Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395974/Gau-1096866.inp" -scrdir="/scratch/webmo-1704971/395974/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1096867. 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 8-Sep-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; ---------- O2 triplet ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 O O 1 B1 Variables: B1 1.20831 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 1.208306 --------------------------------------------------------------------- Stoichiometry O2(3) Framework group D*H[C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 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 0.604153 2 8 0 0.000000 0.000000 -0.604153 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 43.2824070 43.2824070 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 **** There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 6 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 15 symmetry adapted cartesian basis functions of B1U symmetry. There are 6 symmetry adapted cartesian basis functions of B2U symmetry. There are 6 symmetry adapted cartesian basis functions of B3U symmetry. There are 13 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 6 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. 54 basis functions, 84 primitive gaussians, 58 cartesian basis functions 9 alpha electrons 7 beta electrons nuclear repulsion energy 28.0287787190 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 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= 54 RedAO= T EigKep= 7.48D-04 NBF= 13 2 6 6 2 13 6 6 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 6 6 2 13 6 6 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: Alpha Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (DLTG) (DLTG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) Beta Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (DLTG) (DLTG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 3-SGG. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=15204625. 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(UB3LYP) = -150.374656946 A.U. after 10 cycles NFock= 10 Conv=0.11D-08 -V/T= 2.0026 = 0.0000 = 0.0000 = 1.0000 = 2.0092 S= 1.0031 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0092, after 2.0000 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) Virtual (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (DLTG) (DLTG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) Beta Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (DLTG) (DLTG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) The electronic state is 3-SGG. Alpha occ. eigenvalues -- -19.29462 -19.29444 -1.31925 -0.85056 -0.57580 Alpha occ. eigenvalues -- -0.57580 -0.56477 -0.32169 -0.32169 Alpha virt. eigenvalues -- 0.07913 0.08051 0.12672 0.12672 0.19104 Alpha virt. eigenvalues -- 0.20231 0.20231 0.23961 0.33404 0.89366 Alpha virt. eigenvalues -- 0.91775 0.91775 0.93210 0.99467 0.99467 Alpha virt. eigenvalues -- 1.13904 1.19943 1.19943 1.27839 1.27839 Alpha virt. eigenvalues -- 1.46829 1.59346 1.59346 2.18909 2.21125 Alpha virt. eigenvalues -- 2.21125 2.47445 4.68287 4.68287 4.71117 Alpha virt. eigenvalues -- 4.93073 4.93073 6.16851 6.47912 6.47912 Alpha virt. eigenvalues -- 6.60516 6.60516 6.70574 6.70574 6.74855 Alpha virt. eigenvalues -- 6.74855 6.90629 7.05905 49.65986 49.70916 Beta occ. eigenvalues -- -19.26397 -19.26365 -1.26202 -0.76148 -0.52459 Beta occ. eigenvalues -- -0.47344 -0.47344 Beta virt. eigenvalues -- -0.12879 -0.12879 0.08545 0.09101 0.13545 Beta virt. eigenvalues -- 0.13545 0.19057 0.21470 0.21470 0.27763 Beta virt. eigenvalues -- 0.34082 0.90496 0.94199 0.95944 0.95944 Beta virt. eigenvalues -- 1.04078 1.04078 1.16641 1.24232 1.24232 Beta virt. eigenvalues -- 1.30883 1.30883 1.50523 1.65410 1.65410 Beta virt. eigenvalues -- 2.22307 2.24621 2.24621 2.49410 4.73119 Beta virt. eigenvalues -- 4.75772 4.75772 5.00828 5.00828 6.19977 Beta virt. eigenvalues -- 6.59480 6.59480 6.72062 6.72062 6.76821 Beta virt. eigenvalues -- 6.76821 6.81314 6.81314 6.94747 7.10467 Beta virt. eigenvalues -- 49.69018 49.73953 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -19.29462 -19.29444 -1.31925 -0.85056 -0.57580 1 1 O 1S 0.38954 0.38954 -0.08617 -0.09280 0.00000 2 2S 0.33238 0.33233 -0.13822 -0.15054 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.21984 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00118 -0.00087 -0.07946 0.06186 0.00000 6 3S 0.00970 0.00980 0.41074 0.46317 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.32481 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00002 -0.00025 -0.12309 0.08254 0.00000 10 4S -0.00429 -0.00833 0.21938 0.43246 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.22473 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00042 0.00206 -0.03576 0.01996 0.00000 14 5S 0.00128 0.01840 -0.01069 -0.12405 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.01104 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ -0.00052 -0.00577 0.00844 0.04619 0.00000 18 6D 0 0.00004 -0.00013 0.00812 -0.00632 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00831 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.00068 0.00024 0.01687 -0.00869 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 -0.02743 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 -0.00000 0.00000 -0.00000 -0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 O 1S 0.38954 -0.38954 -0.08617 0.09280 0.00000 29 2S 0.33238 -0.33233 -0.13822 0.15054 0.00000 30 2PX 0.00000 0.00000 0.00000 0.00000 0.21984 31 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 2PZ 0.00118 -0.00087 0.07946 0.06186 0.00000 33 3S 0.00970 -0.00980 0.41074 -0.46317 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.32481 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ -0.00002 -0.00025 0.12309 0.08254 0.00000 37 4S -0.00429 0.00833 0.21938 -0.43246 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00000 0.22473 39 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 4PZ -0.00042 0.00206 0.03576 0.01996 0.00000 41 5S 0.00128 -0.01840 -0.01069 0.12405 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00000 0.01104 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 5PZ 0.00052 -0.00577 -0.00844 0.04619 0.00000 45 6D 0 0.00004 0.00013 0.00812 0.00632 0.00000 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00831 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 -0.00068 -0.00024 0.01687 0.00869 0.00000 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.02743 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 -0.00000 -0.00000 -0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (SGG)--O (PIG)--O (PIG)--O (SGG)--V Eigenvalues -- -0.57580 -0.56477 -0.32169 -0.32169 0.07913 1 1 O 1S 0.00000 -0.03094 0.00000 0.00000 0.02714 2 2S 0.00000 -0.05051 0.00000 0.00000 0.04409 3 2PX 0.00000 0.00000 0.25321 0.00000 0.00000 4 2PY 0.21984 0.00000 0.00000 0.25321 0.00000 5 2PZ 0.00000 0.21746 0.00000 0.00000 -0.04919 6 3S 0.00000 0.15220 0.00000 0.00000 -0.12760 7 3PX 0.00000 0.00000 0.36858 0.00000 0.00000 8 3PY 0.32481 0.00000 0.00000 0.36858 0.00000 9 3PZ 0.00000 0.31891 0.00000 0.00000 -0.04546 10 4S 0.00000 0.20621 0.00000 0.00000 -0.62565 11 4PX 0.00000 0.00000 0.34213 0.00000 0.00000 12 4PY 0.22473 0.00000 0.00000 0.34213 0.00000 13 4PZ 0.00000 0.19952 0.00000 0.00000 -0.16634 14 5S 0.00000 0.03745 0.00000 0.00000 0.93233 15 5PX 0.00000 0.00000 0.06958 0.00000 0.00000 16 5PY 0.01104 0.00000 0.00000 0.06958 0.00000 17 5PZ 0.00000 0.00053 0.00000 0.00000 0.29744 18 6D 0 0.00000 -0.01063 0.00000 0.00000 -0.00234 19 6D+1 0.00000 0.00000 0.00202 0.00000 0.00000 20 6D-1 -0.00831 0.00000 0.00000 0.00202 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 -0.02396 0.00000 0.00000 0.00115 24 7D+1 0.00000 0.00000 0.00737 0.00000 0.00000 25 7D-1 -0.02743 0.00000 0.00000 0.00737 0.00000 26 7D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 O 1S 0.00000 -0.03094 0.00000 0.00000 0.02714 29 2S 0.00000 -0.05051 0.00000 0.00000 0.04409 30 2PX 0.00000 0.00000 -0.25321 0.00000 0.00000 31 2PY 0.21984 0.00000 0.00000 -0.25321 0.00000 32 2PZ 0.00000 -0.21746 0.00000 0.00000 0.04919 33 3S 0.00000 0.15220 0.00000 0.00000 -0.12760 34 3PX 0.00000 0.00000 -0.36858 0.00000 0.00000 35 3PY 0.32481 0.00000 0.00000 -0.36858 0.00000 36 3PZ 0.00000 -0.31891 0.00000 0.00000 0.04546 37 4S 0.00000 0.20621 0.00000 0.00000 -0.62565 38 4PX 0.00000 0.00000 -0.34213 0.00000 0.00000 39 4PY 0.22473 0.00000 0.00000 -0.34213 0.00000 40 4PZ 0.00000 -0.19952 0.00000 0.00000 0.16634 41 5S 0.00000 0.03745 0.00000 0.00000 0.93233 42 5PX 0.00000 0.00000 -0.06958 0.00000 0.00000 43 5PY 0.01104 0.00000 0.00000 -0.06958 0.00000 44 5PZ 0.00000 -0.00053 0.00000 0.00000 -0.29744 45 6D 0 0.00000 -0.01063 0.00000 0.00000 -0.00234 46 6D+1 0.00000 0.00000 0.00202 0.00000 0.00000 47 6D-1 0.00831 0.00000 0.00000 0.00202 0.00000 48 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 -0.02396 0.00000 0.00000 0.00115 51 7D+1 0.00000 0.00000 0.00737 0.00000 0.00000 52 7D-1 0.02743 0.00000 0.00000 0.00737 0.00000 53 7D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (SGU)--V (PIU)--V 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0.00000 0.00000 50 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3PZ 0.24645 37 4S 0.00000 0.57863 38 4PX 0.00000 0.00000 0.22775 39 4PY 0.00000 0.00000 0.00000 0.22775 40 4PZ 0.08790 0.00000 0.00000 0.00000 0.08442 41 5S 0.00000 -0.08470 0.00000 0.00000 0.00000 42 5PX 0.00000 0.00000 0.02239 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.02239 0.00000 44 5PZ 0.00205 0.00000 0.00000 0.00000 0.00212 45 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00000 0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 5S 0.04073 42 5PX 0.00000 0.00555 43 5PY 0.00000 0.00000 0.00555 44 5PZ 0.00000 0.00000 0.00000 0.00586 45 6D 0 0.00000 0.00000 0.00000 0.00000 0.00044 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 0.00000 0.00000 0.00000 -0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 0.00000 0.00000 0.00000 0.00041 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 0.00000 0.00000 0.00000 -0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 6D+1 0.00014 47 6D-1 0.00000 0.00014 48 6D+2 0.00000 0.00000 -0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 0.00000 0.00000 0.00000 0.00190 51 7D+1 0.00025 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00025 0.00000 0.00000 0.00000 53 7D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 51 7D+1 0.00213 52 7D-1 0.00000 0.00213 53 7D+2 0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 O 1S 1.08422 0.54181 0.54241 -0.00060 2 2S 0.90904 0.45468 0.45436 0.00032 3 2PX 0.33350 0.23886 0.09464 0.14422 4 2PY 0.33350 0.23886 0.09464 0.14422 5 2PZ 0.26269 0.13170 0.13100 0.00070 6 3S 1.07914 0.55631 0.52283 0.03348 7 3PX 0.66642 0.45855 0.20787 0.25068 8 3PY 0.66642 0.45855 0.20787 0.25068 9 3PZ 0.57887 0.28946 0.28942 0.00004 10 4S 0.84660 0.41271 0.43389 -0.02118 11 4PX 0.45784 0.28118 0.17666 0.10452 12 4PY 0.45784 0.28118 0.17666 0.10452 13 4PZ 0.20804 0.10093 0.10711 -0.00617 14 5S -0.02671 -0.01417 -0.01254 -0.00162 15 5PX 0.02441 0.01283 0.01158 0.00125 16 5PY 0.02441 0.01283 0.01158 0.00125 17 5PZ 0.04042 0.01741 0.02301 -0.00560 18 6D 0 0.00265 0.00132 0.00133 -0.00001 19 6D+1 0.00095 0.00049 0.00046 0.00003 20 6D-1 0.00095 0.00049 0.00046 0.00003 21 6D+2 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 -0.00000 23 7D 0 0.01505 0.00785 0.00720 0.00065 24 7D+1 0.01688 0.00809 0.00879 -0.00071 25 7D-1 0.01688 0.00809 0.00879 -0.00071 26 7D+2 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 -0.00000 28 2 O 1S 1.08422 0.54181 0.54241 -0.00060 29 2S 0.90904 0.45468 0.45436 0.00032 30 2PX 0.33350 0.23886 0.09464 0.14422 31 2PY 0.33350 0.23886 0.09464 0.14422 32 2PZ 0.26269 0.13170 0.13100 0.00070 33 3S 1.07914 0.55631 0.52283 0.03348 34 3PX 0.66642 0.45855 0.20787 0.25068 35 3PY 0.66642 0.45855 0.20787 0.25068 36 3PZ 0.57887 0.28946 0.28942 0.00004 37 4S 0.84660 0.41271 0.43389 -0.02118 38 4PX 0.45784 0.28118 0.17666 0.10452 39 4PY 0.45784 0.28118 0.17666 0.10452 40 4PZ 0.20804 0.10093 0.10711 -0.00617 41 5S -0.02671 -0.01417 -0.01254 -0.00162 42 5PX 0.02441 0.01283 0.01158 0.00125 43 5PY 0.02441 0.01283 0.01158 0.00125 44 5PZ 0.04042 0.01741 0.02301 -0.00560 45 6D 0 0.00265 0.00132 0.00133 -0.00001 46 6D+1 0.00095 0.00049 0.00046 0.00003 47 6D-1 0.00095 0.00049 0.00046 0.00003 48 6D+2 0.00000 0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 -0.00000 50 7D 0 0.01505 0.00785 0.00720 0.00065 51 7D+1 0.01688 0.00809 0.00879 -0.00071 52 7D-1 0.01688 0.00809 0.00879 -0.00071 53 7D+2 0.00000 0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 -0.00000 Condensed to atoms (all electrons): 1 2 1 O 7.727601 0.272399 2 O 0.272399 7.727601 Atomic-Atomic Spin Densities. 1 2 1 O 1.395701 -0.395701 2 O -0.395701 1.395701 Mulliken charges and spin densities: 1 2 1 O -0.000000 1.000000 2 O -0.000000 1.000000 Sum of Mulliken charges = -0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 O -0.000000 1.000000 2 O -0.000000 1.000000 Electronic spatial extent (au): = 43.7894 Charge= -0.0000 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= -10.1376 YY= -10.1376 ZZ= -10.5721 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1448 YY= 0.1448 ZZ= -0.2896 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -0.0000 XYY= -0.0000 XXY= -0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= -0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.5109 YYYY= -7.5109 ZZZZ= -29.2631 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.5036 XXZZ= -6.4322 YYZZ= -6.4322 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 2.802877871903D+01 E-N=-4.117626751057D+02 KE= 1.499912781818D+02 Symmetry AG KE= 6.960504538790D+01 Symmetry B1G KE= 2.912989709404D-34 Symmetry B2G KE= 3.078859106624D+00 Symmetry B3G KE= 3.078859106624D+00 Symmetry AU KE= 6.695537626581D-34 Symmetry B1U KE= 6.507075639189D+01 Symmetry B2U KE= 4.578879094366D+00 Symmetry B3U KE= 4.578879094366D+00 Symmetry AG SP= 4.476150267033D-16 Symmetry B1G SP= 5.320529665483D-35 Symmetry B2G SP= 1.000000000000D+00 Symmetry B3G SP= 1.000000000000D+00 Symmetry AU SP= 6.659456438919D-35 Symmetry B1U SP= 3.480057783878D-15 Symmetry B2U SP=-1.332698754461D-15 Symmetry B3U SP= 4.451750228711D-15 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -19.294622 29.111058 2 (SGU)--O -19.294440 29.109590 3 (SGG)--O -1.319247 3.002219 4 (SGU)--O -0.850562 3.478326 5 (PIU)--O -0.575796 2.403779 6 (PIU)--O -0.575796 2.403779 7 (SGG)--O -0.564768 2.749952 8 (PIG)--O -0.321690 3.078859 9 (PIG)--O -0.321690 3.078859 10 (SGG)--V 0.079126 0.585656 11 (SGU)--V 0.080508 0.955421 12 (PIU)--V 0.126720 0.476069 13 (PIU)--V 0.126720 0.476069 14 (SGG)--V 0.191043 0.397784 15 (PIG)--V 0.202312 0.511367 16 (PIG)--V 0.202312 0.511367 17 (SGU)--V 0.239610 3.717810 18 (SGU)--V 0.334039 0.605382 19 (SGU)--V 0.893661 2.491377 20 (PIU)--V 0.917746 2.604304 21 (PIU)--V 0.917746 2.604304 22 (SGG)--V 0.932104 2.073571 23 (PIG)--V 0.994668 2.495890 24 (PIG)--V 0.994668 2.495890 25 (SGG)--V 1.139041 3.895137 26 (DLTG)--V 1.199426 2.103950 27 (DLTG)--V 1.199426 2.103950 28 (PIU)--V 1.278391 2.440823 29 (PIU)--V 1.278391 2.440823 30 (SGU)--V 1.468291 4.315326 31 (DLTU)--V 1.593461 2.533675 32 (DLTU)--V 1.593461 2.533675 33 (SGG)--V 2.189086 4.173763 34 (PIG)--V 2.211247 3.186315 35 (PIG)--V 2.211247 3.186315 36 (SGU)--V 2.474452 4.147581 37 (PIU)--V 4.682871 11.588684 38 (PIU)--V 4.682871 11.588684 39 (SGG)--V 4.711166 11.924241 40 (PIG)--V 4.930730 11.804629 41 (PIG)--V 4.930730 11.804629 42 (SGU)--V 6.168507 12.775027 43 (DLTG)--V 6.479122 10.076935 44 (DLTG)--V 6.479122 10.076935 45 (DLTU)--V 6.605162 10.176785 46 (DLTU)--V 6.605162 10.176785 47 (PIU)--V 6.705740 10.265688 48 (PIU)--V 6.705740 10.265688 49 (PIG)--V 6.748546 10.318647 50 (PIG)--V 6.748546 10.318647 51 (SGG)--V 6.906289 10.466018 52 (SGU)--V 7.059055 10.861122 53 (SGG)--V 49.659856 123.817471 54 (SGU)--V 49.709159 123.670330 Orbital energies and kinetic energies (beta): 1 2 1 (SGG)--O -19.263974 29.158397 2 (SGU)--O -19.263652 29.158442 3 (SGG)--O -1.262025 2.903381 4 (SGU)--O -0.761484 3.324398 5 (SGG)--O -0.524592 2.680038 6 (PIU)--O -0.473440 2.175101 7 (PIU)--O -0.473440 2.175101 8 (PIG)--V -0.128795 2.748889 9 (PIG)--V -0.128795 2.748889 10 (SGG)--V 0.085451 0.604749 11 (SGU)--V 0.091012 0.737623 12 (PIU)--V 0.135449 0.509539 13 (PIU)--V 0.135449 0.509539 14 (SGG)--V 0.190568 0.398236 15 (PIG)--V 0.214697 0.637217 16 (PIG)--V 0.214697 0.637217 17 (SGU)--V 0.277634 3.874214 18 (SGU)--V 0.340818 0.661466 19 (SGU)--V 0.904962 2.545429 20 (SGG)--V 0.941987 2.071857 21 (PIU)--V 0.959435 2.697295 22 (PIU)--V 0.959435 2.697295 23 (PIG)--V 1.040784 2.638870 24 (PIG)--V 1.040784 2.638870 25 (SGG)--V 1.166411 3.964533 26 (DLTG)--V 1.242316 2.094817 27 (DLTG)--V 1.242316 2.094817 28 (PIU)--V 1.308829 2.466536 29 (PIU)--V 1.308829 2.466536 30 (SGU)--V 1.505225 4.383076 31 (DLTU)--V 1.654103 2.523199 32 (DLTU)--V 1.654103 2.523199 33 (SGG)--V 2.223070 4.208450 34 (PIG)--V 2.246205 3.182688 35 (PIG)--V 2.246205 3.182688 36 (SGU)--V 2.494095 4.162362 37 (SGG)--V 4.731195 11.946974 38 (PIU)--V 4.757716 11.658850 39 (PIU)--V 4.757716 11.658850 40 (PIG)--V 5.008283 11.862513 41 (PIG)--V 5.008283 11.862513 42 (SGU)--V 6.199769 12.780030 43 (DLTG)--V 6.594797 10.086068 44 (DLTG)--V 6.594797 10.086068 45 (DLTU)--V 6.720622 10.187261 46 (DLTU)--V 6.720622 10.187261 47 (PIU)--V 6.768206 10.272025 48 (PIU)--V 6.768206 10.272025 49 (PIG)--V 6.813144 10.325531 50 (PIG)--V 6.813144 10.325531 51 (SGG)--V 6.947473 10.467233 52 (SGU)--V 7.104670 10.854514 53 (SGG)--V 49.690177 123.793023 54 (SGU)--V 49.739527 123.645738 Total kinetic energy from orbitals= 1.499912781818D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 O(17) 0.09366 -28.38879 -10.12982 -9.46948 2 O(17) 0.09366 -28.38879 -10.12982 -9.46948 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 1.262316 1.262316 -2.524631 2 Atom 1.262316 1.262316 -2.524631 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 -0.000000 0.000000 2 Atom 0.000000 -0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -2.5246 182.681 65.185 60.936 0.0000 0.0000 1.0000 1 O(17) Bbb 1.2623 -91.340 -32.592 -30.468 0.0000 1.0000 0.0000 Bcc 1.2623 -91.340 -32.592 -30.468 1.0000 0.0000 0.0000 Baa -2.5246 182.681 65.185 60.936 0.0000 0.0000 1.0000 2 O(17) Bbb 1.2623 -91.340 -32.592 -30.468 -0.0108 0.9999 -0.0000 Bcc 1.2623 -91.340 -32.592 -30.468 0.9999 0.0108 0.0000 --------------------------------------------------------------------------------- ******************************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: O2 triplet Storage needed: 9084 in NPA, 11857 in NBO (********** available) GSVD: LWork= 36 too small for GESVD, short by 5400 words or 5400 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 O 1 S Cor( 1S) 1.99990 2 O 1 S Val( 2S) 1.79977 3 O 1 S Ryd( 3S) 0.01600 4 O 1 S Ryd( 4S) 0.00037 5 O 1 S Ryd( 5S) 0.00000 6 O 1 px Val( 2p) 1.49384 7 O 1 px Ryd( 3p) 0.00271 8 O 1 px Ryd( 4p) 0.00002 9 O 1 px Ryd( 5p) 0.00000 10 O 1 py Val( 2p) 1.49384 11 O 1 py Ryd( 3p) 0.00271 12 O 1 py Ryd( 4p) 0.00002 13 O 1 py Ryd( 5p) 0.00000 14 O 1 pz Val( 2p) 1.17601 15 O 1 pz Ryd( 3p) 0.00542 16 O 1 pz Ryd( 4p) 0.00004 17 O 1 pz Ryd( 5p) 0.00003 18 O 1 dxy Ryd( 3d) 0.00000 19 O 1 dxy Ryd( 4d) 0.00000 20 O 1 dxz Ryd( 3d) 0.00340 21 O 1 dxz Ryd( 4d) 0.00003 22 O 1 dyz Ryd( 3d) 0.00340 23 O 1 dyz Ryd( 4d) 0.00003 24 O 1 dx2y2 Ryd( 3d) 0.00000 25 O 1 dx2y2 Ryd( 4d) 0.00000 26 O 1 dz2 Ryd( 3d) 0.00232 27 O 1 dz2 Ryd( 4d) 0.00015 28 O 2 S Cor( 1S) 1.99990 29 O 2 S Val( 2S) 1.79977 30 O 2 S Ryd( 3S) 0.01600 31 O 2 S Ryd( 4S) 0.00037 32 O 2 S Ryd( 5S) 0.00000 33 O 2 px Val( 2p) 1.49384 34 O 2 px Ryd( 3p) 0.00271 35 O 2 px Ryd( 4p) 0.00002 36 O 2 px Ryd( 5p) 0.00000 37 O 2 py Val( 2p) 1.49384 38 O 2 py Ryd( 3p) 0.00271 39 O 2 py Ryd( 4p) 0.00002 40 O 2 py Ryd( 5p) 0.00000 41 O 2 pz Val( 2p) 1.17601 42 O 2 pz Ryd( 3p) 0.00542 43 O 2 pz Ryd( 4p) 0.00004 44 O 2 pz Ryd( 5p) 0.00003 45 O 2 dxy Ryd( 4d) 0.00000 46 O 2 dxy Ryd( 3d) 0.00000 47 O 2 dxz Ryd( 3d) 0.00340 48 O 2 dxz Ryd( 4d) 0.00003 49 O 2 dyz Ryd( 3d) 0.00340 50 O 2 dyz Ryd( 4d) 0.00003 51 O 2 dx2y2 Ryd( 3d) 0.00000 52 O 2 dx2y2 Ryd( 4d) 0.00000 53 O 2 dz2 Ryd( 3d) 0.00232 54 O 2 dz2 Ryd( 4d) 0.00015 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -0.00000 1.99990 5.96347 0.03662 8.00000 O 2 -0.00000 1.99990 5.96347 0.03662 8.00000 ======================================================================= * Total * -0.00000 3.99981 11.92695 0.07324 16.00000 Natural Population -------------------------------------------------------- Core 3.99981 ( 99.9952% of 4) Valence 11.92695 ( 99.3912% of 12) Natural Minimal Basis 15.92676 ( 99.5422% of 16) Natural Rydberg Basis 0.07324 ( 0.4578% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.80)2p( 4.16)3S( 0.02)3p( 0.01)3d( 0.01) O 2 [core]2S( 1.80)2p( 4.16)3S( 0.02)3p( 0.01)3d( 0.01) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 0.99995 -19.14952 2 O 1 S Val( 2S) 0.90652 -1.03025 3 O 1 S Ryd( 3S) 0.00756 0.62348 4 O 1 S Ryd( 4S) 0.00020 1.13752 5 O 1 S Ryd( 5S) 0.00000 49.40615 6 O 1 px Val( 2p) 0.99638 -0.44398 7 O 1 px Ryd( 3p) 0.00229 0.55244 8 O 1 px Ryd( 5p) 0.00000 3.74176 9 O 1 px Ryd( 4p) 0.00000 1.63185 10 O 1 py Val( 2p) 0.99638 -0.44398 11 O 1 py Ryd( 3p) 0.00229 0.55244 12 O 1 py Ryd( 5p) 0.00000 3.74176 13 O 1 py Ryd( 4p) 0.00000 1.63185 14 O 1 pz Val( 2p) 0.58168 -0.33833 15 O 1 pz Ryd( 3p) 0.00287 0.68058 16 O 1 pz Ryd( 5p) 0.00003 3.89269 17 O 1 pz Ryd( 4p) 0.00001 1.88705 18 O 1 dxy Ryd( 3d) 0.00000 1.67753 19 O 1 dxy Ryd( 4d) 0.00000 6.26105 20 O 1 dxz Ryd( 3d) 0.00132 1.91003 21 O 1 dxz Ryd( 4d) 0.00001 6.55863 22 O 1 dyz Ryd( 3d) 0.00132 1.91003 23 O 1 dyz Ryd( 4d) 0.00001 6.55863 24 O 1 dx2y2 Ryd( 3d) 0.00000 1.67753 25 O 1 dx2y2 Ryd( 4d) 0.00000 6.26105 26 O 1 dz2 Ryd( 3d) 0.00111 2.42984 27 O 1 dz2 Ryd( 4d) 0.00008 6.91646 28 O 2 S Cor( 1S) 0.99995 -19.14952 29 O 2 S Val( 2S) 0.90652 -1.03025 30 O 2 S Ryd( 3S) 0.00756 0.62348 31 O 2 S Ryd( 4S) 0.00020 1.13752 32 O 2 S Ryd( 5S) 0.00000 49.40615 33 O 2 px Val( 2p) 0.99638 -0.44398 34 O 2 px Ryd( 3p) 0.00229 0.55244 35 O 2 px Ryd( 5p) 0.00000 3.74176 36 O 2 px Ryd( 4p) 0.00000 1.63185 37 O 2 py Val( 2p) 0.99638 -0.44398 38 O 2 py Ryd( 3p) 0.00229 0.55244 39 O 2 py Ryd( 5p) 0.00000 3.74176 40 O 2 py Ryd( 4p) 0.00000 1.63185 41 O 2 pz Val( 2p) 0.58168 -0.33833 42 O 2 pz Ryd( 3p) 0.00287 0.68058 43 O 2 pz Ryd( 5p) 0.00003 3.89269 44 O 2 pz Ryd( 4p) 0.00001 1.88705 45 O 2 dxy Ryd( 3d) 0.00000 1.67753 46 O 2 dxy Ryd( 4d) 0.00000 6.26105 47 O 2 dxz Ryd( 3d) 0.00132 1.91003 48 O 2 dxz Ryd( 4d) 0.00001 6.55863 49 O 2 dyz Ryd( 3d) 0.00132 1.91003 50 O 2 dyz Ryd( 4d) 0.00001 6.55863 51 O 2 dx2y2 Ryd( 3d) 0.00000 1.67753 52 O 2 dx2y2 Ryd( 4d) 0.00000 6.26105 53 O 2 dz2 Ryd( 3d) 0.00111 2.42984 54 O 2 dz2 Ryd( 4d) 0.00008 6.91646 WARNING: Population inversion found on atom O 1 Population inversion found on atom O 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -0.50000 0.99995 3.48096 0.01909 4.50000 O 2 -0.50000 0.99995 3.48096 0.01909 4.50000 ======================================================================= * Total * -1.00000 1.99990 6.96192 0.03818 9.00000 Natural Population -------------------------------------------------------- Core 1.99990 ( 99.9951% of 2) Valence 6.96192 ( 99.4560% of 7) Natural Minimal Basis 8.96182 ( 99.5758% of 9) Natural Rydberg Basis 0.03818 ( 0.4242% of 9) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 0.91)2p( 2.57)3S( 0.01)3p( 0.01) O 2 [core]2S( 0.91)2p( 2.57)3S( 0.01)3p( 0.01) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 8.98761 0.01239 2 1 0 6 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99990 ( 99.995% of 2) Valence Lewis 6.98771 ( 99.824% of 7) ================== ============================ Total Lewis 8.98761 ( 99.862% of 9) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 9) Rydberg non-Lewis 0.01239 ( 0.138% of 9) ================== ============================ Total non-Lewis 0.01239 ( 0.138% of 9) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) BD ( 1) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 19.62%)p 4.09( 80.17%)d 0.01( 0.20%) 0.0000 -0.4272 0.1170 0.0064 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8923 -0.0739 -0.0006 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0437 -0.0101 ( 50.00%) 0.7071* O 2 s( 19.62%)p 4.09( 80.17%)d 0.01( 0.20%) 0.0000 -0.4272 0.1170 0.0064 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8923 0.0739 0.0006 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0437 -0.0101 2. (0.99995) 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 0.0000 -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 3. (0.99995) CR ( 1) O 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 4. (0.99945) LP ( 1) O 1 s( 81.61%)p 0.23( 18.37%)d 0.00( 0.02%) -0.0000 0.9032 0.0205 0.0017 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4285 -0.0065 0.0046 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0121 -0.0046 5. (0.99720) LP ( 2) O 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0171 0.0017 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0228 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.99720) LP ( 3) O 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0171 0.0017 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0228 0.0029 0.0000 0.0000 0.0000 0.0000 7. (0.99945) LP ( 1) O 2 s( 81.61%)p 0.23( 18.37%)d 0.00( 0.02%) -0.0000 0.9032 0.0205 0.0017 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4285 0.0065 -0.0046 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0121 -0.0046 8. (0.99720) LP ( 2) 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 0.9996 0.0171 0.0017 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0228 -0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (0.99720) LP ( 3) 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 0.0000 0.0000 0.0000 0.0000 0.9996 0.0171 0.0017 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0228 -0.0029 0.0000 0.0000 0.0000 0.0000 10. (0.00280) RY*( 1) O 1 s( 0.00%)p 1.00( 71.31%)d 0.40( 28.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0022 0.8444 -0.0003 -0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5356 -0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (0.00280) RY*( 2) O 1 s( 0.00%)p 1.00( 71.31%)d 0.40( 28.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0022 0.8444 -0.0003 -0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5356 -0.0050 0.0000 0.0000 0.0000 0.0000 12. (0.00056) RY*( 3) O 1 s( 81.22%)p 0.22( 18.17%)d 0.01( 0.60%) -0.0000 0.0335 0.7277 -0.5306 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1086 -0.3951 -0.0784 0.0878 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0239 0.0740 13. (0.00004) RY*( 4) O 1 s( 37.65%)p 1.31( 49.37%)d 0.34( 12.98%) 14. (0.00000) RY*( 5) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 15. (0.00000) RY*( 6) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 16. (0.00000) RY*( 7) O 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 17. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 18. (0.00000) RY*( 9) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 19. (0.00000) RY*(10) O 1 s( 75.44%)p 0.26( 19.46%)d 0.07( 5.10%) 20. (0.00000) RY*(11) O 1 s( 0.37%)p99.99( 99.59%)d 0.10( 0.04%) 21. (0.00000) RY*(12) O 1 s( 0.79%)p99.99( 98.84%)d 0.47( 0.37%) 22. (0.00000) RY*(13) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*(14) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*(15) O 1 s( 0.00%)p 1.00( 28.74%)d 2.48( 71.26%) 25. (0.00000) RY*(16) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*(17) O 1 s( 0.00%)p 1.00( 28.74%)d 2.48( 71.26%) 27. (0.00000) RY*(18) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*(19) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 29. (0.00000) RY*(20) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY*(21) O 1 s( 2.17%)p 7.33( 15.89%)d37.80( 81.94%) 31. (0.00000) RY*(22) O 1 s( 1.13%)p 0.11( 0.13%)d87.43( 98.74%) 32. (0.00280) RY*( 1) O 2 s( 0.00%)p 1.00( 71.31%)d 0.40( 28.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0022 0.8444 -0.0003 -0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5356 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (0.00280) RY*( 2) O 2 s( 0.00%)p 1.00( 71.31%)d 0.40( 28.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0022 0.8444 -0.0003 -0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5356 0.0050 0.0000 0.0000 0.0000 0.0000 34. (0.00056) RY*( 3) O 2 s( 81.22%)p 0.22( 18.17%)d 0.01( 0.60%) 0.0000 0.0335 0.7277 -0.5306 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1086 0.3951 0.0784 -0.0878 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0239 0.0740 35. (0.00004) RY*( 4) O 2 s( 37.65%)p 1.31( 49.37%)d 0.34( 12.98%) 36. (0.00000) RY*( 5) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 37. (0.00000) RY*( 6) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 38. (0.00000) RY*( 7) O 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 39. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 40. (0.00000) RY*( 9) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 41. (0.00000) RY*(10) O 2 s( 75.44%)p 0.26( 19.46%)d 0.07( 5.10%) 42. (0.00000) RY*(11) O 2 s( 0.37%)p99.99( 99.59%)d 0.10( 0.04%) 43. (0.00000) RY*(12) O 2 s( 0.79%)p99.99( 98.84%)d 0.47( 0.37%) 44. (0.00000) RY*(13) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00000) RY*(14) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00000) RY*(15) O 2 s( 0.00%)p 1.00( 28.74%)d 2.48( 71.26%) 47. (0.00000) RY*(16) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY*(17) O 2 s( 0.00%)p 1.00( 28.74%)d 2.48( 71.26%) 49. (0.00000) RY*(18) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 50. (0.00000) RY*(19) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00000) RY*(20) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 52. (0.00000) RY*(21) O 2 s( 2.17%)p 7.33( 15.89%)d37.80( 81.94%) 53. (0.00000) RY*(22) O 2 s( 1.13%)p 0.11( 0.13%)d87.43( 98.74%) 54. (0.00000) BD*( 1) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 19.62%)p 4.09( 80.17%)d 0.01( 0.20%) ( 50.00%) -0.7071* O 2 s( 19.62%)p 4.09( 80.17%)d 0.01( 0.20%) 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 ======================================================================================== 5. LP ( 2) O 1 -- -- 90.0 0.0 -- -- -- -- 6. LP ( 3) O 1 -- -- 90.0 90.0 -- -- -- -- 8. LP ( 2) O 2 -- -- 90.0 0.0 -- -- -- -- 9. LP ( 3) O 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 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 2. CR ( 1) O 1 / 34. RY*( 3) O 2 0.31 19.67 0.099 2. CR ( 1) O 1 / 35. RY*( 4) O 2 0.42 20.19 0.116 3. CR ( 1) O 2 / 12. RY*( 3) O 1 0.31 19.67 0.099 3. CR ( 1) O 2 / 13. RY*( 4) O 1 0.42 20.19 0.116 4. LP ( 1) O 1 / 34. RY*( 3) O 2 0.65 1.48 0.039 5. LP ( 2) O 1 / 32. RY*( 1) O 2 2.40 1.36 0.072 5. LP ( 2) O 1 / 46. RY*( 15) O 2 0.31 1.99 0.032 6. LP ( 3) O 1 / 33. RY*( 2) O 2 2.40 1.36 0.072 6. LP ( 3) O 1 / 48. RY*( 17) O 2 0.31 1.99 0.032 7. LP ( 1) O 2 / 12. RY*( 3) O 1 0.65 1.48 0.039 8. LP ( 2) O 2 / 10. RY*( 1) O 1 2.40 1.36 0.072 8. LP ( 2) O 2 / 24. RY*( 15) O 1 0.31 1.99 0.032 9. LP ( 3) O 2 / 11. RY*( 2) O 1 2.40 1.36 0.072 9. LP ( 3) O 2 / 26. RY*( 17) O 1 0.31 1.99 0.032 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (O2) 1. BD ( 1) O 1 - O 2 1.00000 -1.11297 2. CR ( 1) O 1 0.99995 -19.14962 35(v),34(v) 3. CR ( 1) O 2 0.99995 -19.14962 13(v),12(v) 4. LP ( 1) O 1 0.99945 -0.95371 34(v) 5. LP ( 2) O 1 0.99720 -0.44492 32(v),46(v) 6. LP ( 3) O 1 0.99720 -0.44492 33(v),48(v) 7. LP ( 1) O 2 0.99945 -0.95371 12(v) 8. LP ( 2) O 2 0.99720 -0.44492 10(v),24(v) 9. LP ( 3) O 2 0.99720 -0.44492 11(v),26(v) 10. RY*( 1) O 1 0.00280 0.91231 11. RY*( 2) O 1 0.00280 0.91231 12. RY*( 3) O 1 0.00056 0.52297 13. RY*( 4) O 1 0.00004 1.03939 14. RY*( 5) O 1 0.00000 3.74190 15. RY*( 6) O 1 0.00000 1.63039 16. RY*( 7) O 1 0.00000 49.42369 17. RY*( 8) O 1 0.00000 3.74190 18. RY*( 9) O 1 0.00000 1.63038 19. RY*( 10) O 1 0.00000 1.37395 20. RY*( 11) O 1 0.00000 3.83110 21. RY*( 12) O 1 0.00000 1.87866 22. RY*( 13) O 1 0.00000 1.67753 23. RY*( 14) O 1 0.00000 6.26105 24. RY*( 15) O 1 0.00000 1.54861 25. RY*( 16) O 1 0.00000 6.56246 26. RY*( 17) O 1 0.00000 1.54861 27. RY*( 18) O 1 0.00000 6.56246 28. RY*( 19) O 1 0.00000 1.67753 29. RY*( 20) O 1 0.00000 6.26105 30. RY*( 21) O 1 0.00000 2.10845 31. RY*( 22) O 1 0.00000 6.76896 32. RY*( 1) O 2 0.00280 0.91231 33. RY*( 2) O 2 0.00280 0.91231 34. RY*( 3) O 2 0.00056 0.52297 35. RY*( 4) O 2 0.00004 1.03939 36. RY*( 5) O 2 0.00000 3.74190 37. RY*( 6) O 2 0.00000 1.63039 38. RY*( 7) O 2 0.00000 49.42369 39. RY*( 8) O 2 0.00000 3.74190 40. RY*( 9) O 2 0.00000 1.63038 41. RY*( 10) O 2 0.00000 1.37395 42. RY*( 11) O 2 0.00000 3.83110 43. RY*( 12) O 2 0.00000 1.87866 44. RY*( 13) O 2 0.00000 1.67753 45. RY*( 14) O 2 0.00000 6.26105 46. RY*( 15) O 2 0.00000 1.54861 47. RY*( 16) O 2 0.00000 6.56246 48. RY*( 17) O 2 0.00000 1.54861 49. RY*( 18) O 2 0.00000 6.56246 50. RY*( 19) O 2 0.00000 1.67753 51. RY*( 20) O 2 0.00000 6.26105 52. RY*( 21) O 2 0.00000 2.10845 53. RY*( 22) O 2 0.00000 6.76896 54. BD*( 1) O 1 - O 2 0.00000 0.33667 ------------------------------- Total Lewis 8.98761 ( 99.8623%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01239 ( 0.1377%) ------------------------------- Total unit 1 9.00000 (100.0000%) Charge unit 1 -1.00000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 0.99995 -19.12141 2 O 1 S Val( 2S) 0.89325 -0.93748 3 O 1 S Ryd( 3S) 0.00843 0.64962 4 O 1 S Ryd( 4S) 0.00017 1.14955 5 O 1 S Ryd( 5S) 0.00000 49.43627 6 O 1 px Val( 2p) 0.49746 -0.28922 7 O 1 px Ryd( 3p) 0.00042 0.59247 8 O 1 px Ryd( 5p) 0.00002 3.78808 9 O 1 px Ryd( 4p) 0.00000 1.67134 10 O 1 py Val( 2p) 0.49746 -0.28922 11 O 1 py Ryd( 3p) 0.00042 0.59247 12 O 1 py Ryd( 5p) 0.00002 3.78808 13 O 1 py Ryd( 4p) 0.00000 1.67134 14 O 1 pz Val( 2p) 0.59433 -0.30991 15 O 1 pz Ryd( 3p) 0.00254 0.68905 16 O 1 pz Ryd( 5p) 0.00002 3.90724 17 O 1 pz Ryd( 4p) 0.00002 1.89917 18 O 1 dxy Ryd( 3d) 0.00000 1.74802 19 O 1 dxy Ryd( 4d) 0.00000 6.35790 20 O 1 dxz Ryd( 3d) 0.00208 1.94796 21 O 1 dxz Ryd( 4d) 0.00002 6.61462 22 O 1 dyz Ryd( 3d) 0.00208 1.94796 23 O 1 dyz Ryd( 4d) 0.00002 6.61462 24 O 1 dx2y2 Ryd( 3d) 0.00000 1.74802 25 O 1 dx2y2 Ryd( 4d) 0.00000 6.35790 26 O 1 dz2 Ryd( 3d) 0.00121 2.45823 27 O 1 dz2 Ryd( 4d) 0.00007 6.95883 28 O 2 S Cor( 1S) 0.99995 -19.12141 29 O 2 S Val( 2S) 0.89325 -0.93748 30 O 2 S Ryd( 3S) 0.00843 0.64962 31 O 2 S Ryd( 4S) 0.00017 1.14955 32 O 2 S Ryd( 5S) 0.00000 49.43627 33 O 2 px Val( 2p) 0.49746 -0.28922 34 O 2 px Ryd( 3p) 0.00042 0.59247 35 O 2 px Ryd( 5p) 0.00002 3.78808 36 O 2 px Ryd( 4p) 0.00000 1.67134 37 O 2 py Val( 2p) 0.49746 -0.28922 38 O 2 py Ryd( 3p) 0.00042 0.59247 39 O 2 py Ryd( 5p) 0.00002 3.78808 40 O 2 py Ryd( 4p) 0.00000 1.67134 41 O 2 pz Val( 2p) 0.59433 -0.30991 42 O 2 pz Ryd( 3p) 0.00254 0.68905 43 O 2 pz Ryd( 5p) 0.00002 3.90724 44 O 2 pz Ryd( 4p) 0.00002 1.89917 45 O 2 dxy Ryd( 3d) 0.00000 1.74802 46 O 2 dxy Ryd( 4d) 0.00000 6.35790 47 O 2 dxz Ryd( 3d) 0.00208 1.94796 48 O 2 dxz Ryd( 4d) 0.00002 6.61462 49 O 2 dyz Ryd( 3d) 0.00208 1.94796 50 O 2 dyz Ryd( 4d) 0.00002 6.61462 51 O 2 dx2y2 Ryd( 3d) 0.00000 1.74802 52 O 2 dx2y2 Ryd( 4d) 0.00000 6.35790 53 O 2 dz2 Ryd( 3d) 0.00121 2.45823 54 O 2 dz2 Ryd( 4d) 0.00007 6.95883 WARNING: Population inversion found on atom O 1 Population inversion found on atom O 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 0.50000 0.99995 2.48251 0.01753 3.50000 O 2 0.50000 0.99995 2.48251 0.01753 3.50000 ======================================================================= * Total * 1.00000 1.99991 4.96503 0.03507 7.00000 Natural Population -------------------------------------------------------- Core 1.99991 ( 99.9953% of 2) Valence 4.96503 ( 99.3006% of 5) Natural Minimal Basis 6.96493 ( 99.4991% of 7) Natural Rydberg Basis 0.03507 ( 0.5009% of 7) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 0.89)2p( 1.59)3S( 0.01)3d( 0.01) O 2 [core]2S( 0.89)2p( 1.59)3S( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 6.99795 0.00205 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99991 ( 99.995% of 2) Valence Lewis 4.99805 ( 99.961% of 5) ================== ============================ Total Lewis 6.99795 ( 99.971% of 7) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 7) Rydberg non-Lewis 0.00205 ( 0.029% of 7) ================== ============================ Total non-Lewis 0.00205 ( 0.029% of 7) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) BD ( 1) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 0.0291 -0.0058 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0644 0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* O 2 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 0.0291 -0.0058 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0644 -0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.00000) BD ( 2) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 0.0291 -0.0058 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0644 0.0065 0.0000 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* O 2 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 0.0291 -0.0058 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0644 -0.0065 0.0000 0.0000 0.0000 0.0000 3. (1.00000) BD ( 3) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 22.05%)p 3.52( 77.70%)d 0.01( 0.25%) 0.0000 -0.4556 0.1137 0.0020 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8788 -0.0684 -0.0021 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0490 -0.0117 ( 50.00%) 0.7071* O 2 s( 22.05%)p 3.52( 77.70%)d 0.01( 0.25%) 0.0000 -0.4556 0.1137 0.0020 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8788 0.0684 0.0021 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0490 -0.0117 4. (0.99995) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 5. (0.99995) CR ( 1) O 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 6. (0.99902) LP ( 1) O 1 s( 79.16%)p 0.26( 20.84%)d 0.00( 0.00%) -0.0000 0.8890 0.0364 0.0003 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4565 0.0058 0.0036 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0017 -0.0012 7. (0.99902) LP ( 1) O 2 s( 79.16%)p 0.26( 20.84%)d 0.00( 0.00%) -0.0000 0.8890 0.0364 0.0003 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4565 -0.0058 -0.0036 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0017 -0.0012 8. (0.00099) RY*( 1) O 1 s( 81.36%)p 0.23( 18.59%)d 0.00( 0.05%) -0.0000 0.0301 0.8075 -0.4007 -0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1177 -0.3982 -0.0154 0.1150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0143 0.0177 9. (0.00003) RY*( 2) O 1 s( 27.25%)p 1.89( 51.52%)d 0.78( 21.23%) 10. (0.00000) RY*( 3) O 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 13. (0.00000) RY*( 6) O 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 7) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 15. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 16. (0.00000) RY*( 9) O 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*(10) O 1 s( 80.78%)p 0.24( 19.22%)d 0.00( 0.00%) 18. (0.00000) RY*(11) O 1 s( 0.40%)p99.99( 99.21%)d 0.96( 0.39%) 19. (0.00000) RY*(12) O 1 s( 0.69%)p99.99( 99.30%)d 0.02( 0.01%) 20. (0.00000) RY*(13) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY*(14) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*(15) O 1 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 23. (0.00000) RY*(16) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*(17) O 1 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 25. (0.00000) RY*(18) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*(19) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(20) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*(21) O 1 s( 8.21%)p 1.65( 13.54%)d 9.54( 78.25%) 29. (0.00000) RY*(22) O 1 s( 0.12%)p 0.57( 0.07%)d99.99( 99.81%) 30. (0.00099) RY*( 1) O 2 s( 81.36%)p 0.23( 18.59%)d 0.00( 0.05%) -0.0000 0.0301 0.8075 -0.4007 -0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1177 0.3982 0.0154 -0.1150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0143 0.0177 31. (0.00003) RY*( 2) O 2 s( 27.25%)p 1.89( 51.52%)d 0.78( 21.23%) 32. (0.00000) RY*( 3) O 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 33. (0.00000) RY*( 4) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 34. (0.00000) RY*( 5) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 35. (0.00000) RY*( 6) O 2 s( 0.00%)p 1.00(100.00%) 36. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 37. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 38. (0.00000) RY*( 9) O 2 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*(10) O 2 s( 80.78%)p 0.24( 19.22%)d 0.00( 0.00%) 40. (0.00000) RY*(11) O 2 s( 0.40%)p99.99( 99.21%)d 0.96( 0.39%) 41. (0.00000) RY*(12) O 2 s( 0.69%)p99.99( 99.30%)d 0.02( 0.01%) 42. (0.00000) RY*(13) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 43. (0.00000) RY*(14) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 44. (0.00000) RY*(15) O 2 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 45. (0.00000) RY*(16) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00000) RY*(17) O 2 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 47. (0.00000) RY*(18) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY*(19) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00000) RY*(20) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 50. (0.00000) RY*(21) O 2 s( 8.21%)p 1.65( 13.54%)d 9.54( 78.25%) 51. (0.00000) RY*(22) O 2 s( 0.12%)p 0.57( 0.07%)d99.99( 99.81%) 52. (0.00000) BD*( 1) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) ( 50.00%) -0.7071* O 2 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 53. (0.00000) BD*( 2) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) ( 50.00%) -0.7071* O 2 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 54. (0.00000) BD*( 3) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 22.05%)p 3.52( 77.70%)d 0.01( 0.25%) ( 50.00%) -0.7071* O 2 s( 22.05%)p 3.52( 77.70%)d 0.01( 0.25%) 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 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 2. BD ( 2) O 1 - O 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 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 4. CR ( 1) O 1 / 30. RY*( 1) O 2 0.36 19.56 0.106 4. CR ( 1) O 1 / 31. RY*( 2) O 2 0.35 20.17 0.107 5. CR ( 1) O 2 / 8. RY*( 1) O 1 0.36 19.56 0.106 5. CR ( 1) O 2 / 9. RY*( 2) O 1 0.35 20.17 0.107 6. LP ( 1) O 1 / 30. RY*( 1) O 2 0.97 1.30 0.045 7. LP ( 1) O 2 / 8. RY*( 1) O 1 0.97 1.30 0.045 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (O2) 1. BD ( 1) O 1 - O 2 1.00000 -0.47344 2. BD ( 2) O 1 - O 2 1.00000 -0.47344 3. BD ( 3) O 1 - O 2 1.00000 -1.11101 4. CR ( 1) O 1 0.99995 -19.12154 30(v),31(v) 5. CR ( 1) O 2 0.99995 -19.12154 8(v),9(v) 6. LP ( 1) O 1 0.99902 -0.85835 30(v) 7. LP ( 1) O 2 0.99902 -0.85835 8(v) 8. RY*( 1) O 1 0.00099 0.44243 9. RY*( 2) O 1 0.00003 1.04947 10. RY*( 3) O 1 0.00000 49.45107 11. RY*( 4) O 1 0.00000 0.59566 12. RY*( 5) O 1 0.00000 3.78797 13. RY*( 6) O 1 0.00000 1.67130 14. RY*( 7) O 1 0.00000 0.59566 15. RY*( 8) O 1 0.00000 3.78797 16. RY*( 9) O 1 0.00000 1.67130 17. RY*( 10) O 1 0.00000 1.35394 18. RY*( 11) O 1 0.00000 3.83807 19. RY*( 12) O 1 0.00000 1.82599 20. RY*( 13) O 1 0.00000 1.74802 21. RY*( 14) O 1 0.00000 6.35790 22. RY*( 15) O 1 0.00000 1.94650 23. RY*( 16) O 1 0.00000 6.61417 24. RY*( 17) O 1 0.00000 1.94650 25. RY*( 18) O 1 0.00000 6.61417 26. RY*( 19) O 1 0.00000 1.74802 27. RY*( 20) O 1 0.00000 6.35790 28. RY*( 21) O 1 0.00000 2.24193 29. RY*( 22) O 1 0.00000 6.91787 30. RY*( 1) O 2 0.00099 0.44243 31. RY*( 2) O 2 0.00003 1.04947 32. RY*( 3) O 2 0.00000 49.45107 33. RY*( 4) O 2 0.00000 0.59566 34. RY*( 5) O 2 0.00000 3.78797 35. RY*( 6) O 2 0.00000 1.67130 36. RY*( 7) O 2 0.00000 0.59566 37. RY*( 8) O 2 0.00000 3.78797 38. RY*( 9) O 2 0.00000 1.67130 39. RY*( 10) O 2 0.00000 1.35394 40. RY*( 11) O 2 0.00000 3.83807 41. RY*( 12) O 2 0.00000 1.82599 42. RY*( 13) O 2 0.00000 1.74802 43. RY*( 14) O 2 0.00000 6.35790 44. RY*( 15) O 2 0.00000 1.94650 45. RY*( 16) O 2 0.00000 6.61417 46. RY*( 17) O 2 0.00000 1.94650 47. RY*( 18) O 2 0.00000 6.61417 48. RY*( 19) O 2 0.00000 1.74802 49. RY*( 20) O 2 0.00000 6.35790 50. RY*( 21) O 2 0.00000 2.24193 51. RY*( 22) O 2 0.00000 6.91787 52. BD*( 1) O 1 - O 2 0.00000 -0.10725 53. BD*( 2) O 1 - O 2 0.00000 -0.10725 54. BD*( 3) O 1 - O 2 0.00000 0.38757 ------------------------------- Total Lewis 6.99795 ( 99.9708%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00205 ( 0.0292%) ------------------------------- Total unit 1 7.00000 (100.0000%) Charge unit 1 1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\UB3LYP\6-311+G(2d,p)\O2(3)\ESSELMAN\08-Sep-202 6\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\O2 triplet\ \0,3\O\O,1,1.208306\\Version=ES64L-G16RevC.01\State=3-SGG\HF=-150.3746 569\S2=2.009194\S2-1=0.\S2A=2.000044\RMSD=1.121e-09\Dipole=0.,0.,0.\Qu adrupole=0.1076685,0.1076685,-0.2153369,0.,0.,0.\PG=D*H [C*(O1.O1)]\\@ The archive entry for this job was punched. LORD, MAN... WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 0 days 0 hours 1 minutes 9.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.7 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue Sep 8 08:27:37 2026.