Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6304. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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: EM64W-G09RevD.01 13-Apr-2013 25-Feb-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jw7815\Desktop\1styearlabs\JWong_o2_optf_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------ o2 opt ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 3 O 0. 0. 0.5808 O 0. 0. -0.5808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1616 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.580800 2 8 0 0.000000 0.000000 -0.580800 --------------------------------------------------------------------- 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 0.580800 2 8 0 0.000000 0.000000 -0.580800 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 46.8330086 46.8330086 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 7 beta electrons nuclear repulsion energy 29.1557690683 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= 30 RedAO= T EigKep= 8.52D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 ExpMin= 2.70D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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 (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Beta Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (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=995001. 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) = -150.315300407 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0068 = 0.0000 = 0.0000 = 1.0000 = 2.0062 S= 1.0021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0062, after 2.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Beta Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 3-SGG. Alpha occ. eigenvalues -- -19.30623 -19.30598 -1.34596 -0.82115 -0.57797 Alpha occ. eigenvalues -- -0.57797 -0.55492 -0.29005 -0.29005 Alpha virt. eigenvalues -- 0.26796 0.66876 0.71614 0.77259 0.77259 Alpha virt. eigenvalues -- 0.83738 0.89664 0.89664 1.29876 1.49256 Alpha virt. eigenvalues -- 1.49256 1.51544 1.51544 1.91792 1.91793 Alpha virt. eigenvalues -- 2.50042 2.58945 2.58945 2.79336 3.17078 Alpha virt. eigenvalues -- 3.51230 Beta occ. eigenvalues -- -19.27688 -19.27648 -1.29030 -0.73290 -0.51342 Beta occ. eigenvalues -- -0.47682 -0.47682 Beta virt. eigenvalues -- -0.09367 -0.09367 0.31171 0.68682 0.73550 Beta virt. eigenvalues -- 0.82629 0.82629 0.84994 0.95536 0.95536 Beta virt. eigenvalues -- 1.32790 1.54716 1.54716 1.55057 1.55057 Beta virt. eigenvalues -- 1.99037 1.99037 2.53654 2.63216 2.63216 Beta virt. eigenvalues -- 2.81780 3.21472 3.55734 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -19.30623 -19.30598 -1.34596 -0.82115 -0.57797 1 1 O 1S 0.70206 0.70184 -0.15344 -0.16546 0.00000 2 2S 0.01992 0.01858 0.36200 0.39229 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.47661 5 2PZ -0.00134 -0.00108 -0.19198 0.14348 0.00000 6 3S 0.00531 0.01115 0.20784 0.48198 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.24448 9 3PZ 0.00048 -0.00248 -0.04184 0.03251 0.00000 10 4XX -0.00516 -0.00602 -0.00496 0.00405 0.00000 11 4YY -0.00516 -0.00602 -0.00496 0.00405 0.00000 12 4ZZ -0.00577 -0.00474 0.02870 -0.02576 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.03244 16 2 O 1S 0.70206 -0.70184 -0.15344 0.16546 0.00000 17 2S 0.01992 -0.01858 0.36200 -0.39229 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.47661 20 2PZ 0.00134 -0.00108 0.19198 0.14348 0.00000 21 3S 0.00531 -0.01115 0.20784 -0.48198 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.24448 24 3PZ -0.00048 -0.00248 0.04184 0.03251 0.00000 25 4XX -0.00516 0.00602 -0.00496 -0.00405 0.00000 26 4YY -0.00516 0.00602 -0.00496 -0.00405 0.00000 27 4ZZ -0.00577 0.00474 0.02870 0.02576 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.03244 6 7 8 9 10 (PIU)--O (SGG)--O (PIG)--O (PIG)--O (SGU)--V Eigenvalues -- -0.57797 -0.55492 -0.29005 -0.29005 0.26796 1 1 O 1S 0.00000 -0.06227 0.00000 0.00000 -0.09490 2 2S 0.00000 0.11852 0.00000 0.00000 0.26162 3 2PX 0.47661 0.00000 0.00000 0.54745 0.00000 4 2PY 0.00000 0.00000 0.54745 0.00000 0.00000 5 2PZ 0.00000 0.47074 0.00000 0.00000 -0.49933 6 3S 0.00000 0.29577 0.00000 0.00000 1.35704 7 3PX 0.24448 0.00000 0.00000 0.39190 0.00000 8 3PY 0.00000 0.00000 0.39190 0.00000 0.00000 9 3PZ 0.00000 0.21276 0.00000 0.00000 -1.20792 10 4XX 0.00000 0.00377 0.00000 0.00000 0.01131 11 4YY 0.00000 0.00377 0.00000 0.00000 0.01131 12 4ZZ 0.00000 -0.03699 0.00000 0.00000 0.00655 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.03244 0.00000 0.00000 0.00655 0.00000 15 4YZ 0.00000 0.00000 0.00655 0.00000 0.00000 16 2 O 1S 0.00000 -0.06227 0.00000 0.00000 0.09490 17 2S 0.00000 0.11852 0.00000 0.00000 -0.26162 18 2PX 0.47661 0.00000 0.00000 -0.54745 0.00000 19 2PY 0.00000 0.00000 -0.54745 0.00000 0.00000 20 2PZ 0.00000 -0.47074 0.00000 0.00000 -0.49933 21 3S 0.00000 0.29577 0.00000 0.00000 -1.35704 22 3PX 0.24448 0.00000 0.00000 -0.39190 0.00000 23 3PY 0.00000 0.00000 -0.39190 0.00000 0.00000 24 3PZ 0.00000 -0.21276 0.00000 0.00000 -1.20792 25 4XX 0.00000 0.00377 0.00000 0.00000 -0.01131 26 4YY 0.00000 0.00377 0.00000 0.00000 -0.01131 27 4ZZ 0.00000 -0.03699 0.00000 0.00000 -0.00655 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.03244 0.00000 0.00000 0.00655 0.00000 30 4YZ 0.00000 0.00000 0.00655 0.00000 0.00000 11 12 13 14 15 (SGG)--V (SGU)--V (PIU)--V (PIU)--V (SGG)--V Eigenvalues -- 0.66876 0.71614 0.77259 0.77259 0.83738 1 1 O 1S -0.01769 -0.00934 0.00000 0.00000 0.02177 2 2S -0.91675 -0.25879 0.00000 0.00000 0.02192 3 2PX 0.00000 0.00000 0.00000 0.64008 0.00000 4 2PY 0.00000 0.00000 0.64008 0.00000 0.00000 5 2PZ -0.11084 -0.55731 0.00000 0.00000 -0.52281 6 3S 1.37950 -0.73846 0.00000 0.00000 0.18618 7 3PX 0.00000 0.00000 0.00000 -0.63698 0.00000 8 3PY 0.00000 0.00000 -0.63698 0.00000 0.00000 9 3PZ -0.01961 1.45438 0.00000 0.00000 0.82027 10 4XX -0.26011 -0.04463 0.00000 0.00000 -0.06256 11 4YY -0.26011 -0.04463 0.00000 0.00000 -0.06256 12 4ZZ -0.35211 -0.38700 0.00000 0.00000 0.14489 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.07897 0.00000 15 4YZ 0.00000 0.00000 -0.07897 0.00000 0.00000 16 2 O 1S -0.01769 0.00934 0.00000 0.00000 0.02177 17 2S -0.91675 0.25879 0.00000 0.00000 0.02192 18 2PX 0.00000 0.00000 0.00000 0.64008 0.00000 19 2PY 0.00000 0.00000 0.64008 0.00000 0.00000 20 2PZ 0.11084 -0.55731 0.00000 0.00000 0.52281 21 3S 1.37950 0.73846 0.00000 0.00000 0.18618 22 3PX 0.00000 0.00000 0.00000 -0.63698 0.00000 23 3PY 0.00000 0.00000 -0.63698 0.00000 0.00000 24 3PZ 0.01961 1.45438 0.00000 0.00000 -0.82027 25 4XX -0.26011 0.04463 0.00000 0.00000 -0.06256 26 4YY -0.26011 0.04463 0.00000 0.00000 -0.06256 27 4ZZ -0.35211 0.38700 0.00000 0.00000 0.14489 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.07897 0.00000 30 4YZ 0.00000 0.00000 0.07897 0.00000 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (SGU)--V (DLTG)-- (DLTG)-- Eigenvalues -- 0.89664 0.89664 1.29876 1.49256 1.49256 1 1 O 1S 0.00000 0.00000 -0.06899 0.00000 0.00000 2 2S 0.00000 0.00000 -1.29994 0.00000 0.00000 3 2PX 0.00000 -0.62371 0.00000 0.00000 0.00000 4 2PY -0.62371 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.19075 0.00000 0.00000 6 3S 0.00000 0.00000 5.41121 0.00000 0.00000 7 3PX 0.00000 1.10750 0.00000 0.00000 0.00000 8 3PY 1.10750 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -2.56874 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.34032 0.00000 0.57215 11 4YY 0.00000 0.00000 -0.34032 0.00000 -0.57215 12 4ZZ 0.00000 0.00000 -0.24675 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.66067 0.00000 14 4XZ 0.00000 -0.01465 0.00000 0.00000 0.00000 15 4YZ -0.01465 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.06899 0.00000 0.00000 17 2S 0.00000 0.00000 1.29994 0.00000 0.00000 18 2PX 0.00000 0.62371 0.00000 0.00000 0.00000 19 2PY 0.62371 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.19075 0.00000 0.00000 21 3S 0.00000 0.00000 -5.41121 0.00000 0.00000 22 3PX 0.00000 -1.10750 0.00000 0.00000 0.00000 23 3PY -1.10750 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -2.56874 0.00000 0.00000 25 4XX 0.00000 0.00000 0.34032 0.00000 0.57215 26 4YY 0.00000 0.00000 0.34032 0.00000 -0.57215 27 4ZZ 0.00000 0.00000 0.24675 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.66067 0.00000 29 4XZ 0.00000 -0.01465 0.00000 0.00000 0.00000 30 4YZ -0.01465 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.51544 1.51544 1.91792 1.91793 2.50042 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 -0.08259 2 2S 0.00000 0.00000 0.00000 0.00000 -0.50182 3 2PX 0.18309 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.18309 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.44941 6 3S 0.00000 0.00000 0.00000 0.00000 0.67722 7 3PX 0.00296 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00296 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.51365 10 4XX 0.00000 0.00000 0.00000 0.66247 -0.66419 11 4YY 0.00000 0.00000 0.00000 -0.66247 -0.66419 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.51480 13 4XY 0.00000 0.00000 0.76495 0.00000 0.00000 14 4XZ 0.60050 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.60050 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.00000 0.00000 -0.08259 17 2S 0.00000 0.00000 0.00000 0.00000 -0.50182 18 2PX 0.18309 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.18309 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.44941 21 3S 0.00000 0.00000 0.00000 0.00000 0.67722 22 3PX 0.00296 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00296 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.51365 25 4XX 0.00000 0.00000 0.00000 -0.66247 -0.66419 26 4YY 0.00000 0.00000 0.00000 0.66247 -0.66419 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.51480 28 4XY 0.00000 0.00000 -0.76495 0.00000 0.00000 29 4XZ -0.60050 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.60050 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.58945 2.58945 2.79336 3.17078 3.51230 1 1 O 1S 0.00000 0.00000 -0.01894 -0.27852 -0.35386 2 2S 0.00000 0.00000 -0.25782 0.57531 -0.07075 3 2PX -0.05234 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.05234 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.66305 -0.11401 0.20300 6 3S 0.00000 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0.00000 0.00000 0.00000 -0.01808 20 2PZ -0.00108 0.02110 0.00000 0.00000 0.00000 21 3S -0.00197 0.00474 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01102 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01102 24 3PZ -0.00005 0.00855 0.00000 0.00000 0.00000 25 4XX 0.00008 -0.00030 0.00000 0.00000 0.00000 26 4YY 0.00008 -0.00030 0.00000 0.00000 0.00000 27 4ZZ -0.00030 0.00241 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00165 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00165 16 17 18 19 20 16 2 O 1S 1.03958 17 2S -0.09369 0.26942 18 2PX 0.00000 0.00000 0.19826 19 2PY 0.00000 0.00000 0.00000 0.19826 20 2PZ 0.02649 -0.04104 0.00000 0.00000 0.27680 21 3S -0.12114 0.29016 0.00000 0.00000 -0.17833 22 3PX 0.00000 0.00000 0.12081 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.12081 0.00000 24 3PZ 0.01626 -0.02653 0.00000 0.00000 0.11800 25 4XX -0.00545 -0.00414 0.00000 0.00000 -0.00067 26 4YY -0.00545 -0.00414 0.00000 0.00000 -0.00067 27 4ZZ -0.00735 0.00339 0.00000 0.00000 0.02573 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01808 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01808 0.00000 21 22 23 24 25 21 3S 0.38195 22 3PX 0.00000 0.07361 23 3PY 0.00000 0.00000 0.07361 24 3PZ -0.08298 0.00000 0.00000 0.05223 25 4XX -0.00343 0.00000 0.00000 0.00007 0.00015 26 4YY -0.00343 0.00000 0.00000 0.00007 0.00015 27 4ZZ -0.01011 0.00000 0.00000 0.01006 -0.00022 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01102 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01102 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00015 27 4ZZ -0.00022 0.00291 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00165 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00165 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.07984 2 2S -0.04545 0.56915 3 2PX 0.00000 0.00000 0.72511 4 2PY 0.00000 0.00000 0.00000 0.72511 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.55585 6 3S -0.04009 0.45043 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.22662 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22662 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11578 10 4XX -0.00045 -0.00225 0.00000 0.00000 0.00000 11 4YY -0.00045 -0.00225 0.00000 0.00000 0.00000 12 4ZZ -0.00042 -0.00050 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00003 0.00000 0.00000 -0.00071 17 2S 0.00003 -0.00194 0.00000 0.00000 0.02320 18 2PX 0.00000 0.00000 0.00666 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00666 0.00000 20 2PZ -0.00071 0.02320 0.00000 0.00000 0.10558 21 3S 0.00223 -0.04190 0.00000 0.00000 -0.01219 22 3PX 0.00000 0.00000 0.00400 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00400 0.00000 24 3PZ -0.00041 0.00662 0.00000 0.00000 0.03968 25 4XX 0.00000 -0.00038 0.00000 0.00000 -0.00028 26 4YY 0.00000 -0.00038 0.00000 0.00000 -0.00028 27 4ZZ -0.00107 0.01220 0.00000 0.00000 0.01579 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00769 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00769 0.00000 6 7 8 9 10 6 3S 0.74508 7 3PX 0.00000 0.28697 8 3PY 0.00000 0.00000 0.28697 9 3PZ 0.00000 0.00000 0.00000 0.10031 10 4XX -0.00104 0.00000 0.00000 0.00000 0.00026 11 4YY -0.00104 0.00000 0.00000 0.00000 0.00009 12 4ZZ -0.01928 0.00000 0.00000 0.00000 -0.00018 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00223 0.00000 0.00000 -0.00041 0.00000 17 2S -0.04190 0.00000 0.00000 0.00662 -0.00038 18 2PX 0.00000 0.00400 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00400 0.00000 0.00000 20 2PZ -0.01219 0.00000 0.00000 0.03968 -0.00028 21 3S -0.09907 0.00000 0.00000 -0.04348 -0.00100 22 3PX 0.00000 -0.01054 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.01054 0.00000 0.00000 24 3PZ -0.04348 0.00000 0.00000 0.01463 -0.00041 25 4XX -0.00100 0.00000 0.00000 -0.00041 0.00001 26 4YY -0.00100 0.00000 0.00000 -0.00041 0.00000 27 4ZZ 0.00534 0.00000 0.00000 0.00743 -0.00011 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00567 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00567 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00026 12 4ZZ -0.00018 0.00582 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00274 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00274 16 2 O 1S 0.00000 -0.00107 0.00000 0.00000 0.00000 17 2S -0.00038 0.01220 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00769 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00769 20 2PZ -0.00028 0.01579 0.00000 0.00000 0.00000 21 3S -0.00100 0.00534 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00567 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00567 24 3PZ -0.00041 0.00743 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00011 0.00000 0.00000 0.00000 26 4YY 0.00001 -0.00011 0.00000 0.00000 0.00000 27 4ZZ -0.00011 0.00195 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00110 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00110 16 17 18 19 20 16 2 O 1S 2.07984 17 2S -0.04545 0.56915 18 2PX 0.00000 0.00000 0.72511 19 2PY 0.00000 0.00000 0.00000 0.72511 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.55585 21 3S -0.04009 0.45043 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.22662 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.22662 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11578 25 4XX -0.00045 -0.00225 0.00000 0.00000 0.00000 26 4YY -0.00045 -0.00225 0.00000 0.00000 0.00000 27 4ZZ -0.00042 -0.00050 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.74508 22 3PX 0.00000 0.28697 23 3PY 0.00000 0.00000 0.28697 24 3PZ 0.00000 0.00000 0.00000 0.10031 25 4XX -0.00104 0.00000 0.00000 0.00000 0.00026 26 4YY -0.00104 0.00000 0.00000 0.00000 0.00009 27 4ZZ -0.01928 0.00000 0.00000 0.00000 -0.00018 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00026 27 4ZZ -0.00018 0.00582 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00274 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00274 Gross orbital populations: Total Alpha Beta Spin 1 1 O 1S 1.99307 0.99643 0.99664 -0.00020 2 2S 0.96657 0.49852 0.46805 0.03047 3 2PX 0.97008 0.67578 0.29430 0.38148 4 2PY 0.97008 0.67578 0.29430 0.38148 5 2PZ 0.84242 0.42134 0.42108 0.00027 6 3S 0.94298 0.46216 0.48082 -0.01866 7 3PX 0.51271 0.31600 0.19672 0.11928 8 3PY 0.51271 0.31600 0.19672 0.11928 9 3PZ 0.23975 0.11295 0.12681 -0.01386 10 4XX -0.00573 -0.00013 -0.00560 0.00547 11 4YY -0.00573 -0.00013 -0.00560 0.00547 12 4ZZ 0.02667 0.00886 0.01781 -0.00895 13 4XY 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.01720 0.00822 0.00898 -0.00076 15 4YZ 0.01720 0.00822 0.00898 -0.00076 16 2 O 1S 1.99307 0.99643 0.99664 -0.00020 17 2S 0.96657 0.49852 0.46805 0.03047 18 2PX 0.97008 0.67578 0.29430 0.38148 19 2PY 0.97008 0.67578 0.29430 0.38148 20 2PZ 0.84242 0.42134 0.42108 0.00027 21 3S 0.94298 0.46216 0.48082 -0.01866 22 3PX 0.51271 0.31600 0.19672 0.11928 23 3PY 0.51271 0.31600 0.19672 0.11928 24 3PZ 0.23975 0.11295 0.12681 -0.01386 25 4XX -0.00573 -0.00013 -0.00560 0.00547 26 4YY -0.00573 -0.00013 -0.00560 0.00547 27 4ZZ 0.02667 0.00886 0.01781 -0.00895 28 4XY 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.01720 0.00822 0.00898 -0.00076 30 4YZ 0.01720 0.00822 0.00898 -0.00076 Condensed to atoms (all electrons): 1 2 1 O 7.898120 0.101880 2 O 0.101880 7.898120 Atomic-Atomic Spin Densities. 1 2 1 O 1.379563 -0.379563 2 O -0.379563 1.379563 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): = 41.4176 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= -9.7166 YY= -9.7166 ZZ= -10.3507 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2114 YY= 0.2114 ZZ= -0.4227 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= -6.3115 YYYY= -6.3115 ZZZZ= -26.0910 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1038 XXZZ= -5.6047 YYZZ= -5.6047 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.915576906832D+01 E-N=-4.132271691974D+02 KE= 1.493058938558D+02 Symmetry AG KE= 6.939468040016D+01 Symmetry B1G KE= 2.181304057310D-34 Symmetry B2G KE= 3.064326492719D+00 Symmetry B3G KE= 3.064326492719D+00 Symmetry AU KE= 5.150574043155D-34 Symmetry B1U KE= 6.467742152922D+01 Symmetry B2U KE= 4.552569470510D+00 Symmetry B3U KE= 4.552569470510D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -19.306231 29.020863 2 (SGU)--O -19.305980 29.015290 3 (SGG)--O -1.345955 2.972810 4 (SGU)--O -0.821152 3.375531 5 (PIU)--O -0.577974 2.375071 6 (PIU)--O -0.577974 2.375071 7 (SGG)--O -0.554916 2.753310 8 (PIG)--O -0.290054 3.064326 9 (PIG)--O -0.290054 3.064326 10 (SGU)--V 0.267965 3.791949 11 (SGG)--V 0.668760 1.850526 12 (SGU)--V 0.716144 3.028395 13 (PIU)--V 0.772592 3.199357 14 (PIU)--V 0.772592 3.199357 15 (SGG)--V 0.837384 2.544580 16 (PIG)--V 0.896641 3.119873 17 (PIG)--V 0.896641 3.119873 18 (SGU)--V 1.298764 2.468130 19 (DLTG)--V 1.492559 2.604116 20 (DLTG)--V 1.492559 2.604116 21 (PIU)--V 1.515437 2.902766 22 (PIU)--V 1.515437 2.902766 23 (DLTU)--V 1.917925 3.062606 24 (DLTU)--V 1.917925 3.062606 25 (SGG)--V 2.500422 4.420241 26 (PIG)--V 2.589453 3.812267 27 (PIG)--V 2.589453 3.812267 28 (SGU)--V 2.793355 5.202234 29 (SGG)--V 3.170775 9.252991 30 (SGU)--V 3.512300 9.819225 Orbital energies and kinetic energies (beta): 1 2 1 (SGG)--O -19.276875 29.053855 2 (SGU)--O -19.276478 29.050109 3 (SGG)--O -1.290297 2.894066 4 (SGU)--O -0.732899 3.236491 5 (SGG)--O -0.513423 2.699777 6 (PIU)--O -0.476824 2.177499 7 (PIU)--O -0.476824 2.177499 8 (PIG)--V -0.093669 2.817775 9 (PIG)--V -0.093669 2.817775 10 (SGU)--V 0.311715 3.729070 11 (SGG)--V 0.686817 1.827335 12 (SGU)--V 0.735505 3.129632 13 (PIU)--V 0.826286 3.362481 14 (PIU)--V 0.826286 3.362481 15 (SGG)--V 0.849938 2.623787 16 (PIG)--V 0.955360 3.362914 17 (PIG)--V 0.955360 3.362914 18 (SGU)--V 1.327901 2.497011 19 (DLTG)--V 1.547157 2.604116 20 (DLTG)--V 1.547157 2.604116 21 (PIU)--V 1.550566 2.937214 22 (PIU)--V 1.550566 2.937214 23 (DLTU)--V 1.990370 3.062606 24 (DLTU)--V 1.990370 3.062606 25 (SGG)--V 2.536541 4.406121 26 (PIG)--V 2.632163 3.815777 27 (PIG)--V 2.632163 3.815777 28 (SGU)--V 2.817798 5.222602 29 (SGG)--V 3.214723 9.310382 30 (SGU)--V 3.557343 9.835839 Total kinetic energy from orbitals= 1.493058938558D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 O(17) 0.13987 -42.39345 -15.12704 -14.14093 2 O(17) 0.13987 -42.39345 -15.12704 -14.14093 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 1.156588 1.156588 -2.313176 2 Atom 1.156588 1.156588 -2.313176 -------------------------------------------------------- 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 -2.3132 167.380 59.725 55.832 0.0000 0.0000 1.0000 1 O(17) Bbb 1.1566 -83.690 -29.863 -27.916 0.0000 1.0000 0.0000 Bcc 1.1566 -83.690 -29.863 -27.916 1.0000 0.0000 0.0000 Baa -2.3132 167.380 59.725 55.832 0.0000 0.0000 1.0000 2 O(17) Bbb 1.1566 -83.690 -29.863 -27.916 0.0000 1.0000 0.0000 Bcc 1.1566 -83.690 -29.863 -27.916 1.0000 0.0000 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 Analyzing the SCF density Job title: o2 opt Storage needed: 2904 in NPA, 3709 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 O 1 S Cor( 1S) 1.99992 2 O 1 S Val( 2S) 1.77421 3 O 1 S Ryd( 3S) 0.01524 4 O 1 S Ryd( 4S) 0.00001 5 O 1 px Val( 2p) 1.49370 6 O 1 px Ryd( 3p) 0.00261 7 O 1 py Val( 2p) 1.49370 8 O 1 py Ryd( 3p) 0.00261 9 O 1 pz Val( 2p) 1.20345 10 O 1 pz Ryd( 3p) 0.00503 11 O 1 dxy Ryd( 3d) 0.00000 12 O 1 dxz Ryd( 3d) 0.00369 13 O 1 dyz Ryd( 3d) 0.00369 14 O 1 dx2y2 Ryd( 3d) 0.00000 15 O 1 dz2 Ryd( 3d) 0.00215 16 O 2 S Cor( 1S) 1.99992 17 O 2 S Val( 2S) 1.77421 18 O 2 S Ryd( 3S) 0.01524 19 O 2 S Ryd( 4S) 0.00001 20 O 2 px Val( 2p) 1.49370 21 O 2 px Ryd( 3p) 0.00261 22 O 2 py Val( 2p) 1.49370 23 O 2 py Ryd( 3p) 0.00261 24 O 2 pz Val( 2p) 1.20345 25 O 2 pz Ryd( 3p) 0.00503 26 O 2 dxy Ryd( 3d) 0.00000 27 O 2 dxz Ryd( 3d) 0.00369 28 O 2 dyz Ryd( 3d) 0.00369 29 O 2 dx2y2 Ryd( 3d) 0.00000 30 O 2 dz2 Ryd( 3d) 0.00215 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 0.00000 1.99992 5.96505 0.03503 8.00000 O 2 0.00000 1.99992 5.96505 0.03503 8.00000 ======================================================================= * Total * 0.00000 3.99983 11.93010 0.07007 16.00000 Natural Population -------------------------------------------------------- Core 3.99983 ( 99.9958% of 4) Valence 11.93010 ( 99.4175% of 12) Natural Minimal Basis 15.92993 ( 99.5621% of 16) Natural Rydberg Basis 0.07007 ( 0.4379% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.77)2p( 4.19)3S( 0.02)3p( 0.01)3d( 0.01) O 2 [core]2S( 1.77)2p( 4.19)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) 0.99996 -19.14552 2 O 1 S Val( 2S) 0.89371 -1.00703 3 O 1 S Ryd( 3S) 0.00744 0.95634 4 O 1 S Ryd( 4S) 0.00000 3.22098 5 O 1 px Val( 2p) 0.99612 -0.42816 6 O 1 px Ryd( 3p) 0.00243 0.83827 7 O 1 py Val( 2p) 0.99612 -0.42816 8 O 1 py Ryd( 3p) 0.00243 0.83827 9 O 1 pz Val( 2p) 0.59528 -0.31532 10 O 1 pz Ryd( 3p) 0.00259 0.89379 11 O 1 dxy Ryd( 3d) 0.00000 1.70524 12 O 1 dxz Ryd( 3d) 0.00145 2.04294 13 O 1 dyz Ryd( 3d) 0.00145 2.04294 14 O 1 dx2y2 Ryd( 3d) 0.00000 1.70524 15 O 1 dz2 Ryd( 3d) 0.00103 2.61258 16 O 2 S Cor( 1S) 0.99996 -19.14552 17 O 2 S Val( 2S) 0.89371 -1.00703 18 O 2 S Ryd( 3S) 0.00744 0.95634 19 O 2 S Ryd( 4S) 0.00000 3.22098 20 O 2 px Val( 2p) 0.99612 -0.42816 21 O 2 px Ryd( 3p) 0.00243 0.83827 22 O 2 py Val( 2p) 0.99612 -0.42816 23 O 2 py Ryd( 3p) 0.00243 0.83827 24 O 2 pz Val( 2p) 0.59528 -0.31532 25 O 2 pz Ryd( 3p) 0.00259 0.89379 26 O 2 dxy Ryd( 3d) 0.00000 1.70524 27 O 2 dxz Ryd( 3d) 0.00145 2.04294 28 O 2 dyz Ryd( 3d) 0.00145 2.04294 29 O 2 dx2y2 Ryd( 3d) 0.00000 1.70524 30 O 2 dz2 Ryd( 3d) 0.00103 2.61258 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -0.50000 0.99996 3.48122 0.01882 4.50000 O 2 -0.50000 0.99996 3.48122 0.01882 4.50000 ======================================================================= * Total * -1.00000 1.99991 6.96244 0.03764 9.00000 Natural Population -------------------------------------------------------- Core 1.99991 ( 99.9957% of 2) Valence 6.96244 ( 99.4635% of 7) Natural Minimal Basis 8.96236 ( 99.5817% of 9) Natural Rydberg Basis 0.03764 ( 0.4183% of 9) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 0.89)2p( 2.59)3S( 0.01)3p( 0.01) O 2 [core]2S( 0.89)2p( 2.59)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 8.98747 0.01253 2 1 0 6 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99991 ( 99.996% of 2) Valence Lewis 6.98756 ( 99.822% of 7) ================== ============================ Total Lewis 8.98747 ( 99.861% of 9) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 9) Rydberg non-Lewis 0.01253 ( 0.139% of 9) ================== ============================ Total non-Lewis 0.01253 ( 0.139% of 9) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) BD ( 1) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 22.18%)p 3.50( 77.65%)d 0.01( 0.17%) 0.0000 -0.4566 0.1154 0.0018 0.0000 0.0000 0.0000 0.0000 0.8785 -0.0690 0.0000 0.0000 0.0000 0.0000 -0.0413 ( 50.00%) 0.7071* O 2 s( 22.18%)p 3.50( 77.65%)d 0.01( 0.17%) 0.0000 -0.4566 0.1154 0.0018 0.0000 0.0000 0.0000 0.0000 -0.8785 0.0690 0.0000 0.0000 0.0000 0.0000 -0.0413 2. (0.99996) 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 3. (0.99996) 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 4. (0.99967) LP ( 1) O 1 s( 79.03%)p 0.27( 20.95%)d 0.00( 0.02%) -0.0001 0.8887 0.0246 -0.0004 0.0000 0.0000 0.0000 0.0000 0.4577 -0.0051 0.0000 0.0000 0.0000 0.0000 -0.0131 5. (0.99705) LP ( 2) O 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9995 0.0194 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0237 0.0000 0.0000 0.0000 6. (0.99705) LP ( 3) O 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0194 0.0000 0.0000 0.0000 0.0000 -0.0237 0.0000 0.0000 7. (0.99967) LP ( 1) O 2 s( 79.03%)p 0.27( 20.95%)d 0.00( 0.02%) -0.0001 0.8887 0.0246 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.4577 0.0051 0.0000 0.0000 0.0000 0.0000 -0.0131 8. (0.99705) LP ( 2) O 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9995 0.0194 0.0000 0.0000 0.0000 0.0000 0.0000 0.0237 0.0000 0.0000 0.0000 9. (0.99705) LP ( 3) O 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0194 0.0000 0.0000 0.0000 0.0000 0.0237 0.0000 0.0000 10. (0.00295) RY*( 1) O 1 s( 0.00%)p 1.00( 69.85%)d 0.43( 30.15%) 0.0000 0.0000 0.0000 0.0000 -0.0032 0.8358 0.0000 0.0000 0.0000 0.0000 0.0000 0.5491 0.0000 0.0000 0.0000 11. (0.00295) RY*( 2) O 1 s( 0.00%)p 1.00( 69.85%)d 0.43( 30.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0032 0.8358 0.0000 0.0000 0.0000 0.0000 0.5491 0.0000 0.0000 12. (0.00036) RY*( 3) O 1 s( 49.26%)p 1.02( 50.47%)d 0.01( 0.27%) 0.0000 0.0415 0.6984 -0.0555 0.0000 0.0000 0.0000 0.0000 -0.1274 -0.6989 0.0000 0.0000 0.0000 0.0000 -0.0522 13. (0.00000) RY*( 4) O 1 s( 99.84%)p 0.00( 0.16%)d 0.00( 0.00%) 14. (0.00000) RY*( 5) O 1 s( 49.50%)p 1.02( 50.50%)d 0.00( 0.00%) 15. (0.00000) RY*( 6) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY*( 7) O 1 s( 0.00%)p 1.00( 30.21%)d 2.31( 69.79%) 17. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00( 30.21%)d 2.31( 69.79%) 18. (0.00000) RY*( 9) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(10) O 1 s( 0.19%)p 1.44( 0.27%)d99.99( 99.54%) 20. (0.00295) RY*( 1) O 2 s( 0.00%)p 1.00( 69.85%)d 0.43( 30.15%) 0.0000 0.0000 0.0000 0.0000 -0.0032 0.8358 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5491 0.0000 0.0000 0.0000 21. (0.00295) RY*( 2) O 2 s( 0.00%)p 1.00( 69.85%)d 0.43( 30.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0032 0.8358 0.0000 0.0000 0.0000 0.0000 -0.5491 0.0000 0.0000 22. (0.00036) RY*( 3) O 2 s( 49.26%)p 1.02( 50.47%)d 0.01( 0.27%) 0.0000 0.0415 0.6984 -0.0555 0.0000 0.0000 0.0000 0.0000 0.1274 0.6989 0.0000 0.0000 0.0000 0.0000 -0.0522 23. (0.00000) RY*( 4) O 2 s( 99.84%)p 0.00( 0.16%)d 0.00( 0.00%) 24. (0.00000) RY*( 5) O 2 s( 49.50%)p 1.02( 50.50%)d 0.00( 0.00%) 25. (0.00000) RY*( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 30.21%)d 2.31( 69.79%) 27. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 30.21%)d 2.31( 69.79%) 28. (0.00000) RY*( 9) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 29. (0.00000) RY*(10) O 2 s( 0.19%)p 1.44( 0.27%)d99.99( 99.54%) 30. (0.00000) BD*( 1) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 22.18%)p 3.50( 77.65%)d 0.01( 0.17%) ( 50.00%) -0.7071* O 2 s( 22.18%)p 3.50( 77.65%)d 0.01( 0.17%) 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 / 22. RY*( 3) O 2 0.65 20.16 0.145 3. CR ( 1) O 2 / 12. RY*( 3) O 1 0.65 20.16 0.145 4. LP ( 1) O 1 / 22. RY*( 3) O 2 0.62 1.94 0.044 5. LP ( 2) O 1 / 20. RY*( 1) O 2 2.98 1.60 0.087 6. LP ( 3) O 1 / 21. RY*( 2) O 2 2.98 1.60 0.087 7. LP ( 1) O 2 / 12. RY*( 3) O 1 0.62 1.94 0.044 8. LP ( 2) O 2 / 10. RY*( 1) O 1 2.98 1.60 0.087 9. LP ( 3) O 2 / 11. RY*( 2) O 1 2.98 1.60 0.087 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 -1.18998 2. CR ( 1) O 1 0.99996 -19.14567 22(v) 3. CR ( 1) O 2 0.99996 -19.14567 12(v) 4. LP ( 1) O 1 0.99967 -0.92465 22(v) 5. LP ( 2) O 1 0.99705 -0.42929 20(v) 6. LP ( 3) O 1 0.99705 -0.42929 21(v) 7. LP ( 1) O 2 0.99967 -0.92465 12(v) 8. LP ( 2) O 2 0.99705 -0.42929 10(v) 9. LP ( 3) O 2 0.99705 -0.42929 11(v) 10. RY*( 1) O 1 0.00295 1.16623 11. RY*( 2) O 1 0.00295 1.16623 12. RY*( 3) O 1 0.00036 1.01865 13. RY*( 4) O 1 0.00000 3.20531 14. RY*( 5) O 1 0.00000 0.81107 15. RY*( 6) O 1 0.00000 1.70524 16. RY*( 7) O 1 0.00000 1.71610 17. RY*( 8) O 1 0.00000 1.71610 18. RY*( 9) O 1 0.00000 1.70524 19. RY*( 10) O 1 0.00000 2.61887 20. RY*( 1) O 2 0.00295 1.16623 21. RY*( 2) O 2 0.00295 1.16623 22. RY*( 3) O 2 0.00036 1.01865 23. RY*( 4) O 2 0.00000 3.20531 24. RY*( 5) O 2 0.00000 0.81107 25. RY*( 6) O 2 0.00000 1.70524 26. RY*( 7) O 2 0.00000 1.71610 27. RY*( 8) O 2 0.00000 1.71610 28. RY*( 9) O 2 0.00000 1.70524 29. RY*( 10) O 2 0.00000 2.61887 30. BD*( 1) O 1 - O 2 0.00000 0.45448 ------------------------------- Total Lewis 8.98747 ( 99.8608%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01253 ( 0.1392%) ------------------------------- 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) 0.99996 -19.11873 2 O 1 S Val( 2S) 0.88050 -0.91383 3 O 1 S Ryd( 3S) 0.00781 0.98333 4 O 1 S Ryd( 4S) 0.00000 3.26097 5 O 1 px Val( 2p) 0.49758 -0.27278 6 O 1 px Ryd( 3p) 0.00018 0.89119 7 O 1 py Val( 2p) 0.49758 -0.27278 8 O 1 py Ryd( 3p) 0.00018 0.89119 9 O 1 pz Val( 2p) 0.60817 -0.28646 10 O 1 pz Ryd( 3p) 0.00244 0.90596 11 O 1 dxy Ryd( 3d) 0.00000 1.76876 12 O 1 dxz Ryd( 3d) 0.00224 2.07853 13 O 1 dyz Ryd( 3d) 0.00224 2.07853 14 O 1 dx2y2 Ryd( 3d) 0.00000 1.76876 15 O 1 dz2 Ryd( 3d) 0.00112 2.64291 16 O 2 S Cor( 1S) 0.99996 -19.11873 17 O 2 S Val( 2S) 0.88050 -0.91383 18 O 2 S Ryd( 3S) 0.00781 0.98333 19 O 2 S Ryd( 4S) 0.00000 3.26097 20 O 2 px Val( 2p) 0.49758 -0.27278 21 O 2 px Ryd( 3p) 0.00018 0.89119 22 O 2 py Val( 2p) 0.49758 -0.27278 23 O 2 py Ryd( 3p) 0.00018 0.89119 24 O 2 pz Val( 2p) 0.60817 -0.28646 25 O 2 pz Ryd( 3p) 0.00244 0.90596 26 O 2 dxy Ryd( 3d) 0.00000 1.76876 27 O 2 dxz Ryd( 3d) 0.00224 2.07853 28 O 2 dyz Ryd( 3d) 0.00224 2.07853 29 O 2 dx2y2 Ryd( 3d) 0.00000 1.76876 30 O 2 dz2 Ryd( 3d) 0.00112 2.64291 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 0.50000 0.99996 2.48383 0.01621 3.50000 O 2 0.50000 0.99996 2.48383 0.01621 3.50000 ======================================================================= * Total * 1.00000 1.99992 4.96766 0.03242 7.00000 Natural Population -------------------------------------------------------- Core 1.99992 ( 99.9959% of 2) Valence 4.96766 ( 99.3532% of 5) Natural Minimal Basis 6.96758 ( 99.5368% of 7) Natural Rydberg Basis 0.03242 ( 0.4632% of 7) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 0.88)2p( 1.60)3S( 0.01)3d( 0.01) O 2 [core]2S( 0.88)2p( 1.60)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 6.99849 0.00151 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99992 ( 99.996% of 2) Valence Lewis 4.99857 ( 99.971% of 5) ================== ============================ Total Lewis 6.99849 ( 99.978% of 7) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 7) Rydberg non-Lewis 0.00151 ( 0.022% of 7) ================== ============================ Total non-Lewis 0.00151 ( 0.022% of 7) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) BD ( 1) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 24.56%)p 3.06( 75.21%)d 0.01( 0.22%) 0.0000 -0.4832 0.1105 -0.0016 0.0000 0.0000 0.0000 0.0000 0.8648 -0.0647 0.0000 0.0000 0.0000 0.0000 -0.0469 ( 50.00%) 0.7071* O 2 s( 24.56%)p 3.06( 75.21%)d 0.01( 0.22%) 0.0000 -0.4832 0.1105 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.8648 0.0647 0.0000 0.0000 0.0000 0.0000 -0.0469 2. (1.00000) BD ( 2) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.9976 0.0189 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0670 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* O 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.9976 0.0189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0670 0.0000 0.0000 0.0000 3. (1.00000) BD ( 3) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 0.0189 0.0000 0.0000 0.0000 0.0000 -0.0670 0.0000 0.0000 ( 50.00%) 0.7071* O 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 0.0189 0.0000 0.0000 0.0000 0.0000 0.0670 0.0000 0.0000 4. (0.99996) CR ( 1) O 1 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (0.99996) CR ( 1) O 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.99929) LP ( 1) O 1 s( 76.56%)p 0.31( 23.44%)d 0.00( 0.00%) -0.0001 0.8743 0.0357 0.0005 0.0000 0.0000 0.0000 0.0000 0.4841 0.0062 0.0000 0.0000 0.0000 0.0000 -0.0040 7. (0.99929) LP ( 1) O 2 s( 76.56%)p 0.31( 23.44%)d 0.00( 0.00%) -0.0001 0.8743 0.0357 0.0005 0.0000 0.0000 0.0000 0.0000 -0.4841 -0.0062 0.0000 0.0000 0.0000 0.0000 -0.0040 8. (0.00074) RY*( 1) O 1 s( 57.56%)p 0.74( 42.42%)d 0.00( 0.02%) 0.0000 0.0408 0.7574 -0.0147 0.0000 0.0000 0.0000 0.0000 -0.1212 -0.6400 0.0000 0.0000 0.0000 0.0000 0.0132 9. (0.00000) RY*( 2) O 1 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%) 10. (0.00000) RY*( 3) O 1 s( 0.00%)p 1.00(100.00%)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. (0.00001) RY*( 5) O 1 s( 41.29%)p 1.42( 58.71%)d 0.00( 0.00%) 13. (0.00000) RY*( 6) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) O 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 15. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 16. (0.00000) RY*( 9) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00001) RY*(10) O 1 s( 0.04%)p 4.97( 0.20%)d99.99( 99.76%) 18. (0.00074) RY*( 1) O 2 s( 57.56%)p 0.74( 42.42%)d 0.00( 0.02%) 0.0000 0.0408 0.7574 -0.0147 0.0000 0.0000 0.0000 0.0000 0.1212 0.6400 0.0000 0.0000 0.0000 0.0000 0.0132 19. (0.00000) RY*( 2) O 2 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%) 20. (0.00000) RY*( 3) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00001) RY*( 5) O 2 s( 41.29%)p 1.42( 58.71%)d 0.00( 0.00%) 23. (0.00000) RY*( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 25. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 26. (0.00000) RY*( 9) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00001) RY*(10) O 2 s( 0.04%)p 4.97( 0.20%)d99.99( 99.76%) 28. (0.00000) BD*( 1) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 24.56%)p 3.06( 75.21%)d 0.01( 0.22%) ( 50.00%) -0.7071* O 2 s( 24.56%)p 3.06( 75.21%)d 0.01( 0.22%) 29. (0.00000) BD*( 2) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) ( 50.00%) -0.7071* O 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 30. (0.00000) BD*( 3) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) ( 50.00%) -0.7071* O 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 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 ======================================================================================== 2. BD ( 2) O 1 - O 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) 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 / 18. RY*( 1) O 2 0.59 20.16 0.138 5. CR ( 1) O 2 / 8. RY*( 1) O 1 0.59 20.16 0.138 6. LP ( 1) O 1 / 18. RY*( 1) O 2 1.09 1.87 0.057 7. LP ( 1) O 2 / 8. RY*( 1) O 1 1.09 1.87 0.057 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 -1.18648 2. BD ( 2) O 1 - O 2 1.00000 -0.47682 3. BD ( 3) O 1 - O 2 1.00000 -0.47682 4. CR ( 1) O 1 0.99996 -19.11891 18(v) 5. CR ( 1) O 2 0.99996 -19.11891 8(v) 6. LP ( 1) O 1 0.99929 -0.83031 18(v) 7. LP ( 1) O 2 0.99929 -0.83031 8(v) 8. RY*( 1) O 1 0.00074 1.03622 9. RY*( 2) O 1 0.00000 3.25895 10. RY*( 3) O 1 0.00000 0.89364 11. RY*( 4) O 1 0.00000 0.89364 12. RY*( 5) O 1 0.00001 0.83326 13. RY*( 6) O 1 0.00000 1.76876 14. RY*( 7) O 1 0.00000 2.07571 15. RY*( 8) O 1 0.00000 2.07571 16. RY*( 9) O 1 0.00000 1.76876 17. RY*( 10) O 1 0.00001 2.63490 18. RY*( 1) O 2 0.00074 1.03622 19. RY*( 2) O 2 0.00000 3.25895 20. RY*( 3) O 2 0.00000 0.89364 21. RY*( 4) O 2 0.00000 0.89364 22. RY*( 5) O 2 0.00001 0.83326 23. RY*( 6) O 2 0.00000 1.76876 24. RY*( 7) O 2 0.00000 2.07571 25. RY*( 8) O 2 0.00000 2.07571 26. RY*( 9) O 2 0.00000 1.76876 27. RY*( 10) O 2 0.00001 2.63490 28. BD*( 1) O 1 - O 2 0.00000 0.50657 29. BD*( 2) O 1 - O 2 0.00000 -0.06800 30. BD*( 3) O 1 - O 2 0.00000 -0.06800 ------------------------------- Total Lewis 6.99849 ( 99.9785%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00151 ( 0.0215%) ------------------------------- Total unit 1 7.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 0.100992465 2 8 0.000000000 0.000000000 -0.100992465 ------------------------------------------------------------------- Cartesian Forces: Max 0.100992465 RMS 0.058308027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.100992465 RMS 0.100992465 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R1 1.26752 ITU= 0 Eigenvalues --- 1.26752 RFO step: Lambda=-7.99633281D-03 EMin= 1.26752312D+00 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05598696 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.42D-18 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.19511 0.10099 0.00000 0.07918 0.07918 2.27428 Item Value Threshold Converged? Maximum Force 0.100992 0.000450 NO RMS Force 0.100992 0.000300 NO Maximum Displacement 0.039589 0.001800 NO RMS Displacement 0.055987 0.001200 NO Predicted change in Energy=-4.023231D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.601749 2 8 0 0.000000 0.000000 -0.601749 --------------------------------------------------------------------- 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 0.601749 2 8 0 0.000000 0.000000 -0.601749 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 43.6288577 43.6288577 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 7 beta electrons nuclear repulsion energy 28.1407322186 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= 30 RedAO= T EigKep= 9.80D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jw7815\Desktop\1styearlabs\JWong_o2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) Beta Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0063 S= 1.0021 ExpMin= 2.70D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=995001. 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) = -150.319854160 A.U. after 9 cycles NFock= 9 Conv=0.79D-09 -V/T= 2.0079 = 0.0000 = 0.0000 = 1.0000 = 2.0065 S= 1.0022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0065, after 2.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 0.018073658 2 8 0.000000000 0.000000000 -0.018073658 ------------------------------------------------------------------- Cartesian Forces: Max 0.018073658 RMS 0.010434832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018073658 RMS 0.018073658 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.55D-03 DEPred=-4.02D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 7.92D-02 DXNew= 5.0454D-01 2.3753D-01 Trust test= 1.13D+00 RLast= 7.92D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 1.04725 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 1.04725 RFO step: Lambda= 0.00000000D+00 EMin= 1.04725190D+00 Quartic linear search produced a step of 0.26517. Iteration 1 RMS(Cart)= 0.01484608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.43D-19 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27428 0.01807 0.02100 0.00000 0.02100 2.29528 Item Value Threshold Converged? Maximum Force 0.018074 0.000450 NO RMS Force 0.018074 0.000300 NO Maximum Displacement 0.010498 0.001800 NO RMS Displacement 0.014846 0.001200 NO Predicted change in Energy=-1.486453D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.607305 2 8 0 0.000000 0.000000 -0.607305 --------------------------------------------------------------------- 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 0.607305 2 8 0 0.000000 0.000000 -0.607305 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 42.8343385 42.8343385 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 7 beta electrons nuclear repulsion energy 27.8833214147 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= 30 RedAO= T EigKep= 1.02D-02 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jw7815\Desktop\1styearlabs\JWong_o2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) Beta Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0065 S= 1.0022 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=995001. 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. SCF Done: E(UB3LYP) = -150.320040186 A.U. after 7 cycles NFock= 7 Conv=0.20D-08 -V/T= 2.0082 = 0.0000 = 0.0000 = 1.0000 = 2.0066 S= 1.0022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0066, after 2.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 -0.000114091 2 8 0.000000000 0.000000000 0.000114091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114091 RMS 0.000065870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000114091 RMS 0.000114091 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.86D-04 DEPred=-1.49D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-02 DXNew= 5.0454D-01 6.2987D-02 Trust test= 1.25D+00 RLast= 2.10D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.86627 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.86627 RFO step: Lambda= 0.00000000D+00 EMin= 8.66267664D-01 Quartic linear search produced a step of -0.00653. Iteration 1 RMS(Cart)= 0.00009690 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.20D-21 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29528 -0.00011 -0.00014 0.00000 -0.00014 2.29514 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.000069 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-7.500741D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2146 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.607305 2 8 0 0.000000 0.000000 -0.607305 --------------------------------------------------------------------- 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 0.607305 2 8 0 0.000000 0.000000 -0.607305 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 42.8343385 42.8343385 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Beta Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 3-SGG. Alpha occ. eigenvalues -- -19.31227 -19.31210 -1.30177 -0.83800 -0.55938 Alpha occ. eigenvalues -- -0.55938 -0.54741 -0.30818 -0.30818 Alpha virt. eigenvalues -- 0.19634 0.66954 0.70864 0.77676 0.77676 Alpha virt. eigenvalues -- 0.85640 0.89570 0.89570 1.27386 1.48634 Alpha virt. eigenvalues -- 1.48634 1.51351 1.51351 1.89292 1.89292 Alpha virt. eigenvalues -- 2.39855 2.53517 2.53517 2.79544 3.15409 Alpha virt. eigenvalues -- 3.48728 Beta occ. eigenvalues -- -19.28295 -19.28265 -1.24385 -0.74933 -0.50776 Beta occ. eigenvalues -- -0.45692 -0.45692 Beta virt. eigenvalues -- -0.11279 -0.11279 0.24057 0.68830 0.72644 Beta virt. eigenvalues -- 0.83245 0.83245 0.86825 0.95366 0.95366 Beta virt. eigenvalues -- 1.30132 1.51965 1.51965 1.56924 1.56924 Beta virt. eigenvalues -- 1.96453 1.96453 2.43470 2.57749 2.57749 Beta virt. eigenvalues -- 2.82088 3.19824 3.53190 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -19.31227 -19.31210 -1.30177 -0.83800 -0.55938 1 1 O 1S 0.70206 0.70188 -0.15314 -0.16721 0.00000 2 2S 0.01975 0.01853 0.36385 0.39825 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.47644 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00124 -0.00076 -0.17692 0.12819 0.00000 6 3S 0.00529 0.00993 0.22183 0.47341 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.25212 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00041 -0.00183 -0.04234 0.02779 0.00000 10 4XX -0.00518 -0.00588 -0.00394 0.00350 0.00000 11 4YY -0.00518 -0.00588 -0.00394 0.00350 0.00000 12 4ZZ -0.00563 -0.00506 0.02823 -0.02354 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03005 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.70206 -0.70188 -0.15314 0.16721 0.00000 17 2S 0.01975 -0.01853 0.36385 -0.39825 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.47644 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00124 -0.00076 0.17692 0.12819 0.00000 21 3S 0.00529 -0.00993 0.22183 -0.47341 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.25212 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00041 -0.00183 0.04234 0.02779 0.00000 25 4XX -0.00518 0.00588 -0.00394 -0.00350 0.00000 26 4YY -0.00518 0.00588 -0.00394 -0.00350 0.00000 27 4ZZ -0.00563 0.00506 0.02823 0.02354 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.03005 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (SGG)--O (PIG)--O (PIG)--O (SGU)--V Eigenvalues -- -0.55938 -0.54741 -0.30818 -0.30818 0.19634 1 1 O 1S 0.00000 -0.06023 0.00000 0.00000 -0.08830 2 2S 0.00000 0.11576 0.00000 0.00000 0.24234 3 2PX 0.00000 0.00000 0.00000 0.54515 0.00000 4 2PY 0.47644 0.00000 0.54515 0.00000 0.00000 5 2PZ 0.00000 0.47243 0.00000 0.00000 -0.52781 6 3S 0.00000 0.28137 0.00000 0.00000 1.01899 7 3PX 0.00000 0.00000 0.00000 0.37668 0.00000 8 3PY 0.25212 0.00000 0.37668 0.00000 0.00000 9 3PZ 0.00000 0.22003 0.00000 0.00000 -0.98646 10 4XX 0.00000 0.00327 0.00000 0.00000 0.01076 11 4YY 0.00000 0.00327 0.00000 0.00000 0.01076 12 4ZZ 0.00000 -0.03698 0.00000 0.00000 -0.00574 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00608 0.00000 15 4YZ -0.03005 0.00000 0.00608 0.00000 0.00000 16 2 O 1S 0.00000 -0.06023 0.00000 0.00000 0.08830 17 2S 0.00000 0.11576 0.00000 0.00000 -0.24234 18 2PX 0.00000 0.00000 0.00000 -0.54515 0.00000 19 2PY 0.47644 0.00000 -0.54515 0.00000 0.00000 20 2PZ 0.00000 -0.47243 0.00000 0.00000 -0.52781 21 3S 0.00000 0.28137 0.00000 0.00000 -1.01899 22 3PX 0.00000 0.00000 0.00000 -0.37668 0.00000 23 3PY 0.25212 0.00000 -0.37668 0.00000 0.00000 24 3PZ 0.00000 -0.22003 0.00000 0.00000 -0.98646 25 4XX 0.00000 0.00327 0.00000 0.00000 -0.01076 26 4YY 0.00000 0.00327 0.00000 0.00000 -0.01076 27 4ZZ 0.00000 -0.03698 0.00000 0.00000 0.00574 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00608 0.00000 30 4YZ 0.03005 0.00000 0.00608 0.00000 0.00000 11 12 13 14 15 (SGG)--V (SGU)--V (PIU)--V (PIU)--V (SGG)--V Eigenvalues -- 0.66954 0.70864 0.77676 0.77676 0.85640 1 1 O 1S -0.01637 0.00023 0.00000 0.00000 0.02151 2 2S -0.91823 -0.27905 0.00000 0.00000 0.05306 3 2PX 0.00000 0.00000 0.00000 0.64955 0.00000 4 2PY 0.00000 0.00000 0.64955 0.00000 0.00000 5 2PZ -0.11539 -0.53864 0.00000 0.00000 -0.53439 6 3S 1.39700 -0.59574 0.00000 0.00000 0.12134 7 3PX 0.00000 0.00000 0.00000 -0.63935 0.00000 8 3PY 0.00000 0.00000 -0.63935 0.00000 0.00000 9 3PZ 0.02600 1.43121 0.00000 0.00000 0.79528 10 4XX -0.26163 -0.05276 0.00000 0.00000 -0.05683 11 4YY -0.26163 -0.05276 0.00000 0.00000 -0.05683 12 4ZZ -0.35097 -0.36542 0.00000 0.00000 0.17584 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.06631 0.00000 15 4YZ 0.00000 0.00000 -0.06631 0.00000 0.00000 16 2 O 1S -0.01637 -0.00023 0.00000 0.00000 0.02151 17 2S -0.91823 0.27905 0.00000 0.00000 0.05306 18 2PX 0.00000 0.00000 0.00000 0.64955 0.00000 19 2PY 0.00000 0.00000 0.64955 0.00000 0.00000 20 2PZ 0.11539 -0.53864 0.00000 0.00000 0.53439 21 3S 1.39700 0.59574 0.00000 0.00000 0.12134 22 3PX 0.00000 0.00000 0.00000 -0.63935 0.00000 23 3PY 0.00000 0.00000 -0.63935 0.00000 0.00000 24 3PZ -0.02600 1.43121 0.00000 0.00000 -0.79528 25 4XX -0.26163 0.05276 0.00000 0.00000 -0.05683 26 4YY -0.26163 0.05276 0.00000 0.00000 -0.05683 27 4ZZ -0.35097 0.36542 0.00000 0.00000 0.17584 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.06631 0.00000 30 4YZ 0.00000 0.00000 0.06631 0.00000 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (SGU)--V (PIU)--V (PIU)--V Eigenvalues -- 0.89570 0.89570 1.27386 1.48634 1.48634 1 1 O 1S 0.00000 0.00000 -0.07033 0.00000 0.00000 2 2S 0.00000 0.00000 -1.26426 0.00000 0.00000 3 2PX 0.00000 -0.62397 0.00000 0.14693 0.00000 4 2PY -0.62397 0.00000 0.00000 0.00000 0.14693 5 2PZ 0.00000 0.00000 0.19979 0.00000 0.00000 6 3S 0.00000 0.00000 4.85123 0.00000 0.00000 7 3PX 0.00000 1.07101 0.00000 0.02309 0.00000 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2PX 0.00000 0.12444 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.12444 0.00000 0.00000 20 2PZ -0.03246 0.00000 0.00000 -0.10784 -0.00078 21 3S -0.08722 0.00000 0.00000 0.03667 -0.00164 22 3PX 0.00000 0.07863 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.07863 0.00000 0.00000 24 3PZ -0.03667 0.00000 0.00000 -0.05141 0.00003 25 4XX -0.00164 0.00000 0.00000 -0.00003 0.00007 26 4YY -0.00164 0.00000 0.00000 -0.00003 0.00007 27 4ZZ 0.00405 0.00000 0.00000 -0.00914 -0.00027 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01060 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01060 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00014 12 4ZZ -0.00017 0.00280 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00143 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00143 16 2 O 1S 0.00154 -0.00599 0.00000 0.00000 0.00000 17 2S -0.00240 0.01366 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.01678 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.01678 20 2PZ -0.00078 0.02128 0.00000 0.00000 0.00000 21 3S -0.00164 0.00405 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01060 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01060 24 3PZ 0.00003 0.00914 0.00000 0.00000 0.00000 25 4XX 0.00007 -0.00027 0.00000 0.00000 0.00000 26 4YY 0.00007 -0.00027 0.00000 0.00000 0.00000 27 4ZZ -0.00027 0.00246 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00143 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00143 16 17 18 19 20 16 2 O 1S 1.03989 17 2S -0.09523 0.27424 18 2PX 0.00000 0.00000 0.19695 19 2PY 0.00000 0.00000 0.00000 0.19695 20 2PZ 0.02559 -0.04064 0.00000 0.00000 0.26819 21 3S -0.12296 0.29501 0.00000 0.00000 -0.16477 22 3PX 0.00000 0.00000 0.12444 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.12444 0.00000 24 3PZ 0.01474 -0.02423 0.00000 0.00000 0.11949 25 4XX -0.00537 -0.00418 0.00000 0.00000 -0.00021 26 4YY -0.00537 -0.00418 0.00000 0.00000 -0.00021 27 4ZZ -0.00783 0.00416 0.00000 0.00000 0.02467 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01678 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01678 0.00000 21 22 23 24 25 21 3S 0.37636 22 3PX 0.00000 0.07863 23 3PY 0.00000 0.00000 0.07863 24 3PZ -0.07743 0.00000 0.00000 0.05501 25 4XX -0.00375 0.00000 0.00000 0.00019 0.00014 26 4YY -0.00375 0.00000 0.00000 0.00019 0.00014 27 4ZZ -0.00792 0.00000 0.00000 0.01017 -0.00017 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01060 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01060 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00014 27 4ZZ -0.00017 0.00280 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00143 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00143 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.08045 2 2S -0.04619 0.57936 3 2PX 0.00000 0.00000 0.72113 4 2PY 0.00000 0.00000 0.00000 0.72113 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.53911 6 3S -0.04054 0.45598 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.22564 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22564 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11760 10 4XX -0.00045 -0.00222 0.00000 0.00000 0.00000 11 4YY -0.00045 -0.00222 0.00000 0.00000 0.00000 12 4ZZ -0.00045 0.00031 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00003 0.00000 0.00000 -0.00041 17 2S 0.00003 -0.00218 0.00000 0.00000 0.01676 18 2PX 0.00000 0.00000 0.00526 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00526 0.00000 20 2PZ -0.00041 0.01676 0.00000 0.00000 0.09138 21 3S 0.00199 -0.03669 0.00000 0.00000 -0.01243 22 3PX 0.00000 0.00000 0.00624 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00624 0.00000 24 3PZ -0.00010 0.00411 0.00000 0.00000 0.04433 25 4XX 0.00000 -0.00026 0.00000 0.00000 -0.00019 26 4YY 0.00000 -0.00026 0.00000 0.00000 -0.00019 27 4ZZ -0.00075 0.01016 0.00000 0.00000 0.01517 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00603 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00603 0.00000 6 7 8 9 10 6 3S 0.72898 7 3PX 0.00000 0.28408 8 3PY 0.00000 0.00000 0.28408 9 3PZ 0.00000 0.00000 0.00000 0.10599 10 4XX -0.00149 0.00000 0.00000 0.00000 0.00024 11 4YY -0.00149 0.00000 0.00000 0.00000 0.00008 12 4ZZ -0.01628 0.00000 0.00000 0.00000 -0.00014 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00199 0.00000 0.00000 -0.00010 0.00000 17 2S -0.03669 0.00000 0.00000 0.00411 -0.00026 18 2PX 0.00000 0.00624 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00624 0.00000 0.00000 20 2PZ -0.01243 0.00000 0.00000 0.04433 -0.00019 21 3S -0.08988 0.00000 0.00000 -0.04454 -0.00078 22 3PX 0.00000 0.00015 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00015 0.00000 0.00000 24 3PZ -0.04454 0.00000 0.00000 0.02092 -0.00032 25 4XX -0.00078 0.00000 0.00000 -0.00032 0.00001 26 4YY -0.00078 0.00000 0.00000 -0.00032 0.00000 27 4ZZ 0.00459 0.00000 0.00000 0.00800 -0.00009 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00515 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00515 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00024 12 4ZZ -0.00014 0.00558 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00237 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00237 16 2 O 1S 0.00000 -0.00075 0.00000 0.00000 0.00000 17 2S -0.00026 0.01016 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00603 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00603 20 2PZ -0.00019 0.01517 0.00000 0.00000 0.00000 21 3S -0.00078 0.00459 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00515 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00515 24 3PZ -0.00032 0.00800 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00009 0.00000 0.00000 0.00000 26 4YY 0.00001 -0.00009 0.00000 0.00000 0.00000 27 4ZZ -0.00009 0.00204 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00090 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00090 16 17 18 19 20 16 2 O 1S 2.08045 17 2S -0.04619 0.57936 18 2PX 0.00000 0.00000 0.72113 19 2PY 0.00000 0.00000 0.00000 0.72113 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.53911 21 3S -0.04054 0.45598 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.22564 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.22564 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11760 25 4XX -0.00045 -0.00222 0.00000 0.00000 0.00000 26 4YY -0.00045 -0.00222 0.00000 0.00000 0.00000 27 4ZZ -0.00045 0.00031 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.72898 22 3PX 0.00000 0.28408 23 3PY 0.00000 0.00000 0.28408 24 3PZ 0.00000 0.00000 0.00000 0.10599 25 4XX -0.00149 0.00000 0.00000 0.00000 0.00024 26 4YY -0.00149 0.00000 0.00000 0.00000 0.00008 27 4ZZ -0.01628 0.00000 0.00000 0.00000 -0.00014 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00024 27 4ZZ -0.00014 0.00558 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00237 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00237 Gross orbital populations: Total Alpha Beta Spin 1 1 O 1S 1.99314 0.99647 0.99667 -0.00020 2 2S 0.97671 0.50374 0.47297 0.03078 3 2PX 0.96430 0.67402 0.29028 0.38374 4 2PY 0.96430 0.67402 0.29028 0.38374 5 2PZ 0.81114 0.40592 0.40522 0.00070 6 3S 0.94665 0.46266 0.48399 -0.02132 7 3PX 0.52126 0.31913 0.20213 0.11701 8 3PY 0.52126 0.31913 0.20213 0.11701 9 3PZ 0.25566 0.12176 0.13390 -0.01215 10 4XX -0.00560 -0.00002 -0.00558 0.00556 11 4YY -0.00560 -0.00002 -0.00558 0.00556 12 4ZZ 0.02791 0.00949 0.01841 -0.00892 13 4XY 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.01444 0.00685 0.00760 -0.00075 15 4YZ 0.01444 0.00685 0.00760 -0.00075 16 2 O 1S 1.99314 0.99647 0.99667 -0.00020 17 2S 0.97671 0.50374 0.47297 0.03078 18 2PX 0.96430 0.67402 0.29028 0.38374 19 2PY 0.96430 0.67402 0.29028 0.38374 20 2PZ 0.81114 0.40592 0.40522 0.00070 21 3S 0.94665 0.46266 0.48399 -0.02132 22 3PX 0.52126 0.31913 0.20213 0.11701 23 3PY 0.52126 0.31913 0.20213 0.11701 24 3PZ 0.25566 0.12176 0.13390 -0.01215 25 4XX -0.00560 -0.00002 -0.00558 0.00556 26 4YY -0.00560 -0.00002 -0.00558 0.00556 27 4ZZ 0.02791 0.00949 0.01841 -0.00892 28 4XY 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.01444 0.00685 0.00760 -0.00075 30 4YZ 0.01444 0.00685 0.00760 -0.00075 Condensed to atoms (all electrons): 1 2 1 O 7.881493 0.118507 2 O 0.118507 7.881493 Atomic-Atomic Spin Densities. 1 2 1 O 1.326241 -0.326241 2 O -0.326241 1.326241 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): = 43.2802 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= -9.8035 YY= -9.8035 ZZ= -10.2620 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1528 YY= 0.1528 ZZ= -0.3057 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= -6.4119 YYYY= -6.4119 ZZZZ= -27.7464 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1373 XXZZ= -5.9171 YYZZ= -5.9171 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.788332141473D+01 E-N=-4.105964708051D+02 KE= 1.490970618081D+02 Symmetry AG KE= 6.922165828913D+01 Symmetry B1G KE= 1.782209628245D-34 Symmetry B2G KE= 3.040398151243D+00 Symmetry B3G KE= 3.040398151243D+00 Symmetry AU KE= 4.036478090446D-34 Symmetry B1U KE= 6.473550598684D+01 Symmetry B2U KE= 4.529550614816D+00 Symmetry B3U KE= 4.529550614816D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -19.312273 29.022330 2 (SGU)--O -19.312097 29.018512 3 (SGG)--O -1.301768 2.905885 4 (SGU)--O -0.838002 3.400985 5 (PIU)--O -0.559378 2.368449 6 (PIU)--O -0.559378 2.368449 7 (SGG)--O -0.547408 2.734645 8 (PIG)--O -0.308176 3.040398 9 (PIG)--O -0.308176 3.040398 10 (SGU)--V 0.196338 3.894468 11 (SGG)--V 0.669544 1.862704 12 (SGU)--V 0.708636 2.842112 13 (PIU)--V 0.776762 3.270209 14 (PIU)--V 0.776762 3.270209 15 (SGG)--V 0.856401 2.608019 16 (PIG)--V 0.895704 3.118920 17 (PIG)--V 0.895704 3.118920 18 (SGU)--V 1.273857 2.398789 19 (PIU)--V 1.486343 2.797386 20 (PIU)--V 1.486343 2.797386 21 (DLTG)--V 1.513506 2.617275 22 (DLTG)--V 1.513506 2.617275 23 (DLTU)--V 1.892920 3.033299 24 (DLTU)--V 1.892920 3.033299 25 (SGG)--V 2.398553 4.344046 26 (PIG)--V 2.535171 3.751684 27 (PIG)--V 2.535171 3.751684 28 (SGU)--V 2.795441 4.891842 29 (SGG)--V 3.154085 9.293473 30 (SGU)--V 3.487279 9.739085 Orbital energies and kinetic energies (beta): 1 2 1 (SGG)--O -19.282953 29.055460 2 (SGU)--O -19.282654 29.052998 3 (SGG)--O -1.243853 2.817449 4 (SGU)--O -0.749335 3.263010 5 (SGG)--O -0.507755 2.685889 6 (PIU)--O -0.456924 2.161102 7 (PIU)--O -0.456924 2.161102 8 (PIG)--V -0.112788 2.799909 9 (PIG)--V -0.112788 2.799909 10 (SGU)--V 0.240575 3.864428 11 (SGG)--V 0.688304 1.847538 12 (SGU)--V 0.726442 2.917484 13 (PIU)--V 0.832445 3.450067 14 (PIU)--V 0.832445 3.450067 15 (SGG)--V 0.868247 2.681433 16 (PIG)--V 0.953662 3.357563 17 (PIG)--V 0.953662 3.357563 18 (SGU)--V 1.301322 2.419877 19 (PIU)--V 1.519646 2.824876 20 (PIU)--V 1.519646 2.824876 21 (DLTG)--V 1.569242 2.617275 22 (DLTG)--V 1.569242 2.617275 23 (DLTU)--V 1.964528 3.033299 24 (DLTU)--V 1.964528 3.033299 25 (SGG)--V 2.434699 4.335267 26 (PIG)--V 2.577494 3.753529 27 (PIG)--V 2.577494 3.753529 28 (SGU)--V 2.820880 4.909570 29 (SGG)--V 3.198239 9.348063 30 (SGU)--V 3.531899 9.758424 Total kinetic energy from orbitals= 1.490970618081D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 O(17) 0.13948 -42.27683 -15.08542 -14.10203 2 O(17) 0.13948 -42.27683 -15.08542 -14.10203 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 1.156582 1.156582 -2.313163 2 Atom 1.156582 1.156582 -2.313163 -------------------------------------------------------- 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 -2.3132 167.379 59.725 55.832 0.0000 0.0000 1.0000 1 O(17) Bbb 1.1566 -83.689 -29.862 -27.916 -0.0034 1.0000 0.0000 Bcc 1.1566 -83.689 -29.862 -27.916 1.0000 0.0034 0.0000 Baa -2.3132 167.379 59.725 55.832 0.0000 0.0000 1.0000 2 O(17) Bbb 1.1566 -83.689 -29.862 -27.916 0.0000 1.0000 0.0000 Bcc 1.1566 -83.689 -29.862 -27.916 1.0000 0.0000 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 Analyzing the SCF density Job title: o2 opt Storage needed: 2904 in NPA, 3709 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 O 1 S Cor( 1S) 1.99993 2 O 1 S Val( 2S) 1.80632 3 O 1 S Ryd( 3S) 0.01260 4 O 1 S Ryd( 4S) 0.00001 5 O 1 px Val( 2p) 1.49500 6 O 1 px Ryd( 3p) 0.00185 7 O 1 py Val( 2p) 1.49500 8 O 1 py Ryd( 3p) 0.00185 9 O 1 pz Val( 2p) 1.17490 10 O 1 pz Ryd( 3p) 0.00398 11 O 1 dxy Ryd( 3d) 0.00000 12 O 1 dxz Ryd( 3d) 0.00315 13 O 1 dyz Ryd( 3d) 0.00315 14 O 1 dx2y2 Ryd( 3d) 0.00000 15 O 1 dz2 Ryd( 3d) 0.00226 16 O 2 S Cor( 1S) 1.99993 17 O 2 S Val( 2S) 1.80632 18 O 2 S Ryd( 3S) 0.01260 19 O 2 S Ryd( 4S) 0.00001 20 O 2 px Val( 2p) 1.49500 21 O 2 px Ryd( 3p) 0.00185 22 O 2 py Val( 2p) 1.49500 23 O 2 py Ryd( 3p) 0.00185 24 O 2 pz Val( 2p) 1.17490 25 O 2 pz Ryd( 3p) 0.00398 26 O 2 dxy Ryd( 3d) 0.00000 27 O 2 dxz Ryd( 3d) 0.00315 28 O 2 dyz Ryd( 3d) 0.00315 29 O 2 dx2y2 Ryd( 3d) 0.00000 30 O 2 dz2 Ryd( 3d) 0.00226 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 0.00000 1.99993 5.97121 0.02885 8.00000 O 2 0.00000 1.99993 5.97121 0.02885 8.00000 ======================================================================= * Total * 0.00000 3.99987 11.94242 0.05771 16.00000 Natural Population -------------------------------------------------------- Core 3.99987 ( 99.9967% of 4) Valence 11.94242 ( 99.5202% of 12) Natural Minimal Basis 15.94229 ( 99.6393% of 16) Natural Rydberg Basis 0.05771 ( 0.3607% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.81)2p( 4.16)3S( 0.01)3p( 0.01)3d( 0.01) O 2 [core]2S( 1.81)2p( 4.16)3S( 0.01)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) 0.99997 -19.16763 2 O 1 S Val( 2S) 0.90945 -1.02148 3 O 1 S Ryd( 3S) 0.00617 0.96104 4 O 1 S Ryd( 4S) 0.00000 3.20251 5 O 1 px Val( 2p) 0.99721 -0.42943 6 O 1 px Ryd( 3p) 0.00156 0.83861 7 O 1 py Val( 2p) 0.99721 -0.42943 8 O 1 py Ryd( 3p) 0.00156 0.83861 9 O 1 pz Val( 2p) 0.58126 -0.32014 10 O 1 pz Ryd( 3p) 0.00208 0.90587 11 O 1 dxy Ryd( 3d) 0.00000 1.70321 12 O 1 dxz Ryd( 3d) 0.00123 2.00403 13 O 1 dyz Ryd( 3d) 0.00123 2.00403 14 O 1 dx2y2 Ryd( 3d) 0.00000 1.70321 15 O 1 dz2 Ryd( 3d) 0.00106 2.55412 16 O 2 S Cor( 1S) 0.99997 -19.16763 17 O 2 S Val( 2S) 0.90945 -1.02148 18 O 2 S Ryd( 3S) 0.00617 0.96104 19 O 2 S Ryd( 4S) 0.00000 3.20251 20 O 2 px Val( 2p) 0.99721 -0.42943 21 O 2 px Ryd( 3p) 0.00156 0.83861 22 O 2 py Val( 2p) 0.99721 -0.42943 23 O 2 py Ryd( 3p) 0.00156 0.83861 24 O 2 pz Val( 2p) 0.58126 -0.32014 25 O 2 pz Ryd( 3p) 0.00208 0.90587 26 O 2 dxy Ryd( 3d) 0.00000 1.70321 27 O 2 dxz Ryd( 3d) 0.00123 2.00403 28 O 2 dyz Ryd( 3d) 0.00123 2.00403 29 O 2 dx2y2 Ryd( 3d) 0.00000 1.70321 30 O 2 dz2 Ryd( 3d) 0.00106 2.55412 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -0.50000 0.99997 3.48513 0.01490 4.50000 O 2 -0.50000 0.99997 3.48513 0.01490 4.50000 ======================================================================= * Total * -1.00000 1.99993 6.97027 0.02980 9.00000 Natural Population -------------------------------------------------------- Core 1.99993 ( 99.9966% of 2) Valence 6.97027 ( 99.5753% of 7) Natural Minimal Basis 8.97020 ( 99.6689% of 9) Natural Rydberg Basis 0.02980 ( 0.3311% of 9) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 0.91)2p( 2.58)3S( 0.01)3p( 0.01) O 2 [core]2S( 0.91)2p( 2.58)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 8.99114 0.00886 2 1 0 6 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99993 ( 99.997% of 2) Valence Lewis 6.99121 ( 99.874% of 7) ================== ============================ Total Lewis 8.99114 ( 99.902% of 9) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 9) Rydberg non-Lewis 0.00886 ( 0.098% of 9) ================== ============================ Total non-Lewis 0.00886 ( 0.098% of 9) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) BD ( 1) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 18.97%)p 4.26( 80.85%)d 0.01( 0.19%) 0.0000 -0.4222 0.1069 0.0018 0.0000 0.0000 0.0000 0.0000 0.8970 -0.0624 0.0000 0.0000 0.0000 0.0000 -0.0431 ( 50.00%) 0.7071* O 2 s( 18.97%)p 4.26( 80.85%)d 0.01( 0.19%) 0.0000 -0.4222 0.1069 0.0018 0.0000 0.0000 0.0000 0.0000 -0.8970 0.0624 0.0000 0.0000 0.0000 0.0000 -0.0431 2. (0.99997) 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 3. (0.99997) 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 4. (0.99985) LP ( 1) O 1 s( 82.09%)p 0.22( 17.90%)d 0.00( 0.01%) 0.0000 0.9058 0.0198 -0.0007 0.0000 0.0000 0.0000 0.0000 0.4231 -0.0046 0.0000 0.0000 0.0000 0.0000 -0.0116 5. (0.99788) 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 0.9997 0.0141 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0216 0.0000 0.0000 0.0000 6. (0.99788) 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 0.9997 0.0141 0.0000 0.0000 0.0000 0.0000 -0.0216 0.0000 0.0000 7. (0.99985) LP ( 1) O 2 s( 82.09%)p 0.22( 17.90%)d 0.00( 0.01%) 0.0000 0.9058 0.0198 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.4231 0.0046 0.0000 0.0000 0.0000 0.0000 -0.0116 8. (0.99788) 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 0.9997 0.0141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0216 0.0000 0.0000 0.0000 9. (0.99788) 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 0.9997 0.0141 0.0000 0.0000 0.0000 0.0000 0.0216 0.0000 0.0000 10. (0.00212) RY*( 1) O 1 s( 0.00%)p 1.00( 64.07%)d 0.56( 35.93%) 0.0000 0.0000 0.0000 0.0000 0.0017 0.8005 0.0000 0.0000 0.0000 0.0000 0.0000 0.5994 0.0000 0.0000 0.0000 11. (0.00212) RY*( 2) O 1 s( 0.00%)p 1.00( 64.07%)d 0.56( 35.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0017 0.8005 0.0000 0.0000 0.0000 0.0000 0.5994 0.0000 0.0000 12. (0.00018) RY*( 3) O 1 s( 33.68%)p 1.96( 66.07%)d 0.01( 0.25%) 0.0000 0.0341 0.5706 -0.1004 0.0000 0.0000 0.0000 0.0000 -0.1102 -0.8054 0.0000 0.0000 0.0000 0.0000 -0.0498 13. (0.00000) RY*( 4) O 1 s( 99.32%)p 0.01( 0.68%)d 0.00( 0.00%) 14. (0.00000) RY*( 5) O 1 s( 65.82%)p 0.52( 34.18%)d 0.00( 0.00%) 15. (0.00000) RY*( 6) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY*( 7) O 1 s( 0.00%)p 1.00( 35.97%)d 1.78( 64.03%) 17. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00( 35.97%)d 1.78( 64.03%) 18. (0.00000) RY*( 9) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(10) O 1 s( 0.13%)p 2.54( 0.32%)d99.99( 99.55%) 20. (0.00212) RY*( 1) O 2 s( 0.00%)p 1.00( 64.07%)d 0.56( 35.93%) 0.0000 0.0000 0.0000 0.0000 0.0017 0.8005 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5994 0.0000 0.0000 0.0000 21. (0.00212) RY*( 2) O 2 s( 0.00%)p 1.00( 64.07%)d 0.56( 35.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0017 0.8005 0.0000 0.0000 0.0000 0.0000 -0.5994 0.0000 0.0000 22. (0.00018) RY*( 3) O 2 s( 33.68%)p 1.96( 66.07%)d 0.01( 0.25%) 0.0000 0.0341 0.5706 -0.1004 0.0000 0.0000 0.0000 0.0000 0.1102 0.8054 0.0000 0.0000 0.0000 0.0000 -0.0498 23. (0.00000) RY*( 4) O 2 s( 99.32%)p 0.01( 0.68%)d 0.00( 0.00%) 24. (0.00000) RY*( 5) O 2 s( 65.82%)p 0.52( 34.18%)d 0.00( 0.00%) 25. (0.00000) RY*( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 35.97%)d 1.78( 64.03%) 27. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 35.97%)d 1.78( 64.03%) 28. (0.00000) RY*( 9) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 29. (0.00000) RY*(10) O 2 s( 0.13%)p 2.54( 0.32%)d99.99( 99.55%) 30. (0.00000) BD*( 1) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 18.97%)p 4.26( 80.85%)d 0.01( 0.19%) ( 50.00%) -0.7071* O 2 s( 18.97%)p 4.26( 80.85%)d 0.01( 0.19%) 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 / 22. RY*( 3) O 2 0.48 20.23 0.125 3. CR ( 1) O 2 / 12. RY*( 3) O 1 0.48 20.23 0.125 4. LP ( 1) O 1 / 22. RY*( 3) O 2 0.33 2.01 0.032 5. LP ( 2) O 1 / 20. RY*( 1) O 2 2.21 1.65 0.076 6. LP ( 3) O 1 / 21. RY*( 2) O 2 2.21 1.65 0.076 7. LP ( 1) O 2 / 12. RY*( 3) O 1 0.33 2.01 0.032 8. LP ( 2) O 2 / 10. RY*( 1) O 1 2.21 1.65 0.076 9. LP ( 3) O 2 / 11. RY*( 2) O 1 2.21 1.65 0.076 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 -1.08621 2. CR ( 1) O 1 0.99997 -19.16772 22(v) 3. CR ( 1) O 2 0.99997 -19.16772 12(v) 4. LP ( 1) O 1 0.99985 -0.94378 22(v) 5. LP ( 2) O 1 0.99788 -0.43026 20(v) 6. LP ( 3) O 1 0.99788 -0.43026 21(v) 7. LP ( 1) O 2 0.99985 -0.94378 12(v) 8. LP ( 2) O 2 0.99788 -0.43026 10(v) 9. LP ( 3) O 2 0.99788 -0.43026 11(v) 10. RY*( 1) O 1 0.00212 1.21777 11. RY*( 2) O 1 0.00212 1.21777 12. RY*( 3) O 1 0.00018 1.06385 13. RY*( 4) O 1 0.00000 3.14882 14. RY*( 5) O 1 0.00000 0.82236 15. RY*( 6) O 1 0.00000 1.70321 16. RY*( 7) O 1 0.00000 1.62571 17. RY*( 8) O 1 0.00000 1.62571 18. RY*( 9) O 1 0.00000 1.70321 19. RY*( 10) O 1 0.00000 2.56258 20. RY*( 1) O 2 0.00212 1.21777 21. RY*( 2) O 2 0.00212 1.21777 22. RY*( 3) O 2 0.00018 1.06385 23. RY*( 4) O 2 0.00000 3.14882 24. RY*( 5) O 2 0.00000 0.82236 25. RY*( 6) O 2 0.00000 1.70321 26. RY*( 7) O 2 0.00000 1.62571 27. RY*( 8) O 2 0.00000 1.62571 28. RY*( 9) O 2 0.00000 1.70321 29. RY*( 10) O 2 0.00000 2.56258 30. BD*( 1) O 1 - O 2 0.00000 0.34260 ------------------------------- Total Lewis 8.99114 ( 99.9016%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00886 ( 0.0984%) ------------------------------- 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) 0.99997 -19.14078 2 O 1 S Val( 2S) 0.89687 -0.92912 3 O 1 S Ryd( 3S) 0.00643 0.98659 4 O 1 S Ryd( 4S) 0.00000 3.24349 5 O 1 px Val( 2p) 0.49779 -0.27466 6 O 1 px Ryd( 3p) 0.00029 0.89214 7 O 1 py Val( 2p) 0.49779 -0.27466 8 O 1 py Ryd( 3p) 0.00029 0.89214 9 O 1 pz Val( 2p) 0.59364 -0.29131 10 O 1 pz Ryd( 3p) 0.00190 0.91875 11 O 1 dxy Ryd( 3d) 0.00000 1.76688 12 O 1 dxz Ryd( 3d) 0.00192 2.03929 13 O 1 dyz Ryd( 3d) 0.00192 2.03929 14 O 1 dx2y2 Ryd( 3d) 0.00000 1.76688 15 O 1 dz2 Ryd( 3d) 0.00119 2.58441 16 O 2 S Cor( 1S) 0.99997 -19.14078 17 O 2 S Val( 2S) 0.89687 -0.92912 18 O 2 S Ryd( 3S) 0.00643 0.98659 19 O 2 S Ryd( 4S) 0.00000 3.24349 20 O 2 px Val( 2p) 0.49779 -0.27466 21 O 2 px Ryd( 3p) 0.00029 0.89214 22 O 2 py Val( 2p) 0.49779 -0.27466 23 O 2 py Ryd( 3p) 0.00029 0.89214 24 O 2 pz Val( 2p) 0.59364 -0.29131 25 O 2 pz Ryd( 3p) 0.00190 0.91875 26 O 2 dxy Ryd( 3d) 0.00000 1.76688 27 O 2 dxz Ryd( 3d) 0.00192 2.03929 28 O 2 dyz Ryd( 3d) 0.00192 2.03929 29 O 2 dx2y2 Ryd( 3d) 0.00000 1.76688 30 O 2 dz2 Ryd( 3d) 0.00119 2.58441 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 0.50000 0.99997 2.48608 0.01395 3.50000 O 2 0.50000 0.99997 2.48608 0.01395 3.50000 ======================================================================= * Total * 1.00000 1.99994 4.97216 0.02791 7.00000 Natural Population -------------------------------------------------------- Core 1.99994 ( 99.9969% of 2) Valence 4.97216 ( 99.4431% of 5) Natural Minimal Basis 6.97209 ( 99.6013% of 7) Natural Rydberg Basis 0.02791 ( 0.3987% of 7) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 0.90)2p( 1.59)3S( 0.01)3d( 0.01) O 2 [core]2S( 0.90)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 6.99908 0.00092 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99994 ( 99.997% of 2) Valence Lewis 4.99914 ( 99.983% of 5) ================== ============================ Total Lewis 6.99908 ( 99.987% of 7) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 7) Rydberg non-Lewis 0.00092 ( 0.013% of 7) ================== ============================ Total non-Lewis 0.00092 ( 0.013% of 7) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) BD ( 1) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 21.26%)p 3.69( 78.51%)d 0.01( 0.24%) 0.0000 -0.4495 0.1025 -0.0016 0.0000 0.0000 0.0000 0.0000 0.8842 -0.0572 0.0000 0.0000 0.0000 0.0000 -0.0486 ( 50.00%) 0.7071* O 2 s( 21.26%)p 3.69( 78.51%)d 0.01( 0.24%) 0.0000 -0.4495 0.1025 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.8842 0.0572 0.0000 0.0000 0.0000 0.0000 -0.0486 2. (1.00000) BD ( 2) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.9978 0.0242 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0620 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* O 2 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.9978 0.0242 0.0000 0.0000 0.0000 0.0000 0.0000 0.0620 0.0000 0.0000 0.0000 3. (1.00000) BD ( 3) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 0.0242 0.0000 0.0000 0.0000 0.0000 -0.0620 0.0000 0.0000 ( 50.00%) 0.7071* O 2 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 0.0242 0.0000 0.0000 0.0000 0.0000 0.0620 0.0000 0.0000 4. (0.99997) 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 5. (0.99997) 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 6. (0.99957) LP ( 1) O 1 s( 79.71%)p 0.25( 20.29%)d 0.00( 0.00%) 0.0000 0.8923 0.0310 0.0007 0.0000 0.0000 0.0000 0.0000 0.4504 0.0064 0.0000 0.0000 0.0000 0.0000 -0.0021 7. (0.99957) LP ( 1) O 2 s( 79.71%)p 0.25( 20.29%)d 0.00( 0.00%) 0.0000 0.8923 0.0310 0.0007 0.0000 0.0000 0.0000 0.0000 -0.4504 -0.0064 0.0000 0.0000 0.0000 0.0000 -0.0021 8. (0.00045) RY*( 1) O 1 s( 50.02%)p 1.00( 49.84%)d 0.00( 0.14%) 0.0000 0.0347 0.7054 -0.0369 0.0000 0.0000 0.0000 0.0000 -0.1072 -0.6978 0.0000 0.0000 0.0000 0.0000 0.0380 9. (0.00000) RY*( 2) O 1 s( 99.93%)p 0.00( 0.07%)d 0.00( 0.00%) 10. (0.00000) RY*( 3) O 1 s( 0.00%)p 1.00(100.00%)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( 48.99%)p 1.04( 51.01%)d 0.00( 0.00%) 13. (0.00000) RY*( 6) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) O 1 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 15. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 16. (0.00000) RY*( 9) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00001) RY*(10) O 1 s( 0.09%)p 3.36( 0.29%)d99.99( 99.62%) 18. (0.00045) RY*( 1) O 2 s( 50.02%)p 1.00( 49.84%)d 0.00( 0.14%) 0.0000 0.0347 0.7054 -0.0369 0.0000 0.0000 0.0000 0.0000 0.1072 0.6978 0.0000 0.0000 0.0000 0.0000 0.0380 19. (0.00000) RY*( 2) O 2 s( 99.93%)p 0.00( 0.07%)d 0.00( 0.00%) 20. (0.00000) RY*( 3) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) O 2 s( 48.99%)p 1.04( 51.01%)d 0.00( 0.00%) 23. (0.00000) RY*( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 25. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 26. (0.00000) RY*( 9) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00001) RY*(10) O 2 s( 0.09%)p 3.36( 0.29%)d99.99( 99.62%) 28. (0.00000) BD*( 1) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 21.26%)p 3.69( 78.51%)d 0.01( 0.24%) ( 50.00%) -0.7071* O 2 s( 21.26%)p 3.69( 78.51%)d 0.01( 0.24%) 29. (0.00000) BD*( 2) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) ( 50.00%) -0.7071* O 2 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 30. (0.00000) BD*( 3) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) ( 50.00%) -0.7071* O 2 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 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 ======================================================================================== 2. BD ( 2) O 1 - O 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) 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 / 18. RY*( 1) O 2 0.43 20.22 0.118 5. CR ( 1) O 2 / 8. RY*( 1) O 1 0.43 20.22 0.118 6. LP ( 1) O 1 / 18. RY*( 1) O 2 0.69 1.92 0.046 7. LP ( 1) O 2 / 8. RY*( 1) O 1 0.69 1.92 0.046 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 -1.08315 2. BD ( 2) O 1 - O 2 1.00000 -0.45692 3. BD ( 3) O 1 - O 2 1.00000 -0.45692 4. CR ( 1) O 1 0.99997 -19.14091 18(v) 5. CR ( 1) O 2 0.99997 -19.14091 8(v) 6. LP ( 1) O 1 0.99957 -0.84908 18(v) 7. LP ( 1) O 2 0.99957 -0.84908 8(v) 8. RY*( 1) O 1 0.00045 1.07527 9. RY*( 2) O 1 0.00000 3.23157 10. RY*( 3) O 1 0.00000 0.89491 11. RY*( 4) O 1 0.00000 0.89491 12. RY*( 5) O 1 0.00000 0.83344 13. RY*( 6) O 1 0.00000 1.76688 14. RY*( 7) O 1 0.00000 2.03695 15. RY*( 8) O 1 0.00000 2.03695 16. RY*( 9) O 1 0.00000 1.76688 17. RY*( 10) O 1 0.00001 2.56717 18. RY*( 1) O 2 0.00045 1.07527 19. RY*( 2) O 2 0.00000 3.23157 20. RY*( 3) O 2 0.00000 0.89491 21. RY*( 4) O 2 0.00000 0.89491 22. RY*( 5) O 2 0.00000 0.83344 23. RY*( 6) O 2 0.00000 1.76688 24. RY*( 7) O 2 0.00000 2.03695 25. RY*( 8) O 2 0.00000 2.03695 26. RY*( 9) O 2 0.00000 1.76688 27. RY*( 10) O 2 0.00001 2.56717 28. BD*( 1) O 1 - O 2 0.00000 0.39227 29. BD*( 2) O 1 - O 2 0.00000 -0.09326 30. BD*( 3) O 1 - O 2 0.00000 -0.09326 ------------------------------- Total Lewis 6.99908 ( 99.9869%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00092 ( 0.0131%) ------------------------------- Total unit 1 7.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-149|FOpt|UB3LYP|6-31G(d,p)|O2(3)|JW7815|25- Feb-2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine pop=(full,nbo)||o2 opt||0,3|O,0.,0.,0.6073046472|O,0.,0.,- 0.6073046472||Version=EM64W-G09RevD.01|State=3-SGG|HF=-150.3200402|S2= 2.006605|S2-1=0.|S2A=2.000023|RMSD=1.991e-009|RMSF=6.587e-005|Dipole=0 .,0.,0.|Quadrupole=0.1136273,0.1136273,-0.2272546,0.,0.,0.|PG=D*H [C*( O1.O1)]||@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 25 14:25:43 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jw7815\Desktop\1styearlabs\JWong_o2_optf_pop.chk" ------ o2 opt ------ Charge = 0 Multiplicity = 3 Redundant internal coordinates found in file. O,0,0.,0.,0.6073046472 O,0,0.,0.,-0.6073046472 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2146 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.607305 2 8 0 0.000000 0.000000 -0.607305 --------------------------------------------------------------------- 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 0.607305 2 8 0 0.000000 0.000000 -0.607305 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 42.8343385 42.8343385 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 7 beta electrons nuclear repulsion energy 27.8833214147 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= 30 RedAO= T EigKep= 1.02D-02 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jw7815\Desktop\1styearlabs\JWong_o2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Beta Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0066 S= 1.0022 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=995001. 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. SCF Done: E(UB3LYP) = -150.320040186 A.U. after 1 cycles NFock= 1 Conv=0.11D-09 -V/T= 2.0082 = 0.0000 = 0.0000 = 1.0000 = 2.0066 S= 1.0022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0066, after 2.0000 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 9 NBE= 7 NFC= 0 NFV= 0 NROrb= 30 NOA= 9 NOB= 7 NVA= 21 NVB= 23 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=971200. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 5.83D-15 1.67D-08 XBig12= 2.75D+01 3.34D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 5.83D-15 1.67D-08 XBig12= 1.51D+01 1.44D+00. 6 vectors produced by pass 2 Test12= 5.83D-15 1.67D-08 XBig12= 8.12D-01 4.70D-01. 6 vectors produced by pass 3 Test12= 5.83D-15 1.67D-08 XBig12= 2.34D-02 5.88D-02. 6 vectors produced by pass 4 Test12= 5.83D-15 1.67D-08 XBig12= 3.18D-04 9.58D-03. 6 vectors produced by pass 5 Test12= 5.83D-15 1.67D-08 XBig12= 8.95D-06 2.07D-03. 6 vectors produced by pass 6 Test12= 5.83D-15 1.67D-08 XBig12= 2.11D-08 6.61D-05. 2 vectors produced by pass 7 Test12= 5.83D-15 1.67D-08 XBig12= 4.03D-11 2.82D-06. 1 vectors produced by pass 8 Test12= 5.83D-15 1.67D-08 XBig12= 1.39D-13 1.35D-07. InvSVY: IOpt=1 It= 1 EMax= 5.55D-17 Solved reduced A of dimension 45 with 6 vectors. Isotropic polarizability for W= 0.000000 6.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Beta Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 3-SGG. Alpha occ. eigenvalues -- -19.31227 -19.31210 -1.30177 -0.83800 -0.55938 Alpha occ. eigenvalues -- -0.55938 -0.54741 -0.30818 -0.30818 Alpha virt. eigenvalues -- 0.19634 0.66954 0.70864 0.77676 0.77676 Alpha virt. eigenvalues -- 0.85640 0.89570 0.89570 1.27386 1.48634 Alpha virt. eigenvalues -- 1.48634 1.51351 1.51351 1.89292 1.89292 Alpha virt. eigenvalues -- 2.39855 2.53517 2.53517 2.79544 3.15409 Alpha virt. eigenvalues -- 3.48728 Beta occ. eigenvalues -- -19.28295 -19.28265 -1.24385 -0.74933 -0.50776 Beta occ. eigenvalues -- -0.45692 -0.45692 Beta virt. eigenvalues -- -0.11279 -0.11279 0.24057 0.68830 0.72644 Beta virt. eigenvalues -- 0.83245 0.83245 0.86825 0.95366 0.95366 Beta virt. eigenvalues -- 1.30132 1.51965 1.51965 1.56924 1.56924 Beta virt. eigenvalues -- 1.96453 1.96453 2.43470 2.57749 2.57749 Beta virt. eigenvalues -- 2.82088 3.19824 3.53190 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -19.31227 -19.31210 -1.30177 -0.83800 -0.55938 1 1 O 1S 0.70206 0.70188 -0.15314 -0.16721 0.00000 2 2S 0.01975 0.01853 0.36385 0.39825 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.47644 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00124 -0.00076 -0.17692 0.12819 0.00000 6 3S 0.00529 0.00993 0.22183 0.47341 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.25212 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00041 -0.00183 -0.04234 0.02779 0.00000 10 4XX -0.00518 -0.00588 -0.00394 0.00350 0.00000 11 4YY -0.00518 -0.00588 -0.00394 0.00350 0.00000 12 4ZZ -0.00563 -0.00506 0.02823 -0.02354 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03005 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.70206 -0.70188 -0.15314 0.16721 0.00000 17 2S 0.01975 -0.01853 0.36385 -0.39825 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.47644 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00124 -0.00076 0.17692 0.12819 0.00000 21 3S 0.00529 -0.00993 0.22183 -0.47341 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.25212 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00041 -0.00183 0.04234 0.02779 0.00000 25 4XX -0.00518 0.00588 -0.00394 -0.00350 0.00000 26 4YY -0.00518 0.00588 -0.00394 -0.00350 0.00000 27 4ZZ -0.00563 0.00506 0.02823 0.02354 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.03005 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (SGG)--O (PIG)--O (PIG)--O (SGU)--V Eigenvalues -- -0.55938 -0.54741 -0.30818 -0.30818 0.19634 1 1 O 1S 0.00000 -0.06023 0.00000 0.00000 -0.08830 2 2S 0.00000 0.11576 0.00000 0.00000 0.24234 3 2PX 0.00000 0.00000 0.00000 0.54515 0.00000 4 2PY 0.47644 0.00000 0.54515 0.00000 0.00000 5 2PZ 0.00000 0.47243 0.00000 0.00000 -0.52781 6 3S 0.00000 0.28137 0.00000 0.00000 1.01899 7 3PX 0.00000 0.00000 0.00000 0.37668 0.00000 8 3PY 0.25212 0.00000 0.37668 0.00000 0.00000 9 3PZ 0.00000 0.22003 0.00000 0.00000 -0.98646 10 4XX 0.00000 0.00327 0.00000 0.00000 0.01076 11 4YY 0.00000 0.00327 0.00000 0.00000 0.01076 12 4ZZ 0.00000 -0.03698 0.00000 0.00000 -0.00574 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00608 0.00000 15 4YZ -0.03005 0.00000 0.00608 0.00000 0.00000 16 2 O 1S 0.00000 -0.06023 0.00000 0.00000 0.08830 17 2S 0.00000 0.11576 0.00000 0.00000 -0.24234 18 2PX 0.00000 0.00000 0.00000 -0.54515 0.00000 19 2PY 0.47644 0.00000 -0.54515 0.00000 0.00000 20 2PZ 0.00000 -0.47243 0.00000 0.00000 -0.52781 21 3S 0.00000 0.28137 0.00000 0.00000 -1.01899 22 3PX 0.00000 0.00000 0.00000 -0.37668 0.00000 23 3PY 0.25212 0.00000 -0.37668 0.00000 0.00000 24 3PZ 0.00000 -0.22003 0.00000 0.00000 -0.98646 25 4XX 0.00000 0.00327 0.00000 0.00000 -0.01076 26 4YY 0.00000 0.00327 0.00000 0.00000 -0.01076 27 4ZZ 0.00000 -0.03698 0.00000 0.00000 0.00574 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00608 0.00000 30 4YZ 0.03005 0.00000 0.00608 0.00000 0.00000 11 12 13 14 15 (SGG)--V (SGU)--V (PIU)--V (PIU)--V (SGG)--V Eigenvalues -- 0.66954 0.70864 0.77676 0.77676 0.85640 1 1 O 1S -0.01637 0.00023 0.00000 0.00000 0.02151 2 2S -0.91823 -0.27905 0.00000 0.00000 0.05306 3 2PX 0.00000 0.00000 0.00000 0.64955 0.00000 4 2PY 0.00000 0.00000 0.64955 0.00000 0.00000 5 2PZ -0.11539 -0.53864 0.00000 0.00000 -0.53439 6 3S 1.39700 -0.59574 0.00000 0.00000 0.12134 7 3PX 0.00000 0.00000 0.00000 -0.63935 0.00000 8 3PY 0.00000 0.00000 -0.63935 0.00000 0.00000 9 3PZ 0.02600 1.43121 0.00000 0.00000 0.79528 10 4XX -0.26163 -0.05276 0.00000 0.00000 -0.05683 11 4YY -0.26163 -0.05276 0.00000 0.00000 -0.05683 12 4ZZ -0.35097 -0.36542 0.00000 0.00000 0.17584 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.06631 0.00000 15 4YZ 0.00000 0.00000 -0.06631 0.00000 0.00000 16 2 O 1S -0.01637 -0.00023 0.00000 0.00000 0.02151 17 2S -0.91823 0.27905 0.00000 0.00000 0.05306 18 2PX 0.00000 0.00000 0.00000 0.64955 0.00000 19 2PY 0.00000 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0.00760 -0.00075 16 2 O 1S 1.99314 0.99647 0.99667 -0.00020 17 2S 0.97671 0.50374 0.47297 0.03078 18 2PX 0.96430 0.67402 0.29028 0.38374 19 2PY 0.96430 0.67402 0.29028 0.38374 20 2PZ 0.81114 0.40592 0.40522 0.00070 21 3S 0.94665 0.46266 0.48399 -0.02132 22 3PX 0.52126 0.31913 0.20213 0.11701 23 3PY 0.52126 0.31913 0.20213 0.11701 24 3PZ 0.25566 0.12176 0.13390 -0.01215 25 4XX -0.00560 -0.00002 -0.00558 0.00556 26 4YY -0.00560 -0.00002 -0.00558 0.00556 27 4ZZ 0.02791 0.00949 0.01841 -0.00892 28 4XY 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.01444 0.00685 0.00760 -0.00075 30 4YZ 0.01444 0.00685 0.00760 -0.00075 Condensed to atoms (all electrons): 1 2 1 O 7.881493 0.118507 2 O 0.118507 7.881493 Atomic-Atomic Spin Densities. 1 2 1 O 1.326241 -0.326241 2 O -0.326241 1.326241 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 APT charges: 1 1 O 0.000000 2 O 0.000000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 O 0.000000 Electronic spatial extent (au): = 43.2802 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= -9.8035 YY= -9.8035 ZZ= -10.2620 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1528 YY= 0.1528 ZZ= -0.3057 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= -6.4119 YYYY= -6.4119 ZZZZ= -27.7464 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1373 XXZZ= -5.9171 YYZZ= -5.9171 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.788332141473D+01 E-N=-4.105964708205D+02 KE= 1.490970618169D+02 Symmetry AG KE= 6.922165829181D+01 Symmetry B1G KE= 1.782209629172D-34 Symmetry B2G KE= 3.040398151551D+00 Symmetry B3G KE= 3.040398151550D+00 Symmetry AU KE= 4.036478087207D-34 Symmetry B1U KE= 6.473550598850D+01 Symmetry B2U KE= 4.529550616725D+00 Symmetry B3U KE= 4.529550616725D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -19.312273 29.022330 2 (SGU)--O -19.312097 29.018512 3 (SGG)--O -1.301768 2.905885 4 (SGU)--O -0.838002 3.400985 5 (PIU)--O -0.559378 2.368449 6 (PIU)--O -0.559378 2.368449 7 (SGG)--O -0.547408 2.734645 8 (PIG)--O -0.308176 3.040398 9 (PIG)--O -0.308176 3.040398 10 (SGU)--V 0.196338 3.894468 11 (SGG)--V 0.669544 1.862704 12 (SGU)--V 0.708636 2.842112 13 (PIU)--V 0.776762 3.270209 14 (PIU)--V 0.776762 3.270209 15 (SGG)--V 0.856401 2.608019 16 (PIG)--V 0.895704 3.118920 17 (PIG)--V 0.895704 3.118920 18 (SGU)--V 1.273857 2.398789 19 (PIU)--V 1.486343 2.797386 20 (PIU)--V 1.486343 2.797386 21 (DLTG)--V 1.513506 2.617275 22 (DLTG)--V 1.513506 2.617275 23 (DLTU)--V 1.892920 3.033299 24 (DLTU)--V 1.892920 3.033299 25 (SGG)--V 2.398553 4.344046 26 (PIG)--V 2.535171 3.751684 27 (PIG)--V 2.535171 3.751684 28 (SGU)--V 2.795441 4.891842 29 (SGG)--V 3.154085 9.293473 30 (SGU)--V 3.487279 9.739085 Orbital energies and kinetic energies (beta): 1 2 1 (SGG)--O -19.282953 29.055460 2 (SGU)--O -19.282654 29.052998 3 (SGG)--O -1.243853 2.817449 4 (SGU)--O -0.749335 3.263010 5 (SGG)--O -0.507755 2.685889 6 (PIU)--O -0.456924 2.161102 7 (PIU)--O -0.456924 2.161102 8 (PIG)--V -0.112788 2.799909 9 (PIG)--V -0.112788 2.799909 10 (SGU)--V 0.240575 3.864428 11 (SGG)--V 0.688304 1.847538 12 (SGU)--V 0.726442 2.917484 13 (PIU)--V 0.832445 3.450067 14 (PIU)--V 0.832445 3.450067 15 (SGG)--V 0.868247 2.681433 16 (PIG)--V 0.953662 3.357563 17 (PIG)--V 0.953662 3.357563 18 (SGU)--V 1.301322 2.419877 19 (PIU)--V 1.519646 2.824876 20 (PIU)--V 1.519646 2.824876 21 (DLTG)--V 1.569242 2.617275 22 (DLTG)--V 1.569242 2.617275 23 (DLTU)--V 1.964528 3.033299 24 (DLTU)--V 1.964528 3.033299 25 (SGG)--V 2.434699 4.335267 26 (PIG)--V 2.577494 3.753529 27 (PIG)--V 2.577494 3.753529 28 (SGU)--V 2.820880 4.909570 29 (SGG)--V 3.198239 9.348063 30 (SGU)--V 3.531899 9.758424 Total kinetic energy from orbitals= 1.490970618169D+02 Exact polarizability: 4.226 0.000 4.226 0.000 0.000 12.425 Approx polarizability: 5.308 0.000 5.308 0.000 0.000 24.262 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 O(17) 0.13948 -42.27683 -15.08542 -14.10203 2 O(17) 0.13948 -42.27683 -15.08542 -14.10203 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 1.156582 1.156582 -2.313163 2 Atom 1.156582 1.156582 -2.313163 -------------------------------------------------------- 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 -2.3132 167.379 59.725 55.832 0.0000 0.0000 1.0000 1 O(17) Bbb 1.1566 -83.689 -29.862 -27.916 0.0026 1.0000 0.0000 Bcc 1.1566 -83.689 -29.862 -27.916 1.0000 -0.0026 0.0000 Baa -2.3132 167.379 59.725 55.832 0.0000 0.0000 1.0000 2 O(17) Bbb 1.1566 -83.689 -29.862 -27.916 -0.0052 1.0000 0.0000 Bcc 1.1566 -83.689 -29.862 -27.916 1.0000 0.0052 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 Analyzing the SCF density Job title: o2 opt Storage needed: 2904 in NPA, 3709 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 O 1 S Cor( 1S) 1.99993 2 O 1 S Val( 2S) 1.80632 3 O 1 S Ryd( 3S) 0.01260 4 O 1 S Ryd( 4S) 0.00001 5 O 1 px Val( 2p) 1.49500 6 O 1 px Ryd( 3p) 0.00185 7 O 1 py Val( 2p) 1.49500 8 O 1 py Ryd( 3p) 0.00185 9 O 1 pz Val( 2p) 1.17490 10 O 1 pz Ryd( 3p) 0.00398 11 O 1 dxy Ryd( 3d) 0.00000 12 O 1 dxz Ryd( 3d) 0.00315 13 O 1 dyz Ryd( 3d) 0.00315 14 O 1 dx2y2 Ryd( 3d) 0.00000 15 O 1 dz2 Ryd( 3d) 0.00226 16 O 2 S Cor( 1S) 1.99993 17 O 2 S Val( 2S) 1.80632 18 O 2 S Ryd( 3S) 0.01260 19 O 2 S Ryd( 4S) 0.00001 20 O 2 px Val( 2p) 1.49500 21 O 2 px Ryd( 3p) 0.00185 22 O 2 py Val( 2p) 1.49500 23 O 2 py Ryd( 3p) 0.00185 24 O 2 pz Val( 2p) 1.17490 25 O 2 pz Ryd( 3p) 0.00398 26 O 2 dxy Ryd( 3d) 0.00000 27 O 2 dxz Ryd( 3d) 0.00315 28 O 2 dyz Ryd( 3d) 0.00315 29 O 2 dx2y2 Ryd( 3d) 0.00000 30 O 2 dz2 Ryd( 3d) 0.00226 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 0.00000 1.99993 5.97121 0.02885 8.00000 O 2 0.00000 1.99993 5.97121 0.02885 8.00000 ======================================================================= * Total * 0.00000 3.99987 11.94242 0.05771 16.00000 Natural Population -------------------------------------------------------- Core 3.99987 ( 99.9967% of 4) Valence 11.94242 ( 99.5202% of 12) Natural Minimal Basis 15.94229 ( 99.6393% of 16) Natural Rydberg Basis 0.05771 ( 0.3607% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.81)2p( 4.16)3S( 0.01)3p( 0.01)3d( 0.01) O 2 [core]2S( 1.81)2p( 4.16)3S( 0.01)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) 0.99997 -19.16763 2 O 1 S Val( 2S) 0.90945 -1.02148 3 O 1 S Ryd( 3S) 0.00617 0.96104 4 O 1 S Ryd( 4S) 0.00000 3.20251 5 O 1 px Val( 2p) 0.99721 -0.42943 6 O 1 px Ryd( 3p) 0.00156 0.83861 7 O 1 py Val( 2p) 0.99721 -0.42943 8 O 1 py Ryd( 3p) 0.00156 0.83861 9 O 1 pz Val( 2p) 0.58126 -0.32014 10 O 1 pz Ryd( 3p) 0.00208 0.90587 11 O 1 dxy Ryd( 3d) 0.00000 1.70321 12 O 1 dxz Ryd( 3d) 0.00123 2.00403 13 O 1 dyz Ryd( 3d) 0.00123 2.00403 14 O 1 dx2y2 Ryd( 3d) 0.00000 1.70321 15 O 1 dz2 Ryd( 3d) 0.00106 2.55412 16 O 2 S Cor( 1S) 0.99997 -19.16763 17 O 2 S Val( 2S) 0.90945 -1.02148 18 O 2 S Ryd( 3S) 0.00617 0.96104 19 O 2 S Ryd( 4S) 0.00000 3.20251 20 O 2 px Val( 2p) 0.99721 -0.42943 21 O 2 px Ryd( 3p) 0.00156 0.83861 22 O 2 py Val( 2p) 0.99721 -0.42943 23 O 2 py Ryd( 3p) 0.00156 0.83861 24 O 2 pz Val( 2p) 0.58126 -0.32014 25 O 2 pz Ryd( 3p) 0.00208 0.90587 26 O 2 dxy Ryd( 3d) 0.00000 1.70321 27 O 2 dxz Ryd( 3d) 0.00123 2.00403 28 O 2 dyz Ryd( 3d) 0.00123 2.00403 29 O 2 dx2y2 Ryd( 3d) 0.00000 1.70321 30 O 2 dz2 Ryd( 3d) 0.00106 2.55412 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -0.50000 0.99997 3.48513 0.01490 4.50000 O 2 -0.50000 0.99997 3.48513 0.01490 4.50000 ======================================================================= * Total * -1.00000 1.99993 6.97027 0.02980 9.00000 Natural Population -------------------------------------------------------- Core 1.99993 ( 99.9966% of 2) Valence 6.97027 ( 99.5753% of 7) Natural Minimal Basis 8.97020 ( 99.6689% of 9) Natural Rydberg Basis 0.02980 ( 0.3311% of 9) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 0.91)2p( 2.58)3S( 0.01)3p( 0.01) O 2 [core]2S( 0.91)2p( 2.58)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 8.99114 0.00886 2 1 0 6 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99993 ( 99.997% of 2) Valence Lewis 6.99121 ( 99.874% of 7) ================== ============================ Total Lewis 8.99114 ( 99.902% of 9) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 9) Rydberg non-Lewis 0.00886 ( 0.098% of 9) ================== ============================ Total non-Lewis 0.00886 ( 0.098% of 9) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) BD ( 1) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 18.97%)p 4.26( 80.85%)d 0.01( 0.19%) 0.0000 -0.4222 0.1069 0.0018 0.0000 0.0000 0.0000 0.0000 0.8970 -0.0624 0.0000 0.0000 0.0000 0.0000 -0.0431 ( 50.00%) 0.7071* O 2 s( 18.97%)p 4.26( 80.85%)d 0.01( 0.19%) 0.0000 -0.4222 0.1069 0.0018 0.0000 0.0000 0.0000 0.0000 -0.8970 0.0624 0.0000 0.0000 0.0000 0.0000 -0.0431 2. (0.99997) 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 3. (0.99997) 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 4. (0.99985) LP ( 1) O 1 s( 82.09%)p 0.22( 17.90%)d 0.00( 0.01%) 0.0000 0.9058 0.0198 -0.0007 0.0000 0.0000 0.0000 0.0000 0.4231 -0.0046 0.0000 0.0000 0.0000 0.0000 -0.0116 5. (0.99788) 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 0.9997 0.0141 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0216 0.0000 0.0000 0.0000 6. (0.99788) 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 0.9997 0.0141 0.0000 0.0000 0.0000 0.0000 -0.0216 0.0000 0.0000 7. (0.99985) LP ( 1) O 2 s( 82.09%)p 0.22( 17.90%)d 0.00( 0.01%) 0.0000 0.9058 0.0198 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.4231 0.0046 0.0000 0.0000 0.0000 0.0000 -0.0116 8. (0.99788) 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 0.9997 0.0141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0216 0.0000 0.0000 0.0000 9. (0.99788) 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 0.9997 0.0141 0.0000 0.0000 0.0000 0.0000 0.0216 0.0000 0.0000 10. (0.00212) RY*( 1) O 1 s( 0.00%)p 1.00( 64.07%)d 0.56( 35.93%) 0.0000 0.0000 0.0000 0.0000 0.0017 0.8005 0.0000 0.0000 0.0000 0.0000 0.0000 0.5994 0.0000 0.0000 0.0000 11. (0.00212) RY*( 2) O 1 s( 0.00%)p 1.00( 64.07%)d 0.56( 35.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0017 0.8005 0.0000 0.0000 0.0000 0.0000 0.5994 0.0000 0.0000 12. (0.00018) RY*( 3) O 1 s( 33.68%)p 1.96( 66.07%)d 0.01( 0.25%) 0.0000 0.0341 0.5706 -0.1004 0.0000 0.0000 0.0000 0.0000 -0.1102 -0.8054 0.0000 0.0000 0.0000 0.0000 -0.0498 13. (0.00000) RY*( 4) O 1 s( 99.32%)p 0.01( 0.68%)d 0.00( 0.00%) 14. (0.00000) RY*( 5) O 1 s( 65.82%)p 0.52( 34.18%)d 0.00( 0.00%) 15. (0.00000) RY*( 6) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY*( 7) O 1 s( 0.00%)p 1.00( 35.97%)d 1.78( 64.03%) 17. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00( 35.97%)d 1.78( 64.03%) 18. (0.00000) RY*( 9) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(10) O 1 s( 0.13%)p 2.54( 0.32%)d99.99( 99.55%) 20. (0.00212) RY*( 1) O 2 s( 0.00%)p 1.00( 64.07%)d 0.56( 35.93%) 0.0000 0.0000 0.0000 0.0000 0.0017 0.8005 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5994 0.0000 0.0000 0.0000 21. (0.00212) RY*( 2) O 2 s( 0.00%)p 1.00( 64.07%)d 0.56( 35.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0017 0.8005 0.0000 0.0000 0.0000 0.0000 -0.5994 0.0000 0.0000 22. (0.00018) RY*( 3) O 2 s( 33.68%)p 1.96( 66.07%)d 0.01( 0.25%) 0.0000 0.0341 0.5706 -0.1004 0.0000 0.0000 0.0000 0.0000 0.1102 0.8054 0.0000 0.0000 0.0000 0.0000 -0.0498 23. (0.00000) RY*( 4) O 2 s( 99.32%)p 0.01( 0.68%)d 0.00( 0.00%) 24. (0.00000) RY*( 5) O 2 s( 65.82%)p 0.52( 34.18%)d 0.00( 0.00%) 25. (0.00000) RY*( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 35.97%)d 1.78( 64.03%) 27. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 35.97%)d 1.78( 64.03%) 28. (0.00000) RY*( 9) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 29. (0.00000) RY*(10) O 2 s( 0.13%)p 2.54( 0.32%)d99.99( 99.55%) 30. (0.00000) BD*( 1) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 18.97%)p 4.26( 80.85%)d 0.01( 0.19%) ( 50.00%) -0.7071* O 2 s( 18.97%)p 4.26( 80.85%)d 0.01( 0.19%) 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 / 22. RY*( 3) O 2 0.48 20.23 0.125 3. CR ( 1) O 2 / 12. RY*( 3) O 1 0.48 20.23 0.125 4. LP ( 1) O 1 / 22. RY*( 3) O 2 0.33 2.01 0.032 5. LP ( 2) O 1 / 20. RY*( 1) O 2 2.21 1.65 0.076 6. LP ( 3) O 1 / 21. RY*( 2) O 2 2.21 1.65 0.076 7. LP ( 1) O 2 / 12. RY*( 3) O 1 0.33 2.01 0.032 8. LP ( 2) O 2 / 10. RY*( 1) O 1 2.21 1.65 0.076 9. LP ( 3) O 2 / 11. RY*( 2) O 1 2.21 1.65 0.076 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 -1.08621 2. CR ( 1) O 1 0.99997 -19.16772 22(v) 3. CR ( 1) O 2 0.99997 -19.16772 12(v) 4. LP ( 1) O 1 0.99985 -0.94378 22(v) 5. LP ( 2) O 1 0.99788 -0.43026 20(v) 6. LP ( 3) O 1 0.99788 -0.43026 21(v) 7. LP ( 1) O 2 0.99985 -0.94378 12(v) 8. LP ( 2) O 2 0.99788 -0.43026 10(v) 9. LP ( 3) O 2 0.99788 -0.43026 11(v) 10. RY*( 1) O 1 0.00212 1.21777 11. RY*( 2) O 1 0.00212 1.21777 12. RY*( 3) O 1 0.00018 1.06385 13. RY*( 4) O 1 0.00000 3.14882 14. RY*( 5) O 1 0.00000 0.82236 15. RY*( 6) O 1 0.00000 1.70321 16. RY*( 7) O 1 0.00000 1.62571 17. RY*( 8) O 1 0.00000 1.62571 18. RY*( 9) O 1 0.00000 1.70321 19. RY*( 10) O 1 0.00000 2.56258 20. RY*( 1) O 2 0.00212 1.21777 21. RY*( 2) O 2 0.00212 1.21777 22. RY*( 3) O 2 0.00018 1.06385 23. RY*( 4) O 2 0.00000 3.14882 24. RY*( 5) O 2 0.00000 0.82236 25. RY*( 6) O 2 0.00000 1.70321 26. RY*( 7) O 2 0.00000 1.62571 27. RY*( 8) O 2 0.00000 1.62571 28. RY*( 9) O 2 0.00000 1.70321 29. RY*( 10) O 2 0.00000 2.56258 30. BD*( 1) O 1 - O 2 0.00000 0.34260 ------------------------------- Total Lewis 8.99114 ( 99.9016%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00886 ( 0.0984%) ------------------------------- 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) 0.99997 -19.14078 2 O 1 S Val( 2S) 0.89687 -0.92912 3 O 1 S Ryd( 3S) 0.00643 0.98659 4 O 1 S Ryd( 4S) 0.00000 3.24349 5 O 1 px Val( 2p) 0.49779 -0.27466 6 O 1 px Ryd( 3p) 0.00029 0.89214 7 O 1 py Val( 2p) 0.49779 -0.27466 8 O 1 py Ryd( 3p) 0.00029 0.89214 9 O 1 pz Val( 2p) 0.59364 -0.29131 10 O 1 pz Ryd( 3p) 0.00190 0.91875 11 O 1 dxy Ryd( 3d) 0.00000 1.76688 12 O 1 dxz Ryd( 3d) 0.00192 2.03929 13 O 1 dyz Ryd( 3d) 0.00192 2.03929 14 O 1 dx2y2 Ryd( 3d) 0.00000 1.76688 15 O 1 dz2 Ryd( 3d) 0.00119 2.58441 16 O 2 S Cor( 1S) 0.99997 -19.14078 17 O 2 S Val( 2S) 0.89687 -0.92912 18 O 2 S Ryd( 3S) 0.00643 0.98659 19 O 2 S Ryd( 4S) 0.00000 3.24349 20 O 2 px Val( 2p) 0.49779 -0.27466 21 O 2 px Ryd( 3p) 0.00029 0.89214 22 O 2 py Val( 2p) 0.49779 -0.27466 23 O 2 py Ryd( 3p) 0.00029 0.89214 24 O 2 pz Val( 2p) 0.59364 -0.29131 25 O 2 pz Ryd( 3p) 0.00190 0.91875 26 O 2 dxy Ryd( 3d) 0.00000 1.76688 27 O 2 dxz Ryd( 3d) 0.00192 2.03929 28 O 2 dyz Ryd( 3d) 0.00192 2.03929 29 O 2 dx2y2 Ryd( 3d) 0.00000 1.76688 30 O 2 dz2 Ryd( 3d) 0.00119 2.58441 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 0.50000 0.99997 2.48608 0.01395 3.50000 O 2 0.50000 0.99997 2.48608 0.01395 3.50000 ======================================================================= * Total * 1.00000 1.99994 4.97216 0.02791 7.00000 Natural Population -------------------------------------------------------- Core 1.99994 ( 99.9969% of 2) Valence 4.97216 ( 99.4431% of 5) Natural Minimal Basis 6.97209 ( 99.6013% of 7) Natural Rydberg Basis 0.02791 ( 0.3987% of 7) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 0.90)2p( 1.59)3S( 0.01)3d( 0.01) O 2 [core]2S( 0.90)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 6.99908 0.00092 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99994 ( 99.997% of 2) Valence Lewis 4.99914 ( 99.983% of 5) ================== ============================ Total Lewis 6.99908 ( 99.987% of 7) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 7) Rydberg non-Lewis 0.00092 ( 0.013% of 7) ================== ============================ Total non-Lewis 0.00092 ( 0.013% of 7) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) BD ( 1) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 21.26%)p 3.69( 78.51%)d 0.01( 0.24%) 0.0000 -0.4495 0.1025 -0.0016 0.0000 0.0000 0.0000 0.0000 0.8842 -0.0572 0.0000 0.0000 0.0000 0.0000 -0.0486 ( 50.00%) 0.7071* O 2 s( 21.26%)p 3.69( 78.51%)d 0.01( 0.24%) 0.0000 -0.4495 0.1025 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.8842 0.0572 0.0000 0.0000 0.0000 0.0000 -0.0486 2. (1.00000) BD ( 2) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.9978 0.0242 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0620 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* O 2 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.9978 0.0242 0.0000 0.0000 0.0000 0.0000 0.0000 0.0620 0.0000 0.0000 0.0000 3. (1.00000) BD ( 3) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 0.0242 0.0000 0.0000 0.0000 0.0000 -0.0620 0.0000 0.0000 ( 50.00%) 0.7071* O 2 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 0.0242 0.0000 0.0000 0.0000 0.0000 0.0620 0.0000 0.0000 4. (0.99997) 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 5. (0.99997) 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 6. (0.99957) LP ( 1) O 1 s( 79.71%)p 0.25( 20.29%)d 0.00( 0.00%) 0.0000 0.8923 0.0310 0.0007 0.0000 0.0000 0.0000 0.0000 0.4504 0.0064 0.0000 0.0000 0.0000 0.0000 -0.0021 7. (0.99957) LP ( 1) O 2 s( 79.71%)p 0.25( 20.29%)d 0.00( 0.00%) 0.0000 0.8923 0.0310 0.0007 0.0000 0.0000 0.0000 0.0000 -0.4504 -0.0064 0.0000 0.0000 0.0000 0.0000 -0.0021 8. (0.00045) RY*( 1) O 1 s( 50.02%)p 1.00( 49.84%)d 0.00( 0.14%) 0.0000 0.0347 0.7054 -0.0369 0.0000 0.0000 0.0000 0.0000 -0.1072 -0.6978 0.0000 0.0000 0.0000 0.0000 0.0380 9. (0.00000) RY*( 2) O 1 s( 99.93%)p 0.00( 0.07%)d 0.00( 0.00%) 10. (0.00000) RY*( 3) O 1 s( 0.00%)p 1.00(100.00%)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( 48.99%)p 1.04( 51.01%)d 0.00( 0.00%) 13. (0.00000) RY*( 6) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) O 1 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 15. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 16. (0.00000) RY*( 9) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00001) RY*(10) O 1 s( 0.09%)p 3.36( 0.29%)d99.99( 99.62%) 18. (0.00045) RY*( 1) O 2 s( 50.02%)p 1.00( 49.84%)d 0.00( 0.14%) 0.0000 0.0347 0.7054 -0.0369 0.0000 0.0000 0.0000 0.0000 0.1072 0.6978 0.0000 0.0000 0.0000 0.0000 0.0380 19. (0.00000) RY*( 2) O 2 s( 99.93%)p 0.00( 0.07%)d 0.00( 0.00%) 20. (0.00000) RY*( 3) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) O 2 s( 48.99%)p 1.04( 51.01%)d 0.00( 0.00%) 23. (0.00000) RY*( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 25. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 26. (0.00000) RY*( 9) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00001) RY*(10) O 2 s( 0.09%)p 3.36( 0.29%)d99.99( 99.62%) 28. (0.00000) BD*( 1) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 21.26%)p 3.69( 78.51%)d 0.01( 0.24%) ( 50.00%) -0.7071* O 2 s( 21.26%)p 3.69( 78.51%)d 0.01( 0.24%) 29. (0.00000) BD*( 2) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) ( 50.00%) -0.7071* O 2 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 30. (0.00000) BD*( 3) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) ( 50.00%) -0.7071* O 2 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 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 ======================================================================================== 2. BD ( 2) O 1 - O 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) 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 / 18. RY*( 1) O 2 0.43 20.22 0.118 5. CR ( 1) O 2 / 8. RY*( 1) O 1 0.43 20.22 0.118 6. LP ( 1) O 1 / 18. RY*( 1) O 2 0.69 1.92 0.046 7. LP ( 1) O 2 / 8. RY*( 1) O 1 0.69 1.92 0.046 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 -1.08315 2. BD ( 2) O 1 - O 2 1.00000 -0.45692 3. BD ( 3) O 1 - O 2 1.00000 -0.45692 4. CR ( 1) O 1 0.99997 -19.14091 18(v) 5. CR ( 1) O 2 0.99997 -19.14091 8(v) 6. LP ( 1) O 1 0.99957 -0.84908 18(v) 7. LP ( 1) O 2 0.99957 -0.84908 8(v) 8. RY*( 1) O 1 0.00045 1.07527 9. RY*( 2) O 1 0.00000 3.23157 10. RY*( 3) O 1 0.00000 0.89491 11. RY*( 4) O 1 0.00000 0.89491 12. RY*( 5) O 1 0.00000 0.83344 13. RY*( 6) O 1 0.00000 1.76688 14. RY*( 7) O 1 0.00000 2.03695 15. RY*( 8) O 1 0.00000 2.03695 16. RY*( 9) O 1 0.00000 1.76688 17. RY*( 10) O 1 0.00001 2.56717 18. RY*( 1) O 2 0.00045 1.07527 19. RY*( 2) O 2 0.00000 3.23157 20. RY*( 3) O 2 0.00000 0.89491 21. RY*( 4) O 2 0.00000 0.89491 22. RY*( 5) O 2 0.00000 0.83344 23. RY*( 6) O 2 0.00000 1.76688 24. RY*( 7) O 2 0.00000 2.03695 25. RY*( 8) O 2 0.00000 2.03695 26. RY*( 9) O 2 0.00000 1.76688 27. RY*( 10) O 2 0.00001 2.56717 28. BD*( 1) O 1 - O 2 0.00000 0.39227 29. BD*( 2) O 1 - O 2 0.00000 -0.09326 30. BD*( 3) O 1 - O 2 0.00000 -0.09326 ------------------------------- Total Lewis 6.99908 ( 99.9869%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00092 ( 0.0131%) ------------------------------- Total unit 1 7.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0015 0.0003 0.0004 12.5902 12.5902 1658.5311 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 SGG Frequencies -- 1658.5311 Red. masses -- 15.9949 Frc consts -- 25.9226 IR Inten -- 0.0000 Atom AN X Y Z 1 8 0.00 0.00 0.71 2 8 0.00 0.00 -0.71 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 8 and mass 15.99491 Molecular mass: 31.98983 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 42.13305 42.13305 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 2.05572 Rotational constant (GHZ): 42.834339 Zero-point vibrational energy 9920.2 (Joules/Mol) 2.37099 (Kcal/Mol) Vibrational temperatures: 2386.25 (Kelvin) Zero-point correction= 0.003778 (Hartree/Particle) Thermal correction to Energy= 0.006141 Thermal correction to Enthalpy= 0.007086 Thermal correction to Gibbs Free Energy= -0.016201 Sum of electronic and zero-point Energies= -150.316262 Sum of electronic and thermal Energies= -150.313899 Sum of electronic and thermal Enthalpies= -150.312955 Sum of electronic and thermal Free Energies= -150.336241 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 3.854 5.011 49.010 Electronic 0.000 0.000 2.183 Translational 0.889 2.981 36.321 Rotational 0.592 1.987 10.500 Vibrational 2.373 0.043 0.006 Q Log10(Q) Ln(Q) Total Bot 0.282966D+08 7.451735 17.158254 Total V=0 0.154768D+10 9.189680 21.160020 Vib (Bot) 0.182894D-01 -1.737800 -4.001432 Vib (V=0) 0.100033D+01 0.000145 0.000334 Electronic 0.300000D+01 0.477121 1.098612 Translational 0.711169D+07 6.851973 15.777251 Rotational 0.725171D+02 1.860441 4.283823 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 -0.000114091 2 8 0.000000000 0.000000000 0.000114091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114091 RMS 0.000065870 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000114091 RMS 0.000114091 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R1 0.83251 ITU= 0 Eigenvalues --- 0.83251 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009690 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.20D-21 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29528 -0.00011 0.00000 -0.00014 -0.00014 2.29514 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.000069 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-7.817745D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2146 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-149|Freq|UB3LYP|6-31G(d,p)|O2(3)|JW7815|25- Feb-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-3 1G(d,p) Freq||o2 opt||0,3|O,0.,0.,0.6073046472|O,0.,0.,-0.6073046472|| Version=EM64W-G09RevD.01|State=3-SGG|HF=-150.3200402|S2=2.006605|S2-1= 0.|S2A=2.000023|RMSD=1.093e-010|RMSF=6.587e-005|ZeroPoint=0.0037784|Th ermal=0.0061414|Dipole=0.,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0. ,0.,0.,0.,0.,0.,0.,0.,0.,0.|Polar=4.2262768,0.,4.2262768,0.,0.,12.4248 454|PG=D*H [C*(O1.O1)]|NImag=0||0.00004797,0.,0.00004797,0.,0.,0.83251 219,-0.00004797,0.,0.,0.00004797,0.,-0.00004797,0.,0.,0.00004797,0.,0. ,-0.83251219,0.,0.,0.83251219||0.,0.,0.00011409,0.,0.,-0.00011409|||@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 25 14:25:50 2016.