Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324069/Gau-32029.inp" -scrdir="/scratch/webmo-13362/324069/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 32030. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 19-Jan-2019 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y ---------------------------------------------------------------------- 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; -------------------- [O2] 2- Peroxide Ion -------------------- Symbolic Z-matrix: Charge = -2 Multiplicity = 1 O O 1 B1 Variables: B1 1.56624 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 1.566236 --------------------------------------------------------------------- Stoichiometry O2(2-) 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 0.783118 2 8 0 0.000000 0.000000 -0.783118 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 25.7602967 25.7602967 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 9 beta electrons nuclear repulsion energy 21.6233960589 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= 4.49D-03 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGG) (PIU) (PIU) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=2016031. 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) = -150.136601951 A.U. after 15 cycles NFock= 15 Conv=0.39D-08 -V/T= 2.0023 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (PIU) (PIU) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -18.57715 -18.57712 -0.41236 -0.22073 0.16774 Alpha occ. eigenvalues -- 0.20779 0.20779 0.32241 0.32241 Alpha virt. eigenvalues -- 0.45135 0.50540 0.56630 0.56630 0.59675 Alpha virt. eigenvalues -- 0.59675 0.61026 0.63354 0.74040 1.47838 Alpha virt. eigenvalues -- 1.50855 1.50855 1.57625 1.58801 1.58801 Alpha virt. eigenvalues -- 1.81188 1.85106 1.85106 1.96258 1.96268 Alpha virt. eigenvalues -- 2.03722 2.15266 2.15277 2.25936 2.56154 Alpha virt. eigenvalues -- 2.56154 3.19099 5.38983 5.47791 5.47791 Alpha virt. eigenvalues -- 5.53408 5.53408 5.83760 7.23103 7.23109 Alpha virt. eigenvalues -- 7.23858 7.23858 7.33980 7.33986 7.53384 Alpha virt. eigenvalues -- 7.53384 7.72238 7.78507 50.31674 50.40924 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -18.57715 -18.57712 -0.41236 -0.22073 0.16774 1 1 O 1S 0.38990 0.38990 -0.08578 -0.09213 -0.01686 2 2S 0.33230 0.33224 -0.13734 -0.14819 -0.02736 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00049 -0.00056 -0.03589 0.02959 0.19937 6 3S 0.00844 0.00936 0.40020 0.44112 0.08642 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.00012 0.00017 -0.05978 0.04126 0.29623 10 4S -0.00380 -0.00786 0.29851 0.38060 0.08040 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00009 0.00261 -0.02604 0.02415 0.23257 14 5S 0.00124 0.00990 0.01400 0.01783 0.13132 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ -0.00024 -0.00390 0.00684 0.02319 0.10860 18 6D 0 0.00013 0.00018 0.00317 -0.00101 -0.00418 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.00016 -0.00092 0.01494 -0.00102 -0.01671 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 O 1S 0.38990 -0.38990 -0.08578 0.09213 -0.01686 29 2S 0.33230 -0.33224 -0.13734 0.14819 -0.02736 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 2PZ 0.00049 -0.00056 0.03589 0.02959 -0.19937 33 3S 0.00844 -0.00936 0.40020 -0.44112 0.08642 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.00012 0.00017 0.05978 0.04126 -0.29623 37 4S -0.00380 0.00786 0.29851 -0.38060 0.08040 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 4PZ -0.00009 0.00261 0.02604 0.02415 -0.23257 41 5S 0.00124 -0.00990 0.01400 -0.01783 0.13132 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 5PZ 0.00024 -0.00390 -0.00684 0.02319 -0.10860 45 6D 0 0.00013 -0.00018 0.00317 0.00101 -0.00418 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 -0.00016 0.00092 0.01494 0.00102 -0.01671 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 6 7 8 9 10 (PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--V Eigenvalues -- 0.20779 0.20779 0.32241 0.32241 0.45135 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 -0.02714 2 2S 0.00000 0.00000 0.00000 0.00000 -0.04510 3 2PX 0.19390 0.00000 0.21462 0.00000 0.00000 4 2PY 0.00000 0.19390 0.00000 0.21462 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.07593 6 3S 0.00000 0.00000 0.00000 0.00000 0.16499 7 3PX 0.28195 0.00000 0.31158 0.00000 0.00000 8 3PY 0.00000 0.28195 0.00000 0.31158 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.15031 10 4S 0.00000 0.00000 0.00000 0.00000 0.08771 11 4PX 0.22955 0.00000 0.26873 0.00000 0.00000 12 4PY 0.00000 0.22955 0.00000 0.26873 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.15039 14 5S 0.00000 0.00000 0.00000 0.00000 2.82335 15 5PX 0.13302 0.00000 0.34418 0.00000 0.00000 16 5PY 0.00000 0.13302 0.00000 0.34418 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 -2.05053 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00109 19 6D+1 -0.00274 0.00000 0.00047 0.00000 0.00000 20 6D-1 0.00000 -0.00274 0.00000 0.00047 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 0.00000 0.00000 0.00000 -0.03671 24 7D+1 -0.01101 0.00000 0.00691 0.00000 0.00000 25 7D-1 0.00000 -0.01101 0.00000 0.00691 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 0.00000 0.00000 0.00000 0.02714 29 2S 0.00000 0.00000 0.00000 0.00000 0.04510 30 2PX 0.19390 0.00000 -0.21462 0.00000 0.00000 31 2PY 0.00000 0.19390 0.00000 -0.21462 0.00000 32 2PZ 0.00000 0.00000 0.00000 0.00000 -0.07593 33 3S 0.00000 0.00000 0.00000 0.00000 -0.16499 34 3PX 0.28195 0.00000 -0.31158 0.00000 0.00000 35 3PY 0.00000 0.28195 0.00000 -0.31158 0.00000 36 3PZ 0.00000 0.00000 0.00000 0.00000 -0.15031 37 4S 0.00000 0.00000 0.00000 0.00000 -0.08771 38 4PX 0.22955 0.00000 -0.26873 0.00000 0.00000 39 4PY 0.00000 0.22955 0.00000 -0.26873 0.00000 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.15039 41 5S 0.00000 0.00000 0.00000 0.00000 -2.82335 42 5PX 0.13302 0.00000 -0.34418 0.00000 0.00000 43 5PY 0.00000 0.13302 0.00000 -0.34418 0.00000 44 5PZ 0.00000 0.00000 0.00000 0.00000 -2.05053 45 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00109 46 6D+1 0.00274 0.00000 0.00047 0.00000 0.00000 47 6D-1 0.00000 0.00274 0.00000 0.00047 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 0.03671 51 7D+1 0.01101 0.00000 0.00691 0.00000 0.00000 52 7D-1 0.00000 0.01101 0.00000 0.00691 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 (SGG)--V (PIU)--V (PIU)--V (PIG)--V (PIG)--V Eigenvalues -- 0.50540 0.56630 0.56630 0.59675 0.59675 1 1 O 1S 0.02397 0.00000 0.00000 0.00000 0.00000 2 2S 0.03695 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.11223 0.00000 -0.11451 4 2PY 0.00000 -0.11223 0.00000 -0.11451 0.00000 5 2PZ -0.07239 0.00000 0.00000 0.00000 0.00000 6 3S -0.06932 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.09179 0.00000 -0.09361 8 3PY 0.00000 -0.09179 0.00000 -0.09361 0.00000 9 3PZ -0.05426 0.00000 0.00000 0.00000 0.00000 10 4S -0.57968 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.46153 0.00000 -0.49845 12 4PY 0.00000 -0.46153 0.00000 -0.49845 0.00000 13 4PZ -0.27955 0.00000 0.00000 0.00000 0.00000 14 5S 0.90887 0.00000 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.72576 0.00000 1.53086 16 5PY 0.00000 0.72576 0.00000 1.53086 0.00000 17 5PZ 0.65935 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00047 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00178 0.00000 0.00105 20 6D-1 0.00000 0.00178 0.00000 0.00105 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 -0.00069 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00357 0.00000 0.00468 25 7D-1 0.00000 0.00357 0.00000 0.00468 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 0.02397 0.00000 0.00000 0.00000 0.00000 29 2S 0.03695 0.00000 0.00000 0.00000 0.00000 30 2PX 0.00000 0.00000 -0.11223 0.00000 0.11451 31 2PY 0.00000 -0.11223 0.00000 0.11451 0.00000 32 2PZ 0.07239 0.00000 0.00000 0.00000 0.00000 33 3S -0.06932 0.00000 0.00000 0.00000 0.00000 34 3PX 0.00000 0.00000 -0.09179 0.00000 0.09361 35 3PY 0.00000 -0.09179 0.00000 0.09361 0.00000 36 3PZ 0.05426 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 51 7D+1 0.00034 52 7D-1 0.00000 0.00034 53 7D+2 0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 O 1S 1.08425 2 2S 0.90919 3 2PX 0.36445 4 2PY 0.36445 5 2PZ 0.19122 6 3S 1.04134 7 3PX 0.73474 8 3PY 0.73474 9 3PZ 0.43318 10 4S 0.86916 11 4PX 0.58155 12 4PY 0.58155 13 4PZ 0.32553 14 5S 0.07819 15 5PX 0.31502 16 5PY 0.31502 17 5PZ 0.05884 18 6D 0 0.00039 19 6D+1 0.00011 20 6D-1 0.00011 21 6D+2 0.00000 22 6D-2 0.00000 23 7D 0 0.00870 24 7D+1 0.00413 25 7D-1 0.00413 26 7D+2 0.00000 27 7D-2 0.00000 28 2 O 1S 1.08425 29 2S 0.90919 30 2PX 0.36445 31 2PY 0.36445 32 2PZ 0.19122 33 3S 1.04134 34 3PX 0.73474 35 3PY 0.73474 36 3PZ 0.43318 37 4S 0.86916 38 4PX 0.58155 39 4PY 0.58155 40 4PZ 0.32553 41 5S 0.07819 42 5PX 0.31502 43 5PY 0.31502 44 5PZ 0.05884 45 6D 0 0.00039 46 6D+1 0.00011 47 6D-1 0.00011 48 6D+2 0.00000 49 6D-2 0.00000 50 7D 0 0.00870 51 7D+1 0.00413 52 7D-1 0.00413 53 7D+2 0.00000 54 7D-2 0.00000 Condensed to atoms (all electrons): 1 2 1 O 9.499556 -0.499556 2 O -0.499556 9.499556 Mulliken charges: 1 1 O -1.000000 2 O -1.000000 Sum of Mulliken charges = -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -1.000000 2 O -1.000000 Electronic spatial extent (au): = 83.0000 Charge= -2.0000 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= -19.2136 YY= -19.2136 ZZ= -26.0798 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2887 YY= 2.2887 ZZ= -4.5774 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= -31.2128 YYYY= -31.2128 ZZZZ= -99.1135 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.4043 XXZZ= -24.7668 YYZZ= -24.7668 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.162339605893D+01 E-N=-4.100490402490D+02 KE= 1.497870861159D+02 Symmetry AG KE= 6.810941206765D+01 Symmetry B1G KE= 1.345593475813D-34 Symmetry B2G KE= 4.643266835079D+00 Symmetry B3G KE= 4.643266832012D+00 Symmetry AU KE= 1.841345037897D-34 Symmetry B1U KE= 6.475829103733D+01 Symmetry B2U KE= 3.816424671195D+00 Symmetry B3U KE= 3.816424672627D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -18.577152 29.141805 2 (SGU)--O -18.577120 29.139882 3 (SGG)--O -0.412361 2.723530 4 (SGU)--O -0.220731 3.239263 5 (SGG)--O 0.167740 2.189371 6 (PIU)--O 0.207789 1.908212 7 (PIU)--O 0.207789 1.908212 8 (PIG)--O 0.322407 2.321633 9 (PIG)--O 0.322407 2.321633 10 (SGU)--V 0.451349 0.767424 11 (SGG)--V 0.505400 0.638205 12 (PIU)--V 0.566296 0.731991 13 (PIU)--V 0.566296 0.731991 14 (PIG)--V 0.596748 0.796418 15 (PIG)--V 0.596748 0.796418 16 (SGU)--V 0.610261 3.059596 17 (SGG)--V 0.633544 0.454224 18 (SGU)--V 0.740403 0.602760 19 (SGU)--V 1.478379 2.595914 20 (PIU)--V 1.508552 2.961145 21 (PIU)--V 1.508552 2.961145 22 (SGG)--V 1.576251 2.795550 23 (PIG)--V 1.588007 2.728556 24 (PIG)--V 1.588007 2.728556 25 (SGG)--V 1.811880 4.199175 26 (PIU)--V 1.851062 2.080545 27 (PIU)--V 1.851062 2.080545 28 (DLTG)--V 1.962583 2.156946 29 (DLTG)--V 1.962683 2.156963 30 (SGU)--V 2.037222 4.261130 31 (DLTU)--V 2.152659 2.387780 32 (DLTU)--V 2.152772 2.387802 33 (SGG)--V 2.259359 3.576721 34 (PIG)--V 2.561541 2.910970 35 (PIG)--V 2.561541 2.910970 36 (SGU)--V 3.190985 4.089319 37 (SGG)--V 5.389830 11.563816 38 (PIU)--V 5.477905 11.707329 39 (PIU)--V 5.477905 11.707329 40 (PIG)--V 5.534084 11.781996 41 (PIG)--V 5.534084 11.781996 42 (SGU)--V 5.837597 12.012213 43 (DLTG)--V 7.231026 10.077530 44 (DLTG)--V 7.231086 10.077513 45 (PIU)--V 7.238579 10.110750 46 (PIU)--V 7.238579 10.110750 47 (DLTU)--V 7.339795 10.170932 48 (DLTU)--V 7.339864 10.170910 49 (PIG)--V 7.533838 10.353883 50 (PIG)--V 7.533838 10.353883 51 (SGG)--V 7.722375 10.626506 52 (SGU)--V 7.785069 10.673512 53 (SGG)--V 50.316744 123.748998 54 (SGU)--V 50.409245 123.742413 Total kinetic energy from orbitals= 1.497870861159D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/324069/Gau-32030.EIn" output file "/scratch/webmo-13362/324069/Gau-32030.EOu" message file "/scratch/webmo-13362/324069/Gau-32030.EMs" fchk file "/scratch/webmo-13362/324069/Gau-32030.EFC" mat. el file "/scratch/webmo-13362/324069/Gau-32030.EUF" Writing Wrt12E file "/scratch/webmo-13362/324069/Gau-32030.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 1485 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: [O2] 2- Peroxide Ion NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 O 1 s Cor( 1s) 2.00000 -18.57711 2 O 1 s Val( 2s) 1.90593 -0.25662 3 O 1 s Ryd( 3s) 0.02475 0.69202 4 O 1 s Ryd( 4s) 0.00010 2.46566 5 O 1 s Ryd( 5s) 0.00000 49.99504 6 O 1 px Val( 2p) 1.98929 0.26734 7 O 1 px Ryd( 3p) 0.01033 0.68596 8 O 1 px Ryd( 4p) 0.00000 1.98851 9 O 1 px Ryd( 5p) 0.00000 4.96443 10 O 1 py Val( 2p) 1.98929 0.26734 11 O 1 py Ryd( 3p) 0.01033 0.68596 12 O 1 py Ryd( 4p) 0.00000 1.98851 13 O 1 py Ryd( 5p) 0.00000 4.96443 14 O 1 pz Val( 2p) 1.05797 0.31159 15 O 1 pz Ryd( 3p) 0.00935 0.74131 16 O 1 pz Ryd( 4p) 0.00014 2.18790 17 O 1 pz Ryd( 5p) 0.00000 4.96042 18 O 1 dxy Ryd( 3d) 0.00000 2.15634 19 O 1 dxy Ryd( 4d) 0.00000 7.18669 20 O 1 dxz Ryd( 3d) 0.00038 2.27911 21 O 1 dxz Ryd( 4d) 0.00000 7.30806 22 O 1 dyz Ryd( 3d) 0.00038 2.27911 23 O 1 dyz Ryd( 4d) 0.00000 7.30806 24 O 1 dx2y2 Ryd( 4d) 0.00000 2.15643 25 O 1 dx2y2 Ryd( 3d) 0.00000 7.18677 26 O 1 dz2 Ryd( 3d) 0.00175 2.51823 27 O 1 dz2 Ryd( 4d) 0.00000 7.52969 28 O 2 s Cor( 1s) 2.00000 -18.57711 29 O 2 s Val( 2s) 1.90593 -0.25662 30 O 2 s Ryd( 3s) 0.02475 0.69202 31 O 2 s Ryd( 4s) 0.00010 2.46566 32 O 2 s Ryd( 5s) 0.00000 49.99504 33 O 2 px Val( 2p) 1.98929 0.26734 34 O 2 px Ryd( 3p) 0.01033 0.68596 35 O 2 px Ryd( 4p) 0.00000 1.98851 36 O 2 px Ryd( 5p) 0.00000 4.96443 37 O 2 py Val( 2p) 1.98929 0.26734 38 O 2 py Ryd( 3p) 0.01033 0.68596 39 O 2 py Ryd( 4p) 0.00000 1.98851 40 O 2 py Ryd( 5p) 0.00000 4.96443 41 O 2 pz Val( 2p) 1.05797 0.31159 42 O 2 pz Ryd( 3p) 0.00935 0.74131 43 O 2 pz Ryd( 4p) 0.00014 2.18790 44 O 2 pz Ryd( 5p) 0.00000 4.96042 45 O 2 dxy Ryd( 3d) 0.00000 2.15634 46 O 2 dxy Ryd( 4d) 0.00000 7.18669 47 O 2 dxz Ryd( 3d) 0.00038 2.27911 48 O 2 dxz Ryd( 4d) 0.00000 7.30806 49 O 2 dyz Ryd( 3d) 0.00038 2.27911 50 O 2 dyz Ryd( 4d) 0.00000 7.30806 51 O 2 dx2y2 Ryd( 4d) 0.00000 2.15643 52 O 2 dx2y2 Ryd( 3d) 0.00000 7.18677 53 O 2 dz2 Ryd( 3d) 0.00175 2.51823 54 O 2 dz2 Ryd( 4d) 0.00000 7.52969 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 -1.00000 2.00000 6.94248 0.05752 9.00000 O 2 -1.00000 2.00000 6.94248 0.05752 9.00000 ==================================================================== * Total * -2.00000 4.00000 13.88495 0.11505 18.00000 Natural Population --------------------------------------------------------- Core 4.00000 ( 99.9999% of 4) Valence 13.88495 ( 99.1782% of 14) Natural Minimal Basis 17.88495 ( 99.3608% of 18) Natural Rydberg Basis 0.11505 ( 0.6392% of 18) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2s( 1.91)2p( 5.04)3s( 0.02)3p( 0.03) O 2 [core]2s( 1.91)2p( 5.04)3s( 0.02)3p( 0.03) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 17.95793 0.04207 2 1 0 6 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 4.00000 (100.000% of 4) Valence Lewis 13.95794 ( 99.700% of 14) ================== ============================= Total Lewis 17.95793 ( 99.766% of 18) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 18) Rydberg non-Lewis 0.04207 ( 0.234% of 18) ================== ============================= Total non-Lewis 0.04207 ( 0.234% of 18) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) 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 2. (2.00000) 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 3. (1.99809) LP ( 1) O 1 s( 90.95%)p 0.10( 9.05%)d 0.00( 0.00%) 0.0000 0.9534 0.0233 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3007 -0.0051 0.0047 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 -0.0003 4. (1.99044) LP ( 2) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0235 -0.0009 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0051 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99044) LP ( 3) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0235 -0.0009 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0051 -0.0005 0.0000 0.0000 0.0000 0.0000 6. (1.99809) LP ( 1) O 2 s( 90.95%)p 0.10( 9.05%)d 0.00( 0.00%) 0.0000 0.9534 0.0233 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3007 0.0051 -0.0047 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 -0.0003 7. (1.99044) LP ( 2) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0235 -0.0009 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0051 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99044) LP ( 3) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0235 -0.0009 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0051 0.0005 0.0000 0.0000 0.0000 0.0000 9. (2.00000) BD ( 1) O 1- O 2 ( 50.00%) 0.7071* O 1 s( 11.18%)p 7.93( 88.65%)d 0.02( 0.17%) 0.0000 0.2996 -0.1484 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9366 0.0963 -0.0009 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0416 -0.0008 ( 50.00%) 0.7071* O 2 s( 11.18%)p 7.93( 88.65%)d 0.02( 0.17%) 0.0000 0.2996 -0.1484 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9366 -0.0963 0.0009 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0416 -0.0008 ---------------- non-Lewis ---------------------------------------------------- 10. (0.00000) BD*( 1) O 1- O 2 ( 50.00%) 0.7071* O 1 s( 11.18%)p 7.93( 88.65%)d 0.02( 0.17%) ( 50.00%) -0.7071* O 2 s( 11.18%)p 7.93( 88.65%)d 0.02( 0.17%) 11. (0.00956) RY ( 1) O 1 s( 0.00%)p 1.00( 96.59%)d 0.04( 3.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0222 0.9824 0.0150 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1844 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (0.00956) RY ( 2) O 1 s( 0.00%)p 1.00( 96.59%)d 0.04( 3.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0222 0.9824 0.0150 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1844 0.0060 0.0000 0.0000 0.0000 0.0000 13. (0.00191) RY ( 3) O 1 s( 90.59%)p 0.09( 8.38%)d 0.01( 1.03%) 0.0000 0.0179 0.9257 -0.2207 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1227 0.1269 -0.2288 0.0156 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1006 0.0133 14. (0.00000) RY ( 4) O 1 s( 9.25%)p 9.72( 89.95%)d 0.09( 0.80%) 15. (0.00000) RY ( 5) O 1 s( 26.87%)p 0.37( 10.03%)d 2.35( 63.10%) 16. (0.00000) RY ( 6) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 17. (0.00000) RY ( 7) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 18. (0.00000) RY ( 8) O 1 s( 95.65%)p 0.00( 0.22%)d 0.04( 4.13%) 19. (0.00000) RY ( 9) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 20. (0.00000) RY (10) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY (11) O 1 s( 26.10%)p 1.96( 51.13%)d 0.87( 22.77%) 22. (0.00000) RY (12) O 1 s( 4.39%)p20.58( 90.34%)d 1.20( 5.27%) 23. (0.00000) RY (13) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY (14) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY (15) O 1 s( 0.00%)p 1.00( 3.40%)d28.37( 96.60%) 26. (0.00000) RY (16) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY (17) O 1 s( 0.00%)p 1.00( 3.40%)d28.37( 96.60%) 28. (0.00000) RY (18) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 29. (0.00000) RY (19) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY (20) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY (21) O 1 s( 16.55%)p 1.13( 18.67%)d 3.91( 64.78%) 32. (0.00000) RY (22) O 1 s( 28.47%)p 1.18( 33.59%)d 1.33( 37.95%) 33. (0.00956) RY ( 1) O 2 s( 0.00%)p 1.00( 96.59%)d 0.04( 3.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0222 0.9824 0.0150 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1844 -0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (0.00956) RY ( 2) O 2 s( 0.00%)p 1.00( 96.59%)d 0.04( 3.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0222 0.9824 0.0150 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1844 -0.0060 0.0000 0.0000 0.0000 0.0000 35. (0.00191) RY ( 3) O 2 s( 90.59%)p 0.09( 8.38%)d 0.01( 1.03%) 0.0000 0.0179 0.9257 -0.2207 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1227 -0.1269 0.2288 -0.0156 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1006 0.0133 36. (0.00000) RY ( 4) O 2 s( 9.25%)p 9.72( 89.95%)d 0.09( 0.80%) 37. (0.00000) RY ( 5) O 2 s( 67.55%)p 0.16( 10.52%)d 0.32( 21.93%) 38. (0.00000) RY ( 6) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 39. (0.00000) RY ( 7) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 40. (0.00000) RY ( 8) O 2 s( 95.65%)p 0.00( 0.22%)d 0.04( 4.13%) 41. (0.00000) RY ( 9) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 42. (0.00000) RY (10) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 43. (0.00000) RY (11) O 2 s( 10.37%)p 7.12( 73.79%)d 1.53( 15.84%) 44. (0.00000) RY (12) O 2 s( 4.39%)p20.58( 90.34%)d 1.20( 5.27%) 45. (0.00000) RY (13) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00000) RY (14) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY (15) O 2 s( 0.00%)p 1.00( 3.40%)d28.37( 96.60%) 48. (0.00000) RY (16) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00000) RY (17) O 2 s( 0.00%)p 1.00( 3.40%)d28.37( 96.60%) 50. (0.00000) RY (18) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00000) RY (19) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 52. (0.00000) RY (20) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 53. (0.00000) RY (21) O 2 s( 16.55%)p 1.13( 18.67%)d 3.91( 64.78%) 54. (0.00000) RY (22) O 2 s( 3.52%)p 2.97( 10.44%)d24.48( 86.04%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 4. LP ( 2) O 1 -- -- 90.2 180.0 -- -- -- -- 5. LP ( 3) O 1 -- -- 90.2 90.0 -- -- -- -- 7. LP ( 2) O 2 -- -- 89.8 180.0 -- -- -- -- 8. LP ( 3) O 2 -- -- 89.8 90.0 -- -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 3. LP ( 1) O 1 35. RY ( 3) O 2 1.08 0.90 0.028 4. LP ( 2) O 1 33. RY ( 1) O 2 2.88 0.47 0.033 5. LP ( 3) O 1 34. RY ( 2) O 2 2.88 0.47 0.033 6. LP ( 1) O 2 13. RY ( 3) O 1 1.08 0.90 0.028 7. LP ( 2) O 2 11. RY ( 1) O 1 2.88 0.47 0.033 8. LP ( 3) O 2 12. RY ( 2) O 1 2.88 0.47 0.033 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (O2) ------ Lewis -------------------------------------- 1. CR ( 1) O 1 2.00000 -18.57711 2. CR ( 1) O 2 2.00000 -18.57711 3. LP ( 1) O 1 1.99809 -0.22633 35(v) 4. LP ( 2) O 1 1.99044 0.26738 33(v) 5. LP ( 3) O 1 1.99044 0.26738 34(v) 6. LP ( 1) O 2 1.99809 -0.22633 13(v) 7. LP ( 2) O 2 1.99044 0.26738 11(v) 8. LP ( 3) O 2 1.99044 0.26738 12(v) 9. BD ( 1) O 1- O 2 2.00000 -0.01097 ------ non-Lewis ---------------------------------- 10. BD*( 1) O 1- O 2 0.00000 0.57283 11. RY ( 1) O 1 0.00956 0.74051 12. RY ( 2) O 1 0.00956 0.74051 13. RY ( 3) O 1 0.00191 0.67692 14. RY ( 4) O 1 0.00000 3.42414 15. RY ( 5) O 1 0.00000 3.69259 16. RY ( 6) O 1 0.00000 1.98010 17. RY ( 7) O 1 0.00000 4.96358 18. RY ( 8) O 1 0.00000 48.28662 19. RY ( 9) O 1 0.00000 1.98010 20. RY (10) O 1 0.00000 4.96358 21. RY (11) O 1 0.00000 1.87125 22. RY (12) O 1 0.00000 3.25273 23. RY (13) O 1 0.00000 2.15634 24. RY (14) O 1 0.00000 7.18669 25. RY (15) O 1 0.00000 2.23540 26. RY (16) O 1 0.00000 7.30645 27. RY (17) O 1 0.00000 2.23540 28. RY (18) O 1 0.00000 7.30645 29. RY (19) O 1 0.00000 2.15643 30. RY (20) O 1 0.00000 7.18677 31. RY (21) O 1 0.00000 4.59998 32. RY (22) O 1 0.00000 5.28640 33. RY ( 1) O 2 0.00956 0.74051 34. RY ( 2) O 2 0.00956 0.74051 35. RY ( 3) O 2 0.00191 0.67692 36. RY ( 4) O 2 0.00000 3.42414 37. RY ( 5) O 2 0.00000 4.39962 38. RY ( 6) O 2 0.00000 1.98010 39. RY ( 7) O 2 0.00000 4.96358 40. RY ( 8) O 2 0.00000 48.28662 41. RY ( 9) O 2 0.00000 1.98010 42. RY (10) O 2 0.00000 4.96358 43. RY (11) O 2 0.00000 2.27862 44. RY (12) O 2 0.00000 3.25273 45. RY (13) O 2 0.00000 2.15634 46. RY (14) O 2 0.00000 7.18669 47. RY (15) O 2 0.00000 2.23540 48. RY (16) O 2 0.00000 7.30645 49. RY (17) O 2 0.00000 2.23540 50. RY (18) O 2 0.00000 7.30645 51. RY (19) O 2 0.00000 2.15643 52. RY (20) O 2 0.00000 7.18677 53. RY (21) O 2 0.00000 4.59998 54. RY (22) O 2 0.00000 4.17201 ------------------------------- Total Lewis 17.95793 ( 99.7663%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.04207 ( 0.2337%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 -2.00000 $CHOOSE LONE 1 3 2 3 END BOND S 1 2 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 758958 words of 99979154 available 1 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 1 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.04207, f(w)=0.00000 converged after 0 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.04207 0.00372 0.00000 0.00000 0.00000 TOPO matrix for the leading resonance structure: Atom 1 2 ---- --- --- 1. O 3 1 2. O 1 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 100.00 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 ---- ------ ------ 1. O t 3.0000 1.0000 c --- 1.0000 i --- 0.0000 2. O t 1.0000 3.0000 c 1.0000 --- i 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. O 1.0000 1.0000 0.0000 2. O 1.0000 1.0000 0.0000 $NRTSTR STR ! Wgt =100.00% LONE 1 3 2 3 END BOND S 1 2 END END $END Maximum scratch memory used by NBO was 1171488 words (8.94 MB) Maximum scratch memory used by G09NBO was 23134 words (0.18 MB) Read Unf file /scratch/webmo-13362/324069/Gau-32030.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title [O2] 2- Peroxide Ion NAtoms= 2 NBasis= 54 NBsUse= 54 ICharg= -2 Multip= 1 NE= 18 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 2 LenBuf= 4000 N= 2 0 0 0 0 Recovered energy= -150.136601951 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-311+G(2d,p)\O2(2-)\ZDANOVSKAIA\19-Jan -2019\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Co nnectivity\\[O2] 2- Peroxide Ion\\-2,1\O\O,1,1.566236\\Version=EM64L-G 09RevD.01\State=1-SGG\HF=-150.136602\RMSD=3.900e-09\Dipole=0.,0.,0.\Qu adrupole=1.7016072,1.7016072,-3.4032144,0.,0.,0.\PG=D*H [C*(O1.O1)]\\@ The hours that make us happy make us wise. -- John Masefield Job cpu time: 0 days 0 hours 0 minutes 1.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 19 16:30:27 2019.