 6.564978 10.156968 66 (A2)--V 6.592203 10.158171 67 (B2)--V 6.639409 10.151766 68 (B1)--V 6.686737 10.242302 69 (A1)--V 6.696667 10.257948 70 (A2)--V 6.729265 10.259189 71 (A2)--V 6.761798 10.362549 72 (A1)--V 6.808325 10.354081 73 (B1)--V 6.822204 10.346679 74 (B2)--V 6.822456 10.506180 75 (A1)--V 6.929416 10.610710 76 (B2)--V 6.974189 10.631954 77 (A1)--V 7.157816 10.744473 78 (B2)--V 7.284014 10.985178 79 (A1)--V 49.612650 123.700512 80 (A1)--V 49.670480 123.758130 81 (B2)--V 49.784069 123.706490 Total kinetic energy from orbitals= 2.248948294682D+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: O3 ozone C2v Storage needed: 20127 in NPA, 26523 in NBO ( 104857537 available) GSVD: LWork= 1367 too small for GESVD, short by 8580 words or 8580 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99983 -19.29099 2 O 1 S Val( 2S) 1.64102 -1.02669 3 O 1 S Ryd( 3S) 0.01836 0.83881 4 O 1 S Ryd( 4S) 0.00014 1.59341 5 O 1 S Ryd( 5S) 0.00000 48.89019 6 O 1 px Val( 2p) 1.34415 -0.47296 7 O 1 px Ryd( 4p) 0.00075 0.58746 8 O 1 px Ryd( 3p) 0.00000 0.58024 9 O 1 px Ryd( 5p) 0.00000 4.70482 10 O 1 py Val( 2p) 1.11549 -0.44185 11 O 1 py Ryd( 4p) 0.00924 0.80768 12 O 1 py Ryd( 3p) 0.00050 0.59574 13 O 1 py Ryd( 5p) 0.00003 5.29452 14 O 1 pz Val( 2p) 1.56252 -0.48190 15 O 1 pz Ryd( 4p) 0.00241 0.70767 16 O 1 pz Ryd( 3p) 0.00021 0.58189 17 O 1 pz Ryd( 5p) 0.00007 4.89758 18 O 1 dxy Ryd( 3d) 0.00527 1.45791 19 O 1 dxy Ryd( 4d) 0.00000 6.55818 20 O 1 dxz Ryd( 3d) 0.00369 1.42432 21 O 1 dxz Ryd( 4d) 0.00001 6.47470 22 O 1 dyz Ryd( 3d) 0.00736 2.11158 23 O 1 dyz Ryd( 4d) 0.00004 6.97218 24 O 1 dx2y2 Ryd( 3d) 0.00512 1.83223 25 O 1 dx2y2 Ryd( 4d) 0.00001 6.75528 26 O 1 dz2 Ryd( 3d) 0.00503 1.46151 27 O 1 dz2 Ryd( 4d) 0.00001 6.60784 28 O 2 S Cor( 1S) 1.99989 -19.10783 29 O 2 S Val( 2S) 1.83835 -0.99386 30 O 2 S Ryd( 3S) 0.00939 0.55934 31 O 2 S Ryd( 4S) 0.00129 1.28037 32 O 2 S Ryd( 5S) 0.00000 49.53354 33 O 2 px Val( 2p) 1.32025 -0.35272 34 O 2 px Ryd( 3p) 0.00118 0.57564 35 O 2 px Ryd( 4p) 0.00010 0.75797 36 O 2 px Ryd( 5p) 0.00000 4.67816 37 O 2 py Val( 2p) 1.23831 -0.32338 38 O 2 py Ryd( 3p) 0.00556 0.67592 39 O 2 py Ryd( 4p) 0.00020 0.72294 40 O 2 py Ryd( 5p) 0.00001 5.03921 41 O 2 pz Val( 2p) 1.71734 -0.35456 42 O 2 pz Ryd( 3p) 0.00305 0.62320 43 O 2 pz Ryd( 4p) 0.00017 0.78252 44 O 2 pz Ryd( 5p) 0.00001 4.82494 45 O 2 dxy Ryd( 3d) 0.00109 2.35947 46 O 2 dxy Ryd( 4d) 0.00000 6.24559 47 O 2 dxz Ryd( 3d) 0.00042 2.23574 48 O 2 dxz Ryd( 4d) 0.00000 6.04220 49 O 2 dyz Ryd( 3d) 0.00114 2.55247 50 O 2 dyz Ryd( 4d) 0.00002 6.52486 51 O 2 dx2y2 Ryd( 3d) 0.00080 2.43951 52 O 2 dx2y2 Ryd( 4d) 0.00002 6.39846 53 O 2 dz2 Ryd( 3d) 0.00073 2.37912 54 O 2 dz2 Ryd( 4d) 0.00002 6.25242 55 O 3 S Cor( 1S) 1.99989 -19.10783 56 O 3 S Val( 2S) 1.83835 -0.99386 57 O 3 S Ryd( 3S) 0.00939 0.55934 58 O 3 S Ryd( 4S) 0.00129 1.28037 59 O 3 S Ryd( 5S) 0.00000 49.53354 60 O 3 px Val( 2p) 1.32025 -0.35272 61 O 3 px Ryd( 3p) 0.00118 0.57564 62 O 3 px Ryd( 4p) 0.00010 0.75797 63 O 3 px Ryd( 5p) 0.00000 4.67816 64 O 3 py Val( 2p) 1.23831 -0.32338 65 O 3 py Ryd( 3p) 0.00556 0.67592 66 O 3 py Ryd( 4p) 0.00020 0.72294 67 O 3 py Ryd( 5p) 0.00001 5.03921 68 O 3 pz Val( 2p) 1.71734 -0.35456 69 O 3 pz Ryd( 3p) 0.00305 0.62320 70 O 3 pz Ryd( 4p) 0.00017 0.78252 71 O 3 pz Ryd( 5p) 0.00001 4.82494 72 O 3 dxy Ryd( 3d) 0.00109 2.35947 73 O 3 dxy Ryd( 4d) 0.00000 6.24559 74 O 3 dxz Ryd( 3d) 0.00042 2.23574 75 O 3 dxz Ryd( 4d) 0.00000 6.04220 76 O 3 dyz Ryd( 3d) 0.00114 2.55247 77 O 3 dyz Ryd( 4d) 0.00002 6.52486 78 O 3 dx2y2 Ryd( 3d) 0.00080 2.43951 79 O 3 dx2y2 Ryd( 4d) 0.00002 6.39846 80 O 3 dz2 Ryd( 3d) 0.00073 2.37912 81 O 3 dz2 Ryd( 4d) 0.00002 6.25242 WARNING: Population inversion found on atom O 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 0.27871 1.99983 5.66319 0.05827 7.72129 O 2 -0.13936 1.99989 6.11425 0.02521 8.13936 O 3 -0.13936 1.99989 6.11425 0.02521 8.13936 ======================================================================= * Total * 0.00000 5.99962 17.89168 0.10869 24.00000 Natural Population -------------------------------------------------------- Core 5.99962 ( 99.9937% of 6) Valence 17.89168 ( 99.3982% of 18) Natural Minimal Basis 23.89131 ( 99.5471% of 24) Natural Rydberg Basis 0.10869 ( 0.4529% of 24) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.64)2p( 4.02)3S( 0.02)3d( 0.03)4p( 0.01) O 2 [core]2S( 1.84)2p( 4.28)3S( 0.01)3p( 0.01) O 3 [core]2S( 1.84)2p( 4.28)3S( 0.01)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 23.17335 0.82665 3 3 0 6 1 1 0.59 2(2) 1.90 23.19630 0.80370 3 3 0 6 1 1 0.44 3(3) 1.90 23.17335 0.82665 3 3 0 6 1 1 0.59 4(4) 1.90 23.19630 0.80370 3 3 0 6 1 1 0.44 5(1) 1.80 23.19630 0.80370 3 3 0 6 1 1 0.44 6(2) 1.80 23.17335 0.82665 3 3 0 6 1 1 0.59 7(3) 1.80 23.19630 0.80370 3 3 0 6 1 1 0.44 8(1) 1.70 23.19630 0.80370 3 3 0 6 1 1 0.44 9(2) 1.70 23.17335 0.82665 3 3 0 6 1 1 0.59 10(3) 1.70 23.19630 0.80370 3 3 0 6 1 1 0.44 11(1) 1.60 23.19630 0.80370 3 3 0 6 1 1 0.44 12(2) 1.60 23.17335 0.82665 3 3 0 6 1 1 0.59 13(3) 1.60 23.19630 0.80370 3 3 0 6 1 1 0.44 14(1) 1.50 23.19630 0.80370 3 3 0 6 1 1 0.44 15(2) 1.50 23.17335 0.82665 3 3 0 6 1 1 0.59 16(3) 1.50 23.19630 0.80370 3 3 0 6 1 1 0.44 17(1) 1.90 23.19630 0.80370 3 3 0 6 1 1 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure --- Apparent excited state configuration --- The following "inverted" NBO labels reflect the actual hybrid overlap: NBO 3 has been relabelled BD* NBO 81 has been relabelled BD -------------------------------------------------------- Core 5.99962 ( 99.994% of 6) Valence Lewis 15.84980 ( 88.054% of 18) ================== ============================ Total Lewis 21.84942 ( 91.039% of 24) ----------------------------------------------------- Valence non-Lewis 2.10615 ( 8.776% of 24) Rydberg non-Lewis 0.04443 ( 0.185% of 24) ================== ============================ Total non-Lewis 2.15058 ( 8.961% of 24) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99647) BD ( 1) O 1 - O 2 ( 57.71%) 0.7597* O 1 s( 23.25%)p 3.29( 76.40%)d 0.02( 0.35%) 0.0000 0.4780 -0.0633 -0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.7037 -0.0504 -0.0020 -0.0004 -0.5161 0.0010 -0.0049 0.0029 0.0000 0.0000 0.0000 0.0000 -0.0480 -0.0043 -0.0319 -0.0005 0.0134 -0.0015 ( 42.29%) 0.6503* O 2 s( 14.56%)p 5.86( 85.27%)d 0.01( 0.17%) 0.0000 0.3716 -0.0842 -0.0200 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8012 0.0676 0.0090 0.0006 0.4527 -0.0330 -0.0048 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0312 -0.0033 -0.0257 -0.0041 -0.0062 -0.0016 2. (1.99647) BD ( 1) O 1 - O 3 ( 57.71%) 0.7597* O 1 s( 23.25%)p 3.29( 76.40%)d 0.02( 0.35%) -0.0000 -0.4780 0.0633 0.0017 -0.0000 0.0000 0.0000 0.0000 0.0000 0.7037 -0.0504 -0.0020 -0.0004 0.5161 -0.0010 0.0049 -0.0029 0.0000 0.0000 0.0000 0.0000 -0.0480 -0.0043 0.0319 0.0005 -0.0134 0.0015 ( 42.29%) 0.6503* O 3 s( 14.56%)p 5.86( 85.27%)d 0.01( 0.17%) -0.0000 -0.3716 0.0842 0.0200 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.8012 0.0676 0.0090 0.0006 -0.4527 0.0330 0.0048 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0312 -0.0033 0.0257 0.0041 0.0062 0.0016 3. (1.99472) BD*( 1) O 2 - O 3 ( 50.00%) 0.7071* O 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0280 -0.0006 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 0.0019 0.0121 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 50.00%) -0.7071* O 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9994 0.0280 -0.0006 -0.0009 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0187 -0.0019 0.0121 -0.0015 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 4. (1.99984) CR ( 1) O 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 0.0001 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 5. (1.99989) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 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 6. (1.99989) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -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 7. (1.99401) LP ( 1) O 1 s( 54.32%)p 0.84( 45.61%)d 0.00( 0.07%) -0.0000 0.7356 0.0458 0.0014 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.6747 0.0307 -0.0013 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0063 0.0016 -0.0260 0.0020 8. (1.34860) LP ( 2) O 1 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 0.0236 0.0019 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0523 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99797) LP ( 1) O 2 s( 81.09%)p 0.23( 18.90%)d 0.00( 0.01%) -0.0001 0.9004 0.0168 0.0023 -0.0000 0.0000 0.0000 0.0000 0.0000 0.1953 -0.0104 -0.0015 0.0020 -0.3882 -0.0011 0.0008 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0047 0.0013 0.0027 0.0013 -0.0059 0.0014 10. (1.93524) LP ( 2) O 2 s( 5.04%)p18.85( 94.92%)d 0.01( 0.04%) -0.0002 0.2243 -0.0044 0.0022 -0.0000 0.0000 0.0000 0.0000 0.0000 0.5564 0.0133 0.0003 0.0002 0.7994 0.0199 0.0027 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0100 0.0011 0.0095 -0.0003 0.0147 -0.0015 11. (1.99797) LP ( 1) O 3 s( 81.09%)p 0.23( 18.90%)d 0.00( 0.01%) -0.0001 0.9004 0.0168 0.0023 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.1953 0.0104 0.0015 -0.0020 -0.3882 -0.0011 0.0008 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.0047 -0.0013 0.0027 0.0013 -0.0059 0.0014 12. (1.93524) LP ( 2) O 3 s( 5.04%)p18.85( 94.92%)d 0.01( 0.04%) -0.0002 0.2243 -0.0044 0.0022 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.5564 -0.0133 -0.0003 -0.0002 0.7994 0.0199 0.0027 0.0003 0.0000 0.0000 0.0000 0.0000 0.0100 -0.0011 0.0095 -0.0003 0.0147 -0.0015 13. (0.01243) RY*( 1) O 1 s( 47.94%)p 0.06( 3.10%)d 1.02( 48.96%) -0.0000 0.0317 0.6912 -0.0249 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0743 0.1473 0.0584 0.0189 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.5063 -0.0006 0.4829 -0.0003 14. (0.00733) RY*( 2) O 1 s( 0.00%)p 1.00( 63.37%)d 0.58( 36.63%) 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0958 0.7684 -0.1756 -0.0576 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.6052 -0.0047 0.0000 0.0000 0.0000 -0.0000 15. (0.00528) RY*( 3) O 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 0.9997 -0.0253 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (0.00152) RY*( 4) O 1 s( 0.00%)p 1.00( 54.09%)d 0.85( 45.91%) 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 -0.6185 -0.3940 0.0559 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.6764 0.0397 -0.0000 -0.0000 0.0000 -0.0000 17. (0.00081) RY*( 5) O 1 s( 40.21%)p 1.09( 43.82%)d 0.40( 15.97%) -0.0000 0.0146 0.5171 -0.3668 -0.0019 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0338 -0.5296 -0.3927 0.0494 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.2953 -0.1026 -0.2486 0.0110 18. (0.00004) RY*( 6) O 1 s( 22.79%)p 2.22( 50.53%)d 1.17( 26.68%) 19. (0.00001) RY*( 7) O 1 s( 0.00%)p 1.00( 82.80%)d 0.21( 17.20%) 20. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00(100.00%) 21. (0.00000) RY*( 9) O 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 22. (0.00000) RY*(10) O 1 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*(11) O 1 s( 26.36%)p 2.79( 73.53%)d 0.00( 0.10%) 24. (0.00000) RY*(12) O 1 s( 0.73%)p99.99( 98.92%)d 0.49( 0.36%) 25. (0.00000) RY*(13) O 1 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*(14) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(15) O 1 s( 0.00%)p 1.00( 0.27%)d99.99( 99.73%) 28. (0.00000) RY*(16) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 29. (0.00000) RY*(17) O 1 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%) 30. (0.00000) RY*(18) O 1 s( 0.00%)p 1.00( 0.21%)d99.99( 99.79%) 31. (0.00000) RY*(19) O 1 s( 53.96%)p 0.26( 13.82%)d 0.60( 32.22%) 32. (0.00000) RY*(20) O 1 s( 0.38%)p 1.57( 0.60%)d99.99( 99.02%) 33. (0.00000) RY*(21) O 1 s( 6.82%)p 2.46( 16.79%)d11.20( 76.39%) 34. (0.00000) RY*(22) O 1 s( 0.01%)p 0.00( 0.00%)d 1.00( 99.99%) 35. (0.00522) RY*( 1) O 2 s( 49.96%)p 0.89( 44.66%)d 0.11( 5.39%) 0.0000 0.0134 0.6331 -0.3139 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0435 -0.4380 0.0491 0.0031 0.0439 -0.4793 0.1368 0.0016 0.0000 0.0000 0.0000 0.0000 -0.1257 -0.0069 0.0559 0.0087 0.1866 -0.0018 36. (0.00178) RY*( 2) O 2 s( 0.00%)p 1.00( 79.08%)d 0.26( 20.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0138 0.8543 -0.2460 0.0192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3936 0.0035 -0.2321 0.0175 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (0.00122) RY*( 3) O 2 s( 52.11%)p 0.74( 38.75%)d 0.18( 9.15%) 0.0000 0.0093 -0.2614 0.6728 0.0044 -0.0000 -0.0000 -0.0000 -0.0000 -0.0218 -0.5220 0.2148 -0.0075 0.0190 -0.2036 0.1498 0.0638 -0.0000 -0.0000 -0.0000 -0.0000 0.1038 -0.0083 0.2684 -0.0156 0.0837 0.0368 38. (0.00024) RY*( 4) O 2 s( 4.99%)p14.86( 74.21%)d 4.17( 20.80%) -0.0000 -0.0181 -0.0751 0.2097 0.0029 -0.0000 -0.0000 -0.0000 -0.0000 0.0596 0.4997 0.3801 -0.0776 -0.0362 -0.5693 -0.1031 -0.0486 -0.0000 -0.0000 -0.0000 -0.0000 -0.2482 0.0917 -0.2316 0.0212 0.2221 -0.1859 39. (0.00004) RY*( 5) O 2 s( 21.89%)p 3.19( 69.76%)d 0.38( 8.35%) 40. (0.00000) RY*( 6) O 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 41. (0.00000) RY*( 7) O 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 42. (0.00000) RY*( 8) O 2 s( 60.23%)p 0.66( 39.76%)d 0.00( 0.01%) 43. (0.00000) RY*( 9) O 2 s( 0.14%)p99.99( 99.80%)d 0.38( 0.05%) 44. (0.00000) RY*(10) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 45. (0.00001) RY*(11) O 2 s( 1.85%)p51.68( 95.63%)d 1.36( 2.52%) 46. (0.00000) RY*(12) O 2 s( 0.89%)p99.99( 98.73%)d 0.42( 0.37%) 47. (0.00000) RY*(13) O 2 s( 0.00%)p 1.00( 16.42%)d 5.09( 83.58%) 48. (0.00000) RY*(14) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00000) RY*(15) O 2 s( 0.00%)p 1.00( 4.52%)d21.10( 95.48%) 50. (0.00000) RY*(16) O 2 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 51. (0.00000) RY*(17) O 2 s( 1.10%)p 8.58( 9.43%)d81.36( 89.47%) 52. (0.00000) RY*(18) O 2 s( 0.28%)p 5.54( 1.53%)d99.99( 98.20%) 53. (0.00000) RY*(19) O 2 s( 1.59%)p 8.05( 12.79%)d53.87( 85.62%) 54. (0.00000) RY*(20) O 2 s( 0.02%)p 2.27( 0.05%)d99.99( 99.93%) 55. (0.00000) RY*(21) O 2 s( 2.83%)p 3.10( 8.78%)d31.21( 88.38%) 56. (0.00000) RY*(22) O 2 s( 1.43%)p 4.91( 7.02%)d64.02( 91.55%) 57. (0.00522) RY*( 1) O 3 s( 49.96%)p 0.89( 44.66%)d 0.11( 5.39%) 0.0000 0.0134 0.6331 -0.3139 0.0017 0.0000 0.0000 0.0000 0.0000 0.0435 0.4380 -0.0491 -0.0031 0.0439 -0.4793 0.1368 0.0016 0.0000 0.0000 0.0000 0.0000 0.1257 0.0069 0.0559 0.0087 0.1866 -0.0018 58. (0.00178) RY*( 2) O 3 s( 0.00%)p 1.00( 79.08%)d 0.26( 20.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0138 0.8543 -0.2460 0.0192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3936 -0.0035 -0.2321 0.0175 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. (0.00122) RY*( 3) O 3 s( 52.11%)p 0.74( 38.75%)d 0.18( 9.15%) 0.0000 0.0093 -0.2614 0.6728 0.0044 0.0000 0.0000 0.0000 0.0000 0.0218 0.5220 -0.2148 0.0075 0.0190 -0.2036 0.1498 0.0638 0.0000 0.0000 0.0000 0.0000 -0.1038 0.0083 0.2684 -0.0156 0.0837 0.0368 60. (0.00024) RY*( 4) O 3 s( 4.99%)p14.86( 74.21%)d 4.17( 20.80%) -0.0000 -0.0181 -0.0751 0.2097 0.0029 -0.0000 -0.0000 -0.0000 -0.0000 -0.0596 -0.4997 -0.3801 0.0776 -0.0362 -0.5693 -0.1031 -0.0486 -0.0000 -0.0000 -0.0000 -0.0000 0.2482 -0.0917 -0.2316 0.0212 0.2221 -0.1859 61. (0.00004) RY*( 5) O 3 s( 21.89%)p 3.19( 69.76%)d 0.38( 8.35%) 62. (0.00000) RY*( 6) O 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 63. (0.00000) RY*( 7) O 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 64. (0.00000) RY*( 8) O 3 s( 60.23%)p 0.66( 39.76%)d 0.00( 0.01%) 65. (0.00000) RY*( 9) O 3 s( 0.14%)p99.99( 99.80%)d 0.38( 0.05%) 66. (0.00000) RY*(10) O 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 67. (0.00001) RY*(11) O 3 s( 1.85%)p51.68( 95.63%)d 1.36( 2.52%) 68. (0.00000) RY*(12) O 3 s( 0.89%)p99.99( 98.73%)d 0.42( 0.37%) 69. (0.00000) RY*(13) O 3 s( 0.00%)p 1.00( 16.42%)d 5.09( 83.58%) 70. (0.00000) RY*(14) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 71. (0.00000) RY*(15) O 3 s( 0.00%)p 1.00( 4.52%)d21.10( 95.48%) 72. (0.00000) RY*(16) O 3 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 73. (0.00000) RY*(17) O 3 s( 1.10%)p 8.58( 9.43%)d81.36( 89.47%) 74. (0.00000) RY*(18) O 3 s( 0.28%)p 5.54( 1.53%)d99.99( 98.20%) 75. (0.00000) RY*(19) O 3 s( 1.59%)p 8.05( 12.79%)d53.87( 85.62%) 76. (0.00000) RY*(20) O 3 s( 0.02%)p 2.27( 0.05%)d99.99( 99.93%) 77. (0.00000) RY*(21) O 3 s( 2.83%)p 3.10( 8.78%)d31.21( 88.38%) 78. (0.00000) RY*(22) O 3 s( 1.43%)p 4.91( 7.02%)d64.02( 91.55%) 79. (0.05571) BD*( 1) O 1 - O 2 ( 42.29%) 0.6503* O 1 s( 23.25%)p 3.29( 76.40%)d 0.02( 0.35%) -0.0000 -0.4780 0.0633 0.0017 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.7037 0.0504 0.0020 0.0004 0.5161 -0.0010 0.0049 -0.0029 -0.0000 -0.0000 -0.0000 -0.0000 0.0480 0.0043 0.0319 0.0005 -0.0134 0.0015 ( 57.71%) -0.7597* O 2 s( 14.56%)p 5.86( 85.27%)d 0.01( 0.17%) -0.0000 -0.3716 0.0842 0.0200 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8012 -0.0676 -0.0090 -0.0006 -0.4527 0.0330 0.0048 0.0008 -0.0000 -0.0000 -0.0000 -0.0000 0.0312 0.0033 0.0257 0.0041 0.0062 0.0016 80. (0.05571) BD*( 1) O 1 - O 3 ( 42.29%) 0.6503* O 1 s( 23.25%)p 3.29( 76.40%)d 0.02( 0.35%) 0.0000 0.4780 -0.0633 -0.0017 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.7037 0.0504 0.0020 0.0004 -0.5161 0.0010 -0.0049 0.0029 -0.0000 -0.0000 -0.0000 -0.0000 0.0480 0.0043 -0.0319 -0.0005 0.0134 -0.0015 ( 57.71%) -0.7597* O 3 s( 14.56%)p 5.86( 85.27%)d 0.01( 0.17%) 0.0000 0.3716 -0.0842 -0.0200 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8012 -0.0676 -0.0090 -0.0006 0.4527 -0.0330 -0.0048 -0.0008 -0.0000 -0.0000 -0.0000 -0.0000 0.0312 0.0033 -0.0257 -0.0041 -0.0062 -0.0016 81. (0.64784) BD ( 1) O 2 - O 3 ( 50.00%) 0.7071* O 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0280 -0.0006 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 0.0019 0.0121 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* O 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9994 0.0280 -0.0006 -0.0009 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0187 -0.0019 0.0121 -0.0015 -0.0000 -0.0000 -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 ======================================================================================== 1. BD ( 1) O 1 - O 2 120.9 90.0 128.5 90.0 7.6 60.2 270.0 1.1 2. BD ( 1) O 1 - O 3 120.9 270.0 128.5 270.0 7.6 60.2 90.0 1.1 3. BD*( 1) O 2 - O 3 90.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 7. LP ( 1) O 1 -- -- 0.0 0.0 -- -- -- -- 8. LP ( 2) O 1 -- -- 90.0 0.0 -- -- -- -- 10. LP ( 2) O 2 -- -- 34.7 90.0 -- -- -- -- 12. LP ( 2) O 3 -- -- 34.7 270.0 -- -- -- -- 81. BD ( 1) O 2 - O 3 90.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol 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) O 1 - O 2 / 57. RY*( 1) O 3 0.96 1.71 0.036 1. BD ( 1) O 1 - O 2 / 59. RY*( 3) O 3 0.74 1.94 0.034 2. BD ( 1) O 1 - O 3 / 35. RY*( 1) O 2 0.96 1.71 0.036 2. BD ( 1) O 1 - O 3 / 37. RY*( 3) O 2 0.74 1.94 0.034 3. BD*( 1) O 2 - O 3 / 15. RY*( 3) O 1 6.02 1.80 0.093 5. CR ( 1) O 2 / 14. RY*( 2) O 1 0.95 19.96 0.123 6. CR ( 1) O 3 / 14. RY*( 2) O 1 0.95 19.96 0.123 7. LP ( 1) O 1 / 35. RY*( 1) O 2 1.65 1.42 0.043 7. LP ( 1) O 1 / 57. RY*( 1) O 3 1.65 1.42 0.043 8. LP ( 2) O 1 / 36. RY*( 2) O 2 2.40 1.55 0.066 8. LP ( 2) O 1 / 58. RY*( 2) O 3 2.40 1.55 0.066 8. LP ( 2) O 1 / 81. BD ( 1) O 2 - O 3 343.56 0.14 0.198 9. LP ( 1) O 2 / 16. RY*( 4) O 1 1.18 2.80 0.051 10. LP ( 2) O 2 / 13. RY*( 1) O 1 2.99 1.33 0.057 10. LP ( 2) O 2 / 14. RY*( 2) O 1 1.15 1.26 0.035 10. LP ( 2) O 2 / 17. RY*( 5) O 1 0.67 1.61 0.030 10. LP ( 2) O 2 / 80. BD*( 1) O 1 - O 3 16.35 0.61 0.089 11. LP ( 1) O 3 / 16. RY*( 4) O 1 1.18 2.80 0.051 12. LP ( 2) O 3 / 13. RY*( 1) O 1 2.99 1.33 0.057 12. LP ( 2) O 3 / 14. RY*( 2) O 1 1.15 1.26 0.035 12. LP ( 2) O 3 / 17. RY*( 5) O 1 0.67 1.61 0.030 12. LP ( 2) O 3 / 79. BD*( 1) O 1 - O 2 16.35 0.61 0.089 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (O3) 1. BD ( 1) O 1 - O 2 1.99647 -1.09833 57(v),59(v) 2. BD ( 1) O 1 - O 3 1.99647 -1.09833 35(v),37(v) 3. BD*( 1) O 2 - O 3 1.99472 -0.37484 15(v) 4. CR ( 1) O 1 1.99984 -19.29094 5. CR ( 1) O 2 1.99989 -19.10814 14(v) 6. CR ( 1) O 3 1.99989 -19.10814 14(v) 7. LP ( 1) O 1 1.99401 -0.80859 35(v),57(v) 8. LP ( 2) O 1 1.34860 -0.47613 81(v),36(v),58(v) 9. LP ( 1) O 2 1.99797 -0.90284 16(v) 10. LP ( 2) O 2 1.93524 -0.40542 80(v),13(v),14(v),17(v) 11. LP ( 1) O 3 1.99797 -0.90284 16(v) 12. LP ( 2) O 3 1.93524 -0.40542 79(v),13(v),14(v),17(v) 13. RY*( 1) O 1 0.01243 0.92156 14. RY*( 2) O 1 0.00733 0.85448 15. RY*( 3) O 1 0.00528 1.43011 16. RY*( 4) O 1 0.00152 1.90105 17. RY*( 5) O 1 0.00081 1.20918 18. RY*( 6) O 1 0.00004 0.87297 19. RY*( 7) O 1 0.00001 0.77221 20. RY*( 8) O 1 0.00000 0.58903 21. RY*( 9) O 1 0.00000 5.32786 22. RY*( 10) O 1 0.00000 0.58029 23. RY*( 11) O 1 0.00000 0.67223 24. RY*( 12) O 1 0.00000 4.85469 25. RY*( 13) O 1 0.00000 4.70481 26. RY*( 14) O 1 0.00000 6.58597 27. RY*( 15) O 1 0.00000 1.42584 28. RY*( 16) O 1 0.00000 6.47473 29. RY*( 17) O 1 0.00000 48.93900 30. RY*( 18) O 1 0.00000 6.91253 31. RY*( 19) O 1 0.00000 2.12592 32. RY*( 20) O 1 0.00000 6.64140 33. RY*( 21) O 1 0.00000 1.31191 34. RY*( 22) O 1 0.00000 6.60956 35. RY*( 1) O 2 0.00522 0.60667 36. RY*( 2) O 2 0.00178 1.06890 37. RY*( 3) O 2 0.00122 0.84247 38. RY*( 4) O 2 0.00024 1.00516 39. RY*( 5) O 2 0.00004 1.09710 40. RY*( 6) O 2 0.00000 4.68068 41. RY*( 7) O 2 0.00000 49.51961 42. RY*( 8) O 2 0.00000 1.38299 43. RY*( 9) O 2 0.00000 4.98962 44. RY*( 10) O 2 0.00000 0.56391 45. RY*( 11) O 2 0.00001 0.66204 46. RY*( 12) O 2 0.00000 4.80391 47. RY*( 13) O 2 0.00000 2.13175 48. RY*( 14) O 2 0.00000 6.24192 49. RY*( 15) O 2 0.00000 2.15808 50. RY*( 16) O 2 0.00000 6.05099 51. RY*( 17) O 2 0.00000 2.41109 52. RY*( 18) O 2 0.00000 6.47773 53. RY*( 19) O 2 0.00000 2.22868 54. RY*( 20) O 2 0.00000 6.43084 55. RY*( 21) O 2 0.00000 2.21307 56. RY*( 22) O 2 0.00000 5.89203 57. RY*( 1) O 3 0.00522 0.60667 58. RY*( 2) O 3 0.00178 1.06890 59. RY*( 3) O 3 0.00122 0.84247 60. RY*( 4) O 3 0.00024 1.00516 61. RY*( 5) O 3 0.00004 1.09710 62. RY*( 6) O 3 0.00000 4.68068 63. RY*( 7) O 3 0.00000 49.51961 64. RY*( 8) O 3 0.00000 1.38299 65. RY*( 9) O 3 0.00000 4.98962 66. RY*( 10) O 3 0.00000 0.56391 67. RY*( 11) O 3 0.00001 0.66204 68. RY*( 12) O 3 0.00000 4.80391 69. RY*( 13) O 3 0.00000 2.13175 70. RY*( 14) O 3 0.00000 6.24192 71. RY*( 15) O 3 0.00000 2.15808 72. RY*( 16) O 3 0.00000 6.05099 73. RY*( 17) O 3 0.00000 2.41109 74. RY*( 18) O 3 0.00000 6.47773 75. RY*( 19) O 3 0.00000 2.22868 76. RY*( 20) O 3 0.00000 6.43084 77. RY*( 21) O 3 0.00000 2.21307 78. RY*( 22) O 3 0.00000 5.89203 79. BD*( 1) O 1 - O 2 0.05571 0.20077 80. BD*( 1) O 1 - O 3 0.05571 0.20077 81. BD ( 1) O 2 - O 3 0.64784 -0.33349 8(v) ------------------------------- Total Lewis 21.84942 ( 91.0392%) Valence non-Lewis 2.10615 ( 8.7756%) Rydberg non-Lewis 0.04443 ( 0.1851%) ------------------------------- Total unit 1 24.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\O3\ESSELMAN\08-Jul-2025\0 \\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\O3 ozone C2v\\ 0,1\O\O,1,1.256863532\O,1,1.256863532,2,118.2866061\\Version=ES64L-G16 RevC.01\State=1-A1\HF=-225.4901694\RMSD=4.758e-09\Dipole=-0.2302341,0. ,-0.137556\Quadrupole=-0.2883512,1.0120258,-0.7236746,0.,0.4044681,0.\ PG=C02V [C2(O1),SGV(O2)]\\@ The archive entry for this job was punched. IBM COMPATIBILITY IS LIKE PREGNANCY. YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Job cpu time: 0 days 0 hours 0 minutes 3.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.1 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue Jul 8 15:55:47 2025.