Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1508. 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 06-Mar-2019 ****************************************** %chk=H:\1styrlab\chl2118_mno4_optimisation.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; ------------------ mno4- optimisation ------------------ Symbolic Z-matrix: Charge = -1 Multiplicity = 1 Mn -2.32198 1.68731 0. O -4.15198 1.68733 0. O -1.71197 2.54997 1.49419 O -1.712 -0.03804 0. O -1.71197 2.54997 -1.49419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.83 estimate D2E/DX2 ! ! R2 R(1,3) 1.83 estimate D2E/DX2 ! ! R3 R(1,4) 1.83 estimate D2E/DX2 ! ! R4 R(1,5) 1.83 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4713 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 ! ! D2 D(2,1,5,3) 120.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -120.0 estimate D2E/DX2 ! ! D4 D(3,1,5,4) 120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 24 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 -2.321981 1.687306 0.000000 2 8 0 -4.151981 1.687329 0.000000 3 8 0 -1.711971 2.549969 1.494189 4 8 0 -1.712002 -0.038041 0.000000 5 8 0 -1.711971 2.549969 -1.494189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mn 0.000000 2 O 1.830000 0.000000 3 O 1.830000 2.988377 0.000000 4 O 1.830000 2.988378 2.988377 0.000000 5 O 1.830000 2.988377 2.988378 2.988377 0.000000 Stoichiometry MnO4(1-) Framework group T[O(Mn),4C3(O)] Deg. of freedom 1 Full point group T NOp 12 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 0.000000 0.000000 0.000000 2 8 0 1.056551 -1.056551 1.056551 3 8 0 -1.056551 1.056551 1.056551 4 8 0 1.056551 1.056551 -1.056551 5 8 0 -1.056551 -1.056551 -1.056551 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5380531 3.5380531 3.5380531 Standard basis: 6-31G(d,p) (6D, 7F) There are 27 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted cartesian basis functions of B3 symmetry. There are 27 symmetry adapted basis functions of A symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 23 symmetry adapted basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of B3 symmetry. 96 basis functions, 216 primitive gaussians, 99 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.3324135110 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 96 RedAO= T EigKep= 3.86D-03 NBF= 27 23 23 23 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 27 23 23 23 ExpMin= 3.84D-02 ExpMax= 5.63D+04 ExpMxC= 8.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (T) (T) (T) (A) (T) (T) (T) (A) (T) (T) (T) (A) (T) (T) (T) (A) (T) (T) (T) (E) (E) (T) (T) (T) (T) (T) (T) Virtual (E) (E) (T) (T) (T) (A) (T) (T) (T) (A) (T) (T) (T) (E) (E) (A) (T) (T) (T) (T) (T) (T) (A) (T) (T) (T) (T) (T) (T) (E) (E) (T) (T) (T) (T) (T) (T) (A) (T) (T) (T) (E) (E) (T) (T) (T) (T) (T) (T) (A) (E) (E) (T) (T) (T) (T) (T) (T) (T) (T) (T) (A) (T) (T) (T) (A) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=13616153. 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. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 100 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 100 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. SCF Done: E(RB3LYP) = -1451.69898107 A.U. after 15 cycles NFock= 15 Conv=0.66D-08 -V/T= 2.0047 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (T) (T) (T) (A) (T) (T) (T) (A) (T) (T) (T) (A) (T) (T) (T) (T) (T) (T) (E) (E) (A) (T) (T) (T) (T) (T) (T) Virtual (E) (E) (T) (T) (T) (A) (T) (T) (T) (A) (T) (T) (T) (A) (E) (E) (T) (T) (T) (A) (T) (T) (T) (T) (T) (T) (E) (E) (T) (T) (T) (T) (T) (T) (T) (T) (T) (A) (T) (T) (T) (E) (E) (T) (T) (T) (T) (T) (T) (A) (E) (E) (T) (T) (T) (T) (T) (T) (T) (T) (T) (A) (T) (T) (T) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -235.52945 -27.38785 -23.46656 -23.46656 -23.46656 Alpha occ. eigenvalues -- -19.00900 -19.00900 -19.00900 -19.00900 -3.14256 Alpha occ. eigenvalues -- -1.99389 -1.99389 -1.99389 -0.72588 -0.71362 Alpha occ. eigenvalues -- -0.71362 -0.71362 -0.21302 -0.21302 -0.21302 Alpha occ. eigenvalues -- -0.19552 -0.19552 -0.17752 -0.13952 -0.13952 Alpha occ. eigenvalues -- -0.13952 -0.10045 -0.10045 -0.10045 Alpha virt. eigenvalues -- 0.00276 0.00276 0.04547 0.04547 0.04547 Alpha virt. eigenvalues -- 0.18017 0.21535 0.21535 0.21535 0.42589 Alpha virt. eigenvalues -- 0.62264 0.62264 0.62264 0.94602 1.00607 Alpha virt. eigenvalues -- 1.00607 1.04233 1.04233 1.04233 1.12702 Alpha virt. eigenvalues -- 1.13983 1.13983 1.13983 1.23813 1.23813 Alpha virt. eigenvalues -- 1.23813 1.45427 1.45427 1.47512 1.47512 Alpha virt. eigenvalues -- 1.47512 1.69444 1.69444 1.69444 1.77078 Alpha virt. eigenvalues -- 1.77078 1.77078 1.78389 1.92206 1.92206 Alpha virt. eigenvalues -- 1.92206 1.98105 1.98105 1.98262 1.98262 Alpha virt. eigenvalues -- 1.98262 2.13362 2.13362 2.13362 2.14834 Alpha virt. eigenvalues -- 2.37841 2.37841 2.45472 2.45472 2.45472 Alpha virt. eigenvalues -- 2.70333 2.70333 2.70333 2.94956 2.94956 Alpha virt. eigenvalues -- 2.94956 3.41412 3.75134 3.75134 3.75134 Alpha virt. eigenvalues -- 3.98028 16.70412 Molecular Orbital Coefficients: 1 2 3 4 5 (A)--O (A)--O (T)--O (T)--O (T)--O Eigenvalues -- -235.52945 -27.38785 -23.46656 -23.46656 -23.46656 1 1 Mn 1S 0.99640 0.30132 0.00000 0.00000 0.00000 2 2S -0.01172 1.03580 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.99617 4 2PY 0.00000 0.00000 0.99617 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.99617 0.00000 6 3S 0.02743 0.04635 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00938 8 3PY 0.00000 0.00000 0.00938 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00938 0.00000 10 4S 0.00097 0.00344 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00472 12 4PY 0.00000 0.00000 -0.00472 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 -0.00472 0.00000 14 5S 0.00032 0.00119 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00149 16 5PY 0.00000 0.00000 0.00149 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00149 0.00000 18 6XX 0.01082 0.01193 0.00000 0.00000 0.00000 19 6YY 0.01082 0.01193 0.00000 0.00000 0.00000 20 6ZZ 0.01082 0.01193 0.00000 0.00000 0.00000 21 6XY 0.00000 0.00000 0.00000 -0.00010 0.00000 22 6XZ 0.00000 0.00000 -0.00010 0.00000 0.00000 23 6YZ 0.00000 0.00000 0.00000 0.00000 -0.00010 24 7XX 0.00159 0.00442 0.00000 0.00000 0.00000 25 7YY 0.00159 0.00442 0.00000 0.00000 0.00000 26 7ZZ 0.00159 0.00442 0.00000 0.00000 0.00000 27 7XY 0.00000 0.00000 0.00000 0.00034 0.00000 28 7XZ 0.00000 0.00000 0.00034 0.00000 0.00000 29 7YZ 0.00000 0.00000 0.00000 0.00000 0.00034 30 8F 0 0.00000 0.00000 0.00000 0.00000 0.00000 31 8F+1 0.00000 0.00000 0.00000 0.00000 0.00000 32 8F-1 0.00000 0.00000 0.00000 0.00000 0.00000 33 8F+2 0.00000 0.00000 0.00000 0.00000 0.00000 34 8F-2 -0.00006 -0.00034 0.00000 0.00000 0.00000 35 8F+3 0.00000 0.00000 0.00000 0.00000 0.00000 36 8F-3 0.00000 0.00000 0.00000 0.00000 0.00000 37 2 O 1S 0.00000 0.00001 0.00005 -0.00005 -0.00005 38 2S 0.00002 0.00017 0.00020 -0.00020 -0.00020 39 2PX 0.00001 0.00004 -0.00005 0.00005 -0.00009 40 2PY -0.00001 -0.00004 -0.00009 -0.00005 -0.00005 41 2PZ 0.00001 0.00004 -0.00005 -0.00009 0.00005 42 3S 0.00000 -0.00019 -0.00131 0.00131 0.00131 43 3PX 0.00004 0.00025 0.00042 -0.00042 0.00025 44 3PY -0.00004 -0.00025 0.00025 0.00042 0.00042 45 3PZ 0.00004 0.00025 0.00042 0.00025 -0.00042 46 4XX -0.00002 -0.00006 0.00010 -0.00010 -0.00024 47 4YY -0.00002 -0.00006 0.00024 -0.00010 -0.00010 48 4ZZ -0.00002 -0.00006 0.00010 -0.00024 -0.00010 49 4XY 0.00004 0.00021 -0.00009 0.00001 0.00009 50 4XZ -0.00004 -0.00021 0.00001 -0.00009 -0.00009 51 4YZ 0.00004 0.00021 -0.00009 0.00009 0.00001 52 3 O 1S 0.00000 0.00001 -0.00005 -0.00005 0.00005 53 2S 0.00002 0.00017 -0.00020 -0.00020 0.00020 54 2PX -0.00001 -0.00004 -0.00005 -0.00005 -0.00009 55 2PY 0.00001 0.00004 -0.00009 0.00005 -0.00005 56 2PZ 0.00001 0.00004 0.00005 -0.00009 -0.00005 57 3S 0.00000 -0.00019 0.00131 0.00131 -0.00131 58 3PX -0.00004 -0.00025 0.00042 0.00042 0.00025 59 3PY 0.00004 0.00025 0.00025 -0.00042 0.00042 60 3PZ 0.00004 0.00025 -0.00042 0.00025 0.00042 61 4XX -0.00002 -0.00006 -0.00010 -0.00010 0.00024 62 4YY -0.00002 -0.00006 -0.00024 -0.00010 0.00010 63 4ZZ -0.00002 -0.00006 -0.00010 -0.00024 0.00010 64 4XY 0.00004 0.00021 0.00009 0.00001 -0.00009 65 4XZ 0.00004 0.00021 0.00001 0.00009 -0.00009 66 4YZ -0.00004 -0.00021 -0.00009 -0.00009 0.00001 67 4 O 1S 0.00000 0.00001 -0.00005 0.00005 -0.00005 68 2S 0.00002 0.00017 -0.00020 0.00020 -0.00020 69 2PX 0.00001 0.00004 0.00005 -0.00005 -0.00009 70 2PY 0.00001 0.00004 -0.00009 -0.00005 0.00005 71 2PZ -0.00001 -0.00004 -0.00005 -0.00009 -0.00005 72 3S 0.00000 -0.00019 0.00131 -0.00131 0.00131 73 3PX 0.00004 0.00025 -0.00042 0.00042 0.00025 74 3PY 0.00004 0.00025 0.00025 0.00042 -0.00042 75 3PZ -0.00004 -0.00025 0.00042 0.00025 0.00042 76 4XX -0.00002 -0.00006 -0.00010 0.00010 -0.00024 77 4YY -0.00002 -0.00006 -0.00024 0.00010 -0.00010 78 4ZZ -0.00002 -0.00006 -0.00010 0.00024 -0.00010 79 4XY -0.00004 -0.00021 -0.00009 0.00001 -0.00009 80 4XZ 0.00004 0.00021 0.00001 -0.00009 0.00009 81 4YZ 0.00004 0.00021 0.00009 -0.00009 0.00001 82 5 O 1S 0.00000 0.00001 0.00005 0.00005 0.00005 83 2S 0.00002 0.00017 0.00020 0.00020 0.00020 84 2PX -0.00001 -0.00004 0.00005 0.00005 -0.00009 85 2PY -0.00001 -0.00004 -0.00009 0.00005 0.00005 86 2PZ -0.00001 -0.00004 0.00005 -0.00009 0.00005 87 3S 0.00000 -0.00019 -0.00131 -0.00131 -0.00131 88 3PX -0.00004 -0.00025 -0.00042 -0.00042 0.00025 89 3PY -0.00004 -0.00025 0.00025 -0.00042 -0.00042 90 3PZ -0.00004 -0.00025 -0.00042 0.00025 -0.00042 91 4XX -0.00002 -0.00006 0.00010 0.00010 0.00024 92 4YY -0.00002 -0.00006 0.00024 0.00010 0.00010 93 4ZZ -0.00002 -0.00006 0.00010 0.00024 0.00010 94 4XY -0.00004 -0.00021 0.00009 0.00001 0.00009 95 4XZ -0.00004 -0.00021 0.00001 0.00009 0.00009 96 4YZ -0.00004 -0.00021 0.00009 0.00009 0.00001 6 7 8 9 10 (A)--O (T)--O (T)--O (T)--O (A)--O Eigenvalues -- -19.00900 -19.00900 -19.00900 -19.00900 -3.14256 1 1 Mn 1S -0.00004 0.00000 0.00000 0.00000 -0.11209 2 2S -0.00007 0.00000 0.00000 0.00000 -0.44393 3 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 4 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 6 3S -0.00090 0.00000 0.00000 0.00000 1.10635 7 3PX 0.00000 0.00000 -0.00022 0.00000 0.00000 8 3PY 0.00000 0.00022 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.00022 0.00000 10 4S 0.00220 0.00000 0.00000 0.00000 0.00352 11 4PX 0.00000 0.00000 -0.00041 0.00000 0.00000 12 4PY 0.00000 0.00041 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 -0.00041 0.00000 14 5S -0.00079 0.00000 0.00000 0.00000 0.00150 15 5PX 0.00000 0.00000 -0.00056 0.00000 0.00000 16 5PY 0.00000 0.00056 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 -0.00056 0.00000 18 6XX -0.00068 0.00000 0.00000 0.00000 0.00853 19 6YY -0.00068 0.00000 0.00000 0.00000 0.00853 20 6ZZ -0.00068 0.00000 0.00000 0.00000 0.00853 21 6XY 0.00000 0.00000 0.00000 0.00005 0.00000 22 6XZ 0.00000 -0.00005 0.00000 0.00000 0.00000 23 6YZ 0.00000 0.00000 0.00005 0.00000 0.00000 24 7XX 0.00013 0.00000 0.00000 0.00000 0.00773 25 7YY 0.00013 0.00000 0.00000 0.00000 0.00773 26 7ZZ 0.00013 0.00000 0.00000 0.00000 0.00773 27 7XY 0.00000 0.00000 0.00000 -0.00025 0.00000 28 7XZ 0.00000 0.00025 0.00000 0.00000 0.00000 29 7YZ 0.00000 0.00000 -0.00025 0.00000 0.00000 30 8F 0 0.00000 0.00000 0.00000 -0.00024 0.00000 31 8F+1 0.00000 0.00000 0.00015 0.00000 0.00000 32 8F-1 0.00000 -0.00015 0.00000 0.00000 0.00000 33 8F+2 0.00000 0.00000 0.00000 0.00000 0.00000 34 8F-2 -0.00029 0.00000 0.00000 0.00000 0.00023 35 8F+3 0.00000 0.00000 -0.00019 0.00000 0.00000 36 8F-3 0.00000 -0.00019 0.00000 0.00000 0.00000 37 2 O 1S 0.49644 0.49649 0.49649 0.49649 0.00079 38 2S 0.01276 0.01299 0.01299 0.01299 -0.00106 39 2PX -0.00009 -0.00008 -0.00012 -0.00008 0.00102 40 2PY 0.00009 0.00012 0.00008 0.00008 -0.00102 41 2PZ -0.00009 -0.00008 -0.00008 -0.00012 0.00102 42 3S 0.00567 0.00459 0.00459 0.00459 -0.00105 43 3PX -0.00021 -0.00008 0.00009 -0.00008 0.00067 44 3PY 0.00021 -0.00009 0.00008 0.00008 -0.00067 45 3PZ -0.00021 -0.00008 -0.00008 0.00009 0.00067 46 4XX -0.00395 -0.00377 -0.00382 -0.00377 -0.00027 47 4YY -0.00395 -0.00382 -0.00377 -0.00377 -0.00027 48 4ZZ -0.00395 -0.00377 -0.00377 -0.00382 -0.00027 49 4XY 0.00001 0.00001 0.00001 0.00000 0.00066 50 4XZ -0.00001 0.00000 -0.00001 -0.00001 -0.00066 51 4YZ 0.00001 0.00001 0.00000 0.00001 0.00066 52 3 O 1S 0.49644 -0.49649 -0.49649 0.49649 0.00079 53 2S 0.01276 -0.01299 -0.01299 0.01299 -0.00106 54 2PX 0.00009 -0.00008 -0.00012 0.00008 -0.00102 55 2PY -0.00009 0.00012 0.00008 -0.00008 0.00102 56 2PZ -0.00009 0.00008 0.00008 -0.00012 0.00102 57 3S 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0.00055 0.00000 90 3PZ -0.00006 0.00000 0.00000 0.00000 -0.00124 91 4XX 0.00000 0.00000 0.00001 0.00003 0.00000 92 4YY 0.00000 0.00000 0.00003 0.00001 0.00000 93 4ZZ 0.00000 0.00000 0.00001 0.00001 0.00000 94 4XY 0.00000 0.00000 0.00002 0.00002 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 4XX 0.00093 77 4YY 0.00005 0.00093 78 4ZZ 0.00005 0.00005 0.00093 79 4XY 0.00000 0.00000 0.00000 0.00044 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00044 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 5 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PX 0.00001 0.00003 0.00001 0.00002 0.00000 89 3PY 0.00003 0.00001 0.00001 0.00002 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 4YZ 0.00044 82 5 O 1S 0.00000 2.08107 83 2S 0.00000 -0.04491 0.54539 84 2PX 0.00000 0.00000 0.00000 0.63640 85 2PY 0.00000 0.00000 0.00000 0.00000 0.63640 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00000 -0.04148 0.45362 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.22875 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.22875 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XX 0.00000 -0.00045 -0.00236 0.00000 0.00000 92 4YY 0.00000 -0.00045 -0.00236 0.00000 0.00000 93 4ZZ 0.00000 -0.00045 -0.00236 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 2PZ 0.63640 87 3S 0.00000 0.67362 88 3PX 0.00000 0.00000 0.32821 89 3PY 0.00000 0.00000 0.00000 0.32821 90 3PZ 0.22875 0.00000 0.00000 0.00000 0.32821 91 4XX 0.00000 -0.00491 0.00000 0.00000 0.00000 92 4YY 0.00000 -0.00491 0.00000 0.00000 0.00000 93 4ZZ 0.00000 -0.00491 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 4XX 0.00093 92 4YY 0.00005 0.00093 93 4ZZ 0.00005 0.00005 0.00093 94 4XY 0.00000 0.00000 0.00000 0.00044 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00044 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 96 4YZ 0.00044 Gross orbital populations: 1 1 1 Mn 1S 2.00028 2 2S 2.00119 3 2PX 1.99938 4 2PY 1.99938 5 2PZ 1.99938 6 3S 2.06869 7 3PX 1.98921 8 3PY 1.98921 9 3PZ 1.98921 10 4S 0.17253 11 4PX 0.17117 12 4PY 0.17117 13 4PZ 0.17117 14 5S 0.01113 15 5PX 0.06217 16 5PY 0.06217 17 5PZ 0.06217 18 6XX 0.37361 19 6YY 0.37361 20 6ZZ 0.37361 21 6XY 0.58489 22 6XZ 0.58489 23 6YZ 0.58489 24 7XX 0.29079 25 7YY 0.29079 26 7ZZ 0.29079 27 7XY 0.39170 28 7XZ 0.39170 29 7YZ 0.39170 30 8F 0 0.00199 31 8F+1 0.00329 32 8F-1 0.00329 33 8F+2 0.00407 34 8F-2 0.00700 35 8F+3 0.00277 36 8F-3 0.00277 37 2 O 1S 1.99309 38 2S 0.95026 39 2PX 0.89458 40 2PY 0.89458 41 2PZ 0.89458 42 3S 1.04509 43 3PX 0.62278 44 3PY 0.62278 45 3PZ 0.62278 46 4XX -0.00416 47 4YY -0.00416 48 4ZZ -0.00416 49 4XY 0.00167 50 4XZ 0.00167 51 4YZ 0.00167 52 3 O 1S 1.99309 53 2S 0.95026 54 2PX 0.89458 55 2PY 0.89458 56 2PZ 0.89458 57 3S 1.04509 58 3PX 0.62278 59 3PY 0.62278 60 3PZ 0.62278 61 4XX -0.00416 62 4YY -0.00416 63 4ZZ -0.00416 64 4XY 0.00167 65 4XZ 0.00167 66 4YZ 0.00167 67 4 O 1S 1.99309 68 2S 0.95026 69 2PX 0.89458 70 2PY 0.89458 71 2PZ 0.89458 72 3S 1.04509 73 3PX 0.62278 74 3PY 0.62278 75 3PZ 0.62278 76 4XX -0.00416 77 4YY -0.00416 78 4ZZ -0.00416 79 4XY 0.00167 80 4XZ 0.00167 81 4YZ 0.00167 82 5 O 1S 1.99309 83 2S 0.95026 84 2PX 0.89458 85 2PY 0.89458 86 2PZ 0.89458 87 3S 1.04509 88 3PX 0.62278 89 3PY 0.62278 90 3PZ 0.62278 91 4XX -0.00416 92 4YY -0.00416 93 4ZZ -0.00416 94 4XY 0.00167 95 4XZ 0.00167 96 4YZ 0.00167 Condensed to atoms (all electrons): 1 2 3 4 5 1 Mn 22.770992 0.274191 0.274191 0.274191 0.274191 2 O 0.274191 8.258964 -0.000032 -0.000032 -0.000032 3 O 0.274191 -0.000032 8.258964 -0.000032 -0.000032 4 O 0.274191 -0.000032 -0.000032 8.258964 -0.000032 5 O 0.274191 -0.000032 -0.000032 -0.000032 8.258964 Mulliken charges: 1 1 Mn 1.132243 2 O -0.533061 3 O -0.533061 4 O -0.533061 5 O -0.533061 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mn 1.132243 2 O -0.533061 3 O -0.533061 4 O -0.533061 5 O -0.533061 Electronic spatial extent (au): = 485.2524 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.9822 YY= -45.9822 ZZ= -45.9822 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 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= 9.3805 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -201.7005 YYYY= -201.7005 ZZZZ= -201.7005 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -72.5240 XXZZ= -72.5240 YYZZ= -72.5240 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.993324135110D+02 E-N=-4.051166060300D+03 KE= 1.444979446853D+03 Symmetry A KE= 8.186782551770D+02 Symmetry B1 KE= 2.087670638920D+02 Symmetry B2 KE= 2.087670638920D+02 Symmetry B3 KE= 2.087670638920D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -235.529451 300.802540 2 (A)--O -27.387851 54.852683 3 (T)--O -23.466562 53.670006 4 (T)--O -23.466562 53.670006 5 (T)--O -23.466562 53.670006 6 (A)--O -19.009001 29.036022 7 (T)--O -19.008998 29.039132 8 (T)--O -19.008998 29.039132 9 (T)--O -19.008998 29.039132 10 (A)--O -3.142560 11.589158 11 (T)--O -1.993887 9.979197 12 (T)--O -1.993887 9.979197 13 (T)--O -1.993887 9.979197 14 (A)--O -0.725883 2.965159 15 (T)--O -0.713618 3.081717 16 (T)--O -0.713618 3.081717 17 (T)--O -0.713618 3.081717 18 (T)--O -0.213017 3.935336 19 (T)--O -0.213017 3.935336 20 (T)--O -0.213017 3.935336 21 (E)--O -0.195523 3.827860 22 (E)--O -0.195523 3.827860 23 (A)--O -0.177520 2.437845 24 (T)--O -0.139519 2.248090 25 (T)--O -0.139519 2.248090 26 (T)--O -0.139519 2.248090 27 (T)--O -0.100447 2.430054 28 (T)--O -0.100447 2.430054 29 (T)--O -0.100447 2.430054 30 (E)--V 0.002760 5.108577 31 (E)--V 0.002760 5.108577 32 (T)--V 0.045465 5.350326 33 (T)--V 0.045465 5.350326 34 (T)--V 0.045465 5.350326 35 (A)--V 0.180170 0.517361 36 (T)--V 0.215354 0.502171 37 (T)--V 0.215354 0.502171 38 (T)--V 0.215354 0.502171 39 (A)--V 0.425889 1.980402 40 (T)--V 0.622640 3.311342 41 (T)--V 0.622640 3.311342 42 (T)--V 0.622640 3.311342 43 (A)--V 0.946023 3.602976 44 (E)--V 1.006070 3.925405 45 (E)--V 1.006070 3.925405 46 (T)--V 1.042335 2.686954 47 (T)--V 1.042335 2.686954 48 (T)--V 1.042335 2.686954 49 (A)--V 1.127021 3.033940 50 (T)--V 1.139829 3.576973 51 (T)--V 1.139829 3.576973 52 (T)--V 1.139829 3.576973 53 (T)--V 1.238126 3.625045 54 (T)--V 1.238126 3.625045 55 (T)--V 1.238126 3.625045 56 (E)--V 1.454267 5.006181 57 (E)--V 1.454267 5.006181 58 (T)--V 1.475124 4.011946 59 (T)--V 1.475124 4.011946 60 (T)--V 1.475124 4.011946 61 (T)--V 1.694436 4.357076 62 (T)--V 1.694436 4.357076 63 (T)--V 1.694436 4.357076 64 (T)--V 1.770782 2.689756 65 (T)--V 1.770782 2.689756 66 (T)--V 1.770782 2.689756 67 (A)--V 1.783889 3.014760 68 (T)--V 1.922060 2.879915 69 (T)--V 1.922060 2.879915 70 (T)--V 1.922060 2.879915 71 (E)--V 1.981049 2.801679 72 (E)--V 1.981049 2.801679 73 (T)--V 1.982621 2.803087 74 (T)--V 1.982621 2.803087 75 (T)--V 1.982621 2.803087 76 (T)--V 2.133619 3.515332 77 (T)--V 2.133619 3.515332 78 (T)--V 2.133619 3.515332 79 (A)--V 2.148337 3.772707 80 (E)--V 2.378414 4.395837 81 (E)--V 2.378414 4.395837 82 (T)--V 2.454716 3.917081 83 (T)--V 2.454716 3.917081 84 (T)--V 2.454716 3.917081 85 (T)--V 2.703331 3.969185 86 (T)--V 2.703331 3.969185 87 (T)--V 2.703331 3.969185 88 (T)--V 2.949559 4.965543 89 (T)--V 2.949559 4.965543 90 (T)--V 2.949559 4.965543 91 (A)--V 3.414116 5.082093 92 (T)--V 3.751337 9.635327 93 (T)--V 3.751337 9.635327 94 (T)--V 3.751337 9.635327 95 (A)--V 3.980281 10.338816 96 (A)--V 16.704120 30.332142 Total kinetic energy from orbitals= 1.444979446853D+03 ******************************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: mno4- optimisation Storage needed: 28242 in NPA, 37213 in NBO ( 805306193 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Mn 1 S Cor( 1S) 2.00000 -229.55684 2 Mn 1 S Cor( 2S) 2.00000 -32.06185 3 Mn 1 S Cor( 3S) 1.99994 -4.38606 4 Mn 1 S Val( 4S) 0.29636 0.27493 5 Mn 1 S Ryd( 6S) 0.00110 0.89233 6 Mn 1 S Ryd( 5S) 0.00001 0.67437 7 Mn 1 S Ryd( 7S) 0.00000 16.60839 8 Mn 1 px Cor( 2p) 2.00000 -23.40735 9 Mn 1 px Cor( 3p) 1.99646 -2.03570 10 Mn 1 px Val( 4p) 0.19340 0.40083 11 Mn 1 px Ryd( 5p) 0.00484 0.58801 12 Mn 1 py Cor( 2p) 2.00000 -23.40735 13 Mn 1 py Cor( 3p) 1.99646 -2.03570 14 Mn 1 py Val( 4p) 0.19340 0.40083 15 Mn 1 py Ryd( 5p) 0.00484 0.58801 16 Mn 1 pz Cor( 2p) 2.00000 -23.40735 17 Mn 1 pz Cor( 3p) 1.99646 -2.03570 18 Mn 1 pz Val( 4p) 0.19340 0.40083 19 Mn 1 pz Ryd( 5p) 0.00484 0.58801 20 Mn 1 dxy Val( 3d) 0.99370 -0.08990 21 Mn 1 dxy Ryd( 4d) 0.00081 1.68419 22 Mn 1 dxz Val( 3d) 0.99370 -0.08990 23 Mn 1 dxz Ryd( 4d) 0.00081 1.68419 24 Mn 1 dyz Val( 3d) 0.99370 -0.08990 25 Mn 1 dyz Ryd( 4d) 0.00081 1.68419 26 Mn 1 dx2y2 Val( 3d) 0.98633 -0.09263 27 Mn 1 dx2y2 Ryd( 4d) 0.00001 1.54221 28 Mn 1 dz2 Val( 3d) 0.98633 -0.09263 29 Mn 1 dz2 Ryd( 4d) 0.00001 1.54221 30 Mn 1 f(0) Ryd( 4f) 0.00028 2.44203 31 Mn 1 f(C1) Ryd( 4f) 0.00053 2.44753 32 Mn 1 f(S1) Ryd( 4f) 0.00053 2.44753 33 Mn 1 f(C2) Ryd( 4f) 0.00068 2.45083 34 Mn 1 f(S2) Ryd( 4f) 0.00079 2.73601 35 Mn 1 f(C3) Ryd( 4f) 0.00043 2.44533 36 Mn 1 f(S3) Ryd( 4f) 0.00043 2.44533 37 O 2 S Cor( 1S) 1.99996 -18.80603 38 O 2 S Val( 2S) 1.91217 -0.84766 39 O 2 S Ryd( 3S) 0.00091 1.83457 40 O 2 S Ryd( 4S) 0.00002 3.70580 41 O 2 px Val( 2p) 1.54111 -0.10316 42 O 2 px Ryd( 3p) 0.00012 1.14776 43 O 2 py Val( 2p) 1.54111 -0.10316 44 O 2 py Ryd( 3p) 0.00012 1.14776 45 O 2 pz Val( 2p) 1.54111 -0.10316 46 O 2 pz Ryd( 3p) 0.00012 1.14776 47 O 2 dxy Ryd( 3d) 0.00064 2.13966 48 O 2 dxz Ryd( 3d) 0.00064 2.13966 49 O 2 dyz Ryd( 3d) 0.00064 2.13966 50 O 2 dx2y2 Ryd( 3d) 0.00050 2.07130 51 O 2 dz2 Ryd( 3d) 0.00050 2.07130 52 O 3 S Cor( 1S) 1.99996 -18.80603 53 O 3 S Val( 2S) 1.91217 -0.84766 54 O 3 S Ryd( 3S) 0.00091 1.83457 55 O 3 S Ryd( 4S) 0.00002 3.70580 56 O 3 px Val( 2p) 1.54111 -0.10316 57 O 3 px Ryd( 3p) 0.00012 1.14776 58 O 3 py Val( 2p) 1.54111 -0.10316 59 O 3 py Ryd( 3p) 0.00012 1.14776 60 O 3 pz Val( 2p) 1.54111 -0.10316 61 O 3 pz Ryd( 3p) 0.00012 1.14776 62 O 3 dxy Ryd( 3d) 0.00064 2.13966 63 O 3 dxz Ryd( 3d) 0.00064 2.13966 64 O 3 dyz Ryd( 3d) 0.00064 2.13966 65 O 3 dx2y2 Ryd( 3d) 0.00050 2.07130 66 O 3 dz2 Ryd( 3d) 0.00050 2.07130 67 O 4 S Cor( 1S) 1.99996 -18.80603 68 O 4 S Val( 2S) 1.91217 -0.84766 69 O 4 S Ryd( 3S) 0.00091 1.83457 70 O 4 S Ryd( 4S) 0.00002 3.70580 71 O 4 px Val( 2p) 1.54111 -0.10316 72 O 4 px Ryd( 3p) 0.00012 1.14776 73 O 4 py Val( 2p) 1.54111 -0.10316 74 O 4 py Ryd( 3p) 0.00012 1.14776 75 O 4 pz Val( 2p) 1.54111 -0.10316 76 O 4 pz Ryd( 3p) 0.00012 1.14776 77 O 4 dxy Ryd( 3d) 0.00064 2.13966 78 O 4 dxz Ryd( 3d) 0.00064 2.13966 79 O 4 dyz Ryd( 3d) 0.00064 2.13966 80 O 4 dx2y2 Ryd( 3d) 0.00050 2.07130 81 O 4 dz2 Ryd( 3d) 0.00050 2.07130 82 O 5 S Cor( 1S) 1.99996 -18.80603 83 O 5 S Val( 2S) 1.91217 -0.84766 84 O 5 S Ryd( 3S) 0.00091 1.83457 85 O 5 S Ryd( 4S) 0.00002 3.70580 86 O 5 px Val( 2p) 1.54111 -0.10316 87 O 5 px Ryd( 3p) 0.00012 1.14776 88 O 5 py Val( 2p) 1.54111 -0.10316 89 O 5 py Ryd( 3p) 0.00012 1.14776 90 O 5 pz Val( 2p) 1.54111 -0.10316 91 O 5 pz Ryd( 3p) 0.00012 1.14776 92 O 5 dxy Ryd( 3d) 0.00064 2.13966 93 O 5 dxz Ryd( 3d) 0.00064 2.13966 94 O 5 dyz Ryd( 3d) 0.00064 2.13966 95 O 5 dx2y2 Ryd( 3d) 0.00050 2.07130 96 O 5 dz2 Ryd( 3d) 0.00050 2.07130 WARNING: 3 low occupancy (<1.9990e) core orbitals found on Mn 1 WARNING: Population inversion found on atom Mn 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Mn 1 1.15863 17.98932 5.83034 0.02172 23.84137 O 2 -0.53966 1.99996 6.53548 0.00421 8.53966 O 3 -0.53966 1.99996 6.53548 0.00421 8.53966 O 4 -0.53966 1.99996 6.53548 0.00421 8.53966 O 5 -0.53966 1.99996 6.53548 0.00421 8.53966 ======================================================================= * Total * -1.00000 25.98915 31.97227 0.03858 58.00000 Natural Population -------------------------------------------------------- Core 25.98915 ( 99.9583% of 26) Valence 31.97227 ( 99.9133% of 32) Natural Minimal Basis 57.96142 ( 99.9335% of 58) Natural Rydberg Basis 0.03858 ( 0.0665% of 58) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Mn 1 [core]4S( 0.30)3d( 4.95)4p( 0.58)5p( 0.01) O 2 [core]2S( 1.91)2p( 4.62) O 3 [core]2S( 1.91)2p( 4.62) O 4 [core]2S( 1.91)2p( 4.62) O 5 [core]2S( 1.91)2p( 4.62) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 55.70374 2.29626 13 9 0 7 6 9 0.64 2(2) 1.90 55.56148 2.43852 13 11 0 5 7 9 0.64 3(3) 1.90 55.70374 2.29626 13 9 0 7 6 9 0.64 4(1) 1.80 55.70374 2.29626 13 9 0 7 3 9 0.64 5(2) 1.80 55.56148 2.43852 13 11 0 5 3 9 0.64 6(3) 1.80 55.70374 2.29626 13 9 0 7 3 9 0.64 7(1) 1.70 55.70373 2.29627 13 11 0 5 2 9 0.64 The hybrids on atom 3 are linearly dependent. An eigenvalue ( 0.000058) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.200 to 0.250 and the NBO search repeated. 8(2) 1.70 55.68572 2.31428 13 11 0 5 2 9 0.64 The hybrids on atom 2 are linearly dependent. An eigenvalue ( 0.000004) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.250 to 0.300 and the NBO search repeated. 9(3) 1.70 55.57499 2.42501 13 12 0 4 2 9 0.64 10(4) 1.70 55.68572 2.31428 13 11 0 5 2 9 0.64 11(5) 1.70 55.57499 2.42501 13 12 0 4 2 9 0.64 12(6) 1.70 55.68572 2.31428 13 11 0 5 2 9 0.64 13(7) 1.70 55.57499 2.42501 13 12 0 4 2 9 0.64 14(8) 1.70 55.68572 2.31428 13 11 0 5 2 9 0.64 15(9) 1.70 55.57499 2.42501 13 12 0 4 2 9 0.64 16(1) 1.60 54.51253 3.48747 13 4 0 12 0 9 0.64 17(2) 1.60 54.51253 3.48747 13 4 0 12 0 9 0.64 18(1) 1.50 54.51253 3.48747 13 4 0 12 0 9 0.64 19(2) 1.50 53.39798 4.60202 13 4 0 12 1 9 1.64 20(3) 1.50 54.51253 3.48747 13 4 0 12 0 9 0.64 21(1) 1.90 55.58962 2.41038 13 8 0 8 5 9 0.64 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 3 low occupancy (<1.9990e) core orbitals found on Mn 1 -------------------------------------------------------- Core 25.98915 ( 99.958% of 26) Valence Lewis 29.60047 ( 92.501% of 32) ================== ============================ Total Lewis 55.58962 ( 95.844% of 58) ----------------------------------------------------- Valence non-Lewis 2.39728 ( 4.133% of 58) Rydberg non-Lewis 0.01310 ( 0.023% of 58) ================== ============================ Total non-Lewis 2.41038 ( 4.156% of 58) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.95270) BD ( 1)Mn 1 - O 2 ( 33.57%) 0.5794*Mn 1 s( 24.93%)p 0.11( 2.78%)d 2.90( 72.20%) f 0.00( 0.09%) 0.0000 0.0000 0.0000 0.4991 0.0118 0.0000 0.0000 0.0000 0.0000 -0.0555 0.0344 0.0000 0.0000 0.0408 -0.0350 0.0000 0.0000 -0.1399 0.0330 0.4702 0.0047 -0.5030 -0.0018 0.4940 0.0022 0.0001 0.0000 0.0620 -0.0001 0.0075 -0.0036 0.0085 0.0000 0.0270 0.0072 0.0036 ( 66.43%) 0.8150* O 2 s( 5.19%)p18.26( 94.72%)d 0.02( 0.10%) 0.0000 -0.2275 0.0096 -0.0035 0.5619 0.0016 -0.5619 -0.0016 0.5619 0.0016 0.0180 -0.0180 0.0180 0.0000 0.0000 2. (1.93362) BD ( 2)Mn 1 - O 2 ( 20.73%) 0.4553*Mn 1 s( 0.00%)p 1.00( 36.95%)d 1.70( 62.95%) f 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4431 0.0164 0.0000 0.0000 0.4028 0.0159 0.0000 0.0000 -0.1021 -0.0017 -0.0276 0.0030 0.2439 -0.0117 0.2531 -0.0129 0.7070 -0.0017 0.0712 -0.0002 -0.0004 0.0112 0.0145 0.0132 0.0000 0.0135 -0.0159 ( 79.27%) 0.8904* O 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.7072 0.0002 0.7067 0.0002 -0.0004 0.0000 0.0000 -0.0090 -0.0090 -0.0184 0.0000 3. (1.92528) BD ( 3)Mn 1 - O 2 ( 20.05%) 0.4478*Mn 1 s( 0.00%)p 1.00( 40.52%)d 1.46( 59.36%) f 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1681 -0.0074 0.0000 0.0000 0.2180 0.0092 0.0000 0.0000 0.5735 0.0201 0.3110 -0.0167 0.1401 -0.0063 -0.1131 0.0049 0.0005 0.0000 0.6812 -0.0016 0.0047 0.0079 -0.0271 0.0000 0.0000 0.0040 0.0183 ( 79.95%) 0.8942* O 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.4078 -0.0001 0.4085 0.0001 0.8163 0.0002 -0.0104 -0.0052 0.0052 0.0000 -0.0184 4. (1.91908) BD ( 1)Mn 1 - O 3 ( 31.30%) 0.5595*Mn 1 s( 24.93%)p 0.48( 11.93%)d 2.53( 63.04%) f 0.00( 0.11%) 0.0000 0.0000 0.0000 -0.4991 -0.0118 0.0000 0.0000 0.0000 0.0000 -0.1103 0.0337 0.0000 0.0000 0.1378 -0.0327 0.0000 0.0000 0.2916 -0.0300 -0.4216 -0.0092 -0.4669 -0.0046 0.4815 0.0038 0.0000 0.0000 0.0525 -0.0001 -0.0068 -0.0051 -0.0058 0.0000 -0.0270 0.0058 0.0139 ( 68.70%) 0.8288* O 3 s( 5.19%)p18.26( 94.72%)d 0.02( 0.10%) 0.0000 0.2275 -0.0096 0.0035 0.5619 0.0016 -0.5619 -0.0016 -0.5619 -0.0016 -0.0180 -0.0180 0.0180 0.0000 0.0000 5. (1.93361) BD ( 2)Mn 1 - O 3 ( 20.73%) 0.4553*Mn 1 s( 0.00%)p 1.00( 36.95%)d 1.70( 62.96%) f 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4431 0.0164 0.0000 0.0000 0.4028 0.0159 0.0000 0.0000 -0.1019 -0.0016 -0.0274 0.0030 0.2439 -0.0117 0.2531 -0.0129 -0.7070 0.0017 0.0720 -0.0002 -0.0004 0.0112 0.0145 -0.0132 0.0000 0.0135 -0.0159 ( 79.27%) 0.8904* O 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.7072 0.0002 0.7067 0.0002 0.0004 0.0000 0.0000 -0.0090 -0.0090 0.0184 0.0000 6. (1.90352) BD ( 1)Mn 1 - O 4 ( 30.22%) 0.5497*Mn 1 s( 24.93%)p 0.66( 16.46%)d 2.35( 58.50%) f 0.00( 0.11%) 0.0000 0.0000 0.0000 0.4991 0.0118 0.0000 0.0000 0.0000 0.0000 -0.2811 0.0300 0.0000 0.0000 -0.2117 0.0313 0.0000 0.0000 0.1946 -0.0322 -0.4577 -0.0063 0.4436 0.0068 0.4220 0.0088 0.0000 0.0000 0.0224 -0.0001 -0.0074 -0.0097 -0.0155 0.0000 0.0270 0.0011 0.0030 ( 69.78%) 0.8353* O 4 s( 5.19%)p18.26( 94.72%)d 0.02( 0.10%) 0.0000 -0.2275 0.0096 -0.0035 0.5619 0.0016 0.5619 0.0016 -0.5619 -0.0016 -0.0180 0.0180 0.0180 0.0000 0.0000 7. (1.91954) BD ( 2)Mn 1 - O 4 ( 20.11%) 0.4485*Mn 1 s( 0.00%)p 1.00( 37.43%)d 1.67( 62.42%) f 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0039 0.0046 0.0000 0.0000 0.1842 0.0082 0.0000 0.0000 0.5830 0.0203 0.3135 -0.0170 0.1248 -0.0053 0.0666 0.0002 -0.0003 0.0000 -0.7111 0.0017 0.0047 -0.0126 -0.0284 0.0000 0.0000 -0.0084 0.0196 ( 79.89%) 0.8938* O 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.4078 0.0001 0.4085 0.0001 0.8163 0.0002 -0.0104 -0.0052 -0.0052 0.0000 0.0184 8. (1.88363) BD ( 1)Mn 1 - O 5 ( 29.17%) 0.5401*Mn 1 s( 24.93%)p 0.82( 20.53%)d 2.18( 54.45%) f 0.00( 0.09%) 0.0000 0.0000 0.0000 -0.4991 -0.0118 0.0000 0.0000 0.0000 0.0000 -0.2264 0.0307 0.0000 0.0000 -0.3086 0.0290 0.0000 0.0000 -0.2368 0.0307 0.4341 0.0075 0.4075 0.0096 0.4345 0.0072 0.0001 0.0000 0.0319 -0.0001 0.0070 -0.0082 -0.0013 0.0000 -0.0270 0.0025 -0.0074 ( 70.83%) 0.8416* O 5 s( 5.19%)p18.26( 94.72%)d 0.02( 0.10%) 0.0000 0.2275 -0.0096 0.0035 0.5619 0.0016 0.5619 0.0016 0.5619 0.0016 0.0180 0.0180 0.0180 0.0000 0.0000 9. (2.00000) CR ( 1)Mn 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 2)Mn 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99994) CR ( 3)Mn 1 s(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR ( 4)Mn 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99646) CR ( 5)Mn 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (2.00000) CR ( 6)Mn 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99646) CR ( 7)Mn 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (2.00000) CR ( 8)Mn 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99646) CR ( 9)Mn 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99996) CR ( 1) O 2 s(100.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99996) CR ( 1) O 3 s(100.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99996) CR ( 1) O 4 s(100.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99996) CR ( 1) O 5 s(100.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.22733) LP*( 1)Mn 1 s( 0.00%)p 1.00( 97.26%)d 0.03( 2.73%) f 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6573 0.0047 0.0000 0.0000 0.6575 -0.0047 0.0000 0.0000 -0.3290 0.0024 -0.0419 -0.0011 0.0837 0.0022 -0.0837 -0.0022 -0.0001 0.0000 -0.1075 0.0003 0.0016 0.0035 0.0034 0.0000 0.0000 0.0068 0.0015 23. (1.94233) LP ( 1) O 2 s( 94.81%)p 0.05( 5.19%)d 0.00( 0.00%) -0.0002 0.9737 0.0023 -0.0005 0.1315 -0.0033 -0.1315 0.0033 0.1315 -0.0033 -0.0027 0.0027 -0.0027 0.0000 0.0000 24. (1.94233) LP ( 1) O 3 s( 94.81%)p 0.05( 5.19%)d 0.00( 0.00%) -0.0002 0.9737 0.0023 -0.0005 -0.1315 0.0033 0.1315 -0.0033 0.1315 -0.0033 -0.0027 -0.0027 0.0027 0.0000 0.0000 25. (1.61504) LP ( 2) O 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.4078 -0.0003 -0.4085 0.0003 0.8163 -0.0007 -0.0094 0.0047 -0.0047 0.0000 -0.0172 26. (1.94233) LP ( 1) O 4 s( 94.81%)p 0.05( 5.19%)d 0.00( 0.00%) -0.0002 0.9737 0.0023 -0.0005 0.1315 -0.0033 0.1315 -0.0033 -0.1315 0.0033 0.0027 -0.0027 -0.0027 0.0000 0.0000 27. (1.61504) LP ( 2) O 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.7072 -0.0006 -0.7067 0.0006 0.0004 0.0000 0.0000 0.0082 -0.0082 -0.0172 0.0000 28. (1.94233) LP ( 1) O 5 s( 94.81%)p 0.05( 5.19%)d 0.00( 0.00%) -0.0002 0.9737 0.0023 -0.0005 -0.1315 0.0033 -0.1315 0.0033 -0.1315 0.0033 0.0027 0.0027 0.0027 0.0000 0.0000 29. (1.61504) LP ( 2) O 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.8163 -0.0007 -0.4082 0.0003 -0.4082 0.0003 0.0047 0.0047 -0.0094 0.0149 -0.0086 30. (1.61504) LP ( 3) O 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7070 -0.0006 -0.7070 0.0006 0.0082 -0.0082 0.0000 -0.0086 -0.0149 31. (0.00199) RY*( 1)Mn 1 s( 0.00%)p 1.00( 4.97%)d 5.47( 27.18%) f13.66( 67.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0335 0.1106 0.0000 0.0000 -0.0134 0.0443 0.0000 0.0000 0.0536 -0.1769 0.0184 0.4319 -0.0046 -0.1082 -0.0115 -0.2702 0.0000 0.0000 -0.0101 0.0000 -0.0851 0.2569 0.5646 -0.0006 0.0000 0.2663 -0.4643 32. (0.00134) RY*( 2)Mn 1 s( 0.00%)p 1.00( 11.73%)d 5.93( 69.60%) f 1.59( 18.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0118 -0.1299 0.0000 0.0000 0.0236 -0.2593 0.0000 0.0000 0.0163 -0.1796 0.0138 0.4391 0.0199 0.6338 0.0100 0.3174 0.0000 0.0000 0.0065 0.0000 -0.0864 -0.2603 0.1797 -0.0005 0.0000 -0.2806 0.0186 33. (0.00129) RY*( 3)Mn 1 s( 97.92%)p 0.00( 0.00%)d 0.00( 0.00%) f 0.02( 2.08%) 0.0000 0.0000 0.0000 -0.0311 0.9891 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1442 0.0000 0.0000 34. (0.00106) RY*( 4)Mn 1 s( 0.00%)p 1.00( 9.60%)d 5.98( 57.44%) f 3.43( 32.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0011 -0.3062 0.0000 0.0000 0.0002 0.0467 0.0000 0.0000 0.0000 -0.0047 0.0003 0.0115 -0.0030 -0.1142 0.0199 0.7488 0.0000 0.0000 -0.0126 0.0000 -0.0023 0.5280 0.0083 0.0000 0.0000 0.2226 -0.0348 35. (0.00102) RY*( 5)Mn 1 s( 0.00%)p 0.00( 0.00%)d 1.00( 0.03%) f99.99( 99.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0006 0.0000 0.0014 0.0000 -0.0004 0.0000 0.0000 -0.0186 0.0000 0.0000 0.0000 -0.0003 -0.0001 -0.0002 0.9998 0.0000 -0.0001 0.0001 36. (0.00095) RY*( 6)Mn 1 s( 0.00%)p 1.00( 10.90%)d 5.97( 65.12%) f 2.20( 23.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0027 -0.0685 0.0000 0.0000 0.0098 0.2501 0.0000 0.0000 -0.0080 -0.2040 0.0123 0.4988 -0.0151 -0.6115 0.0041 0.1674 0.0000 0.0000 0.0057 0.0000 -0.0981 -0.3190 -0.2119 -0.0012 0.0000 -0.2887 0.0119 37. (0.00083) RY*( 7)Mn 1 s( 0.00%)p 1.00( 4.93%)d 5.95( 29.35%) f13.32( 65.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0080 -0.1049 0.0000 0.0000 0.0052 0.0683 0.0000 0.0000 0.0140 0.1827 -0.0102 -0.4468 -0.0038 -0.1669 0.0058 0.2566 0.0000 0.0000 0.0053 0.0000 0.0879 -0.3495 0.4887 0.0008 0.0000 -0.3346 -0.4201 38. (0.00001) RY*( 8)Mn 1 s( 0.00%)p 1.00( 85.22%)d 0.17( 14.78%) f 0.00( 0.00%) 39. (0.00001) RY*( 9)Mn 1 s(100.00%) 40. (0.00000) RY*(10)Mn 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 41. (0.00000) RY*(11)Mn 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 42. (0.00000) RY*(12)Mn 1 s( 0.00%)p 1.00( 0.46%)d 5.97( 2.77%) f99.99( 96.77%) 43. (0.00001) RY*(13)Mn 1 s( 0.00%)p 1.00( 85.22%)d 0.17( 14.78%) f 0.00( 0.00%) 44. (0.00001) RY*(14)Mn 1 s( 0.00%)p 1.00( 85.22%)d 0.17( 14.78%) f 0.00( 0.00%) 45. (0.00000) RY*(15)Mn 1 s(100.00%) 46. (0.00001) RY*(16)Mn 1 s( 2.37%)p 0.00( 0.00%)d 0.00( 0.00%) f41.18( 97.63%) 47. (0.00000) RY*(17)Mn 1 s( 0.00%)p 1.00( 0.46%)d 5.98( 2.77%) f99.99( 96.77%) 48. (0.00000) RY*(18)Mn 1 s( 0.00%)p 1.00( 0.46%)d 5.97( 2.77%) f99.99( 96.77%) 49. (0.00068) RY*( 1) O 2 s( 96.69%)p 0.02( 1.90%)d 0.01( 1.41%) 0.0000 -0.0023 0.9797 0.0844 -0.0033 -0.0794 0.0033 0.0794 -0.0033 -0.0794 -0.0687 0.0687 -0.0687 0.0000 0.0000 50. (0.00015) RY*( 2) O 2 s( 0.00%)p 1.00( 57.64%)d 0.73( 42.36%) 0.0000 0.0000 0.0000 0.0000 -0.0096 0.5374 -0.0096 0.5362 0.0000 -0.0012 0.0009 -0.3897 -0.3905 -0.3453 0.0007 51. (0.00015) RY*( 3) O 2 s( 0.00%)p 1.00( 57.64%)d 0.73( 42.36%) 0.0000 0.0000 0.0000 0.0000 0.0055 -0.3089 -0.0056 0.3109 -0.0111 0.6198 -0.4504 -0.2260 0.2245 -0.0007 -0.3453 52. (0.00011) RY*( 4) O 2 s( 6.72%)p13.42( 90.11%)d 0.47( 3.18%) 0.0000 0.0078 0.1359 0.2205 -0.0041 0.5480 0.0041 -0.5480 -0.0041 0.5480 0.1029 -0.1029 0.1029 0.0000 0.0000 53. (0.00001) RY*( 5) O 2 s( 1.57%)p17.66( 27.71%)d45.07( 70.72%) 54. (0.00001) RY*( 6) O 2 s( 1.88%)p13.98( 26.21%)d38.35( 71.92%) 55. (0.00001) RY*( 7) O 2 s( 2.84%)p 7.67( 21.81%)d26.50( 75.34%) 56. (0.00001) RY*( 8) O 2 s( 0.00%)p 1.00( 7.65%)d12.08( 92.35%) 57. (0.00001) RY*( 9) O 2 s( 0.00%)p 1.00( 7.33%)d12.65( 92.67%) 58. (0.00000) RY*(10) O 2 s( 90.31%)p 0.02( 2.20%)d 0.08( 7.49%) 59. (0.00068) RY*( 1) O 3 s( 96.69%)p 0.02( 1.90%)d 0.01( 1.41%) 0.0000 -0.0023 0.9797 0.0844 0.0033 0.0794 -0.0033 -0.0794 -0.0033 -0.0794 -0.0687 -0.0687 0.0687 0.0000 0.0000 60. (0.00015) RY*( 2) O 3 s( 0.00%)p 1.00( 57.66%)d 0.73( 42.34%) 0.0000 0.0000 0.0000 0.0000 -0.0101 0.5705 -0.0090 0.4953 -0.0011 0.0752 -0.0536 -0.3605 -0.4141 0.3428 -0.0398 61. (0.00014) RY*( 3) O 3 s( 0.00%)p 1.00( 59.01%)d 0.69( 40.99%) 0.0000 0.0000 0.0000 0.0000 -0.0035 0.2470 0.0058 -0.3757 -0.0092 0.6227 -0.4438 0.2687 -0.1751 -0.0414 -0.3292 62. (0.00011) RY*( 4) O 3 s( 6.72%)p13.42( 90.11%)d 0.47( 3.18%) 0.0000 0.0078 0.1359 0.2205 0.0041 -0.5480 -0.0041 0.5480 -0.0041 0.5480 0.1029 0.1029 -0.1029 0.0000 0.0000 63. (0.00001) RY*( 5) O 3 s( 0.00%)p 1.00( 8.79%)d10.37( 91.21%) 64. (0.00001) RY*( 6) O 3 s( 0.31%)p81.38( 25.14%)d99.99( 74.55%) 65. (0.00001) RY*( 7) O 3 s( 0.29%)p83.01( 24.04%)d99.99( 75.67%) 66. (0.00001) RY*( 8) O 3 s( 0.36%)p60.57( 21.80%)d99.99( 77.84%) 67. (0.00001) RY*( 9) O 3 s( 0.02%)p99.99( 7.41%)d99.99( 92.57%) 68. (0.00000) RY*(10) O 3 s( 95.62%)p 0.05( 4.33%)d 0.00( 0.05%) 69. (0.00068) RY*( 1) O 4 s( 96.69%)p 0.02( 1.90%)d 0.01( 1.41%) 0.0000 -0.0023 0.9797 0.0844 -0.0033 -0.0794 -0.0033 -0.0794 0.0033 0.0794 0.0687 -0.0687 -0.0687 0.0000 0.0000 70. (0.00015) RY*( 2) O 4 s( 0.00%)p 1.00( 57.97%)d 0.73( 42.03%) 0.0000 0.0000 0.0000 0.0000 -0.0088 0.5347 -0.0009 0.0072 -0.0097 0.5418 -0.3938 -0.0089 -0.3849 -0.1610 0.3019 71. (0.00014) RY*( 3) O 4 s( 0.00%)p 1.00( 58.70%)d 0.70( 41.30%) 0.0000 0.0000 0.0000 0.0000 0.0043 -0.3244 -0.0097 0.6253 -0.0054 0.3009 -0.2187 -0.4478 0.2291 0.2899 0.1677 72. (0.00011) RY*( 4) O 4 s( 6.72%)p13.42( 90.11%)d 0.47( 3.18%) 0.0000 0.0078 0.1359 0.2205 -0.0041 0.5480 -0.0041 0.5480 0.0041 -0.5480 -0.1029 0.1029 0.1029 0.0000 0.0000 73. (0.00001) RY*( 5) O 4 s( 1.70%)p15.83( 26.98%)d41.84( 71.32%) 74. (0.00001) RY*( 6) O 4 s( 2.21%)p10.64( 23.55%)d33.55( 74.24%) 75. (0.00001) RY*( 7) O 4 s( 2.36%)p 9.93( 23.46%)d31.40( 74.18%) 76. (0.00001) RY*( 8) O 4 s( 0.00%)p 1.00( 8.33%)d11.01( 91.67%) 77. (0.00001) RY*( 9) O 4 s( 0.01%)p 1.00( 7.01%)d13.27( 92.99%) 78. (0.00000) RY*(10) O 4 s( 90.31%)p 0.02( 2.20%)d 0.08( 7.49%) 79. (0.00068) RY*( 1) O 5 s( 96.69%)p 0.02( 1.90%)d 0.01( 1.41%) 0.0000 -0.0023 0.9797 0.0844 0.0033 0.0794 0.0033 0.0794 0.0033 0.0794 0.0687 0.0687 0.0687 0.0000 0.0000 80. (0.00014) RY*( 2) O 5 s( 0.00%)p 1.00( 59.03%)d 0.69( 40.97%) 0.0000 0.0000 0.0000 0.0000 -0.0085 0.5772 0.0011 -0.0759 0.0074 -0.5012 0.3572 0.0541 -0.4114 0.1993 -0.2650 81. (0.00014) RY*( 3) O 5 s( 0.00%)p 1.00( 59.03%)d 0.69( 40.97%) 0.0000 0.0000 0.0000 0.0000 0.0036 -0.2455 -0.0092 0.6226 0.0056 -0.3771 0.2688 -0.4438 0.1750 -0.2650 -0.1993 82. (0.00011) RY*( 4) O 5 s( 6.72%)p13.42( 90.11%)d 0.47( 3.18%) 0.0000 0.0078 0.1359 0.2205 0.0041 -0.5480 0.0041 -0.5480 0.0041 -0.5480 -0.1029 -0.1029 -0.1029 0.0000 0.0000 83. (0.00001) RY*( 5) O 5 s( 1.70%)p15.54( 26.34%)d42.44( 71.96%) 84. (0.00001) RY*( 6) O 5 s( 2.00%)p12.50( 24.96%)d36.58( 73.05%) 85. (0.00001) RY*( 7) O 5 s( 2.60%)p 8.59( 22.31%)d28.93( 75.10%) 86. (0.00001) RY*( 8) O 5 s( 0.00%)p 1.00( 7.25%)d12.79( 92.75%) 87. (0.00001) RY*( 9) O 5 s( 0.00%)p 1.00( 7.06%)d13.16( 92.94%) 88. (0.00000) RY*(10) O 5 s( 90.31%)p 0.02( 2.20%)d 0.08( 7.49%) 89. (0.20566) BD*( 1)Mn 1 - O 2 ( 66.43%) 0.8150*Mn 1 s( 24.93%)p 0.11( 2.78%)d 2.90( 72.20%) f 0.00( 0.09%) 0.0000 0.0000 0.0000 0.4991 0.0118 0.0000 0.0000 0.0000 0.0000 -0.0555 0.0344 0.0000 0.0000 0.0408 -0.0350 0.0000 0.0000 -0.1399 0.0330 0.4702 0.0047 -0.5030 -0.0018 0.4940 0.0022 0.0001 0.0000 0.0620 -0.0001 0.0075 -0.0036 0.0085 0.0000 0.0270 0.0072 0.0036 ( 33.57%) -0.5794* O 2 s( 5.19%)p18.26( 94.72%)d 0.02( 0.10%) 0.0000 -0.2275 0.0096 -0.0035 0.5619 0.0016 -0.5619 -0.0016 0.5619 0.0016 0.0180 -0.0180 0.0180 0.0000 0.0000 90. (0.39659) BD*( 2)Mn 1 - O 2 ( 79.27%) 0.8904*Mn 1 s( 0.00%)p 1.00( 36.95%)d 1.70( 62.95%) f 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4431 0.0164 0.0000 0.0000 0.4028 0.0159 0.0000 0.0000 -0.1021 -0.0017 -0.0276 0.0030 0.2439 -0.0117 0.2531 -0.0129 0.7070 -0.0017 0.0712 -0.0002 -0.0004 0.0112 0.0145 0.0132 0.0000 0.0135 -0.0159 ( 20.73%) -0.4553* O 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.7072 0.0002 0.7067 0.0002 -0.0004 0.0000 0.0000 -0.0090 -0.0090 -0.0184 0.0000 91. (0.37787) BD*( 3)Mn 1 - O 2 ( 79.95%) 0.8942*Mn 1 s( 0.00%)p 1.00( 40.52%)d 1.46( 59.36%) f 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1681 -0.0074 0.0000 0.0000 0.2180 0.0092 0.0000 0.0000 0.5735 0.0201 0.3110 -0.0167 0.1401 -0.0063 -0.1131 0.0049 0.0005 0.0000 0.6812 -0.0016 0.0047 0.0079 -0.0271 0.0000 0.0000 0.0040 0.0183 ( 20.05%) -0.4478* O 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.4078 -0.0001 0.4085 0.0001 0.8163 0.0002 -0.0104 -0.0052 0.0052 0.0000 -0.0184 92. (0.15257) BD*( 1)Mn 1 - O 3 ( 68.70%) 0.8288*Mn 1 s( 24.93%)p 0.48( 11.93%)d 2.53( 63.04%) f 0.00( 0.11%) 0.0000 0.0000 0.0000 -0.4991 -0.0118 0.0000 0.0000 0.0000 0.0000 -0.1103 0.0337 0.0000 0.0000 0.1378 -0.0327 0.0000 0.0000 0.2916 -0.0300 -0.4216 -0.0092 -0.4669 -0.0046 0.4815 0.0038 0.0000 0.0000 0.0525 -0.0001 -0.0068 -0.0051 -0.0058 0.0000 -0.0270 0.0058 0.0139 ( 31.30%) -0.5595* O 3 s( 5.19%)p18.26( 94.72%)d 0.02( 0.10%) 0.0000 0.2275 -0.0096 0.0035 0.5619 0.0016 -0.5619 -0.0016 -0.5619 -0.0016 -0.0180 -0.0180 0.0180 0.0000 0.0000 93. (0.39662) BD*( 2)Mn 1 - O 3 ( 79.27%) 0.8904*Mn 1 s( 0.00%)p 1.00( 36.95%)d 1.70( 62.96%) f 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4431 0.0164 0.0000 0.0000 0.4028 0.0159 0.0000 0.0000 -0.1019 -0.0016 -0.0274 0.0030 0.2439 -0.0117 0.2531 -0.0129 -0.7070 0.0017 0.0720 -0.0002 -0.0004 0.0112 0.0145 -0.0132 0.0000 0.0135 -0.0159 ( 20.73%) -0.4553* O 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.7072 0.0002 0.7067 0.0002 0.0004 0.0000 0.0000 -0.0090 -0.0090 0.0184 0.0000 94. (0.12527) BD*( 1)Mn 1 - O 4 ( 69.78%) 0.8353*Mn 1 s( 24.93%)p 0.66( 16.46%)d 2.35( 58.50%) f 0.00( 0.11%) 0.0000 0.0000 0.0000 0.4991 0.0118 0.0000 0.0000 0.0000 0.0000 -0.2811 0.0300 0.0000 0.0000 -0.2117 0.0313 0.0000 0.0000 0.1946 -0.0322 -0.4577 -0.0063 0.4436 0.0068 0.4220 0.0088 0.0000 0.0000 0.0224 -0.0001 -0.0074 -0.0097 -0.0155 0.0000 0.0270 0.0011 0.0030 ( 30.22%) -0.5497* O 4 s( 5.19%)p18.26( 94.72%)d 0.02( 0.10%) 0.0000 -0.2275 0.0096 -0.0035 0.5619 0.0016 0.5619 0.0016 -0.5619 -0.0016 -0.0180 0.0180 0.0180 0.0000 0.0000 95. (0.40549) BD*( 2)Mn 1 - O 4 ( 79.89%) 0.8938*Mn 1 s( 0.00%)p 1.00( 37.43%)d 1.67( 62.42%) f 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0039 0.0046 0.0000 0.0000 0.1842 0.0082 0.0000 0.0000 0.5830 0.0203 0.3135 -0.0170 0.1248 -0.0053 0.0666 0.0002 -0.0003 0.0000 -0.7111 0.0017 0.0047 -0.0126 -0.0284 0.0000 0.0000 -0.0084 0.0196 ( 20.11%) -0.4485* O 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.4078 0.0001 0.4085 0.0001 0.8163 0.0002 -0.0104 -0.0052 -0.0052 0.0000 0.0184 96. (0.10989) BD*( 1)Mn 1 - O 5 ( 70.83%) 0.8416*Mn 1 s( 24.93%)p 0.82( 20.53%)d 2.18( 54.45%) f 0.00( 0.09%) 0.0000 0.0000 0.0000 -0.4991 -0.0118 0.0000 0.0000 0.0000 0.0000 -0.2264 0.0307 0.0000 0.0000 -0.3086 0.0290 0.0000 0.0000 -0.2368 0.0307 0.4341 0.0075 0.4075 0.0096 0.4345 0.0072 0.0001 0.0000 0.0319 -0.0001 0.0070 -0.0082 -0.0013 0.0000 -0.0270 0.0025 -0.0074 ( 29.17%) -0.5401* O 5 s( 5.19%)p18.26( 94.72%)d 0.02( 0.10%) 0.0000 0.2275 -0.0096 0.0035 0.5619 0.0016 0.5619 0.0016 0.5619 0.0016 0.0180 0.0180 0.0180 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2)Mn 1 - O 2 54.7 315.0 99.5 42.3 93.3 90.0 45.0 90.0 3. BD ( 3)Mn 1 - O 2 54.7 315.0 25.8 127.7 80.4 35.3 134.9 90.0 5. BD ( 2)Mn 1 - O 3 54.7 135.0 99.5 42.3 97.6 90.0 45.0 90.0 7. BD ( 2)Mn 1 - O 4 125.3 45.0 17.7 89.8 112.0 35.3 45.1 90.0 22. LP*( 1)Mn 1 -- -- 109.5 135.0 -- -- -- -- 25. LP ( 2) O 3 -- -- 35.3 314.9 -- -- -- -- 27. LP ( 2) O 4 -- -- 90.0 315.0 -- -- -- -- 29. LP ( 2) O 5 -- -- 114.1 333.4 -- -- -- -- 30. LP ( 3) O 5 -- -- 135.0 90.0 -- -- -- -- 90. BD*( 2)Mn 1 - O 2 54.7 315.0 99.5 42.3 93.3 90.0 45.0 90.0 91. BD*( 3)Mn 1 - O 2 54.7 315.0 25.8 127.7 80.4 35.3 134.9 90.0 93. BD*( 2)Mn 1 - O 3 54.7 135.0 99.5 42.3 97.6 90.0 45.0 90.0 95. BD*( 2)Mn 1 - O 4 125.3 45.0 17.7 89.8 112.0 35.3 45.1 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Mn 1 - O 2 / 22. LP*( 1)Mn 1 2.48 0.67 0.038 1. BD ( 1)Mn 1 - O 2 / 33. RY*( 3)Mn 1 0.57 1.23 0.024 1. BD ( 1)Mn 1 - O 2 / 89. BD*( 1)Mn 1 - O 2 1.40 0.44 0.023 1. BD ( 1)Mn 1 - O 2 / 92. BD*( 1)Mn 1 - O 3 5.79 0.49 0.049 1. BD ( 1)Mn 1 - O 2 / 94. BD*( 1)Mn 1 - O 4 3.32 0.52 0.038 1. BD ( 1)Mn 1 - O 2 / 95. BD*( 2)Mn 1 - O 4 0.60 0.40 0.015 1. BD ( 1)Mn 1 - O 2 / 96. BD*( 1)Mn 1 - O 5 2.73 0.53 0.035 2. BD ( 2)Mn 1 - O 2 / 90. BD*( 2)Mn 1 - O 2 1.11 0.25 0.016 2. BD ( 2)Mn 1 - O 2 / 91. BD*( 3)Mn 1 - O 2 0.62 0.27 0.012 2. BD ( 2)Mn 1 - O 2 / 93. BD*( 2)Mn 1 - O 3 13.04 0.25 0.056 2. BD ( 2)Mn 1 - O 2 / 94. BD*( 1)Mn 1 - O 4 8.89 0.37 0.052 2. BD ( 2)Mn 1 - O 2 / 96. BD*( 1)Mn 1 - O 5 5.18 0.39 0.040 3. BD ( 3)Mn 1 - O 2 / 44. RY*( 14)Mn 1 0.77 0.73 0.022 3. BD ( 3)Mn 1 - O 2 / 89. BD*( 1)Mn 1 - O 2 0.56 0.29 0.012 3. BD ( 3)Mn 1 - O 2 / 91. BD*( 3)Mn 1 - O 2 1.69 0.26 0.020 3. BD ( 3)Mn 1 - O 2 / 92. BD*( 1)Mn 1 - O 3 8.78 0.34 0.050 3. BD ( 3)Mn 1 - O 2 / 94. BD*( 1)Mn 1 - O 4 2.30 0.37 0.026 3. BD ( 3)Mn 1 - O 2 / 95. BD*( 2)Mn 1 - O 4 14.89 0.25 0.060 3. BD ( 3)Mn 1 - O 2 / 96. BD*( 1)Mn 1 - O 5 4.09 0.39 0.036 4. BD ( 1)Mn 1 - O 3 / 22. LP*( 1)Mn 1 1.04 0.66 0.024 4. BD ( 1)Mn 1 - O 3 / 89. BD*( 1)Mn 1 - O 2 5.85 0.44 0.047 4. BD ( 1)Mn 1 - O 3 / 91. BD*( 3)Mn 1 - O 2 4.42 0.41 0.041 4. BD ( 1)Mn 1 - O 3 / 92. BD*( 1)Mn 1 - O 3 2.52 0.49 0.032 4. BD ( 1)Mn 1 - O 3 / 94. BD*( 1)Mn 1 - O 4 1.84 0.51 0.028 4. BD ( 1)Mn 1 - O 3 / 95. BD*( 2)Mn 1 - O 4 3.05 0.40 0.034 4. BD ( 1)Mn 1 - O 3 / 96. BD*( 1)Mn 1 - O 5 1.09 0.53 0.022 5. BD ( 2)Mn 1 - O 3 / 90. BD*( 2)Mn 1 - O 2 13.04 0.25 0.056 5. BD ( 2)Mn 1 - O 3 / 91. BD*( 3)Mn 1 - O 2 0.62 0.27 0.012 5. BD ( 2)Mn 1 - O 3 / 93. BD*( 2)Mn 1 - O 3 1.11 0.25 0.016 5. BD ( 2)Mn 1 - O 3 / 94. BD*( 1)Mn 1 - O 4 8.89 0.37 0.052 5. BD ( 2)Mn 1 - O 3 / 96. BD*( 1)Mn 1 - O 5 5.18 0.39 0.040 6. BD ( 1)Mn 1 - O 4 / 89. BD*( 1)Mn 1 - O 2 3.41 0.44 0.035 6. BD ( 1)Mn 1 - O 4 / 90. BD*( 2)Mn 1 - O 2 4.68 0.39 0.042 6. BD ( 1)Mn 1 - O 4 / 91. BD*( 3)Mn 1 - O 2 1.03 0.41 0.020 6. BD ( 1)Mn 1 - O 4 / 92. BD*( 1)Mn 1 - O 3 1.87 0.49 0.027 6. BD ( 1)Mn 1 - O 4 / 93. BD*( 2)Mn 1 - O 3 4.68 0.39 0.042 6. BD ( 1)Mn 1 - O 4 / 94. BD*( 1)Mn 1 - O 4 3.05 0.51 0.036 6. BD ( 1)Mn 1 - O 4 / 96. BD*( 1)Mn 1 - O 5 1.12 0.53 0.022 7. BD ( 2)Mn 1 - O 4 / 44. RY*( 14)Mn 1 0.81 0.73 0.022 7. BD ( 2)Mn 1 - O 4 / 89. BD*( 1)Mn 1 - O 2 1.49 0.29 0.019 7. BD ( 2)Mn 1 - O 4 / 90. BD*( 2)Mn 1 - O 2 0.80 0.25 0.014 7. BD ( 2)Mn 1 - O 4 / 91. BD*( 3)Mn 1 - O 2 16.33 0.26 0.063 7. BD ( 2)Mn 1 - O 4 / 92. BD*( 1)Mn 1 - O 3 6.77 0.34 0.044 7. BD ( 2)Mn 1 - O 4 / 93. BD*( 2)Mn 1 - O 3 0.80 0.25 0.014 7. BD ( 2)Mn 1 - O 4 / 94. BD*( 1)Mn 1 - O 4 2.07 0.37 0.025 7. BD ( 2)Mn 1 - O 4 / 95. BD*( 2)Mn 1 - O 4 1.42 0.25 0.018 7. BD ( 2)Mn 1 - O 4 / 96. BD*( 1)Mn 1 - O 5 4.72 0.38 0.038 8. BD ( 1)Mn 1 - O 5 / 89. BD*( 1)Mn 1 - O 2 2.82 0.43 0.032 8. BD ( 1)Mn 1 - O 5 / 90. BD*( 2)Mn 1 - O 2 4.42 0.39 0.040 8. BD ( 1)Mn 1 - O 5 / 91. BD*( 3)Mn 1 - O 2 2.27 0.41 0.029 8. BD ( 1)Mn 1 - O 5 / 92. BD*( 1)Mn 1 - O 3 1.12 0.48 0.021 8. BD ( 1)Mn 1 - O 5 / 93. BD*( 2)Mn 1 - O 3 4.42 0.39 0.040 8. BD ( 1)Mn 1 - O 5 / 94. BD*( 1)Mn 1 - O 4 1.13 0.51 0.022 8. BD ( 1)Mn 1 - O 5 / 95. BD*( 2)Mn 1 - O 4 4.43 0.39 0.040 8. BD ( 1)Mn 1 - O 5 / 96. BD*( 1)Mn 1 - O 5 3.46 0.53 0.038 11. CR ( 3)Mn 1 / 89. BD*( 1)Mn 1 - O 2 0.73 4.54 0.054 11. CR ( 3)Mn 1 / 92. BD*( 1)Mn 1 - O 3 0.60 4.59 0.049 11. CR ( 3)Mn 1 / 94. BD*( 1)Mn 1 - O 4 0.54 4.62 0.046 13. CR ( 5)Mn 1 / 89. BD*( 1)Mn 1 - O 2 1.32 2.19 0.051 13. CR ( 5)Mn 1 / 92. BD*( 1)Mn 1 - O 3 1.16 2.24 0.047 13. CR ( 5)Mn 1 / 94. BD*( 1)Mn 1 - O 4 0.85 2.27 0.040 13. CR ( 5)Mn 1 / 96. BD*( 1)Mn 1 - O 5 0.90 2.29 0.042 15. CR ( 7)Mn 1 / 89. BD*( 1)Mn 1 - O 2 1.35 2.19 0.051 15. CR ( 7)Mn 1 / 92. BD*( 1)Mn 1 - O 3 1.11 2.24 0.046 15. CR ( 7)Mn 1 / 94. BD*( 1)Mn 1 - O 4 0.96 2.27 0.043 15. CR ( 7)Mn 1 / 96. BD*( 1)Mn 1 - O 5 0.78 2.29 0.039 17. CR ( 9)Mn 1 / 89. BD*( 1)Mn 1 - O 2 1.18 2.19 0.048 17. CR ( 9)Mn 1 / 92. BD*( 1)Mn 1 - O 3 0.87 2.24 0.041 17. CR ( 9)Mn 1 / 94. BD*( 1)Mn 1 - O 4 0.99 2.27 0.044 17. CR ( 9)Mn 1 / 96. BD*( 1)Mn 1 - O 5 0.88 2.29 0.041 18. CR ( 1) O 2 / 22. LP*( 1)Mn 1 5.70 19.19 0.314 19. CR ( 1) O 3 / 22. LP*( 1)Mn 1 2.05 19.19 0.188 19. CR ( 1) O 3 / 91. BD*( 3)Mn 1 - O 2 1.22 18.94 0.150 19. CR ( 1) O 3 / 95. BD*( 2)Mn 1 - O 4 0.80 18.92 0.123 20. CR ( 1) O 4 / 90. BD*( 2)Mn 1 - O 2 1.18 18.92 0.149 20. CR ( 1) O 4 / 93. BD*( 2)Mn 1 - O 3 1.18 18.92 0.149 21. CR ( 1) O 5 / 90. BD*( 2)Mn 1 - O 2 0.71 18.92 0.115 21. CR ( 1) O 5 / 91. BD*( 3)Mn 1 - O 2 0.52 18.94 0.098 21. CR ( 1) O 5 / 93. BD*( 2)Mn 1 - O 3 0.71 18.92 0.115 21. CR ( 1) O 5 / 95. BD*( 2)Mn 1 - O 4 0.74 18.92 0.118 22. LP*( 1)Mn 1 / 34. RY*( 4)Mn 1 0.63 1.57 0.083 22. LP*( 1)Mn 1 / 36. RY*( 6)Mn 1 1.23 1.50 0.113 22. LP*( 1)Mn 1 / 38. RY*( 8)Mn 1 5.35 0.21 0.089 22. LP*( 1)Mn 1 / 43. RY*( 13)Mn 1 5.35 0.21 0.089 22. LP*( 1)Mn 1 / 44. RY*( 14)Mn 1 1.34 0.21 0.045 23. LP ( 1) O 2 / 22. LP*( 1)Mn 1 34.87 1.19 0.190 23. LP ( 1) O 2 / 34. RY*( 4)Mn 1 0.54 2.76 0.035 23. LP ( 1) O 2 / 36. RY*( 6)Mn 1 1.07 2.69 0.049 23. LP ( 1) O 2 / 89. BD*( 1)Mn 1 - O 2 0.93 0.96 0.028 23. LP ( 1) O 2 / 92. BD*( 1)Mn 1 - O 3 1.99 1.01 0.041 23. LP ( 1) O 2 / 94. BD*( 1)Mn 1 - O 4 0.80 1.04 0.026 23. LP ( 1) O 2 / 95. BD*( 2)Mn 1 - O 4 1.37 0.92 0.035 23. LP ( 1) O 2 / 96. BD*( 1)Mn 1 - O 5 0.67 1.06 0.024 24. LP ( 1) O 3 / 22. LP*( 1)Mn 1 12.54 1.19 0.114 24. LP ( 1) O 3 / 32. RY*( 2)Mn 1 0.51 2.66 0.033 24. LP ( 1) O 3 / 34. RY*( 4)Mn 1 0.51 2.76 0.034 24. LP ( 1) O 3 / 89. BD*( 1)Mn 1 - O 2 1.97 0.96 0.040 24. LP ( 1) O 3 / 91. BD*( 3)Mn 1 - O 2 8.35 0.94 0.086 24. LP ( 1) O 3 / 92. BD*( 1)Mn 1 - O 3 4.25 1.01 0.060 24. LP ( 1) O 3 / 95. BD*( 2)Mn 1 - O 4 5.65 0.92 0.071 25. LP ( 2) O 3 / 22. LP*( 1)Mn 1 11.16 0.48 0.068 25. LP ( 2) O 3 / 89. BD*( 1)Mn 1 - O 2 1.48 0.25 0.018 25. LP ( 2) O 3 / 91. BD*( 3)Mn 1 - O 2 16.90 0.23 0.055 26. LP ( 1) O 4 / 22. LP*( 1)Mn 1 1.40 1.19 0.038 26. LP ( 1) O 4 / 31. RY*( 1)Mn 1 0.78 3.02 0.044 26. LP ( 1) O 4 / 36. RY*( 6)Mn 1 0.58 2.69 0.036 26. LP ( 1) O 4 / 89. BD*( 1)Mn 1 - O 2 0.79 0.96 0.026 26. LP ( 1) O 4 / 90. BD*( 2)Mn 1 - O 2 8.27 0.92 0.085 26. LP ( 1) O 4 / 91. BD*( 3)Mn 1 - O 2 2.56 0.94 0.048 26. LP ( 1) O 4 / 93. BD*( 2)Mn 1 - O 3 8.26 0.92 0.085 26. LP ( 1) O 4 / 94. BD*( 1)Mn 1 - O 4 6.75 1.04 0.076 26. LP ( 1) O 4 / 95. BD*( 2)Mn 1 - O 4 1.67 0.92 0.039 27. LP ( 2) O 4 / 22. LP*( 1)Mn 1 12.54 0.48 0.072 27. LP ( 2) O 4 / 89. BD*( 1)Mn 1 - O 2 1.44 0.25 0.018 27. LP ( 2) O 4 / 90. BD*( 2)Mn 1 - O 2 6.70 0.21 0.034 27. LP ( 2) O 4 / 91. BD*( 3)Mn 1 - O 2 2.96 0.23 0.023 27. LP ( 2) O 4 / 93. BD*( 2)Mn 1 - O 3 5.19 0.21 0.030 27. LP ( 2) O 4 / 95. BD*( 2)Mn 1 - O 4 0.56 0.21 0.010 28. LP ( 1) O 5 / 22. LP*( 1)Mn 1 1.40 1.19 0.038 28. LP ( 1) O 5 / 32. RY*( 2)Mn 1 1.73 2.66 0.062 28. LP ( 1) O 5 / 89. BD*( 1)Mn 1 - O 2 0.66 0.96 0.023 28. LP ( 1) O 5 / 90. BD*( 2)Mn 1 - O 2 4.89 0.92 0.066 28. LP ( 1) O 5 / 91. BD*( 3)Mn 1 - O 2 3.58 0.94 0.056 28. LP ( 1) O 5 / 93. BD*( 2)Mn 1 - O 3 4.90 0.92 0.066 28. LP ( 1) O 5 / 95. BD*( 2)Mn 1 - O 4 5.10 0.92 0.067 28. LP ( 1) O 5 / 96. BD*( 1)Mn 1 - O 5 8.51 1.06 0.086 29. LP ( 2) O 5 / 22. LP*( 1)Mn 1 7.24 0.48 0.055 29. LP ( 2) O 5 / 89. BD*( 1)Mn 1 - O 2 0.87 0.25 0.014 29. LP ( 2) O 5 / 91. BD*( 3)Mn 1 - O 2 2.91 0.23 0.023 29. LP ( 2) O 5 / 93. BD*( 2)Mn 1 - O 3 13.58 0.21 0.048 29. LP ( 2) O 5 / 95. BD*( 2)Mn 1 - O 4 9.41 0.21 0.040 30. LP ( 3) O 5 / 22. LP*( 1)Mn 1 5.85 0.48 0.049 30. LP ( 3) O 5 / 89. BD*( 1)Mn 1 - O 2 0.62 0.25 0.012 30. LP ( 3) O 5 / 90. BD*( 2)Mn 1 - O 2 13.24 0.21 0.048 30. LP ( 3) O 5 / 93. BD*( 2)Mn 1 - O 3 1.45 0.21 0.016 30. LP ( 3) O 5 / 95. BD*( 2)Mn 1 - O 4 14.60 0.21 0.050 89. BD*( 1)Mn 1 - O 2 / 22. LP*( 1)Mn 1 20.52 0.23 0.131 89. BD*( 1)Mn 1 - O 2 / 33. RY*( 3)Mn 1 0.90 0.80 0.074 89. BD*( 1)Mn 1 - O 2 / 36. RY*( 6)Mn 1 0.73 1.73 0.099 89. BD*( 1)Mn 1 - O 2 / 44. RY*( 14)Mn 1 0.55 0.44 0.043 89. BD*( 1)Mn 1 - O 2 / 46. RY*( 16)Mn 1 0.52 2.50 0.100 89. BD*( 1)Mn 1 - O 2 / 92. BD*( 1)Mn 1 - O 3 42.91 0.05 0.099 89. BD*( 1)Mn 1 - O 2 / 94. BD*( 1)Mn 1 - O 4 13.74 0.08 0.072 89. BD*( 1)Mn 1 - O 2 / 96. BD*( 1)Mn 1 - O 5 9.24 0.10 0.067 90. BD*( 2)Mn 1 - O 2 / 38. RY*( 8)Mn 1 1.63 0.48 0.056 90. BD*( 2)Mn 1 - O 2 / 43. RY*( 13)Mn 1 1.35 0.48 0.051 90. BD*( 2)Mn 1 - O 2 / 50. RY*( 2) O 2 0.67 1.51 0.064 90. BD*( 2)Mn 1 - O 2 / 91. BD*( 3)Mn 1 - O 2 11.40 0.01 0.019 90. BD*( 2)Mn 1 - O 2 / 92. BD*( 1)Mn 1 - O 3 0.70 0.09 0.014 90. BD*( 2)Mn 1 - O 2 / 94. BD*( 1)Mn 1 - O 4 31.07 0.12 0.106 90. BD*( 2)Mn 1 - O 2 / 96. BD*( 1)Mn 1 - O 5 18.16 0.14 0.088 91. BD*( 3)Mn 1 - O 2 / 22. LP*( 1)Mn 1 1.65 0.25 0.033 91. BD*( 3)Mn 1 - O 2 / 37. RY*( 7)Mn 1 0.64 2.06 0.075 91. BD*( 3)Mn 1 - O 2 / 44. RY*( 14)Mn 1 2.68 0.47 0.073 91. BD*( 3)Mn 1 - O 2 / 51. RY*( 3) O 2 0.67 1.49 0.065 91. BD*( 3)Mn 1 - O 2 / 89. BD*( 1)Mn 1 - O 2 12.14 0.03 0.030 91. BD*( 3)Mn 1 - O 2 / 92. BD*( 1)Mn 1 - O 3 42.10 0.08 0.099 91. BD*( 3)Mn 1 - O 2 / 94. BD*( 1)Mn 1 - O 4 9.05 0.10 0.055 91. BD*( 3)Mn 1 - O 2 / 96. BD*( 1)Mn 1 - O 5 14.29 0.12 0.075 92. BD*( 1)Mn 1 - O 3 / 22. LP*( 1)Mn 1 8.35 0.18 0.079 92. BD*( 1)Mn 1 - O 3 / 33. RY*( 3)Mn 1 0.72 0.75 0.075 92. BD*( 1)Mn 1 - O 3 / 44. RY*( 14)Mn 1 0.91 0.39 0.061 92. BD*( 1)Mn 1 - O 3 / 94. BD*( 1)Mn 1 - O 4 16.94 0.03 0.050 92. BD*( 1)Mn 1 - O 3 / 96. BD*( 1)Mn 1 - O 5 5.66 0.04 0.039 93. BD*( 2)Mn 1 - O 3 / 38. RY*( 8)Mn 1 1.63 0.48 0.056 93. BD*( 2)Mn 1 - O 3 / 43. RY*( 13)Mn 1 1.35 0.48 0.051 93. BD*( 2)Mn 1 - O 3 / 60. RY*( 2) O 3 0.66 1.51 0.063 93. BD*( 2)Mn 1 - O 3 / 91. BD*( 3)Mn 1 - O 2 11.33 0.01 0.019 93. BD*( 2)Mn 1 - O 3 / 92. BD*( 1)Mn 1 - O 3 0.70 0.09 0.014 93. BD*( 2)Mn 1 - O 3 / 94. BD*( 1)Mn 1 - O 4 31.06 0.12 0.106 93. BD*( 2)Mn 1 - O 3 / 96. BD*( 1)Mn 1 - O 5 18.17 0.14 0.088 94. BD*( 1)Mn 1 - O 4 / 22. LP*( 1)Mn 1 0.90 0.15 0.025 94. BD*( 1)Mn 1 - O 4 / 33. RY*( 3)Mn 1 0.62 0.72 0.075 94. BD*( 1)Mn 1 - O 4 / 38. RY*( 8)Mn 1 0.77 0.36 0.060 94. BD*( 1)Mn 1 - O 4 / 43. RY*( 13)Mn 1 0.58 0.36 0.052 94. BD*( 1)Mn 1 - O 4 / 44. RY*( 14)Mn 1 0.54 0.36 0.050 94. BD*( 1)Mn 1 - O 4 / 96. BD*( 1)Mn 1 - O 5 14.74 0.02 0.042 95. BD*( 2)Mn 1 - O 4 / 22. LP*( 1)Mn 1 1.81 0.27 0.035 95. BD*( 2)Mn 1 - O 4 / 44. RY*( 14)Mn 1 2.88 0.48 0.074 95. BD*( 2)Mn 1 - O 4 / 89. BD*( 1)Mn 1 - O 2 10.64 0.04 0.033 95. BD*( 2)Mn 1 - O 4 / 91. BD*( 3)Mn 1 - O 2 767.76 0.01 0.149 95. BD*( 2)Mn 1 - O 4 / 92. BD*( 1)Mn 1 - O 3 32.47 0.09 0.092 95. BD*( 2)Mn 1 - O 4 / 94. BD*( 1)Mn 1 - O 4 4.81 0.12 0.041 95. BD*( 2)Mn 1 - O 4 / 96. BD*( 1)Mn 1 - O 5 17.58 0.14 0.086 96. BD*( 1)Mn 1 - O 5 / 22. LP*( 1)Mn 1 1.12 0.13 0.027 96. BD*( 1)Mn 1 - O 5 / 32. RY*( 2)Mn 1 0.66 1.61 0.123 96. BD*( 1)Mn 1 - O 5 / 33. RY*( 3)Mn 1 0.56 0.70 0.075 96. BD*( 1)Mn 1 - O 5 / 38. RY*( 8)Mn 1 0.57 0.34 0.053 96. BD*( 1)Mn 1 - O 5 / 43. RY*( 13)Mn 1 0.79 0.34 0.063 96. BD*( 1)Mn 1 - O 5 / 44. RY*( 14)Mn 1 0.60 0.34 0.054 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (O4Mn) 1. BD ( 1)Mn 1 - O 2 1.95270 -0.28164 92(g),94(g),96(g),22(g) 89(g),95(g),33(g) 2. BD ( 2)Mn 1 - O 2 1.93362 -0.13616 93(g),94(g),96(g),90(g) 91(g) 3. BD ( 3)Mn 1 - O 2 1.92528 -0.13383 95(g),92(g),96(g),94(g) 91(g),44(g),89(g) 4. BD ( 1)Mn 1 - O 3 1.91908 -0.27927 89(g),91(g),95(g),92(g) 94(g),22(g),96(g) 5. BD ( 2)Mn 1 - O 3 1.93361 -0.13616 90(g),94(g),96(g),93(g) 91(g) 6. BD ( 1)Mn 1 - O 4 1.90352 -0.27853 90(g),93(g),89(g),94(g) 92(g),91(g),96(g) 7. BD ( 2)Mn 1 - O 4 1.91954 -0.13260 91(g),92(g),96(g),94(g) 95(g),89(g),90(g),93(g) 44(g) 8. BD ( 1)Mn 1 - O 5 1.88363 -0.27546 95(g),93(g),90(g),96(g) 89(g),91(g),92(g),94(g) 9. CR ( 1)Mn 1 2.00000 -229.55684 10. CR ( 2)Mn 1 2.00000 -32.06185 11. CR ( 3)Mn 1 1.99994 -4.38608 89(g),92(g),94(g),96(g) 12. CR ( 4)Mn 1 2.00000 -23.40735 13. CR ( 5)Mn 1 1.99646 -2.03569 89(g),92(g),96(g),94(g) 14. CR ( 6)Mn 1 2.00000 -23.40735 15. CR ( 7)Mn 1 1.99646 -2.03569 89(g),92(g),94(g),96(g) 16. CR ( 8)Mn 1 2.00000 -23.40735 17. CR ( 9)Mn 1 1.99646 -2.03569 89(g),94(g),92(g),96(g) 18. CR ( 1) O 2 1.99996 -18.80679 22(v) 19. CR ( 1) O 3 1.99996 -18.80679 22(v),91(v),95(v) 20. CR ( 1) O 4 1.99996 -18.80679 90(v),93(v) 21. CR ( 1) O 5 1.99996 -18.80679 95(v),93(v),90(v),91(v) 22. LP*( 1)Mn 1 0.22733 0.38459 89(g),43(g),38(g),92(g) 44(g),36(g),96(g),95(g) 34(g),91(g),94(g) 23. LP ( 1) O 2 1.94233 -0.80590 22(v),92(v),95(v),36(v) 89(g),94(v),96(v),34(v) 24. LP ( 1) O 3 1.94233 -0.80590 22(v),91(v),95(v),92(g) 89(v),32(v),34(v) 25. LP ( 2) O 3 1.61504 -0.09736 91(v),22(v),89(v) 26. LP ( 1) O 4 1.94233 -0.80590 90(v),93(v),94(g),91(v) 95(g),22(v),89(v),31(v) 36(v) 27. LP ( 2) O 4 1.61504 -0.09736 22(v),90(v),93(v),91(v) 89(v) 28. LP ( 1) O 5 1.94233 -0.80590 96(g),95(v),93(v),90(v) 91(v),32(v),22(v),89(v) 29. LP ( 2) O 5 1.61504 -0.09736 93(v),95(v),22(v),91(v) 89(v) 30. LP ( 3) O 5 1.61504 -0.09736 95(v),90(v),22(v),93(v) 89(v) 31. RY*( 1)Mn 1 0.00199 2.21768 32. RY*( 2)Mn 1 0.00134 1.85728 33. RY*( 3)Mn 1 0.00129 0.95316 34. RY*( 4)Mn 1 0.00106 1.95606 35. RY*( 5)Mn 1 0.00102 2.44995 36. RY*( 6)Mn 1 0.00095 1.88709 37. RY*( 7)Mn 1 0.00083 2.19501 38. RY*( 8)Mn 1 0.00001 0.59585 39. RY*( 9)Mn 1 0.00001 0.67432 40. RY*( 10)Mn 1 0.00000 1.54198 41. RY*( 11)Mn 1 0.00000 1.54198 42. RY*( 12)Mn 1 0.00000 2.37169 43. RY*( 13)Mn 1 0.00001 0.59586 44. RY*( 14)Mn 1 0.00001 0.59586 45. RY*( 15)Mn 1 0.00000 16.60839 46. RY*( 16)Mn 1 0.00001 2.65426 47. RY*( 17)Mn 1 0.00000 2.37170 48. RY*( 18)Mn 1 0.00000 2.37169 49. RY*( 1) O 2 0.00068 1.97906 50. RY*( 2) O 2 0.00015 1.62323 51. RY*( 3) O 2 0.00015 1.62323 52. RY*( 4) O 2 0.00011 1.31288 53. RY*( 5) O 2 0.00001 1.84703 54. RY*( 6) O 2 0.00001 1.87947 55. RY*( 7) O 2 0.00001 1.97908 56. RY*( 8) O 2 0.00001 1.95147 57. RY*( 9) O 2 0.00001 1.95407 58. RY*( 10) O 2 0.00000 3.39603 59. RY*( 1) O 3 0.00068 1.97906 60. RY*( 2) O 3 0.00015 1.62302 61. RY*( 3) O 3 0.00014 1.60927 62. RY*( 4) O 3 0.00011 1.31288 63. RY*( 5) O 3 0.00001 1.94180 64. RY*( 6) O 3 0.00001 1.83716 65. RY*( 7) O 3 0.00001 1.86142 66. RY*( 8) O 3 0.00001 1.90717 67. RY*( 9) O 3 0.00001 1.95652 68. RY*( 10) O 3 0.00000 3.51735 69. RY*( 1) O 4 0.00068 1.97906 70. RY*( 2) O 4 0.00015 1.61988 71. RY*( 3) O 4 0.00014 1.61241 72. RY*( 4) O 4 0.00011 1.31288 73. RY*( 5) O 4 0.00001 1.86194 74. RY*( 6) O 4 0.00001 1.92390 75. RY*( 7) O 4 0.00001 1.93436 76. RY*( 8) O 4 0.00001 1.94822 77. RY*( 9) O 4 0.00001 1.95698 78. RY*( 10) O 4 0.00000 3.39603 79. RY*( 1) O 5 0.00068 1.97906 80. RY*( 2) O 5 0.00014 1.60907 81. RY*( 3) O 5 0.00014 1.60907 82. RY*( 4) O 5 0.00011 1.31288 83. RY*( 5) O 5 0.00001 1.86704 84. RY*( 6) O 5 0.00001 1.89817 85. RY*( 7) O 5 0.00001 1.95915 86. RY*( 8) O 5 0.00001 1.95688 87. RY*( 9) O 5 0.00001 1.95842 88. RY*( 10) O 5 0.00000 3.39603 89. BD*( 1)Mn 1 - O 2 0.20566 0.15657 92(g),22(g),94(g),96(g) 91(g),95(g),33(g),36(g) 44(g),46(g) 90. BD*( 2)Mn 1 - O 2 0.39659 0.11557 93(g),95(g),94(g),96(g) 91(g),38(g),43(g),50(g) 92(g) 91. BD*( 3)Mn 1 - O 2 0.37787 0.13030 95(g),92(g),96(g),89(g) 94(g),90(g),93(g),44(g) 22(g),51(g),37(g) 92. BD*( 1)Mn 1 - O 3 0.15257 0.20812 89(g),91(g),94(g),95(g) 22(g),96(g),44(g),33(g) 93. BD*( 2)Mn 1 - O 3 0.39662 0.11555 90(g),95(g),94(g),96(g) 91(g),38(g),43(g),60(g) 92(g) 94. BD*( 1)Mn 1 - O 4 0.12527 0.23404 96(g),92(g),90(g),93(g) 89(g),91(g),95(g),38(g) 33(g),43(g),44(g) 95. BD*( 2)Mn 1 - O 4 0.40549 0.11616 91(g),90(g),93(g),92(g) 96(g),89(g),94(g),44(g) 22(g) 96. BD*( 1)Mn 1 - O 5 0.10989 0.25200 94(g),93(g),90(g),95(g) 91(g),89(g),92(g),43(g) 32(g),44(g),38(g),33(g) ------------------------------- Total Lewis 55.58962 ( 95.8442%) Valence non-Lewis 2.39728 ( 4.1332%) Rydberg non-Lewis 0.01310 ( 0.0226%) ------------------------------- Total unit 1 58.00000 (100.0000%) Charge unit 1 -1.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 0.000000000 0.000000000 0.000000000 2 8 0.126432015 -0.000001549 0.000000001 3 8 -0.042144735 -0.059600110 -0.103231307 4 8 -0.042142545 0.119201764 -0.000000003 5 8 -0.042144736 -0.059600105 0.103231309 ------------------------------------------------------------------- Cartesian Forces: Max 0.126432015 RMS 0.065289212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.126432015 RMS 0.067580755 Search for a local minimum. Step number 1 out of a maximum of 24 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 R2 R3 R4 A1 R1 0.22147 R2 0.00000 0.22147 R3 0.00000 0.00000 0.22147 R4 0.00000 0.00000 0.00000 0.22147 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.25000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.04340 D2 0.00000 0.04340 D3 0.00000 0.00000 0.04340 D4 0.00000 0.00000 0.00000 0.04340 ITU= 0 Eigenvalues --- 0.10697 0.11526 0.15359 0.22147 0.22147 Eigenvalues --- 0.22147 0.22147 0.25000 0.25000 RFO step: Lambda=-1.65313845D-01 EMin= 1.06970534D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.459 Iteration 1 RMS(Cart)= 0.08017837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.23D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.45820 -0.12643 0.00000 -0.15000 -0.15000 3.30820 R2 3.45820 -0.12643 0.00000 -0.15000 -0.15000 3.30820 R3 3.45820 -0.12643 0.00000 -0.15000 -0.15000 3.30820 R4 3.45820 -0.12643 0.00000 -0.15000 -0.15000 3.30820 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.126432 0.000450 NO RMS Force 0.067581 0.000300 NO Maximum Displacement 0.150000 0.001800 NO RMS Displacement 0.080178 0.001200 NO Predicted change in Energy=-6.589320D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 -2.321981 1.687306 0.000000 2 8 0 -4.072605 1.687328 0.000000 3 8 0 -1.738430 2.512551 1.429378 4 8 0 -1.738460 0.036796 0.000000 5 8 0 -1.738430 2.512551 -1.429378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mn 0.000000 2 O 1.750623 0.000000 3 O 1.750623 2.858756 0.000000 4 O 1.750623 2.858756 2.858756 0.000000 5 O 1.750623 2.858756 2.858756 2.858756 0.000000 Stoichiometry MnO4(1-) Framework group TD[O(Mn),4C3(O)] Deg. of freedom 1 Full point group TD NOp 24 Omega: Change in point group or standard orientation. Old FWG=T [O(Mn1),4C3(O1)] New FWG=TD [O(Mn1),4C3(O1)] Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 0.000000 0.000000 0.000000 2 8 0 1.010723 1.010723 1.010723 3 8 0 -1.010723 -1.010723 1.010723 4 8 0 -1.010723 1.010723 -1.010723 5 8 0 1.010723 -1.010723 -1.010723 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8661710 3.8661710 3.8661710 Standard basis: 6-31G(d,p) (6D, 7F) There are 27 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted cartesian basis functions of B3 symmetry. There are 27 symmetry adapted basis functions of A symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 23 symmetry adapted basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of B3 symmetry. 96 basis functions, 216 primitive gaussians, 99 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 312.9047118351 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 96 RedAO= T EigKep= 3.84D-03 NBF= 27 23 23 23 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 27 23 23 23 Initial guess from the checkpoint file: "H:\1styrlab\chl2118_mno4_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707107 0.000000 0.000000 -0.707107 Ang= -90.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) ExpMin= 3.84D-02 ExpMax= 5.63D+04 ExpMxC= 8.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=13616441. 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(RB3LYP) = -1451.76901061 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 0.000000000 0.000000000 0.000000000 2 8 0.104530749 -0.000001281 0.000000001 3 8 -0.034844186 -0.049275843 -0.085348999 4 8 -0.034842376 0.098552963 -0.000000003 5 8 -0.034844188 -0.049275839 0.085349000 ------------------------------------------------------------------- Cartesian Forces: Max 0.104530749 RMS 0.053979447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.104530749 RMS 0.055874036 Search for a local minimum. Step number 2 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.00D-02 DEPred=-6.59D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.06D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.20260 R2 -0.01886 0.20260 R3 -0.01886 -0.01886 0.20260 R4 -0.01886 -0.01886 -0.01886 0.20260 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.25000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.04340 D2 0.00000 0.04340 D3 0.00000 0.00000 0.04340 D4 0.00000 0.00000 0.00000 0.04340 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10690450 RMS(Int)= 0.05345225 Iteration 2 RMS(Cart)= 0.05345225 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.12D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30820 -0.10453 -0.30000 0.00000 -0.30000 3.00820 R2 3.30820 -0.10453 -0.30000 0.00000 -0.30000 3.00820 R3 3.30820 -0.10453 -0.30000 0.00000 -0.30000 3.00820 R4 3.30820 -0.10453 -0.30000 0.00000 -0.30000 3.00820 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.104531 0.000450 NO RMS Force 0.055874 0.000300 NO Maximum Displacement 0.300000 0.001800 NO RMS Displacement 0.160357 0.001200 NO Predicted change in Energy=-9.915538D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 -2.321981 1.687306 0.000000 2 8 0 -3.913852 1.687326 0.000000 3 8 0 -1.791349 2.437715 1.299757 4 8 0 -1.791376 0.186470 0.000000 5 8 0 -1.791349 2.437715 -1.299757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mn 0.000000 2 O 1.591870 0.000000 3 O 1.591870 2.599513 0.000000 4 O 1.591870 2.599513 2.599513 0.000000 5 O 1.591870 2.599513 2.599513 2.599513 0.000000 Stoichiometry MnO4(1-) Framework group TD[O(Mn),4C3(O)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 0.000000 0.000000 0.000000 2 8 0 0.919067 0.919067 0.919067 3 8 0 -0.919067 -0.919067 0.919067 4 8 0 -0.919067 0.919067 -0.919067 5 8 0 0.919067 -0.919067 -0.919067 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6757490 4.6757490 4.6757490 Standard basis: 6-31G(d,p) (6D, 7F) There are 27 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted cartesian basis functions of B3 symmetry. There are 27 symmetry adapted basis functions of A symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 23 symmetry adapted basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of B3 symmetry. 96 basis functions, 216 primitive gaussians, 99 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1099005536 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 96 RedAO= T EigKep= 3.44D-03 NBF= 27 23 23 23 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 27 23 23 23 Initial guess from the checkpoint file: "H:\1styrlab\chl2118_mno4_optimisation.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: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T1) ExpMin= 3.84D-02 ExpMax= 5.63D+04 ExpMxC= 8.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=13616441. 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(RB3LYP) = -1451.84081368 A.U. after 11 cycles NFock= 11 Conv=0.82D-09 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 0.000000000 0.000000000 0.000000000 2 8 -0.002923073 0.000000036 0.000000000 3 8 0.000974375 0.001377938 0.002386679 4 8 0.000974324 -0.002755912 0.000000000 5 8 0.000974375 0.001377938 -0.002386679 ------------------------------------------------------------------- Cartesian Forces: Max 0.002923073 RMS 0.001509469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002923073 RMS 0.001562448 Search for a local minimum. Step number 3 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.25565 R2 0.03418 0.25565 R3 0.03418 0.03418 0.25565 R4 0.03418 0.03418 0.03418 0.25565 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.25000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.04340 D2 0.00000 0.04340 D3 0.00000 0.00000 0.04340 D4 0.00000 0.00000 0.00000 0.04340 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.10697 0.11526 0.15359 0.22147 0.22147 Eigenvalues --- 0.22147 0.25000 0.25000 0.35818 RFO step: Lambda= 0.00000000D+00 EMin= 1.06970534D-01 Quartic linear search produced a step of -0.01771. Iteration 1 RMS(Cart)= 0.00283912 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.42D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00820 0.00292 0.00531 0.00000 0.00531 3.01351 R2 3.00820 0.00292 0.00531 0.00000 0.00531 3.01351 R3 3.00820 0.00292 0.00531 0.00000 0.00531 3.01351 R4 3.00820 0.00292 0.00531 0.00000 0.00531 3.01351 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.002923 0.000450 NO RMS Force 0.001562 0.000300 NO Maximum Displacement 0.005312 0.001800 NO RMS Displacement 0.002839 0.001200 NO Predicted change in Energy=-4.189373D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 -2.321981 1.687306 0.000000 2 8 0 -3.916662 1.687326 0.000000 3 8 0 -1.790412 2.439040 1.302052 4 8 0 -1.790439 0.183820 0.000000 5 8 0 -1.790412 2.439040 -1.302052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mn 0.000000 2 O 1.594681 0.000000 3 O 1.594681 2.604103 0.000000 4 O 1.594681 2.604103 2.604103 0.000000 5 O 1.594681 2.604103 2.604103 2.604103 0.000000 Stoichiometry MnO4(1-) Framework group TD[O(Mn),4C3(O)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 0.000000 0.000000 0.000000 2 8 0 0.920690 0.920690 0.920690 3 8 0 -0.920690 -0.920690 0.920690 4 8 0 -0.920690 0.920690 -0.920690 5 8 0 0.920690 -0.920690 -0.920690 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6592808 4.6592808 4.6592808 Standard basis: 6-31G(d,p) (6D, 7F) There are 27 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted cartesian basis functions of B3 symmetry. There are 27 symmetry adapted basis functions of A symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 23 symmetry adapted basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of B3 symmetry. 96 basis functions, 216 primitive gaussians, 99 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5033837744 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 96 RedAO= T EigKep= 3.47D-03 NBF= 27 23 23 23 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 27 23 23 23 Initial guess from the checkpoint file: "H:\1styrlab\chl2118_mno4_optimisation.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: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T1) Keep R1 ints in memory in symmetry-blocked form, NReq=13616441. 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(RB3LYP) = -1451.84084417 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 0.000000000 0.000000000 0.000000000 2 8 0.000044680 -0.000000001 0.000000000 3 8 -0.000014893 -0.000021062 -0.000036481 4 8 -0.000014893 0.000042125 0.000000000 5 8 -0.000014893 -0.000021062 0.000036481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044680 RMS 0.000023072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044680 RMS 0.000023882 Search for a local minimum. Step number 4 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -3.05D-05 DEPred=-4.19D-05 R= 7.28D-01 TightC=F SS= 1.41D+00 RLast= 1.06D-02 DXNew= 8.4853D-01 3.1869D-02 Trust test= 7.28D-01 RLast= 1.06D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.30579 R2 0.08432 0.30579 R3 0.08432 0.08432 0.30579 R4 0.08432 0.08432 0.08432 0.30579 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.25000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.04340 D2 0.00000 0.04340 D3 0.00000 0.00000 0.04340 D4 0.00000 0.00000 0.00000 0.04340 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.10697 0.11526 0.15359 0.22147 0.22147 Eigenvalues --- 0.22147 0.25000 0.25000 0.55874 RFO step: Lambda= 0.00000000D+00 EMin= 1.06970534D-01 Quartic linear search produced a step of -0.01518. Iteration 1 RMS(Cart)= 0.00004309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.43D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01351 -0.00004 -0.00008 0.00000 -0.00008 3.01343 R2 3.01351 -0.00004 -0.00008 0.00000 -0.00008 3.01343 R3 3.01351 -0.00004 -0.00008 0.00000 -0.00008 3.01343 R4 3.01351 -0.00004 -0.00008 0.00000 -0.00008 3.01343 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000081 0.001800 YES RMS Displacement 0.000043 0.001200 YES Predicted change in Energy=-7.145161D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5947 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5947 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5947 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5947 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -120.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -120.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 -2.321981 1.687306 0.000000 2 8 0 -3.916662 1.687326 0.000000 3 8 0 -1.790412 2.439040 1.302052 4 8 0 -1.790439 0.183820 0.000000 5 8 0 -1.790412 2.439040 -1.302052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mn 0.000000 2 O 1.594681 0.000000 3 O 1.594681 2.604103 0.000000 4 O 1.594681 2.604103 2.604103 0.000000 5 O 1.594681 2.604103 2.604103 2.604103 0.000000 Stoichiometry MnO4(1-) Framework group TD[O(Mn),4C3(O)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 0.000000 0.000000 0.000000 2 8 0 0.920690 0.920690 0.920690 3 8 0 -0.920690 -0.920690 0.920690 4 8 0 -0.920690 0.920690 -0.920690 5 8 0 0.920690 -0.920690 -0.920690 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6592808 4.6592808 4.6592808 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -235.48687 -27.36409 -23.44063 -23.44063 -23.44063 Alpha occ. eigenvalues -- -18.97313 -18.97312 -18.97312 -18.97312 -3.13265 Alpha occ. eigenvalues -- -1.98884 -1.98884 -1.98884 -0.73580 -0.71413 Alpha occ. eigenvalues -- -0.71413 -0.71413 -0.24210 -0.24210 -0.24210 Alpha occ. eigenvalues -- -0.23452 -0.23452 -0.16333 -0.13941 -0.13941 Alpha occ. eigenvalues -- -0.13941 -0.08537 -0.08537 -0.08537 Alpha virt. eigenvalues -- 0.06959 0.06959 0.13680 0.13680 0.13680 Alpha virt. eigenvalues -- 0.19218 0.22486 0.22486 0.22486 0.49931 Alpha virt. eigenvalues -- 0.75134 0.75134 0.75134 1.02898 1.02898 Alpha virt. eigenvalues -- 1.05350 1.06342 1.06342 1.06342 1.13246 Alpha virt. eigenvalues -- 1.20657 1.20657 1.20657 1.27047 1.27047 Alpha virt. eigenvalues -- 1.27047 1.49059 1.49059 1.53307 1.53307 Alpha virt. eigenvalues -- 1.53307 1.76021 1.76021 1.76021 1.85437 Alpha virt. eigenvalues -- 1.85437 1.85437 1.90106 1.98473 1.98473 Alpha virt. eigenvalues -- 1.99818 1.99818 1.99818 2.03796 2.03796 Alpha virt. eigenvalues -- 2.03796 2.29925 2.29925 2.29925 2.50970 Alpha virt. eigenvalues -- 2.50970 2.50970 2.53207 2.72420 2.72420 Alpha virt. eigenvalues -- 2.98493 2.98493 2.98493 3.02015 3.02015 Alpha virt. eigenvalues -- 3.02015 3.65049 3.88373 3.88373 3.88373 Alpha virt. eigenvalues -- 4.16821 16.84240 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -235.48687 -27.36409 -23.44063 -23.44063 -23.44063 1 1 Mn 1S 0.99639 0.30132 0.00000 0.00000 0.00000 2 2S -0.01173 1.03572 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.99609 4 2PY 0.00000 0.00000 0.00000 0.99609 0.00000 5 2PZ 0.00000 0.00000 0.99609 0.00000 0.00000 6 3S 0.02744 0.04618 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00998 8 3PY 0.00000 0.00000 0.00000 0.00998 0.00000 9 3PZ 0.00000 0.00000 0.00998 0.00000 0.00000 10 4S 0.00132 0.00384 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00394 12 4PY 0.00000 0.00000 0.00000 -0.00394 0.00000 13 4PZ 0.00000 0.00000 -0.00394 0.00000 0.00000 14 5S 0.00036 0.00116 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00111 16 5PY 0.00000 0.00000 0.00000 0.00111 0.00000 17 5PZ 0.00000 0.00000 0.00111 0.00000 0.00000 18 6XX 0.01078 0.01181 0.00000 0.00000 0.00000 19 6YY 0.01078 0.01181 0.00000 0.00000 0.00000 20 6ZZ 0.01078 0.01181 0.00000 0.00000 0.00000 21 6XY 0.00000 0.00000 -0.00001 0.00000 0.00000 22 6XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 23 6YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 24 7XX 0.00157 0.00471 0.00000 0.00000 0.00000 25 7YY 0.00157 0.00471 0.00000 0.00000 0.00000 26 7ZZ 0.00157 0.00471 0.00000 0.00000 0.00000 27 7XY 0.00000 0.00000 0.00053 0.00000 0.00000 28 7XZ 0.00000 0.00000 0.00000 0.00053 0.00000 29 7YZ 0.00000 0.00000 0.00000 0.00000 0.00053 30 8F 0 0.00000 0.00000 -0.00027 0.00000 0.00000 31 8F+1 0.00000 0.00000 0.00000 0.00000 0.00017 32 8F-1 0.00000 0.00000 0.00000 0.00017 0.00000 33 8F+2 0.00000 0.00000 0.00000 0.00000 0.00000 34 8F-2 0.00005 0.00048 0.00000 0.00000 0.00000 35 8F+3 0.00000 0.00000 0.00000 0.00000 -0.00021 36 8F-3 0.00000 0.00000 0.00000 0.00021 0.00000 37 2 O 1S -0.00002 -0.00003 -0.00004 -0.00004 -0.00004 38 2S -0.00007 -0.00008 -0.00002 -0.00002 -0.00002 39 2PX 0.00003 0.00015 0.00005 0.00005 -0.00009 40 2PY 0.00003 0.00015 0.00005 -0.00009 0.00005 41 2PZ 0.00003 0.00015 -0.00009 0.00005 0.00005 42 3S 0.00028 0.00016 0.00092 0.00092 0.00092 43 3PX -0.00001 0.00026 -0.00007 -0.00007 0.00069 44 3PY -0.00001 0.00026 -0.00007 0.00069 -0.00007 45 3PZ -0.00001 0.00026 0.00069 -0.00007 -0.00007 46 4XX -0.00007 -0.00018 -0.00017 -0.00017 -0.00028 47 4YY -0.00007 -0.00018 -0.00017 -0.00028 -0.00017 48 4ZZ -0.00007 -0.00018 -0.00028 -0.00017 -0.00017 49 4XY 0.00000 -0.00014 -0.00022 -0.00028 -0.00028 50 4XZ 0.00000 -0.00014 -0.00028 -0.00022 -0.00028 51 4YZ 0.00000 -0.00014 -0.00028 -0.00028 -0.00022 52 3 O 1S -0.00002 -0.00003 -0.00004 0.00004 0.00004 53 2S -0.00007 -0.00008 -0.00002 0.00002 0.00002 54 2PX -0.00003 -0.00015 -0.00005 0.00005 -0.00009 55 2PY -0.00003 -0.00015 -0.00005 -0.00009 0.00005 56 2PZ 0.00003 0.00015 -0.00009 -0.00005 -0.00005 57 3S 0.00028 0.00016 0.00092 -0.00092 -0.00092 58 3PX 0.00001 -0.00026 0.00007 -0.00007 0.00069 59 3PY 0.00001 -0.00026 0.00007 0.00069 -0.00007 60 3PZ -0.00001 0.00026 0.00069 0.00007 0.00007 61 4XX -0.00007 -0.00018 -0.00017 0.00017 0.00028 62 4YY -0.00007 -0.00018 -0.00017 0.00028 0.00017 63 4ZZ -0.00007 -0.00018 -0.00028 0.00017 0.00017 64 4XY 0.00000 -0.00014 -0.00022 0.00028 0.00028 65 4XZ 0.00000 0.00014 0.00028 -0.00022 -0.00028 66 4YZ 0.00000 0.00014 0.00028 -0.00028 -0.00022 67 4 O 1S -0.00002 -0.00003 0.00004 -0.00004 0.00004 68 2S -0.00007 -0.00008 0.00002 -0.00002 0.00002 69 2PX -0.00003 -0.00015 0.00005 -0.00005 -0.00009 70 2PY 0.00003 0.00015 -0.00005 -0.00009 -0.00005 71 2PZ -0.00003 -0.00015 -0.00009 -0.00005 0.00005 72 3S 0.00028 0.00016 -0.00092 0.00092 -0.00092 73 3PX 0.00001 -0.00026 -0.00007 0.00007 0.00069 74 3PY -0.00001 0.00026 0.00007 0.00069 0.00007 75 3PZ 0.00001 -0.00026 0.00069 0.00007 -0.00007 76 4XX -0.00007 -0.00018 0.00017 -0.00017 0.00028 77 4YY -0.00007 -0.00018 0.00017 -0.00028 0.00017 78 4ZZ -0.00007 -0.00018 0.00028 -0.00017 0.00017 79 4XY 0.00000 0.00014 -0.00022 0.00028 -0.00028 80 4XZ 0.00000 -0.00014 0.00028 -0.00022 0.00028 81 4YZ 0.00000 0.00014 -0.00028 0.00028 -0.00022 82 5 O 1S -0.00002 -0.00003 0.00004 0.00004 -0.00004 83 2S -0.00007 -0.00008 0.00002 0.00002 -0.00002 84 2PX 0.00003 0.00015 -0.00005 -0.00005 -0.00009 85 2PY -0.00003 -0.00015 0.00005 -0.00009 -0.00005 86 2PZ -0.00003 -0.00015 -0.00009 0.00005 -0.00005 87 3S 0.00028 0.00016 -0.00092 -0.00092 0.00092 88 3PX -0.00001 0.00026 0.00007 0.00007 0.00069 89 3PY 0.00001 -0.00026 -0.00007 0.00069 0.00007 90 3PZ 0.00001 -0.00026 0.00069 -0.00007 0.00007 91 4XX -0.00007 -0.00018 0.00017 0.00017 -0.00028 92 4YY -0.00007 -0.00018 0.00017 0.00028 -0.00017 93 4ZZ -0.00007 -0.00018 0.00028 0.00017 -0.00017 94 4XY 0.00000 0.00014 -0.00022 -0.00028 0.00028 95 4XZ 0.00000 0.00014 -0.00028 -0.00022 0.00028 96 4YZ 0.00000 -0.00014 0.00028 0.00028 -0.00022 6 7 8 9 10 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -18.97313 -18.97312 -18.97312 -18.97312 -3.13265 1 1 Mn 1S -0.00002 0.00000 0.00000 0.00000 -0.11191 2 2S 0.00020 0.00000 0.00000 0.00000 -0.44304 3 2PX 0.00000 -0.00007 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.00007 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.00007 0.00000 6 3S 0.00131 0.00000 0.00000 0.00000 1.10417 7 3PX 0.00000 -0.00023 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.00023 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.00023 0.00000 10 4S 0.00351 0.00000 0.00000 0.00000 0.00791 11 4PX 0.00000 -0.00081 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 -0.00081 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 -0.00081 0.00000 14 5S -0.00049 0.00000 0.00000 0.00000 0.00204 15 5PX 0.00000 -0.00044 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0.00000 0.00000 0.00000 0.65292 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S 0.00000 -0.04125 0.44977 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 0.22837 0.00000 74 3PY 0.00005 0.00000 0.00000 0.00000 0.22837 75 3PZ 0.00005 0.00000 0.00000 0.00000 0.00000 76 4XX 0.00000 -0.00046 -0.00218 0.00000 0.00000 77 4YY 0.00000 -0.00046 -0.00218 0.00000 0.00000 78 4ZZ 0.00000 -0.00046 -0.00218 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 5 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00000 0.00000 0.00002 -0.00010 -0.00010 88 3PX 0.00000 0.00000 0.00000 0.00019 0.00041 89 3PY -0.00001 0.00000 0.00000 0.00041 0.00019 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PZ 0.65292 72 3S 0.00000 0.68463 73 3PX 0.00000 0.00000 0.32021 74 3PY 0.00000 0.00000 0.00000 0.32021 75 3PZ 0.22837 0.00000 0.00000 0.00000 0.32021 76 4XX 0.00000 -0.00497 0.00000 0.00000 0.00000 77 4YY 0.00000 -0.00497 0.00000 0.00000 0.00000 78 4ZZ 0.00000 -0.00497 0.00000 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 5 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00002 0.00000 0.00000 0.00000 84 2PX 0.00000 -0.00010 0.00019 0.00041 0.00000 85 2PY 0.00000 -0.00010 0.00041 0.00019 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00036 87 3S 0.00000 0.00076 -0.00086 -0.00086 0.00000 88 3PX 0.00000 -0.00086 0.00148 0.00258 0.00000 89 3PY 0.00000 -0.00086 0.00258 0.00148 0.00000 90 3PZ -0.00036 0.00000 0.00000 0.00000 -0.00411 91 4XX 0.00000 -0.00001 0.00002 0.00008 0.00000 92 4YY 0.00000 -0.00001 0.00008 0.00002 0.00000 93 4ZZ 0.00000 -0.00001 0.00001 0.00001 0.00000 94 4XY 0.00000 0.00000 0.00005 0.00005 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 96 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 76 77 78 79 80 76 4XX 0.00131 77 4YY 0.00000 0.00131 78 4ZZ 0.00000 0.00000 0.00131 79 4XY 0.00000 0.00000 0.00000 0.00071 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00071 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 5 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S -0.00001 -0.00001 -0.00001 0.00000 0.00000 88 3PX 0.00002 0.00008 0.00001 0.00005 0.00000 89 3PY 0.00008 0.00002 0.00001 0.00005 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 4YZ 0.00071 82 5 O 1S 0.00000 2.08036 83 2S 0.00000 -0.04412 0.53171 84 2PX 0.00000 0.00000 0.00000 0.65292 85 2PY 0.00000 0.00000 0.00000 0.00000 0.65292 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00000 -0.04125 0.44977 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.22837 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.22837 90 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 91 4XX 0.00000 -0.00046 -0.00218 0.00000 0.00000 92 4YY 0.00000 -0.00046 -0.00218 0.00000 0.00000 93 4ZZ 0.00000 -0.00046 -0.00218 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 2PZ 0.65292 87 3S 0.00000 0.68463 88 3PX 0.00000 0.00000 0.32021 89 3PY 0.00000 0.00000 0.00000 0.32021 90 3PZ 0.22837 0.00000 0.00000 0.00000 0.32021 91 4XX 0.00000 -0.00497 0.00000 0.00000 0.00000 92 4YY 0.00000 -0.00497 0.00000 0.00000 0.00000 93 4ZZ 0.00000 -0.00497 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 4XX 0.00131 92 4YY 0.00000 0.00131 93 4ZZ 0.00000 0.00000 0.00131 94 4XY 0.00000 0.00000 0.00000 0.00071 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00071 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 96 4YZ 0.00071 Gross orbital populations: 1 1 1 Mn 1S 2.00029 2 2S 2.00124 3 2PX 1.99938 4 2PY 1.99938 5 2PZ 1.99938 6 3S 2.07020 7 3PX 1.99227 8 3PY 1.99227 9 3PZ 1.99227 10 4S 0.02088 11 4PX 0.16356 12 4PY 0.16356 13 4PZ 0.16356 14 5S 0.04576 15 5PX 0.05249 16 5PY 0.05249 17 5PZ 0.05249 18 6XX 0.34077 19 6YY 0.34077 20 6ZZ 0.34077 21 6XY 0.59812 22 6XZ 0.59812 23 6YZ 0.59812 24 7XX 0.30007 25 7YY 0.30007 26 7ZZ 0.30007 27 7XY 0.41282 28 7XZ 0.41282 29 7YZ 0.41282 30 8F 0 0.00460 31 8F+1 0.00893 32 8F-1 0.00893 33 8F+2 0.01153 34 8F-2 0.01420 35 8F+3 0.00720 36 8F-3 0.00720 37 2 O 1S 1.99289 38 2S 0.93749 39 2PX 0.92343 40 2PY 0.92343 41 2PZ 0.92343 42 3S 1.04349 43 3PX 0.60333 44 3PY 0.60333 45 3PZ 0.60333 46 4XX -0.00258 47 4YY -0.00258 48 4ZZ -0.00258 49 4XY 0.00291 50 4XZ 0.00291 51 4YZ 0.00291 52 3 O 1S 1.99289 53 2S 0.93749 54 2PX 0.92343 55 2PY 0.92343 56 2PZ 0.92343 57 3S 1.04349 58 3PX 0.60333 59 3PY 0.60333 60 3PZ 0.60333 61 4XX -0.00258 62 4YY -0.00258 63 4ZZ -0.00258 64 4XY 0.00291 65 4XZ 0.00291 66 4YZ 0.00291 67 4 O 1S 1.99289 68 2S 0.93749 69 2PX 0.92343 70 2PY 0.92343 71 2PZ 0.92343 72 3S 1.04349 73 3PX 0.60333 74 3PY 0.60333 75 3PZ 0.60333 76 4XX -0.00258 77 4YY -0.00258 78 4ZZ -0.00258 79 4XY 0.00291 80 4XZ 0.00291 81 4YZ 0.00291 82 5 O 1S 1.99289 83 2S 0.93749 84 2PX 0.92343 85 2PY 0.92343 86 2PZ 0.92343 87 3S 1.04349 88 3PX 0.60333 89 3PY 0.60333 90 3PZ 0.60333 91 4XX -0.00258 92 4YY -0.00258 93 4ZZ -0.00258 94 4XY 0.00291 95 4XZ 0.00291 96 4YZ 0.00291 Condensed to atoms (all electrons): 1 2 3 4 5 1 Mn 22.699317 0.270019 0.270019 0.270019 0.270019 2 O 0.270019 8.275474 0.003219 0.003219 0.003219 3 O 0.270019 0.003219 8.275474 0.003219 0.003219 4 O 0.270019 0.003219 0.003219 8.275474 0.003219 5 O 0.270019 0.003219 0.003219 0.003219 8.275474 Mulliken charges: 1 1 Mn 1.220606 2 O -0.555151 3 O -0.555151 4 O -0.555151 5 O -0.555151 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mn 1.220606 2 O -0.555151 3 O -0.555151 4 O -0.555151 5 O -0.555151 Electronic spatial extent (au): = 387.7862 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.5730 YY= -43.5730 ZZ= -43.5730 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 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= -7.1171 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -157.5658 YYYY= -157.5658 ZZZZ= -157.5658 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -56.1258 XXZZ= -56.1258 YYZZ= -56.1258 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.435033837744D+02 E-N=-4.141915398627D+03 KE= 1.446915346250D+03 Symmetry A KE= 8.185731933866D+02 Symmetry B1 KE= 2.094473842877D+02 Symmetry B2 KE= 2.094473842877D+02 Symmetry B3 KE= 2.094473842877D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -235.486868 300.798941 2 (A1)--O -27.364090 54.850102 3 (T2)--O -23.440627 53.662173 4 (T2)--O -23.440627 53.662173 5 (T2)--O -23.440627 53.662173 6 (A1)--O -18.973125 29.029805 7 (T2)--O -18.973118 29.033373 8 (T2)--O -18.973118 29.033373 9 (T2)--O -18.973118 29.033373 10 (A1)--O -3.132647 11.544444 11 (T2)--O -1.988836 9.868318 12 (T2)--O -1.988836 9.868318 13 (T2)--O -1.988836 9.868318 14 (A1)--O -0.735805 3.130337 15 (T2)--O -0.714134 3.343017 16 (T2)--O -0.714134 3.343017 17 (T2)--O -0.714134 3.343017 18 (T2)--O -0.242103 3.858276 19 (T2)--O -0.242103 3.858276 20 (T2)--O -0.242103 3.858276 21 (E)--O -0.234519 3.599876 22 (E)--O -0.234519 3.599876 23 (A1)--O -0.163332 2.733215 24 (T2)--O -0.139412 2.457100 25 (T2)--O -0.139412 2.457100 26 (T2)--O -0.139412 2.457100 27 (T1)--O -0.085370 2.501434 28 (T1)--O -0.085370 2.501434 29 (T1)--O -0.085370 2.501434 30 (E)--V 0.069587 5.472615 31 (E)--V 0.069587 5.472615 32 (T2)--V 0.136801 5.373506 33 (T2)--V 0.136801 5.373506 34 (T2)--V 0.136801 5.373506 35 (A1)--V 0.192184 0.438074 36 (T2)--V 0.224862 0.744998 37 (T2)--V 0.224862 0.744998 38 (T2)--V 0.224862 0.744998 39 (A1)--V 0.499314 1.591935 40 (T2)--V 0.751338 3.588181 41 (T2)--V 0.751338 3.588181 42 (T2)--V 0.751338 3.588181 43 (E)--V 1.028982 3.695569 44 (E)--V 1.028982 3.695569 45 (A1)--V 1.053499 3.360153 46 (T2)--V 1.063415 2.889007 47 (T2)--V 1.063415 2.889007 48 (T2)--V 1.063415 2.889007 49 (A1)--V 1.132460 4.092532 50 (T1)--V 1.206570 3.550239 51 (T1)--V 1.206570 3.550239 52 (T1)--V 1.206570 3.550239 53 (T2)--V 1.270474 3.407825 54 (T2)--V 1.270474 3.407825 55 (T2)--V 1.270474 3.407825 56 (E)--V 1.490587 5.232371 57 (E)--V 1.490587 5.232371 58 (T2)--V 1.533075 3.334269 59 (T2)--V 1.533075 3.334269 60 (T2)--V 1.533075 3.334269 61 (T1)--V 1.760208 2.797083 62 (T1)--V 1.760208 2.797083 63 (T1)--V 1.760208 2.797083 64 (T2)--V 1.854370 3.419372 65 (T2)--V 1.854370 3.419372 66 (T2)--V 1.854370 3.419372 67 (A1)--V 1.901062 2.878360 68 (E)--V 1.984730 2.820389 69 (E)--V 1.984730 2.820389 70 (T1)--V 1.998179 2.838633 71 (T1)--V 1.998179 2.838633 72 (T1)--V 1.998179 2.838633 73 (T2)--V 2.037962 4.960574 74 (T2)--V 2.037962 4.960574 75 (T2)--V 2.037962 4.960574 76 (T2)--V 2.299254 3.733101 77 (T2)--V 2.299254 3.733101 78 (T2)--V 2.299254 3.733101 79 (T2)--V 2.509703 3.766111 80 (T2)--V 2.509703 3.766111 81 (T2)--V 2.509703 3.766111 82 (A1)--V 2.532066 4.314036 83 (E)--V 2.724198 4.899889 84 (E)--V 2.724198 4.899889 85 (T2)--V 2.984934 5.184254 86 (T2)--V 2.984934 5.184254 87 (T2)--V 2.984934 5.184254 88 (T1)--V 3.020149 4.335791 89 (T1)--V 3.020149 4.335791 90 (T1)--V 3.020149 4.335791 91 (A1)--V 3.650485 5.299347 92 (T2)--V 3.883728 9.841492 93 (T2)--V 3.883728 9.841492 94 (T2)--V 3.883728 9.841492 95 (A1)--V 4.168208 10.978830 96 (A1)--V 16.842399 30.823387 Total kinetic energy from orbitals= 1.446915346250D+03 ******************************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: mno4- optimisation Storage needed: 28242 in NPA, 37213 in NBO ( 805306193 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Mn 1 S Cor( 1S) 2.00000 -228.62318 2 Mn 1 S Cor( 2S) 2.00000 -31.55297 3 Mn 1 S Cor( 3S) 1.99987 -5.64361 4 Mn 1 S Val( 4S) 0.26359 0.50029 5 Mn 1 S Ryd( 5S) 0.00281 0.63083 6 Mn 1 S Ryd( 6S) 0.00001 1.21080 7 Mn 1 S Ryd( 7S) 0.00000 16.39083 8 Mn 1 px Cor( 2p) 2.00000 -23.38333 9 Mn 1 px Cor( 3p) 1.99073 -1.99829 10 Mn 1 px Val( 5p) 0.24578 0.51908 11 Mn 1 px Ryd( 4p) 0.00424 0.48370 12 Mn 1 py Cor( 2p) 2.00000 -23.38333 13 Mn 1 py Cor( 3p) 1.99073 -1.99829 14 Mn 1 py Val( 5p) 0.24578 0.51908 15 Mn 1 py Ryd( 4p) 0.00424 0.48370 16 Mn 1 pz Cor( 2p) 2.00000 -23.38333 17 Mn 1 pz Cor( 3p) 1.99073 -1.99829 18 Mn 1 pz Val( 5p) 0.24578 0.51908 19 Mn 1 pz Ryd( 4p) 0.00424 0.48370 20 Mn 1 dxy Val( 3d) 1.07935 -0.09308 21 Mn 1 dxy Ryd( 4d) 0.00226 1.83729 22 Mn 1 dxz Val( 3d) 1.07935 -0.09308 23 Mn 1 dxz Ryd( 4d) 0.00226 1.83729 24 Mn 1 dyz Val( 3d) 1.07935 -0.09308 25 Mn 1 dyz Ryd( 4d) 0.00226 1.83729 26 Mn 1 dx2y2 Val( 3d) 0.98300 -0.07326 27 Mn 1 dx2y2 Ryd( 4d) 0.00000 1.61539 28 Mn 1 dz2 Val( 3d) 0.98300 -0.07326 29 Mn 1 dz2 Ryd( 4d) 0.00000 1.61539 30 Mn 1 f(0) Ryd( 4f) 0.00071 2.58881 31 Mn 1 f(C1) Ryd( 4f) 0.00141 2.60814 32 Mn 1 f(S1) Ryd( 4f) 0.00141 2.60814 33 Mn 1 f(C2) Ryd( 4f) 0.00183 2.61973 34 Mn 1 f(S2) Ryd( 4f) 0.00135 2.99165 35 Mn 1 f(C3) Ryd( 4f) 0.00113 2.60041 36 Mn 1 f(S3) Ryd( 4f) 0.00113 2.60041 37 O 2 S Cor( 1S) 1.99993 -18.72993 38 O 2 S Val( 2S) 1.84401 -0.82036 39 O 2 S Ryd( 3S) 0.00103 2.16328 40 O 2 S Ryd( 4S) 0.00005 3.64984 41 O 2 px Val( 2p) 1.53260 -0.09250 42 O 2 px Ryd( 3p) 0.00018 1.18725 43 O 2 py Val( 2p) 1.53260 -0.09250 44 O 2 py Ryd( 3p) 0.00018 1.18725 45 O 2 pz Val( 2p) 1.53260 -0.09250 46 O 2 pz Ryd( 3p) 0.00018 1.18725 47 O 2 dxy Ryd( 3d) 0.00093 2.19948 48 O 2 dxz Ryd( 3d) 0.00093 2.19948 49 O 2 dyz Ryd( 3d) 0.00093 2.19948 50 O 2 dx2y2 Ryd( 3d) 0.00088 2.22556 51 O 2 dz2 Ryd( 3d) 0.00088 2.22556 52 O 3 S Cor( 1S) 1.99993 -18.72993 53 O 3 S Val( 2S) 1.84401 -0.82036 54 O 3 S Ryd( 3S) 0.00103 2.16328 55 O 3 S Ryd( 4S) 0.00005 3.64984 56 O 3 px Val( 2p) 1.53260 -0.09250 57 O 3 px Ryd( 3p) 0.00018 1.18725 58 O 3 py Val( 2p) 1.53260 -0.09250 59 O 3 py Ryd( 3p) 0.00018 1.18725 60 O 3 pz Val( 2p) 1.53260 -0.09250 61 O 3 pz Ryd( 3p) 0.00018 1.18725 62 O 3 dxy Ryd( 3d) 0.00093 2.19948 63 O 3 dxz Ryd( 3d) 0.00093 2.19948 64 O 3 dyz Ryd( 3d) 0.00093 2.19948 65 O 3 dx2y2 Ryd( 3d) 0.00088 2.22556 66 O 3 dz2 Ryd( 3d) 0.00088 2.22556 67 O 4 S Cor( 1S) 1.99993 -18.72993 68 O 4 S Val( 2S) 1.84401 -0.82036 69 O 4 S Ryd( 3S) 0.00103 2.16328 70 O 4 S Ryd( 4S) 0.00005 3.64984 71 O 4 px Val( 2p) 1.53260 -0.09250 72 O 4 px Ryd( 3p) 0.00018 1.18725 73 O 4 py Val( 2p) 1.53260 -0.09250 74 O 4 py Ryd( 3p) 0.00018 1.18725 75 O 4 pz Val( 2p) 1.53260 -0.09250 76 O 4 pz Ryd( 3p) 0.00018 1.18725 77 O 4 dxy Ryd( 3d) 0.00093 2.19948 78 O 4 dxz Ryd( 3d) 0.00093 2.19948 79 O 4 dyz Ryd( 3d) 0.00093 2.19948 80 O 4 dx2y2 Ryd( 3d) 0.00088 2.22556 81 O 4 dz2 Ryd( 3d) 0.00088 2.22556 82 O 5 S Cor( 1S) 1.99993 -18.72993 83 O 5 S Val( 2S) 1.84401 -0.82036 84 O 5 S Ryd( 3S) 0.00103 2.16328 85 O 5 S Ryd( 4S) 0.00005 3.64984 86 O 5 px Val( 2p) 1.53260 -0.09250 87 O 5 px Ryd( 3p) 0.00018 1.18725 88 O 5 py Val( 2p) 1.53260 -0.09250 89 O 5 py Ryd( 3p) 0.00018 1.18725 90 O 5 pz Val( 2p) 1.53260 -0.09250 91 O 5 pz Ryd( 3p) 0.00018 1.18725 92 O 5 dxy Ryd( 3d) 0.00093 2.19948 93 O 5 dxz Ryd( 3d) 0.00093 2.19948 94 O 5 dyz Ryd( 3d) 0.00093 2.19948 95 O 5 dx2y2 Ryd( 3d) 0.00088 2.22556 96 O 5 dz2 Ryd( 3d) 0.00088 2.22556 WARNING: 3 low occupancy (<1.9990e) core orbitals found on Mn 1 WARNING: Population inversion found on atom Mn 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Mn 1 0.79168 17.97205 6.20496 0.03131 24.20832 O 2 -0.44792 1.99993 6.44181 0.00617 8.44792 O 3 -0.44792 1.99993 6.44181 0.00617 8.44792 O 4 -0.44792 1.99993 6.44181 0.00617 8.44792 O 5 -0.44792 1.99993 6.44181 0.00617 8.44792 ======================================================================= * Total * -1.00000 25.97179 31.97220 0.05601 58.00000 Natural Population -------------------------------------------------------- Core 25.97179 ( 99.8915% of 26) Valence 31.97220 ( 99.9131% of 32) Natural Minimal Basis 57.94399 ( 99.9034% of 58) Natural Rydberg Basis 0.05601 ( 0.0966% of 58) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Mn 1 [core]4S( 0.26)3d( 5.20)4p( 0.01)4d( 0.01)5p( 0.74)4f( 0.01) O 2 [core]2S( 1.84)2p( 4.60) O 3 [core]2S( 1.84)2p( 4.60) O 4 [core]2S( 1.84)2p( 4.60) O 5 [core]2S( 1.84)2p( 4.60) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 55.49286 2.50714 13 9 0 7 9 9 0.69 2(2) 1.90 55.34804 2.65196 13 11 0 5 9 9 0.69 3(3) 1.90 55.49286 2.50714 13 9 0 7 9 9 0.69 4(1) 1.80 55.49286 2.50714 13 9 0 7 3 9 0.69 5(2) 1.80 55.34804 2.65196 13 11 0 5 3 9 0.69 6(3) 1.80 55.49286 2.50714 13 9 0 7 3 9 0.69 7(1) 1.70 55.49283 2.50717 13 11 0 5 2 9 0.69 The hybrids on atom 5 are linearly dependent. An eigenvalue ( 0.000028) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.200 to 0.250 and the NBO search repeated. 8(2) 1.70 55.47492 2.52508 13 11 0 5 2 9 0.69 9(3) 1.70 55.34857 2.65143 13 12 0 4 2 9 0.69 10(4) 1.70 55.47492 2.52508 13 11 0 5 2 9 0.69 11(5) 1.70 55.34857 2.65143 13 12 0 4 2 9 0.69 12(6) 1.70 55.47492 2.52508 13 11 0 5 2 9 0.69 13(7) 1.70 55.34857 2.65143 13 12 0 4 2 9 0.69 14(8) 1.70 55.47492 2.52508 13 11 0 5 2 9 0.69 15(9) 1.70 55.34857 2.65143 13 12 0 4 2 9 0.69 16(1) 1.60 54.24286 3.75714 13 4 0 12 0 9 0.69 17(2) 1.60 54.24286 3.75714 13 4 0 12 0 9 0.69 18(1) 1.50 54.24286 3.75714 13 4 0 12 0 9 0.69 19(2) 1.50 54.24286 3.75714 13 4 0 12 0 9 0.69 20(1) 1.90 55.36365 2.63635 13 8 0 8 7 9 0.69 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 3 low occupancy (<1.9990e) core orbitals found on Mn 1 -------------------------------------------------------- Core 25.97177 ( 99.891% of 26) Valence Lewis 29.39189 ( 91.850% of 32) ================== ============================ Total Lewis 55.36365 ( 95.455% of 58) ----------------------------------------------------- Valence non-Lewis 2.60927 ( 4.499% of 58) Rydberg non-Lewis 0.02708 ( 0.047% of 58) ================== ============================ Total non-Lewis 2.63635 ( 4.545% of 58) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.92518) BD ( 1)Mn 1 - O 2 ( 21.04%) 0.4587*Mn 1 s( 0.00%)p 1.00( 36.72%)d 1.71( 62.93%) f 0.01( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1776 -0.0088 0.0000 0.0000 -0.0046 -0.0044 0.0000 0.0000 0.5787 0.0233 -0.3221 0.0233 0.0707 -0.0004 0.1247 -0.0072 0.0027 0.0000 0.7102 0.0016 0.0135 0.0444 0.0205 0.0003 0.0000 0.0283 -0.0137 ( 78.96%) 0.8886* O 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 -0.4043 0.0003 -0.4118 0.0003 0.8161 -0.0006 0.0132 -0.0067 -0.0065 -0.0001 -0.0238 2. (1.88055) BD ( 2)Mn 1 - O 2 ( 32.55%) 0.5705*Mn 1 s( 24.85%)p 0.70( 17.27%)d 2.32( 57.65%) f 0.01( 0.23%) 0.0000 0.0000 -0.0001 0.4979 -0.0253 -0.0001 0.0000 0.0000 0.0000 -0.2189 0.0262 0.0000 0.0000 -0.2864 0.0245 0.0000 0.0000 -0.2019 0.0272 -0.4547 -0.0062 -0.4183 -0.0095 -0.4405 -0.0069 -0.0003 0.0000 0.0223 0.0000 0.0090 -0.0220 -0.0129 -0.0001 -0.0387 -0.0064 0.0008 ( 67.45%) 0.8213* O 2 s( 11.60%)p 7.60( 88.23%)d 0.01( 0.17%) 0.0000 -0.3398 0.0229 0.0026 0.5423 -0.0031 0.5423 -0.0031 0.5423 -0.0031 -0.0235 -0.0235 -0.0235 0.0000 0.0000 3. (1.86039) BD ( 1)Mn 1 - O 3 ( 31.47%) 0.5610*Mn 1 s( 24.85%)p 0.86( 21.34%)d 2.16( 53.64%) f 0.01( 0.18%) 0.0000 0.0000 0.0001 -0.4979 0.0253 0.0001 0.0000 0.0000 0.0000 -0.3137 0.0234 0.0000 0.0000 -0.2326 0.0256 0.0000 0.0000 0.2429 -0.0255 0.4311 0.0078 -0.4316 -0.0074 -0.4037 -0.0106 0.0005 0.0000 0.0324 0.0001 -0.0080 0.0002 -0.0109 0.0001 0.0387 0.0086 -0.0018 ( 68.53%) 0.8278* O 3 s( 11.60%)p 7.60( 88.23%)d 0.01( 0.17%) 0.0000 0.3398 -0.0229 -0.0026 0.5423 -0.0031 0.5423 -0.0031 -0.5423 0.0031 0.0235 -0.0235 -0.0235 0.0000 0.0000 4. (1.93935) BD ( 1)Mn 1 - O 4 ( 21.67%) 0.4655*Mn 1 s( 0.00%)p 1.00( 36.16%)d 1.76( 63.60%) f 0.01( 0.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4014 0.0178 0.0000 0.0000 0.4358 0.0185 0.0000 0.0000 0.0995 0.0023 -0.0281 0.0039 -0.2577 0.0176 -0.2505 0.0163 -0.7066 -0.0015 0.0788 0.0002 0.0017 0.0191 0.0145 0.0218 0.0000 0.0274 -0.0245 ( 78.33%) 0.8850* O 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.7090 -0.0005 0.7046 -0.0005 -0.0044 0.0000 -0.0001 0.0114 0.0115 0.0238 -0.0001 5. (1.93126) BD ( 2)Mn 1 - O 4 ( 21.00%) 0.4582*Mn 1 s( 0.00%)p 1.00( 39.96%)d 1.50( 59.75%) f 0.01( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2161 -0.0101 0.0000 0.0000 0.1724 0.0084 0.0000 0.0000 0.5679 0.0230 -0.3191 0.0229 -0.1193 0.0070 0.1424 -0.0088 -0.0047 0.0000 -0.6786 -0.0015 0.0133 0.0424 -0.0144 0.0003 0.0000 0.0258 0.0054 ( 79.00%) 0.8888* O 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 -0.4043 0.0003 0.4118 -0.0003 0.8161 -0.0006 0.0132 0.0067 -0.0065 0.0001 0.0238 6. (1.93095) BD ( 3)Mn 1 - O 4 ( 36.14%) 0.6012*Mn 1 s( 24.85%)p 0.13( 3.11%)d 2.89( 71.85%) f 0.01( 0.19%) 0.0000 0.0000 0.0001 -0.4979 0.0253 0.0001 0.0000 0.0000 0.0000 -0.0496 0.0310 0.0000 0.0000 0.0633 -0.0304 0.0000 0.0000 -0.1481 0.0283 -0.4679 -0.0040 0.4932 0.0007 -0.5021 -0.0002 -0.0009 0.0000 -0.0645 -0.0001 0.0098 -0.0127 0.0048 0.0000 0.0387 0.0049 0.0105 ( 63.86%) 0.7991* O 4 s( 11.60%)p 7.60( 88.23%)d 0.01( 0.17%) 0.0000 0.3398 -0.0229 -0.0026 0.5423 -0.0031 -0.5423 0.0031 0.5423 -0.0031 -0.0235 0.0235 -0.0235 0.0000 0.0000 7. (1.93943) BD ( 1)Mn 1 - O 5 ( 21.67%) 0.4655*Mn 1 s( 0.00%)p 1.00( 36.20%)d 1.76( 63.56%) f 0.01( 0.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4017 0.0178 0.0000 0.0000 0.4357 0.0185 0.0000 0.0000 0.1012 0.0024 -0.0300 0.0040 -0.2577 0.0176 -0.2506 0.0163 0.7070 0.0016 0.0713 0.0002 0.0017 0.0191 0.0145 -0.0217 0.0000 0.0274 -0.0245 ( 78.33%) 0.8851* O 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.7090 -0.0005 0.7046 -0.0005 0.0044 0.0000 0.0001 0.0114 0.0115 -0.0238 0.0001 8. (1.89674) BD ( 2)Mn 1 - O 5 ( 33.73%) 0.5808*Mn 1 s( 24.85%)p 0.50( 12.49%)d 2.51( 62.45%) f 0.01( 0.21%) 0.0000 0.0000 -0.0001 0.4979 -0.0253 -0.0001 0.0000 0.0000 0.0000 -0.1445 0.0282 0.0000 0.0000 0.1171 -0.0293 0.0000 0.0000 0.2967 -0.0244 0.4178 0.0099 0.4799 0.0028 -0.4653 -0.0039 -0.0001 0.0000 -0.0544 -0.0001 -0.0072 0.0096 0.0068 0.0001 -0.0387 0.0198 0.0079 ( 66.27%) 0.8141* O 5 s( 11.60%)p 7.60( 88.23%)d 0.01( 0.17%) 0.0000 -0.3398 0.0229 0.0026 0.5423 -0.0031 -0.5423 0.0031 -0.5423 0.0031 0.0235 0.0235 -0.0235 0.0000 0.0000 9. (2.00000) CR ( 1)Mn 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 2)Mn 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99987) CR ( 3)Mn 1 s(100.00%) 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR ( 4)Mn 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99073) CR ( 5)Mn 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (2.00000) CR ( 6)Mn 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99073) CR ( 7)Mn 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (2.00000) CR ( 8)Mn 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99073) CR ( 9)Mn 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99993) CR ( 1) O 2 s(100.00%) 1.0000 0.0004 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99993) CR ( 1) O 3 s(100.00%) 1.0000 0.0004 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99993) CR ( 1) O 4 s(100.00%) 1.0000 0.0004 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99993) CR ( 1) O 5 s(100.00%) 1.0000 0.0004 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.28313) LP*( 1)Mn 1 s( 0.00%)p 1.00( 96.60%)d 0.04( 3.39%) f 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6539 -0.0003 0.0000 0.0000 0.6585 0.0003 0.0000 0.0000 -0.3237 -0.0002 0.0460 0.0055 -0.0936 -0.0112 0.0929 0.0111 0.0013 0.0000 0.1189 0.0003 -0.0003 -0.0014 -0.0078 0.0000 0.0000 -0.0020 0.0052 23. (1.91339) LP ( 1) O 2 s( 88.43%)p 0.13( 11.57%)d 0.00( 0.00%) -0.0004 0.9404 0.0061 0.0005 0.1964 -0.0020 0.1964 -0.0020 0.1964 -0.0020 0.0010 0.0010 0.0010 0.0000 0.0000 24. (1.60862) LP ( 2) O 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.7090 0.0007 -0.7046 -0.0007 -0.0044 0.0000 -0.0001 -0.0106 0.0107 -0.0232 0.0001 25. (1.91339) LP ( 1) O 3 s( 88.43%)p 0.13( 11.57%)d 0.00( 0.00%) -0.0004 0.9404 0.0061 0.0005 -0.1964 0.0020 -0.1964 0.0020 0.1964 -0.0020 0.0010 -0.0010 -0.0010 0.0000 0.0000 26. (1.60862) LP ( 2) O 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 -0.7068 -0.0007 0.7068 0.0007 0.0000 0.0000 0.0000 0.0106 -0.0106 -0.0232 0.0000 27. (1.60862) LP ( 3) O 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.4081 0.0004 0.4081 0.0004 0.8162 0.0008 0.0123 0.0061 0.0061 0.0000 -0.0232 28. (1.91339) LP ( 1) O 4 s( 88.43%)p 0.13( 11.57%)d 0.00( 0.00%) -0.0004 0.9404 0.0061 0.0005 -0.1964 0.0020 0.1964 -0.0020 -0.1964 0.0020 -0.0010 0.0010 -0.0010 0.0000 0.0000 29. (1.91339) LP ( 1) O 5 s( 88.43%)p 0.13( 11.57%)d 0.00( 0.00%) -0.0004 0.9404 0.0061 0.0005 0.1964 -0.0020 -0.1964 0.0020 -0.1964 0.0020 -0.0010 -0.0010 0.0010 0.0000 0.0000 30. (1.60862) LP ( 2) O 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.4043 0.0004 -0.4119 -0.0004 0.8162 0.0008 0.0123 -0.0062 0.0061 0.0001 0.0232 31. (0.00559) RY*( 1)Mn 1 s( 0.00%)p 1.00( 2.71%)d10.56( 28.63%) f25.31( 68.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0202 0.0272 0.0000 0.0000 -0.0505 0.0683 0.0000 0.0000 -0.0815 0.1101 0.0197 0.4444 0.0122 0.2756 0.0049 0.1099 0.0002 0.0000 -0.0166 0.0000 0.0966 0.5677 0.2488 0.0053 0.0000 0.4700 -0.2685 32. (0.00363) RY*( 2)Mn 1 s( 0.00%)p 1.00( 4.61%)d15.42( 71.12%) f 5.26( 24.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0364 0.1594 0.0000 0.0000 -0.0180 0.0788 0.0000 0.0000 0.0252 -0.1106 -0.0117 -0.4451 0.0083 0.3170 0.0169 0.6418 -0.0002 0.0000 -0.0123 0.0000 -0.0970 -0.2050 0.2988 -0.0055 0.0000 0.0181 -0.3188 33. (0.00359) RY*( 3)Mn 1 s( 96.87%)p 0.00( 0.00%)d 0.00( 0.00%) f 0.03( 3.13%) 0.0000 0.0000 0.0000 0.0637 0.9822 0.0011 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1768 0.0000 0.0000 34. (0.00276) RY*( 4)Mn 1 s( 0.00%)p 0.00( 0.00%)d 1.00( 0.11%) f99.99( 99.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0025 -0.0002 -0.0102 0.0000 0.0000 0.0000 0.0005 0.0308 0.0001 -0.0002 0.0000 -0.0022 -0.0005 0.0000 0.9995 0.0000 -0.0002 0.0000 35. (0.00274) RY*( 5)Mn 1 s( 0.00%)p 1.00( 3.27%)d16.17( 52.85%) f13.43( 43.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0082 0.0000 0.0000 0.0002 0.1806 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0010 0.0133 0.7257 0.0006 0.0329 0.0001 0.0000 0.0226 0.0000 -0.0002 0.0033 -0.6054 0.0000 0.0000 0.0116 0.2688 36. (0.00236) RY*( 6)Mn 1 s( 0.00%)p 1.00( 4.84%)d15.98( 77.39%) f 3.67( 17.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0162 -0.1671 0.0000 0.0000 0.0075 0.0773 0.0000 0.0000 -0.0115 -0.1185 -0.0071 -0.4761 0.0046 0.3106 -0.0100 -0.6713 -0.0001 0.0000 -0.0057 0.0000 -0.1038 0.1896 0.2379 -0.0049 0.0000 -0.0383 -0.2699 37. (0.00215) RY*( 7)Mn 1 s( 0.00%)p 1.00( 2.55%)d15.76( 40.25%) f22.39( 57.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0059 -0.0390 0.0000 0.0000 0.0119 0.0790 0.0000 0.0000 0.0198 0.1312 0.0068 0.5266 0.0041 0.3171 -0.0020 -0.1566 0.0001 0.0000 -0.0055 0.0000 0.1149 -0.4855 0.2560 0.0057 0.0000 -0.4193 -0.2858 38. (0.00003) RY*( 8)Mn 1 s( 13.71%)p 0.00( 0.00%)d 0.00( 0.00%) f 6.29( 86.29%) 39. (0.00002) RY*( 9)Mn 1 s( 0.00%)p 1.00( 93.80%)d 0.07( 6.20%) f 0.00( 0.00%) 40. (0.00002) RY*(10)Mn 1 s( 0.00%)p 1.00( 93.80%)d 0.07( 6.20%) f 0.00( 0.00%) 41. (0.00002) RY*(11)Mn 1 s( 0.00%)p 1.00( 93.81%)d 0.07( 6.19%) f 0.00( 0.00%) 42. (0.00001) RY*(12)Mn 1 s( 0.00%)p 1.00( 0.25%)d16.41( 4.09%) f99.99( 95.66%) 43. (0.00000) RY*(13)Mn 1 s( 99.83%)p 0.00( 0.00%)d 0.00( 0.00%) f 0.00( 0.17%) 44. (0.00000) RY*(14)Mn 1 s( 90.18%)p 0.00( 0.00%)d 0.00( 0.00%) f 0.11( 9.82%) 45. (0.00000) RY*(15)Mn 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00000) RY*(16)Mn 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00001) RY*(17)Mn 1 s( 0.00%)p 1.00( 0.24%)d16.84( 4.09%) f99.99( 95.66%) 48. (0.00001) RY*(18)Mn 1 s( 0.00%)p 1.00( 0.25%)d16.39( 4.09%) f99.99( 95.66%) 49. (0.00048) RY*( 1) O 2 s( 10.90%)p 5.76( 62.86%)d 2.41( 26.24%) 0.0000 -0.0062 0.3106 -0.1120 0.0099 0.4576 0.0099 0.4576 0.0099 0.4576 0.2957 0.2957 0.2957 0.0000 0.0000 50. (0.00019) RY*( 2) O 2 s( 86.27%)p 0.16( 13.67%)d 0.00( 0.06%) 0.0000 0.0015 0.8486 -0.3775 -0.0129 -0.2130 -0.0129 -0.2130 -0.0129 -0.2130 -0.0146 -0.0146 -0.0146 0.0000 0.0000 51. (0.00011) RY*( 3) O 2 s( 0.00%)p 1.00( 97.46%)d 0.03( 2.54%) 0.0000 0.0000 0.0000 0.0000 0.0023 0.7002 -0.0023 -0.6959 0.0000 -0.0044 0.0006 0.0871 -0.0876 0.1009 -0.0005 52. (0.00011) RY*( 4) O 2 s( 0.00%)p 1.00( 95.94%)d 0.04( 4.06%) 0.0000 0.0000 0.0000 0.0000 -0.0025 -0.3961 -0.0025 -0.4036 0.0050 0.7997 -0.1353 0.0683 0.0670 0.0006 0.1147 53. (0.00005) RY*( 5) O 2 s( 0.00%)p 1.00( 3.07%)d31.62( 96.93%) 54. (0.00004) RY*( 6) O 2 s( 0.00%)p 1.00( 2.16%)d45.36( 97.84%) 55. (0.00002) RY*( 7) O 2 s( 4.29%)p 5.37( 23.06%)d16.93( 72.65%) 56. (0.00001) RY*( 8) O 2 s( 98.48%)p 0.01( 0.62%)d 0.01( 0.90%) 57. (0.00001) RY*( 9) O 2 s( 0.00%)p 1.00( 0.72%)d99.99( 99.27%) 58. (0.00001) RY*(10) O 2 s( 0.01%)p60.13( 0.82%)d99.99( 99.17%) 59. (0.00048) RY*( 1) O 3 s( 10.90%)p 5.76( 62.86%)d 2.41( 26.24%) 0.0000 -0.0062 0.3106 -0.1120 -0.0099 -0.4576 -0.0099 -0.4576 0.0099 0.4576 0.2957 -0.2957 -0.2957 0.0000 0.0000 60. (0.00019) RY*( 2) O 3 s( 86.27%)p 0.16( 13.67%)d 0.00( 0.06%) 0.0000 0.0015 0.8486 -0.3775 0.0129 0.2130 0.0129 0.2130 -0.0129 -0.2130 -0.0146 0.0146 0.0146 0.0000 0.0000 61. (0.00011) RY*( 3) O 3 s( 0.00%)p 1.00( 97.46%)d 0.03( 2.54%) 0.0000 0.0000 0.0000 0.0000 -0.0023 -0.6874 0.0023 0.7083 0.0001 0.0209 -0.0026 -0.0886 0.0860 0.1009 0.0026 62. (0.00011) RY*( 4) O 3 s( 0.00%)p 1.00( 97.46%)d 0.03( 2.54%) 0.0000 0.0000 0.0000 0.0000 0.0014 0.4210 0.0013 0.3848 0.0027 0.8058 -0.1008 -0.0481 -0.0527 -0.0026 0.1009 63. (0.00004) RY*( 5) O 3 s( 0.00%)p 1.00( 1.90%)d51.69( 98.10%) 64. (0.00004) RY*( 6) O 3 s( 0.00%)p 1.00( 1.90%)d51.69( 98.10%) 65. (0.00001) RY*( 7) O 3 s( 97.15%)p 0.01( 1.03%)d 0.02( 1.82%) 66. (0.00002) RY*( 8) O 3 s( 5.64%)p 4.01( 22.64%)d12.72( 71.72%) 67. (0.00001) RY*( 9) O 3 s( 0.00%)p 1.00( 0.72%)d99.99( 99.28%) 68. (0.00001) RY*(10) O 3 s( 0.00%)p 1.00( 0.72%)d99.99( 99.28%) 69. (0.00048) RY*( 1) O 4 s( 10.90%)p 5.76( 62.86%)d 2.41( 26.24%) 0.0000 -0.0062 0.3106 -0.1120 -0.0099 -0.4576 0.0099 0.4576 -0.0099 -0.4576 -0.2957 0.2957 -0.2957 0.0000 0.0000 70. (0.00019) RY*( 2) O 4 s( 86.27%)p 0.16( 13.67%)d 0.00( 0.06%) 0.0000 0.0015 0.8486 -0.3775 0.0129 0.2130 -0.0129 -0.2130 0.0129 0.2130 0.0146 -0.0146 0.0146 0.0000 0.0000 71. (0.00011) RY*( 3) O 4 s( 0.00%)p 1.00( 95.94%)d 0.04( 4.06%) 0.0000 0.0000 0.0000 0.0000 0.0044 0.6925 0.0044 0.6927 0.0000 0.0002 0.0000 -0.1172 -0.1172 -0.1147 0.0000 72. (0.00011) RY*( 4) O 4 s( 0.00%)p 1.00( 95.94%)d 0.04( 4.06%) 0.0000 0.0000 0.0000 0.0000 -0.0025 -0.4000 0.0025 0.3997 0.0050 0.7997 -0.1353 -0.0676 0.0677 0.0000 -0.1147 73. (0.00005) RY*( 5) O 4 s( 0.00%)p 1.00( 3.32%)d29.08( 96.68%) 74. (0.00005) RY*( 6) O 4 s( 0.00%)p 1.00( 3.32%)d29.08( 96.68%) 75. (0.00001) RY*( 7) O 4 s( 99.93%)p 0.00( 0.06%)d 0.00( 0.01%) 76. (0.00002) RY*( 8) O 4 s( 2.86%)p 8.27( 23.62%)d25.73( 73.52%) 77. (0.00001) RY*( 9) O 4 s( 0.00%)p 1.00( 0.82%)d99.99( 99.18%) 78. (0.00001) RY*(10) O 4 s( 0.00%)p 1.00( 0.82%)d99.99( 99.18%) 79. (0.00048) RY*( 1) O 5 s( 10.90%)p 5.76( 62.86%)d 2.41( 26.24%) 0.0000 -0.0062 0.3106 -0.1120 0.0099 0.4576 -0.0099 -0.4576 -0.0099 -0.4576 -0.2957 -0.2957 0.2957 0.0000 0.0000 80. (0.00019) RY*( 2) O 5 s( 86.27%)p 0.16( 13.67%)d 0.00( 0.06%) 0.0000 0.0015 0.8486 -0.3775 -0.0129 -0.2130 0.0129 0.2130 0.0129 0.2130 0.0146 0.0146 -0.0146 0.0000 0.0000 81. (0.00011) RY*( 3) O 5 s( 0.00%)p 1.00( 95.96%)d 0.04( 4.04%) 0.0000 0.0000 0.0000 0.0000 -0.0042 -0.6469 -0.0045 -0.7308 0.0003 0.0839 -0.0103 0.1217 0.1114 -0.1140 -0.0104 82. (0.00011) RY*( 4) O 5 s( 0.00%)p 1.00( 97.44%)d 0.03( 2.56%) 0.0000 0.0000 0.0000 0.0000 0.0018 0.4728 -0.0009 -0.3288 0.0027 0.8017 -0.1003 0.0378 -0.0625 0.0120 -0.1004 83. (0.00004) RY*( 5) O 5 s( 0.00%)p 1.00( 2.26%)d43.19( 97.74%) 84. (0.00005) RY*( 6) O 5 s( 0.00%)p 1.00( 2.96%)d32.79( 97.04%) 85. (0.00001) RY*( 7) O 5 s( 99.93%)p 0.00( 0.06%)d 0.00( 0.01%) 86. (0.00002) RY*( 8) O 5 s( 2.86%)p 8.27( 23.62%)d25.73( 73.52%) 87. (0.00001) RY*( 9) O 5 s( 0.00%)p 1.00( 0.82%)d99.99( 99.18%) 88. (0.00001) RY*(10) O 5 s( 0.00%)p 1.00( 0.72%)d99.99( 99.28%) 89. (0.42087) BD*( 1)Mn 1 - O 2 ( 78.96%) 0.8886*Mn 1 s( 0.00%)p 1.00( 36.72%)d 1.71( 62.93%) f 0.01( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1776 -0.0088 0.0000 0.0000 -0.0046 -0.0044 0.0000 0.0000 0.5787 0.0233 -0.3221 0.0233 0.0707 -0.0004 0.1247 -0.0072 0.0027 0.0000 0.7102 0.0016 0.0135 0.0444 0.0205 0.0003 0.0000 0.0283 -0.0137 ( 21.04%) -0.4587* O 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 -0.4043 0.0003 -0.4118 0.0003 0.8161 -0.0006 0.0132 -0.0067 -0.0065 -0.0001 -0.0238 90. (0.14708) BD*( 2)Mn 1 - O 2 ( 67.45%) 0.8213*Mn 1 s( 24.85%)p 0.70( 17.27%)d 2.32( 57.65%) f 0.01( 0.23%) 0.0000 0.0000 -0.0001 0.4979 -0.0253 -0.0001 0.0000 0.0000 0.0000 -0.2189 0.0262 0.0000 0.0000 -0.2864 0.0245 0.0000 0.0000 -0.2019 0.0272 -0.4547 -0.0062 -0.4183 -0.0095 -0.4405 -0.0069 -0.0003 0.0000 0.0223 0.0000 0.0090 -0.0220 -0.0129 -0.0001 -0.0387 -0.0064 0.0008 ( 32.55%) -0.5705* O 2 s( 11.60%)p 7.60( 88.23%)d 0.01( 0.17%) 0.0000 -0.3398 0.0229 0.0026 0.5423 -0.0031 0.5423 -0.0031 0.5423 -0.0031 -0.0235 -0.0235 -0.0235 0.0000 0.0000 91. (0.13157) BD*( 1)Mn 1 - O 3 ( 68.53%) 0.8278*Mn 1 s( 24.85%)p 0.86( 21.34%)d 2.16( 53.64%) f 0.01( 0.18%) 0.0000 0.0000 0.0001 -0.4979 0.0253 0.0001 0.0000 0.0000 0.0000 -0.3137 0.0234 0.0000 0.0000 -0.2326 0.0256 0.0000 0.0000 0.2429 -0.0255 0.4311 0.0078 -0.4316 -0.0074 -0.4037 -0.0106 0.0005 0.0000 0.0324 0.0001 -0.0080 0.0002 -0.0109 0.0001 0.0387 0.0086 -0.0018 ( 31.47%) -0.5610* O 3 s( 11.60%)p 7.60( 88.23%)d 0.01( 0.17%) 0.0000 0.3398 -0.0229 -0.0026 0.5423 -0.0031 0.5423 -0.0031 -0.5423 0.0031 0.0235 -0.0235 -0.0235 0.0000 0.0000 92. (0.41303) BD*( 1)Mn 1 - O 4 ( 78.33%) 0.8850*Mn 1 s( 0.00%)p 1.00( 36.16%)d 1.76( 63.60%) f 0.01( 0.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4014 0.0178 0.0000 0.0000 0.4358 0.0185 0.0000 0.0000 0.0995 0.0023 -0.0281 0.0039 -0.2577 0.0176 -0.2505 0.0163 -0.7066 -0.0015 0.0788 0.0002 0.0017 0.0191 0.0145 0.0218 0.0000 0.0274 -0.0245 ( 21.67%) -0.4655* O 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.7090 -0.0005 0.7046 -0.0005 -0.0044 0.0000 -0.0001 0.0114 0.0115 0.0238 -0.0001 93. (0.39456) BD*( 2)Mn 1 - O 4 ( 79.00%) 0.8888*Mn 1 s( 0.00%)p 1.00( 39.96%)d 1.50( 59.75%) f 0.01( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2161 -0.0101 0.0000 0.0000 0.1724 0.0084 0.0000 0.0000 0.5679 0.0230 -0.3191 0.0229 -0.1193 0.0070 0.1424 -0.0088 -0.0047 0.0000 -0.6786 -0.0015 0.0133 0.0424 -0.0144 0.0003 0.0000 0.0258 0.0054 ( 21.00%) -0.4582* O 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 -0.4043 0.0003 0.4118 -0.0003 0.8161 -0.0006 0.0132 0.0067 -0.0065 0.0001 0.0238 94. (0.23046) BD*( 3)Mn 1 - O 4 ( 63.86%) 0.7991*Mn 1 s( 24.85%)p 0.13( 3.11%)d 2.89( 71.85%) f 0.01( 0.19%) 0.0000 0.0000 0.0001 -0.4979 0.0253 0.0001 0.0000 0.0000 0.0000 -0.0496 0.0310 0.0000 0.0000 0.0633 -0.0304 0.0000 0.0000 -0.1481 0.0283 -0.4679 -0.0040 0.4932 0.0007 -0.5021 -0.0002 -0.0009 0.0000 -0.0645 -0.0001 0.0098 -0.0127 0.0048 0.0000 0.0387 0.0049 0.0105 ( 36.14%) -0.6012* O 4 s( 11.60%)p 7.60( 88.23%)d 0.01( 0.17%) 0.0000 0.3398 -0.0229 -0.0026 0.5423 -0.0031 -0.5423 0.0031 0.5423 -0.0031 -0.0235 0.0235 -0.0235 0.0000 0.0000 95. (0.41269) BD*( 1)Mn 1 - O 5 ( 78.33%) 0.8851*Mn 1 s( 0.00%)p 1.00( 36.20%)d 1.76( 63.56%) f 0.01( 0.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4017 0.0178 0.0000 0.0000 0.4357 0.0185 0.0000 0.0000 0.1012 0.0024 -0.0300 0.0040 -0.2577 0.0176 -0.2506 0.0163 0.7070 0.0016 0.0713 0.0002 0.0017 0.0191 0.0145 -0.0217 0.0000 0.0274 -0.0245 ( 21.67%) -0.4655* O 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.7090 -0.0005 0.7046 -0.0005 0.0044 0.0000 0.0001 0.0114 0.0115 -0.0238 0.0001 96. (0.17588) BD*( 2)Mn 1 - O 5 ( 66.27%) 0.8141*Mn 1 s( 24.85%)p 0.50( 12.49%)d 2.51( 62.45%) f 0.01( 0.21%) 0.0000 0.0000 -0.0001 0.4979 -0.0253 -0.0001 0.0000 0.0000 0.0000 -0.1445 0.0282 0.0000 0.0000 0.1171 -0.0293 0.0000 0.0000 0.2967 -0.0244 0.4178 0.0099 0.4799 0.0028 -0.4653 -0.0039 -0.0001 0.0000 -0.0544 -0.0001 -0.0072 0.0096 0.0068 0.0001 -0.0387 0.0198 0.0079 ( 33.73%) -0.5808* O 5 s( 11.60%)p 7.60( 88.23%)d 0.01( 0.17%) 0.0000 -0.3398 0.0229 0.0026 0.5423 -0.0031 -0.5423 0.0031 -0.5423 0.0031 0.0235 0.0235 -0.0235 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Mn 1 - O 2 54.7 45.0 17.2 182.8 68.1 35.3 225.5 90.0 4. BD ( 1)Mn 1 - O 4 125.3 135.0 80.6 47.3 93.5 90.2 44.8 90.0 5. BD ( 2)Mn 1 - O 4 125.3 135.0 26.1 141.4 99.3 35.3 134.5 90.0 7. BD ( 1)Mn 1 - O 5 125.3 315.0 80.5 47.3 97.3 89.8 44.8 90.0 22. LP*( 1)Mn 1 -- -- 109.2 134.8 -- -- -- -- 24. LP ( 2) O 2 -- -- 90.2 315.2 -- -- -- -- 26. LP ( 2) O 3 -- -- 90.0 135.0 -- -- -- -- 27. LP ( 3) O 3 -- -- 35.3 45.0 -- -- -- -- 30. LP ( 2) O 5 -- -- 35.3 314.5 -- -- -- -- 89. BD*( 1)Mn 1 - O 2 54.7 45.0 17.2 182.8 68.1 35.3 225.5 90.0 92. BD*( 1)Mn 1 - O 4 125.3 135.0 80.6 47.3 93.5 90.2 44.8 90.0 93. BD*( 2)Mn 1 - O 4 125.3 135.0 26.1 141.4 99.3 35.3 134.5 90.0 95. BD*( 1)Mn 1 - O 5 125.3 315.0 80.5 47.3 97.3 89.8 44.8 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Mn 1 - O 2 / 37. RY*( 7)Mn 1 0.52 2.45 0.033 1. BD ( 1)Mn 1 - O 2 / 40. RY*( 10)Mn 1 1.39 0.62 0.027 1. BD ( 1)Mn 1 - O 2 / 90. BD*( 2)Mn 1 - O 2 2.33 0.54 0.032 1. BD ( 1)Mn 1 - O 2 / 91. BD*( 1)Mn 1 - O 3 6.44 0.56 0.054 1. BD ( 1)Mn 1 - O 2 / 92. BD*( 1)Mn 1 - O 4 1.04 0.34 0.018 1. BD ( 1)Mn 1 - O 2 / 93. BD*( 2)Mn 1 - O 4 18.14 0.36 0.079 1. BD ( 1)Mn 1 - O 2 / 94. BD*( 3)Mn 1 - O 4 2.09 0.44 0.028 1. BD ( 1)Mn 1 - O 2 / 95. BD*( 1)Mn 1 - O 5 1.05 0.34 0.019 1. BD ( 1)Mn 1 - O 2 / 96. BD*( 2)Mn 1 - O 5 7.92 0.50 0.058 2. BD ( 2)Mn 1 - O 2 / 31. RY*( 1)Mn 1 0.76 2.80 0.042 2. BD ( 2)Mn 1 - O 2 / 38. RY*( 8)Mn 1 1.07 3.21 0.054 2. BD ( 2)Mn 1 - O 2 / 43. RY*( 13)Mn 1 1.37 16.86 0.140 2. BD ( 2)Mn 1 - O 2 / 90. BD*( 2)Mn 1 - O 2 5.43 0.79 0.059 2. BD ( 2)Mn 1 - O 2 / 91. BD*( 1)Mn 1 - O 3 5.70 0.81 0.061 2. BD ( 2)Mn 1 - O 2 / 92. BD*( 1)Mn 1 - O 4 4.98 0.60 0.053 2. BD ( 2)Mn 1 - O 2 / 93. BD*( 2)Mn 1 - O 4 1.18 0.62 0.026 2. BD ( 2)Mn 1 - O 2 / 94. BD*( 3)Mn 1 - O 4 10.21 0.69 0.077 2. BD ( 2)Mn 1 - O 2 / 95. BD*( 1)Mn 1 - O 5 5.01 0.60 0.053 2. BD ( 2)Mn 1 - O 2 / 96. BD*( 2)Mn 1 - O 5 7.35 0.76 0.068 3. BD ( 1)Mn 1 - O 3 / 38. RY*( 8)Mn 1 0.97 3.21 0.052 3. BD ( 1)Mn 1 - O 3 / 43. RY*( 13)Mn 1 1.25 16.86 0.135 3. BD ( 1)Mn 1 - O 3 / 89. BD*( 1)Mn 1 - O 2 5.14 0.60 0.053 3. BD ( 1)Mn 1 - O 3 / 90. BD*( 2)Mn 1 - O 2 5.78 0.79 0.060 3. BD ( 1)Mn 1 - O 3 / 91. BD*( 1)Mn 1 - O 3 5.52 0.81 0.060 3. BD ( 1)Mn 1 - O 3 / 92. BD*( 1)Mn 1 - O 4 4.96 0.59 0.052 3. BD ( 1)Mn 1 - O 3 / 93. BD*( 2)Mn 1 - O 4 2.31 0.61 0.036 3. BD ( 1)Mn 1 - O 3 / 94. BD*( 3)Mn 1 - O 4 9.25 0.69 0.073 3. BD ( 1)Mn 1 - O 3 / 95. BD*( 1)Mn 1 - O 5 4.92 0.59 0.052 3. BD ( 1)Mn 1 - O 3 / 96. BD*( 2)Mn 1 - O 5 5.85 0.75 0.060 4. BD ( 1)Mn 1 - O 4 / 39. RY*( 9)Mn 1 0.68 0.62 0.019 4. BD ( 1)Mn 1 - O 4 / 90. BD*( 2)Mn 1 - O 2 11.13 0.54 0.071 4. BD ( 1)Mn 1 - O 4 / 91. BD*( 1)Mn 1 - O 3 6.70 0.56 0.056 4. BD ( 1)Mn 1 - O 4 / 93. BD*( 2)Mn 1 - O 4 0.73 0.37 0.016 4. BD ( 1)Mn 1 - O 4 / 95. BD*( 1)Mn 1 - O 5 14.06 0.35 0.069 5. BD ( 2)Mn 1 - O 4 / 40. RY*( 10)Mn 1 1.30 0.62 0.026 5. BD ( 2)Mn 1 - O 4 / 89. BD*( 1)Mn 1 - O 2 16.47 0.35 0.074 5. BD ( 2)Mn 1 - O 4 / 90. BD*( 2)Mn 1 - O 2 3.08 0.54 0.037 5. BD ( 2)Mn 1 - O 4 / 91. BD*( 1)Mn 1 - O 3 4.96 0.56 0.048 5. BD ( 2)Mn 1 - O 4 / 93. BD*( 2)Mn 1 - O 4 0.59 0.36 0.014 5. BD ( 2)Mn 1 - O 4 / 94. BD*( 3)Mn 1 - O 4 0.58 0.44 0.015 5. BD ( 2)Mn 1 - O 4 / 96. BD*( 2)Mn 1 - O 5 11.39 0.50 0.070 6. BD ( 3)Mn 1 - O 4 / 22. LP*( 1)Mn 1 6.06 0.90 0.070 6. BD ( 3)Mn 1 - O 4 / 38. RY*( 8)Mn 1 1.42 3.21 0.061 6. BD ( 3)Mn 1 - O 4 / 43. RY*( 13)Mn 1 1.79 16.86 0.158 6. BD ( 3)Mn 1 - O 4 / 89. BD*( 1)Mn 1 - O 2 0.74 0.60 0.021 6. BD ( 3)Mn 1 - O 4 / 90. BD*( 2)Mn 1 - O 2 9.95 0.79 0.081 6. BD ( 3)Mn 1 - O 4 / 91. BD*( 1)Mn 1 - O 3 8.91 0.81 0.077 6. BD ( 3)Mn 1 - O 4 / 94. BD*( 3)Mn 1 - O 4 4.39 0.69 0.051 6. BD ( 3)Mn 1 - O 4 / 96. BD*( 2)Mn 1 - O 5 14.00 0.76 0.094 7. BD ( 1)Mn 1 - O 5 / 39. RY*( 9)Mn 1 0.68 0.62 0.019 7. BD ( 1)Mn 1 - O 5 / 90. BD*( 2)Mn 1 - O 2 11.15 0.54 0.071 7. BD ( 1)Mn 1 - O 5 / 91. BD*( 1)Mn 1 - O 3 6.68 0.56 0.056 7. BD ( 1)Mn 1 - O 5 / 92. BD*( 1)Mn 1 - O 4 14.04 0.35 0.069 7. BD ( 1)Mn 1 - O 5 / 93. BD*( 2)Mn 1 - O 4 0.71 0.37 0.016 8. BD ( 2)Mn 1 - O 5 / 22. LP*( 1)Mn 1 2.50 0.90 0.044 8. BD ( 2)Mn 1 - O 5 / 38. RY*( 8)Mn 1 1.18 3.21 0.056 8. BD ( 2)Mn 1 - O 5 / 43. RY*( 13)Mn 1 1.51 16.86 0.146 8. BD ( 2)Mn 1 - O 5 / 89. BD*( 1)Mn 1 - O 2 2.99 0.60 0.041 8. BD ( 2)Mn 1 - O 5 / 90. BD*( 2)Mn 1 - O 2 7.26 0.79 0.068 8. BD ( 2)Mn 1 - O 5 / 91. BD*( 1)Mn 1 - O 3 5.67 0.81 0.061 8. BD ( 2)Mn 1 - O 5 / 93. BD*( 2)Mn 1 - O 4 4.95 0.62 0.053 8. BD ( 2)Mn 1 - O 5 / 94. BD*( 3)Mn 1 - O 4 14.12 0.69 0.091 8. BD ( 2)Mn 1 - O 5 / 96. BD*( 2)Mn 1 - O 5 5.18 0.76 0.057 11. CR ( 3)Mn 1 / 90. BD*( 2)Mn 1 - O 2 2.72 6.03 0.119 11. CR ( 3)Mn 1 / 91. BD*( 1)Mn 1 - O 3 2.51 6.06 0.114 11. CR ( 3)Mn 1 / 94. BD*( 3)Mn 1 - O 4 3.41 5.94 0.135 11. CR ( 3)Mn 1 / 96. BD*( 2)Mn 1 - O 5 2.95 6.00 0.124 13. CR ( 5)Mn 1 / 22. LP*( 1)Mn 1 0.94 2.50 0.046 13. CR ( 5)Mn 1 / 90. BD*( 2)Mn 1 - O 2 2.50 2.39 0.071 13. CR ( 5)Mn 1 / 91. BD*( 1)Mn 1 - O 3 2.01 2.41 0.064 13. CR ( 5)Mn 1 / 94. BD*( 3)Mn 1 - O 4 3.60 2.29 0.086 13. CR ( 5)Mn 1 / 96. BD*( 2)Mn 1 - O 5 2.93 2.36 0.077 15. CR ( 7)Mn 1 / 22. LP*( 1)Mn 1 0.95 2.50 0.047 15. CR ( 7)Mn 1 / 90. BD*( 2)Mn 1 - O 2 2.21 2.39 0.067 15. CR ( 7)Mn 1 / 91. BD*( 1)Mn 1 - O 3 2.34 2.41 0.069 15. CR ( 7)Mn 1 / 94. BD*( 3)Mn 1 - O 4 3.52 2.29 0.085 15. CR ( 7)Mn 1 / 96. BD*( 2)Mn 1 - O 5 3.07 2.36 0.079 17. CR ( 9)Mn 1 / 90. BD*( 2)Mn 1 - O 2 2.59 2.39 0.073 17. CR ( 9)Mn 1 / 91. BD*( 1)Mn 1 - O 3 2.30 2.41 0.069 17. CR ( 9)Mn 1 / 94. BD*( 3)Mn 1 - O 4 3.11 2.29 0.080 17. CR ( 9)Mn 1 / 96. BD*( 2)Mn 1 - O 5 2.26 2.36 0.068 18. CR ( 1) O 2 / 92. BD*( 1)Mn 1 - O 4 1.50 18.93 0.169 18. CR ( 1) O 2 / 95. BD*( 1)Mn 1 - O 5 1.50 18.93 0.169 19. CR ( 1) O 3 / 89. BD*( 1)Mn 1 - O 2 0.88 18.93 0.130 19. CR ( 1) O 3 / 92. BD*( 1)Mn 1 - O 4 0.85 18.93 0.127 19. CR ( 1) O 3 / 93. BD*( 2)Mn 1 - O 4 0.66 18.95 0.111 19. CR ( 1) O 3 / 95. BD*( 1)Mn 1 - O 5 0.85 18.93 0.127 20. CR ( 1) O 4 / 22. LP*( 1)Mn 1 9.91 19.23 0.421 21. CR ( 1) O 5 / 22. LP*( 1)Mn 1 3.62 19.23 0.254 21. CR ( 1) O 5 / 89. BD*( 1)Mn 1 - O 2 1.04 18.93 0.141 21. CR ( 1) O 5 / 93. BD*( 2)Mn 1 - O 4 1.53 18.95 0.170 22. LP*( 1)Mn 1 / 35. RY*( 5)Mn 1 0.63 1.72 0.078 22. LP*( 1)Mn 1 / 36. RY*( 6)Mn 1 3.08 1.53 0.162 22. LP*( 1)Mn 1 / 51. RY*( 3) O 2 0.78 0.71 0.056 22. LP*( 1)Mn 1 / 61. RY*( 3) O 3 0.77 0.71 0.055 22. LP*( 1)Mn 1 / 75. RY*( 7) O 4 0.86 3.27 0.126 22. LP*( 1)Mn 1 / 76. RY*( 8) O 4 0.64 1.44 0.072 22. LP*( 1)Mn 1 / 82. RY*( 4) O 5 0.54 0.71 0.046 23. LP ( 1) O 2 / 22. LP*( 1)Mn 1 2.36 1.23 0.051 23. LP ( 1) O 2 / 31. RY*( 1)Mn 1 2.23 3.14 0.076 23. LP ( 1) O 2 / 32. RY*( 2)Mn 1 0.58 2.83 0.037 23. LP ( 1) O 2 / 33. RY*( 3)Mn 1 0.56 1.39 0.025 23. LP ( 1) O 2 / 35. RY*( 5)Mn 1 0.92 2.96 0.048 23. LP ( 1) O 2 / 36. RY*( 6)Mn 1 1.06 2.76 0.049 23. LP ( 1) O 2 / 37. RY*( 7)Mn 1 0.60 3.05 0.039 23. LP ( 1) O 2 / 43. RY*( 13)Mn 1 0.90 17.20 0.114 23. LP ( 1) O 2 / 89. BD*( 1)Mn 1 - O 2 2.84 0.94 0.050 23. LP ( 1) O 2 / 90. BD*( 2)Mn 1 - O 2 13.98 1.13 0.114 23. LP ( 1) O 2 / 92. BD*( 1)Mn 1 - O 4 13.42 0.93 0.109 23. LP ( 1) O 2 / 93. BD*( 2)Mn 1 - O 4 4.24 0.95 0.062 23. LP ( 1) O 2 / 94. BD*( 3)Mn 1 - O 4 0.65 1.03 0.024 23. LP ( 1) O 2 / 95. BD*( 1)Mn 1 - O 5 13.46 0.93 0.109 24. LP ( 2) O 2 / 22. LP*( 1)Mn 1 20.70 0.58 0.101 24. LP ( 2) O 2 / 34. RY*( 4)Mn 1 0.72 2.70 0.044 24. LP ( 2) O 2 / 45. RY*( 15)Mn 1 0.99 1.70 0.041 24. LP ( 2) O 2 / 89. BD*( 1)Mn 1 - O 2 0.73 0.28 0.013 24. LP ( 2) O 2 / 92. BD*( 1)Mn 1 - O 4 11.51 0.28 0.051 24. LP ( 2) O 2 / 93. BD*( 2)Mn 1 - O 4 4.66 0.30 0.033 24. LP ( 2) O 2 / 94. BD*( 3)Mn 1 - O 4 3.15 0.38 0.032 24. LP ( 2) O 2 / 95. BD*( 1)Mn 1 - O 5 9.61 0.28 0.047 24. LP ( 2) O 2 / 96. BD*( 2)Mn 1 - O 5 1.27 0.44 0.022 25. LP ( 1) O 3 / 22. LP*( 1)Mn 1 2.50 1.23 0.052 25. LP ( 1) O 3 / 32. RY*( 2)Mn 1 4.31 2.83 0.101 25. LP ( 1) O 3 / 33. RY*( 3)Mn 1 0.56 1.39 0.025 25. LP ( 1) O 3 / 35. RY*( 5)Mn 1 0.92 2.96 0.048 25. LP ( 1) O 3 / 43. RY*( 13)Mn 1 0.90 17.20 0.114 25. LP ( 1) O 3 / 89. BD*( 1)Mn 1 - O 2 8.21 0.94 0.086 25. LP ( 1) O 3 / 91. BD*( 1)Mn 1 - O 3 17.08 1.15 0.126 25. LP ( 1) O 3 / 92. BD*( 1)Mn 1 - O 4 7.86 0.93 0.084 25. LP ( 1) O 3 / 93. BD*( 2)Mn 1 - O 4 5.72 0.95 0.072 25. LP ( 1) O 3 / 94. BD*( 3)Mn 1 - O 4 0.52 1.03 0.021 25. LP ( 1) O 3 / 95. BD*( 1)Mn 1 - O 5 7.83 0.93 0.083 26. LP ( 2) O 3 / 22. LP*( 1)Mn 1 20.83 0.58 0.101 26. LP ( 2) O 3 / 34. RY*( 4)Mn 1 0.72 2.70 0.044 26. LP ( 2) O 3 / 45. RY*( 15)Mn 1 0.99 1.70 0.041 26. LP ( 2) O 3 / 89. BD*( 1)Mn 1 - O 2 0.71 0.28 0.013 26. LP ( 2) O 3 / 92. BD*( 1)Mn 1 - O 4 9.53 0.28 0.046 26. LP ( 2) O 3 / 93. BD*( 2)Mn 1 - O 4 4.47 0.30 0.033 26. LP ( 2) O 3 / 94. BD*( 3)Mn 1 - O 4 3.18 0.38 0.032 26. LP ( 2) O 3 / 95. BD*( 1)Mn 1 - O 5 11.56 0.28 0.051 26. LP ( 2) O 3 / 96. BD*( 2)Mn 1 - O 5 1.27 0.44 0.022 27. LP ( 3) O 3 / 22. LP*( 1)Mn 1 0.72 0.58 0.019 27. LP ( 3) O 3 / 31. RY*( 1)Mn 1 0.57 2.48 0.037 27. LP ( 3) O 3 / 36. RY*( 6)Mn 1 0.54 2.11 0.033 27. LP ( 3) O 3 / 40. RY*( 10)Mn 1 0.60 0.56 0.018 27. LP ( 3) O 3 / 46. RY*( 16)Mn 1 0.99 1.70 0.041 27. LP ( 3) O 3 / 89. BD*( 1)Mn 1 - O 2 37.81 0.28 0.093 27. LP ( 3) O 3 / 92. BD*( 1)Mn 1 - O 4 12.61 0.28 0.053 27. LP ( 3) O 3 / 95. BD*( 1)Mn 1 - O 5 12.45 0.28 0.053 28. LP ( 1) O 4 / 22. LP*( 1)Mn 1 62.04 1.23 0.260 28. LP ( 1) O 4 / 33. RY*( 3)Mn 1 0.56 1.39 0.025 28. LP ( 1) O 4 / 35. RY*( 5)Mn 1 0.77 2.96 0.044 28. LP ( 1) O 4 / 36. RY*( 6)Mn 1 3.21 2.76 0.086 28. LP ( 1) O 4 / 43. RY*( 13)Mn 1 0.90 17.20 0.114 28. LP ( 1) O 4 / 89. BD*( 1)Mn 1 - O 2 2.37 0.94 0.046 28. LP ( 1) O 4 / 90. BD*( 2)Mn 1 - O 2 0.67 1.13 0.025 28. LP ( 1) O 4 / 91. BD*( 1)Mn 1 - O 3 0.54 1.15 0.022 28. LP ( 1) O 4 / 93. BD*( 2)Mn 1 - O 4 0.58 0.95 0.023 28. LP ( 1) O 4 / 94. BD*( 3)Mn 1 - O 4 2.78 1.03 0.050 28. LP ( 1) O 4 / 96. BD*( 2)Mn 1 - O 5 2.17 1.09 0.045 29. LP ( 1) O 5 / 22. LP*( 1)Mn 1 22.65 1.23 0.157 29. LP ( 1) O 5 / 31. RY*( 1)Mn 1 1.20 3.14 0.056 29. LP ( 1) O 5 / 32. RY*( 2)Mn 1 1.30 2.83 0.055 29. LP ( 1) O 5 / 33. RY*( 3)Mn 1 0.56 1.39 0.025 29. LP ( 1) O 5 / 35. RY*( 5)Mn 1 0.77 2.96 0.043 29. LP ( 1) O 5 / 37. RY*( 7)Mn 1 1.28 3.05 0.057 29. LP ( 1) O 5 / 43. RY*( 13)Mn 1 0.90 17.20 0.114 29. LP ( 1) O 5 / 89. BD*( 1)Mn 1 - O 2 9.07 0.94 0.090 29. LP ( 1) O 5 / 93. BD*( 2)Mn 1 - O 4 13.61 0.95 0.111 29. LP ( 1) O 5 / 94. BD*( 3)Mn 1 - O 4 2.15 1.03 0.044 29. LP ( 1) O 5 / 96. BD*( 2)Mn 1 - O 5 9.29 1.09 0.092 30. LP ( 2) O 5 / 22. LP*( 1)Mn 1 19.11 0.58 0.097 30. LP ( 2) O 5 / 37. RY*( 7)Mn 1 0.83 2.39 0.044 30. LP ( 2) O 5 / 40. RY*( 10)Mn 1 0.60 0.56 0.018 30. LP ( 2) O 5 / 46. RY*( 16)Mn 1 0.99 1.70 0.041 30. LP ( 2) O 5 / 93. BD*( 2)Mn 1 - O 4 27.58 0.30 0.081 30. LP ( 2) O 5 / 94. BD*( 3)Mn 1 - O 4 3.59 0.38 0.034 30. LP ( 2) O 5 / 96. BD*( 2)Mn 1 - O 5 0.67 0.44 0.016 89. BD*( 1)Mn 1 - O 2 / 22. LP*( 1)Mn 1 3.22 0.30 0.047 89. BD*( 1)Mn 1 - O 2 / 31. RY*( 1)Mn 1 1.28 2.20 0.103 89. BD*( 1)Mn 1 - O 2 / 40. RY*( 10)Mn 1 8.01 0.28 0.091 89. BD*( 1)Mn 1 - O 2 / 41. RY*( 11)Mn 1 0.81 0.28 0.029 89. BD*( 1)Mn 1 - O 2 / 46. RY*( 16)Mn 1 0.99 1.42 0.073 89. BD*( 1)Mn 1 - O 2 / 53. RY*( 5) O 2 0.51 1.95 0.062 89. BD*( 1)Mn 1 - O 2 / 58. RY*( 10) O 2 0.66 1.98 0.070 89. BD*( 1)Mn 1 - O 2 / 90. BD*( 2)Mn 1 - O 2 4.94 0.19 0.051 89. BD*( 1)Mn 1 - O 2 / 91. BD*( 1)Mn 1 - O 3 16.39 0.21 0.100 89. BD*( 1)Mn 1 - O 2 / 93. BD*( 2)Mn 1 - O 4 905.06 0.02 0.175 89. BD*( 1)Mn 1 - O 2 / 94. BD*( 3)Mn 1 - O 4 6.96 0.09 0.040 89. BD*( 1)Mn 1 - O 2 / 96. BD*( 2)Mn 1 - O 5 28.52 0.16 0.110 90. BD*( 2)Mn 1 - O 2 / 22. LP*( 1)Mn 1 2.69 0.11 0.033 90. BD*( 2)Mn 1 - O 2 / 35. RY*( 5)Mn 1 0.53 1.83 0.102 90. BD*( 2)Mn 1 - O 2 / 36. RY*( 6)Mn 1 0.62 1.64 0.104 90. BD*( 2)Mn 1 - O 2 / 38. RY*( 8)Mn 1 1.47 2.42 0.197 90. BD*( 2)Mn 1 - O 2 / 39. RY*( 9)Mn 1 4.33 0.08 0.063 90. BD*( 2)Mn 1 - O 2 / 40. RY*( 10)Mn 1 2.90 0.08 0.051 90. BD*( 2)Mn 1 - O 2 / 41. RY*( 11)Mn 1 3.15 0.08 0.054 90. BD*( 2)Mn 1 - O 2 / 43. RY*( 13)Mn 1 1.29 16.07 0.475 90. BD*( 2)Mn 1 - O 2 / 44. RY*( 14)Mn 1 0.63 0.87 0.077 90. BD*( 2)Mn 1 - O 2 / 49. RY*( 1) O 2 0.57 1.29 0.089 90. BD*( 2)Mn 1 - O 2 / 91. BD*( 1)Mn 1 - O 3 41.60 0.02 0.071 91. BD*( 1)Mn 1 - O 3 / 22. LP*( 1)Mn 1 3.86 0.09 0.036 91. BD*( 1)Mn 1 - O 3 / 32. RY*( 2)Mn 1 1.40 1.68 0.166 91. BD*( 1)Mn 1 - O 3 / 38. RY*( 8)Mn 1 1.34 2.40 0.197 91. BD*( 1)Mn 1 - O 3 / 39. RY*( 9)Mn 1 4.03 0.06 0.056 91. BD*( 1)Mn 1 - O 3 / 40. RY*( 10)Mn 1 4.25 0.06 0.057 91. BD*( 1)Mn 1 - O 3 / 41. RY*( 11)Mn 1 5.82 0.06 0.067 91. BD*( 1)Mn 1 - O 3 / 43. RY*( 13)Mn 1 1.17 16.05 0.476 91. BD*( 1)Mn 1 - O 3 / 44. RY*( 14)Mn 1 0.58 0.85 0.077 91. BD*( 1)Mn 1 - O 3 / 59. RY*( 1) O 3 0.52 1.27 0.089 92. BD*( 1)Mn 1 - O 4 / 31. RY*( 1)Mn 1 0.53 2.20 0.067 92. BD*( 1)Mn 1 - O 4 / 34. RY*( 4)Mn 1 0.53 2.42 0.070 92. BD*( 1)Mn 1 - O 4 / 39. RY*( 9)Mn 1 4.49 0.28 0.069 92. BD*( 1)Mn 1 - O 4 / 41. RY*( 11)Mn 1 3.85 0.28 0.064 92. BD*( 1)Mn 1 - O 4 / 45. RY*( 15)Mn 1 0.96 1.42 0.073 92. BD*( 1)Mn 1 - O 4 / 77. RY*( 9) O 4 0.63 1.98 0.069 92. BD*( 1)Mn 1 - O 4 / 90. BD*( 2)Mn 1 - O 2 28.67 0.19 0.125 92. BD*( 1)Mn 1 - O 4 / 91. BD*( 1)Mn 1 - O 3 16.95 0.21 0.103 92. BD*( 1)Mn 1 - O 4 / 93. BD*( 2)Mn 1 - O 4 14.39 0.02 0.023 92. BD*( 1)Mn 1 - O 4 / 96. BD*( 2)Mn 1 - O 5 0.65 0.16 0.017 93. BD*( 2)Mn 1 - O 4 / 22. LP*( 1)Mn 1 2.95 0.28 0.044 93. BD*( 2)Mn 1 - O 4 / 37. RY*( 7)Mn 1 1.10 2.09 0.096 93. BD*( 2)Mn 1 - O 4 / 39. RY*( 9)Mn 1 0.78 0.26 0.028 93. BD*( 2)Mn 1 - O 4 / 40. RY*( 10)Mn 1 7.73 0.26 0.090 93. BD*( 2)Mn 1 - O 4 / 41. RY*( 11)Mn 1 1.16 0.26 0.035 93. BD*( 2)Mn 1 - O 4 / 46. RY*( 16)Mn 1 0.88 1.40 0.070 93. BD*( 2)Mn 1 - O 4 / 78. RY*( 10) O 4 0.64 1.96 0.071 93. BD*( 2)Mn 1 - O 4 / 90. BD*( 2)Mn 1 - O 2 8.49 0.17 0.066 93. BD*( 2)Mn 1 - O 4 / 91. BD*( 1)Mn 1 - O 3 13.31 0.19 0.089 93. BD*( 2)Mn 1 - O 4 / 94. BD*( 3)Mn 1 - O 4 6.58 0.08 0.036 93. BD*( 2)Mn 1 - O 4 / 96. BD*( 2)Mn 1 - O 5 34.88 0.14 0.117 94. BD*( 3)Mn 1 - O 4 / 22. LP*( 1)Mn 1 49.89 0.20 0.178 94. BD*( 3)Mn 1 - O 4 / 36. RY*( 6)Mn 1 2.05 1.74 0.156 94. BD*( 3)Mn 1 - O 4 / 38. RY*( 8)Mn 1 2.17 2.52 0.194 94. BD*( 3)Mn 1 - O 4 / 39. RY*( 9)Mn 1 0.85 0.18 0.033 94. BD*( 3)Mn 1 - O 4 / 40. RY*( 10)Mn 1 1.54 0.18 0.044 94. BD*( 3)Mn 1 - O 4 / 41. RY*( 11)Mn 1 0.76 0.18 0.031 94. BD*( 3)Mn 1 - O 4 / 43. RY*( 13)Mn 1 1.97 16.17 0.469 94. BD*( 3)Mn 1 - O 4 / 44. RY*( 14)Mn 1 0.87 0.97 0.076 94. BD*( 3)Mn 1 - O 4 / 69. RY*( 1) O 4 0.77 1.39 0.086 94. BD*( 3)Mn 1 - O 4 / 90. BD*( 2)Mn 1 - O 2 26.26 0.10 0.104 94. BD*( 3)Mn 1 - O 4 / 91. BD*( 1)Mn 1 - O 3 18.81 0.12 0.099 94. BD*( 3)Mn 1 - O 4 / 96. BD*( 2)Mn 1 - O 5 75.92 0.06 0.138 95. BD*( 1)Mn 1 - O 5 / 31. RY*( 1)Mn 1 0.52 2.20 0.066 95. BD*( 1)Mn 1 - O 5 / 34. RY*( 4)Mn 1 0.53 2.42 0.070 95. BD*( 1)Mn 1 - O 5 / 39. RY*( 9)Mn 1 4.49 0.28 0.069 95. BD*( 1)Mn 1 - O 5 / 41. RY*( 11)Mn 1 3.86 0.28 0.064 95. BD*( 1)Mn 1 - O 5 / 45. RY*( 15)Mn 1 0.96 1.42 0.073 95. BD*( 1)Mn 1 - O 5 / 87. RY*( 9) O 5 0.63 1.98 0.069 95. BD*( 1)Mn 1 - O 5 / 90. BD*( 2)Mn 1 - O 2 28.74 0.19 0.126 95. BD*( 1)Mn 1 - O 5 / 91. BD*( 1)Mn 1 - O 3 16.91 0.21 0.103 95. BD*( 1)Mn 1 - O 5 / 93. BD*( 2)Mn 1 - O 4 15.32 0.02 0.024 95. BD*( 1)Mn 1 - O 5 / 96. BD*( 2)Mn 1 - O 5 0.66 0.16 0.017 96. BD*( 2)Mn 1 - O 5 / 22. LP*( 1)Mn 1 23.50 0.14 0.107 96. BD*( 2)Mn 1 - O 5 / 32. RY*( 2)Mn 1 0.52 1.73 0.089 96. BD*( 2)Mn 1 - O 5 / 37. RY*( 7)Mn 1 1.02 1.95 0.133 96. BD*( 2)Mn 1 - O 5 / 38. RY*( 8)Mn 1 1.73 2.45 0.196 96. BD*( 2)Mn 1 - O 5 / 39. RY*( 9)Mn 1 1.49 0.12 0.040 96. BD*( 2)Mn 1 - O 5 / 40. RY*( 10)Mn 1 3.88 0.12 0.064 96. BD*( 2)Mn 1 - O 5 / 41. RY*( 11)Mn 1 1.78 0.12 0.043 96. BD*( 2)Mn 1 - O 5 / 43. RY*( 13)Mn 1 1.53 16.11 0.473 96. BD*( 2)Mn 1 - O 5 / 44. RY*( 14)Mn 1 0.72 0.90 0.077 96. BD*( 2)Mn 1 - O 5 / 79. RY*( 1) O 5 0.65 1.33 0.088 96. BD*( 2)Mn 1 - O 5 / 90. BD*( 2)Mn 1 - O 2 37.88 0.03 0.079 96. BD*( 2)Mn 1 - O 5 / 91. BD*( 1)Mn 1 - O 3 15.39 0.05 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (O4Mn) 1. BD ( 1)Mn 1 - O 2 1.92518 -0.14482 93(g),96(g),91(g),90(g) 94(g),40(g),95(g),92(g) 37(g) 2. BD ( 2)Mn 1 - O 2 1.88055 -0.39930 94(g),96(g),95(g),92(g) 91(g),90(g),43(g),93(g) 38(g),31(g) 3. BD ( 1)Mn 1 - O 3 1.86039 -0.39603 94(g),89(g),96(g),90(g) 92(g),95(g),91(g),93(g) 43(g),38(g) 4. BD ( 1)Mn 1 - O 4 1.93935 -0.14991 95(g),90(g),91(g),93(g) 39(g) 5. BD ( 2)Mn 1 - O 4 1.93126 -0.14659 89(g),96(g),91(g),90(g) 40(g),93(g),94(g) 6. BD ( 3)Mn 1 - O 4 1.93095 -0.39798 96(g),90(g),91(g),22(g) 94(g),43(g),38(g),89(g) 7. BD ( 1)Mn 1 - O 5 1.93943 -0.14993 92(g),90(g),91(g),93(g) 39(g) 8. BD ( 2)Mn 1 - O 5 1.89674 -0.39857 94(g),90(g),93(g),91(g) 96(g),89(g),22(g),43(g) 38(g) 9. CR ( 1)Mn 1 2.00000 -228.62318 10. CR ( 2)Mn 1 2.00000 -31.55296 11. CR ( 3)Mn 1 1.99987 -5.64369 94(g),96(g),90(g),91(g) 12. CR ( 4)Mn 1 2.00000 -23.38333 13. CR ( 5)Mn 1 1.99073 -1.99829 94(g),96(g),90(g),91(g) 22(g) 14. CR ( 6)Mn 1 2.00000 -23.38333 15. CR ( 7)Mn 1 1.99073 -1.99829 94(g),96(g),91(g),90(g) 22(g) 16. CR ( 8)Mn 1 2.00000 -23.38333 17. CR ( 9)Mn 1 1.99073 -1.99829 94(g),90(g),96(g),91(g) 18. CR ( 1) O 2 1.99993 -18.73137 95(v),92(v),93(v) 19. CR ( 1) O 3 1.99993 -18.73137 89(v),92(v),95(v),93(v) 20. CR ( 1) O 4 1.99993 -18.73137 22(v) 21. CR ( 1) O 5 1.99993 -18.73137 22(v),93(v),89(v) 22. LP*( 1)Mn 1 0.28313 0.49809 39(g),41(g),94(g),40(g) 96(g),36(g),91(g),90(g) 89(g),93(g),75(v),51(v) 61(v),76(v),35(g),82(v) 23. LP ( 1) O 2 1.91339 -0.73562 95(v),92(v),90(g),93(v) 89(g),22(v),31(v),36(v) 35(v),43(v),94(v),37(v) 32(v),33(v) 24. LP ( 2) O 2 1.60862 -0.08194 22(v),92(v),95(v),93(v) 94(v),96(v),45(v),34(v) 89(g) 25. LP ( 1) O 3 1.91339 -0.73562 91(g),89(v),92(v),95(v) 93(v),32(v),22(v),35(v) 43(v),33(v),94(v) 26. LP ( 2) O 3 1.60862 -0.08194 22(v),95(v),92(v),93(v) 94(v),96(v),45(v),34(v) 89(v) 27. LP ( 3) O 3 1.60862 -0.08194 89(v),92(v),95(v),46(v) 22(v),40(v),31(v),36(v) 28. LP ( 1) O 4 1.91339 -0.73562 22(v),36(v),94(g),89(v) 96(v),43(v),35(v),90(v) 93(g),33(v),91(v) 29. LP ( 1) O 5 1.91339 -0.73562 22(v),93(v),89(v),96(g) 94(v),32(v),37(v),31(v) 43(v),35(v),33(v) 30. LP ( 2) O 5 1.60862 -0.08194 93(v),22(v),94(v),46(v) 37(v),96(g),40(v) 31. RY*( 1)Mn 1 0.00559 2.40042 32. RY*( 2)Mn 1 0.00363 2.09208 33. RY*( 3)Mn 1 0.00359 0.65395 34. RY*( 4)Mn 1 0.00276 2.61710 35. RY*( 5)Mn 1 0.00274 2.22032 36. RY*( 6)Mn 1 0.00236 2.02895 37. RY*( 7)Mn 1 0.00215 2.30989 38. RY*( 8)Mn 1 0.00003 2.81042 39. RY*( 9)Mn 1 0.00002 0.47489 40. RY*( 10)Mn 1 0.00002 0.47489 41. RY*( 11)Mn 1 0.00002 0.47485 42. RY*( 12)Mn 1 0.00001 2.48799 43. RY*( 13)Mn 1 0.00000 16.46300 44. RY*( 14)Mn 1 0.00000 1.26133 45. RY*( 15)Mn 1 0.00000 1.61578 46. RY*( 16)Mn 1 0.00000 1.61578 47. RY*( 17)Mn 1 0.00001 2.48803 48. RY*( 18)Mn 1 0.00001 2.48799 49. RY*( 1) O 2 0.00048 1.68299 50. RY*( 2) O 2 0.00019 1.92982 51. RY*( 3) O 2 0.00011 1.20958 52. RY*( 4) O 2 0.00011 1.21832 53. RY*( 5) O 2 0.00005 2.15355 54. RY*( 6) O 2 0.00004 2.15633 55. RY*( 7) O 2 0.00002 1.87847 56. RY*( 8) O 2 0.00001 3.83075 57. RY*( 9) O 2 0.00001 2.18462 58. RY*( 10) O 2 0.00001 2.18035 59. RY*( 1) O 3 0.00048 1.68299 60. RY*( 2) O 3 0.00019 1.92982 61. RY*( 3) O 3 0.00011 1.20958 62. RY*( 4) O 3 0.00011 1.20958 63. RY*( 5) O 3 0.00004 2.15712 64. RY*( 6) O 3 0.00004 2.15712 65. RY*( 7) O 3 0.00001 3.84028 66. RY*( 8) O 3 0.00002 1.86920 67. RY*( 9) O 3 0.00001 2.18457 68. RY*( 10) O 3 0.00001 2.18457 69. RY*( 1) O 4 0.00048 1.68299 70. RY*( 2) O 4 0.00019 1.92982 71. RY*( 3) O 4 0.00011 1.21832 72. RY*( 4) O 4 0.00011 1.21832 73. RY*( 5) O 4 0.00005 2.15275 74. RY*( 6) O 4 0.00005 2.15275 75. RY*( 7) O 4 0.00001 3.76899 76. RY*( 8) O 4 0.00002 1.94051 77. RY*( 9) O 4 0.00001 2.18013 78. RY*( 10) O 4 0.00001 2.18013 79. RY*( 1) O 5 0.00048 1.68299 80. RY*( 2) O 5 0.00019 1.92982 81. RY*( 3) O 5 0.00011 1.21821 82. RY*( 4) O 5 0.00011 1.20969 83. RY*( 5) O 5 0.00004 2.15600 84. RY*( 6) O 5 0.00005 2.15387 85. RY*( 7) O 5 0.00001 3.76937 86. RY*( 8) O 5 0.00002 1.94012 87. RY*( 9) O 5 0.00001 2.18013 88. RY*( 10) O 5 0.00001 2.18456 89. BD*( 1)Mn 1 - O 2 0.42087 0.19956 93(g),95(g),92(g),96(g) 91(g),40(g),94(g),90(g) 22(g),31(g),46(g),41(g) 58(g),53(g) 90. BD*( 2)Mn 1 - O 2 0.14708 0.39065 91(g),96(g),94(g),95(g) 92(g),39(g),41(g),40(g) 93(g),38(g),43(g),89(g) 22(g),44(g),36(g),49(g) 35(g) 91. BD*( 1)Mn 1 - O 3 0.13157 0.41166 90(g),94(g),96(g),41(g) 40(g),92(g),95(g),39(g) 89(g),93(g),32(g),38(g) 22(g),43(g),44(g),59(g) 92. BD*( 1)Mn 1 - O 4 0.41303 0.19787 95(g),89(g),90(g),91(g) 93(g),39(g),41(g),45(g) 77(g),34(g),31(g) 93. BD*( 2)Mn 1 - O 4 0.39456 0.21693 89(g),96(g),91(g),40(g) 95(g),92(g),90(g),94(g) 22(g),41(g),37(g),46(g) 39(g),78(g) 94. BD*( 3)Mn 1 - O 4 0.23046 0.29356 96(g),22(g),90(g),91(g) 89(g),93(g),38(g),36(g) 43(g),40(g),44(g),39(g) 69(g),41(g) 95. BD*( 1)Mn 1 - O 5 0.41269 0.19809 92(g),89(g),90(g),91(g) 93(g),39(g),41(g),45(g) 87(g),34(g),31(g) 96. BD*( 2)Mn 1 - O 5 0.17588 0.35762 94(g),90(g),93(g),22(g) 91(g),89(g),40(g),41(g) 38(g),43(g),39(g),37(g) 44(g),79(g),32(g) ------------------------------- Total Lewis 55.36365 ( 95.4546%) Valence non-Lewis 2.60927 ( 4.4987%) Rydberg non-Lewis 0.02708 ( 0.0467%) ------------------------------- Total unit 1 58.00000 (100.0000%) Charge unit 1 -1.00000 1|1| IMPERIAL COLLEGE-SKCH-232A-010|FOpt|RB3LYP|6-31G(d,p)|Mn1O4(1-)|C HL2118|06-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity in tegral=grid=ultrafine pop=(full,nbo)||mno4- optimisation||-1,1|Mn,-2.3 219813833,1.6873063719,0.|O,-3.9166623984,1.6873259113,-0.0000000132|O ,-1.7904118448,2.4390397307,1.3020515824|O,-1.7904394669,0.1838201794, 0.0000000415|O,-1.7904118233,2.4390396664,-1.3020516107||Version=EM64W -G09RevD.01|State=1-A1|HF=-1451.8408442|RMSD=5.035e-009|RMSF=2.307e-00 5|Dipole=0.,0.,0.|Quadrupole=0.,0.,0.,0.,0.,0.|PG=TD [O(Mn1),4C3(O1)]| |@ AND HERE I AM, FOR ALL MY LORE, THE WRETCHED FOOL I WAS BEFORE. CALLED MASTER OF ARTS, AND DOCTOR TO BOOT, FOR TEN YEARS ALMOST I CONFUTE AND UP AND DOWN, WHEREVER IT GOES I DRAG MY STUDENTS BY THE NOSE -- AND SEE THAT FOR ALL OUR SCIENCE AND ART WE CAN KNOW NOTHING. IT BURNS MY HEART. -- FAUST Job cpu time: 0 days 0 hours 1 minutes 17.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 06 14:17:13 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/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=1,140=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: "H:\1styrlab\chl2118_mno4_optimisation.chk" ------------------ mno4- optimisation ------------------ Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. Mn,0,-2.3219813833,1.6873063719,0. O,0,-3.9166623984,1.6873259113,-0.0000000132 O,0,-1.7904118448,2.4390397307,1.3020515824 O,0,-1.7904394669,0.1838201794,0.0000000415 O,0,-1.7904118233,2.4390396664,-1.3020516107 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5947 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5947 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5947 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5947 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.4712 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.4712 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.4712 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -120.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) 120.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -120.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,4) 120.0 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 25 0 -2.321981 1.687306 0.000000 2 8 0 -3.916662 1.687326 0.000000 3 8 0 -1.790412 2.439040 1.302052 4 8 0 -1.790439 0.183820 0.000000 5 8 0 -1.790412 2.439040 -1.302052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mn 0.000000 2 O 1.594681 0.000000 3 O 1.594681 2.604103 0.000000 4 O 1.594681 2.604103 2.604103 0.000000 5 O 1.594681 2.604103 2.604103 2.604103 0.000000 Stoichiometry MnO4(1-) Framework group TD[O(Mn),4C3(O)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 0.000000 0.000000 0.000000 2 8 0 0.920690 0.920690 0.920690 3 8 0 -0.920690 -0.920690 0.920690 4 8 0 -0.920690 0.920690 -0.920690 5 8 0 0.920690 -0.920690 -0.920690 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6592808 4.6592808 4.6592808 Standard basis: 6-31G(d,p) (6D, 7F) There are 27 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted cartesian basis functions of B3 symmetry. There are 27 symmetry adapted basis functions of A symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 23 symmetry adapted basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of B3 symmetry. 96 basis functions, 216 primitive gaussians, 99 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5033837744 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 96 RedAO= T EigKep= 3.47D-03 NBF= 27 23 23 23 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 27 23 23 23 Initial guess from the checkpoint file: "H:\1styrlab\chl2118_mno4_optimisation.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: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=13616441. 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(RB3LYP) = -1451.84084417 A.U. after 1 cycles NFock= 1 Conv=0.78D-09 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 96 NBasis= 96 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 96 NOA= 29 NOB= 29 NVA= 67 NVB= 67 **** Warning!!: The largest alpha MO coefficient is 0.17909410D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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=11111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=13569542. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 2.16D-14 1.11D-08 XBig12= 1.32D+02 7.67D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 2.16D-14 1.11D-08 XBig12= 1.28D+02 4.19D+00. 9 vectors produced by pass 2 Test12= 2.16D-14 1.11D-08 XBig12= 6.24D+00 6.82D-01. 9 vectors produced by pass 3 Test12= 2.16D-14 1.11D-08 XBig12= 2.04D-01 1.37D-01. 9 vectors produced by pass 4 Test12= 2.16D-14 1.11D-08 XBig12= 3.39D-03 1.83D-02. 9 vectors produced by pass 5 Test12= 2.16D-14 1.11D-08 XBig12= 4.60D-05 2.26D-03. 9 vectors produced by pass 6 Test12= 2.16D-14 1.11D-08 XBig12= 3.41D-07 2.33D-04. 9 vectors produced by pass 7 Test12= 2.16D-14 1.11D-08 XBig12= 3.90D-09 2.17D-05. 6 vectors produced by pass 8 Test12= 2.16D-14 1.11D-08 XBig12= 1.80D-11 1.29D-06. 4 vectors produced by pass 9 Test12= 2.16D-14 1.11D-08 XBig12= 4.57D-14 8.00D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 82 with 9 vectors. Isotropic polarizability for W= 0.000000 40.74 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: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -235.48687 -27.36409 -23.44063 -23.44063 -23.44063 Alpha occ. eigenvalues -- -18.97313 -18.97312 -18.97312 -18.97312 -3.13265 Alpha occ. eigenvalues -- -1.98884 -1.98884 -1.98884 -0.73580 -0.71413 Alpha occ. eigenvalues -- -0.71413 -0.71413 -0.24210 -0.24210 -0.24210 Alpha occ. eigenvalues -- -0.23452 -0.23452 -0.16333 -0.13941 -0.13941 Alpha occ. eigenvalues -- -0.13941 -0.08537 -0.08537 -0.08537 Alpha virt. eigenvalues -- 0.06959 0.06959 0.13680 0.13680 0.13680 Alpha virt. eigenvalues -- 0.19218 0.22486 0.22486 0.22486 0.49931 Alpha virt. eigenvalues -- 0.75134 0.75134 0.75134 1.02898 1.02898 Alpha virt. eigenvalues -- 1.05350 1.06342 1.06342 1.06342 1.13246 Alpha virt. eigenvalues -- 1.20657 1.20657 1.20657 1.27047 1.27047 Alpha virt. eigenvalues -- 1.27047 1.49059 1.49059 1.53307 1.53307 Alpha virt. eigenvalues -- 1.53307 1.76021 1.76021 1.76021 1.85437 Alpha virt. eigenvalues -- 1.85437 1.85437 1.90106 1.98473 1.98473 Alpha virt. eigenvalues -- 1.99818 1.99818 1.99818 2.03796 2.03796 Alpha virt. eigenvalues -- 2.03796 2.29925 2.29925 2.29925 2.50970 Alpha virt. eigenvalues -- 2.50970 2.50970 2.53207 2.72420 2.72420 Alpha virt. eigenvalues -- 2.98493 2.98493 2.98493 3.02015 3.02015 Alpha virt. eigenvalues -- 3.02015 3.65049 3.88373 3.88373 3.88373 Alpha virt. eigenvalues -- 4.16821 16.84240 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -235.48687 -27.36409 -23.44063 -23.44063 -23.44063 1 1 Mn 1S 0.99639 0.30132 0.00000 0.00000 0.00000 2 2S -0.01173 1.03572 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.99609 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.99609 5 2PZ 0.00000 0.00000 0.00000 0.99609 0.00000 6 3S 0.02744 0.04618 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00998 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00998 9 3PZ 0.00000 0.00000 0.00000 0.00998 0.00000 10 4S 0.00132 0.00384 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00394 0.00000 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0.00000 88 3PX 0.00002 0.00008 0.00001 0.00005 0.00000 89 3PY 0.00008 0.00002 0.00001 0.00005 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 4YZ 0.00071 82 5 O 1S 0.00000 2.08036 83 2S 0.00000 -0.04412 0.53171 84 2PX 0.00000 0.00000 0.00000 0.65292 85 2PY 0.00000 0.00000 0.00000 0.00000 0.65292 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00000 -0.04125 0.44977 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.22837 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.22837 90 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 91 4XX 0.00000 -0.00046 -0.00218 0.00000 0.00000 92 4YY 0.00000 -0.00046 -0.00218 0.00000 0.00000 93 4ZZ 0.00000 -0.00046 -0.00218 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 2PZ 0.65292 87 3S 0.00000 0.68463 88 3PX 0.00000 0.00000 0.32021 89 3PY 0.00000 0.00000 0.00000 0.32021 90 3PZ 0.22837 0.00000 0.00000 0.00000 0.32021 91 4XX 0.00000 -0.00497 0.00000 0.00000 0.00000 92 4YY 0.00000 -0.00497 0.00000 0.00000 0.00000 93 4ZZ 0.00000 -0.00497 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 4XX 0.00131 92 4YY 0.00000 0.00131 93 4ZZ 0.00000 0.00000 0.00131 94 4XY 0.00000 0.00000 0.00000 0.00071 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00071 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 96 4YZ 0.00071 Gross orbital populations: 1 1 1 Mn 1S 2.00029 2 2S 2.00124 3 2PX 1.99938 4 2PY 1.99938 5 2PZ 1.99938 6 3S 2.07020 7 3PX 1.99227 8 3PY 1.99227 9 3PZ 1.99227 10 4S 0.02088 11 4PX 0.16356 12 4PY 0.16356 13 4PZ 0.16356 14 5S 0.04576 15 5PX 0.05249 16 5PY 0.05249 17 5PZ 0.05249 18 6XX 0.34077 19 6YY 0.34077 20 6ZZ 0.34077 21 6XY 0.59812 22 6XZ 0.59812 23 6YZ 0.59812 24 7XX 0.30007 25 7YY 0.30007 26 7ZZ 0.30007 27 7XY 0.41282 28 7XZ 0.41282 29 7YZ 0.41282 30 8F 0 0.00460 31 8F+1 0.00893 32 8F-1 0.00893 33 8F+2 0.01153 34 8F-2 0.01420 35 8F+3 0.00720 36 8F-3 0.00720 37 2 O 1S 1.99289 38 2S 0.93749 39 2PX 0.92343 40 2PY 0.92343 41 2PZ 0.92343 42 3S 1.04349 43 3PX 0.60333 44 3PY 0.60333 45 3PZ 0.60333 46 4XX -0.00258 47 4YY -0.00258 48 4ZZ -0.00258 49 4XY 0.00291 50 4XZ 0.00291 51 4YZ 0.00291 52 3 O 1S 1.99289 53 2S 0.93749 54 2PX 0.92343 55 2PY 0.92343 56 2PZ 0.92343 57 3S 1.04349 58 3PX 0.60333 59 3PY 0.60333 60 3PZ 0.60333 61 4XX -0.00258 62 4YY -0.00258 63 4ZZ -0.00258 64 4XY 0.00291 65 4XZ 0.00291 66 4YZ 0.00291 67 4 O 1S 1.99289 68 2S 0.93749 69 2PX 0.92343 70 2PY 0.92343 71 2PZ 0.92343 72 3S 1.04349 73 3PX 0.60333 74 3PY 0.60333 75 3PZ 0.60333 76 4XX -0.00258 77 4YY -0.00258 78 4ZZ -0.00258 79 4XY 0.00291 80 4XZ 0.00291 81 4YZ 0.00291 82 5 O 1S 1.99289 83 2S 0.93749 84 2PX 0.92343 85 2PY 0.92343 86 2PZ 0.92343 87 3S 1.04349 88 3PX 0.60333 89 3PY 0.60333 90 3PZ 0.60333 91 4XX -0.00258 92 4YY -0.00258 93 4ZZ -0.00258 94 4XY 0.00291 95 4XZ 0.00291 96 4YZ 0.00291 Condensed to atoms (all electrons): 1 2 3 4 5 1 Mn 22.699317 0.270019 0.270019 0.270019 0.270019 2 O 0.270019 8.275474 0.003219 0.003219 0.003219 3 O 0.270019 0.003219 8.275474 0.003219 0.003219 4 O 0.270019 0.003219 0.003219 8.275474 0.003219 5 O 0.270019 0.003219 0.003219 0.003219 8.275474 Mulliken charges: 1 1 Mn 1.220606 2 O -0.555151 3 O -0.555151 4 O -0.555151 5 O -0.555151 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mn 1.220606 2 O -0.555151 3 O -0.555151 4 O -0.555151 5 O -0.555151 APT charges: 1 1 Mn 1.702485 2 O -0.675621 3 O -0.675621 4 O -0.675621 5 O -0.675621 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Mn 1.702485 2 O -0.675621 3 O -0.675621 4 O -0.675621 5 O -0.675621 Electronic spatial extent (au): = 387.7862 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.5730 YY= -43.5730 ZZ= -43.5730 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 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= -7.1171 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -157.5658 YYYY= -157.5658 ZZZZ= -157.5658 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -56.1258 XXZZ= -56.1258 YYZZ= -56.1258 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.435033837744D+02 E-N=-4.141915392863D+03 KE= 1.446915344823D+03 Symmetry A KE= 8.185731928914D+02 Symmetry B1 KE= 2.094473839773D+02 Symmetry B2 KE= 2.094473839773D+02 Symmetry B3 KE= 2.094473839773D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -235.486868 300.798941 2 (A1)--O -27.364090 54.850102 3 (T2)--O -23.440627 53.662173 4 (T2)--O -23.440627 53.662173 5 (T2)--O -23.440627 53.662173 6 (A1)--O -18.973125 29.029805 7 (T2)--O -18.973118 29.033373 8 (T2)--O -18.973118 29.033373 9 (T2)--O -18.973118 29.033373 10 (A1)--O -3.132647 11.544444 11 (T2)--O -1.988835 9.868318 12 (T2)--O -1.988835 9.868318 13 (T2)--O -1.988835 9.868318 14 (A1)--O -0.735805 3.130337 15 (T2)--O -0.714134 3.343017 16 (T2)--O -0.714134 3.343017 17 (T2)--O -0.714134 3.343017 18 (T2)--O -0.242103 3.858276 19 (T2)--O -0.242103 3.858276 20 (T2)--O -0.242103 3.858276 21 (E)--O -0.234519 3.599876 22 (E)--O -0.234519 3.599876 23 (A1)--O -0.163332 2.733215 24 (T2)--O -0.139412 2.457100 25 (T2)--O -0.139412 2.457100 26 (T2)--O -0.139412 2.457100 27 (T1)--O -0.085370 2.501434 28 (T1)--O -0.085370 2.501434 29 (T1)--O -0.085370 2.501434 30 (E)--V 0.069587 5.472615 31 (E)--V 0.069587 5.472615 32 (T2)--V 0.136801 5.373506 33 (T2)--V 0.136801 5.373506 34 (T2)--V 0.136801 5.373506 35 (A1)--V 0.192184 0.438074 36 (T2)--V 0.224862 0.744998 37 (T2)--V 0.224862 0.744998 38 (T2)--V 0.224862 0.744998 39 (A1)--V 0.499314 1.591935 40 (T2)--V 0.751338 3.588181 41 (T2)--V 0.751338 3.588181 42 (T2)--V 0.751338 3.588181 43 (E)--V 1.028982 3.695569 44 (E)--V 1.028982 3.695569 45 (A1)--V 1.053499 3.360152 46 (T2)--V 1.063415 2.889007 47 (T2)--V 1.063415 2.889007 48 (T2)--V 1.063415 2.889007 49 (A1)--V 1.132460 4.092532 50 (T1)--V 1.206570 3.550239 51 (T1)--V 1.206570 3.550239 52 (T1)--V 1.206570 3.550239 53 (T2)--V 1.270474 3.407825 54 (T2)--V 1.270474 3.407825 55 (T2)--V 1.270474 3.407825 56 (E)--V 1.490587 5.232371 57 (E)--V 1.490587 5.232371 58 (T2)--V 1.533075 3.334269 59 (T2)--V 1.533075 3.334269 60 (T2)--V 1.533075 3.334269 61 (T1)--V 1.760208 2.797083 62 (T1)--V 1.760208 2.797083 63 (T1)--V 1.760208 2.797083 64 (T2)--V 1.854370 3.419372 65 (T2)--V 1.854370 3.419372 66 (T2)--V 1.854370 3.419372 67 (A1)--V 1.901062 2.878360 68 (E)--V 1.984730 2.820389 69 (E)--V 1.984730 2.820389 70 (T1)--V 1.998179 2.838633 71 (T1)--V 1.998179 2.838633 72 (T1)--V 1.998179 2.838633 73 (T2)--V 2.037962 4.960574 74 (T2)--V 2.037962 4.960574 75 (T2)--V 2.037962 4.960574 76 (T2)--V 2.299254 3.733101 77 (T2)--V 2.299254 3.733101 78 (T2)--V 2.299254 3.733101 79 (T2)--V 2.509703 3.766111 80 (T2)--V 2.509703 3.766111 81 (T2)--V 2.509703 3.766111 82 (A1)--V 2.532066 4.314036 83 (E)--V 2.724198 4.899889 84 (E)--V 2.724198 4.899889 85 (T2)--V 2.984934 5.184255 86 (T2)--V 2.984934 5.184255 87 (T2)--V 2.984934 5.184255 88 (T1)--V 3.020149 4.335791 89 (T1)--V 3.020149 4.335791 90 (T1)--V 3.020149 4.335791 91 (A1)--V 3.650485 5.299347 92 (T2)--V 3.883728 9.841492 93 (T2)--V 3.883728 9.841492 94 (T2)--V 3.883728 9.841492 95 (A1)--V 4.168208 10.978830 96 (A1)--V 16.842399 30.823387 Total kinetic energy from orbitals= 1.446915344823D+03 Exact polarizability: 40.742 0.000 40.742 0.000 0.000 40.742 Approx polarizability: 124.746 0.000 124.746 0.000 0.000 124.746 ******************************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: mno4- optimisation Storage needed: 28242 in NPA, 37213 in NBO ( 805306193 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Mn 1 S Cor( 1S) 2.00000 -228.62318 2 Mn 1 S Cor( 2S) 2.00000 -31.55297 3 Mn 1 S Cor( 3S) 1.99987 -5.64361 4 Mn 1 S Val( 4S) 0.26359 0.50029 5 Mn 1 S Ryd( 5S) 0.00281 0.63083 6 Mn 1 S Ryd( 6S) 0.00001 1.21080 7 Mn 1 S Ryd( 7S) 0.00000 16.39083 8 Mn 1 px Cor( 2p) 2.00000 -23.38333 9 Mn 1 px Cor( 3p) 1.99073 -1.99829 10 Mn 1 px Val( 5p) 0.24578 0.51908 11 Mn 1 px Ryd( 4p) 0.00424 0.48370 12 Mn 1 py Cor( 2p) 2.00000 -23.38333 13 Mn 1 py Cor( 3p) 1.99073 -1.99829 14 Mn 1 py Val( 5p) 0.24578 0.51908 15 Mn 1 py Ryd( 4p) 0.00424 0.48370 16 Mn 1 pz Cor( 2p) 2.00000 -23.38333 17 Mn 1 pz Cor( 3p) 1.99073 -1.99829 18 Mn 1 pz Val( 5p) 0.24578 0.51908 19 Mn 1 pz Ryd( 4p) 0.00424 0.48370 20 Mn 1 dxy Val( 3d) 1.07935 -0.09308 21 Mn 1 dxy Ryd( 4d) 0.00226 1.83729 22 Mn 1 dxz Val( 3d) 1.07935 -0.09308 23 Mn 1 dxz Ryd( 4d) 0.00226 1.83729 24 Mn 1 dyz Val( 3d) 1.07935 -0.09308 25 Mn 1 dyz Ryd( 4d) 0.00226 1.83729 26 Mn 1 dx2y2 Val( 3d) 0.98300 -0.07326 27 Mn 1 dx2y2 Ryd( 4d) 0.00000 1.61539 28 Mn 1 dz2 Val( 3d) 0.98300 -0.07326 29 Mn 1 dz2 Ryd( 4d) 0.00000 1.61539 30 Mn 1 f(0) Ryd( 4f) 0.00071 2.58881 31 Mn 1 f(C1) Ryd( 4f) 0.00141 2.60814 32 Mn 1 f(S1) Ryd( 4f) 0.00141 2.60814 33 Mn 1 f(C2) Ryd( 4f) 0.00183 2.61973 34 Mn 1 f(S2) Ryd( 4f) 0.00135 2.99165 35 Mn 1 f(C3) Ryd( 4f) 0.00113 2.60041 36 Mn 1 f(S3) Ryd( 4f) 0.00113 2.60041 37 O 2 S Cor( 1S) 1.99993 -18.72993 38 O 2 S Val( 2S) 1.84401 -0.82036 39 O 2 S Ryd( 3S) 0.00103 2.16328 40 O 2 S Ryd( 4S) 0.00005 3.64984 41 O 2 px Val( 2p) 1.53260 -0.09250 42 O 2 px Ryd( 3p) 0.00018 1.18725 43 O 2 py Val( 2p) 1.53260 -0.09250 44 O 2 py Ryd( 3p) 0.00018 1.18725 45 O 2 pz Val( 2p) 1.53260 -0.09250 46 O 2 pz Ryd( 3p) 0.00018 1.18725 47 O 2 dxy Ryd( 3d) 0.00093 2.19948 48 O 2 dxz Ryd( 3d) 0.00093 2.19948 49 O 2 dyz Ryd( 3d) 0.00093 2.19948 50 O 2 dx2y2 Ryd( 3d) 0.00088 2.22556 51 O 2 dz2 Ryd( 3d) 0.00088 2.22556 52 O 3 S Cor( 1S) 1.99993 -18.72993 53 O 3 S Val( 2S) 1.84401 -0.82036 54 O 3 S Ryd( 3S) 0.00103 2.16328 55 O 3 S Ryd( 4S) 0.00005 3.64984 56 O 3 px Val( 2p) 1.53260 -0.09250 57 O 3 px Ryd( 3p) 0.00018 1.18725 58 O 3 py Val( 2p) 1.53260 -0.09250 59 O 3 py Ryd( 3p) 0.00018 1.18725 60 O 3 pz Val( 2p) 1.53260 -0.09250 61 O 3 pz Ryd( 3p) 0.00018 1.18725 62 O 3 dxy Ryd( 3d) 0.00093 2.19948 63 O 3 dxz Ryd( 3d) 0.00093 2.19948 64 O 3 dyz Ryd( 3d) 0.00093 2.19948 65 O 3 dx2y2 Ryd( 3d) 0.00088 2.22556 66 O 3 dz2 Ryd( 3d) 0.00088 2.22556 67 O 4 S Cor( 1S) 1.99993 -18.72993 68 O 4 S Val( 2S) 1.84401 -0.82036 69 O 4 S Ryd( 3S) 0.00103 2.16328 70 O 4 S Ryd( 4S) 0.00005 3.64984 71 O 4 px Val( 2p) 1.53260 -0.09250 72 O 4 px Ryd( 3p) 0.00018 1.18725 73 O 4 py Val( 2p) 1.53260 -0.09250 74 O 4 py Ryd( 3p) 0.00018 1.18725 75 O 4 pz Val( 2p) 1.53260 -0.09250 76 O 4 pz Ryd( 3p) 0.00018 1.18725 77 O 4 dxy Ryd( 3d) 0.00093 2.19948 78 O 4 dxz Ryd( 3d) 0.00093 2.19948 79 O 4 dyz Ryd( 3d) 0.00093 2.19948 80 O 4 dx2y2 Ryd( 3d) 0.00088 2.22556 81 O 4 dz2 Ryd( 3d) 0.00088 2.22556 82 O 5 S Cor( 1S) 1.99993 -18.72993 83 O 5 S Val( 2S) 1.84401 -0.82036 84 O 5 S Ryd( 3S) 0.00103 2.16328 85 O 5 S Ryd( 4S) 0.00005 3.64984 86 O 5 px Val( 2p) 1.53260 -0.09250 87 O 5 px Ryd( 3p) 0.00018 1.18725 88 O 5 py Val( 2p) 1.53260 -0.09250 89 O 5 py Ryd( 3p) 0.00018 1.18725 90 O 5 pz Val( 2p) 1.53260 -0.09250 91 O 5 pz Ryd( 3p) 0.00018 1.18725 92 O 5 dxy Ryd( 3d) 0.00093 2.19948 93 O 5 dxz Ryd( 3d) 0.00093 2.19948 94 O 5 dyz Ryd( 3d) 0.00093 2.19948 95 O 5 dx2y2 Ryd( 3d) 0.00088 2.22556 96 O 5 dz2 Ryd( 3d) 0.00088 2.22556 WARNING: 3 low occupancy (<1.9990e) core orbitals found on Mn 1 WARNING: Population inversion found on atom Mn 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Mn 1 0.79168 17.97205 6.20496 0.03131 24.20832 O 2 -0.44792 1.99993 6.44181 0.00617 8.44792 O 3 -0.44792 1.99993 6.44181 0.00617 8.44792 O 4 -0.44792 1.99993 6.44181 0.00617 8.44792 O 5 -0.44792 1.99993 6.44181 0.00617 8.44792 ======================================================================= * Total * -1.00000 25.97179 31.97220 0.05601 58.00000 Natural Population -------------------------------------------------------- Core 25.97179 ( 99.8915% of 26) Valence 31.97220 ( 99.9131% of 32) Natural Minimal Basis 57.94399 ( 99.9034% of 58) Natural Rydberg Basis 0.05601 ( 0.0966% of 58) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Mn 1 [core]4S( 0.26)3d( 5.20)4p( 0.01)4d( 0.01)5p( 0.74)4f( 0.01) O 2 [core]2S( 1.84)2p( 4.60) O 3 [core]2S( 1.84)2p( 4.60) O 4 [core]2S( 1.84)2p( 4.60) O 5 [core]2S( 1.84)2p( 4.60) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 55.49286 2.50714 13 9 0 7 9 9 0.69 2(2) 1.90 55.34804 2.65196 13 11 0 5 9 9 0.69 3(3) 1.90 55.49286 2.50714 13 9 0 7 9 9 0.69 4(1) 1.80 55.49286 2.50714 13 9 0 7 3 9 0.69 5(2) 1.80 55.34804 2.65196 13 11 0 5 3 9 0.69 6(3) 1.80 55.49286 2.50714 13 9 0 7 3 9 0.69 7(1) 1.70 55.49283 2.50717 13 11 0 5 2 9 0.69 The hybrids on atom 5 are linearly dependent. An eigenvalue ( 0.000028) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.200 to 0.250 and the NBO search repeated. 8(2) 1.70 55.47492 2.52508 13 11 0 5 2 9 0.69 9(3) 1.70 55.34857 2.65143 13 12 0 4 2 9 0.69 10(4) 1.70 55.47492 2.52508 13 11 0 5 2 9 0.69 11(5) 1.70 55.34857 2.65143 13 12 0 4 2 9 0.69 12(6) 1.70 55.47492 2.52508 13 11 0 5 2 9 0.69 13(7) 1.70 55.34857 2.65143 13 12 0 4 2 9 0.69 14(8) 1.70 55.47492 2.52508 13 11 0 5 2 9 0.69 15(9) 1.70 55.34857 2.65143 13 12 0 4 2 9 0.69 16(1) 1.60 54.24286 3.75714 13 4 0 12 0 9 0.69 17(2) 1.60 54.24286 3.75714 13 4 0 12 0 9 0.69 18(1) 1.50 54.24286 3.75714 13 4 0 12 0 9 0.69 19(2) 1.50 54.24286 3.75714 13 4 0 12 0 9 0.69 20(1) 1.90 55.36365 2.63635 13 8 0 8 7 9 0.69 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 3 low occupancy (<1.9990e) core orbitals found on Mn 1 -------------------------------------------------------- Core 25.97177 ( 99.891% of 26) Valence Lewis 29.39189 ( 91.850% of 32) ================== ============================ Total Lewis 55.36365 ( 95.455% of 58) ----------------------------------------------------- Valence non-Lewis 2.60927 ( 4.499% of 58) Rydberg non-Lewis 0.02708 ( 0.047% of 58) ================== ============================ Total non-Lewis 2.63635 ( 4.545% of 58) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.92518) BD ( 1)Mn 1 - O 2 ( 21.04%) 0.4587*Mn 1 s( 0.00%)p 1.00( 36.72%)d 1.71( 62.93%) f 0.01( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1776 -0.0088 0.0000 0.0000 -0.0046 -0.0044 0.0000 0.0000 0.5787 0.0233 -0.3221 0.0233 0.0707 -0.0004 0.1247 -0.0072 0.0027 0.0000 0.7102 0.0016 0.0135 0.0444 0.0205 0.0003 0.0000 0.0283 -0.0137 ( 78.96%) 0.8886* O 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 -0.4043 0.0003 -0.4118 0.0003 0.8161 -0.0006 0.0132 -0.0067 -0.0065 -0.0001 -0.0238 2. (1.88055) BD ( 2)Mn 1 - O 2 ( 32.55%) 0.5705*Mn 1 s( 24.85%)p 0.70( 17.27%)d 2.32( 57.65%) f 0.01( 0.23%) 0.0000 0.0000 -0.0001 0.4979 -0.0253 -0.0001 0.0000 0.0000 0.0000 -0.2189 0.0262 0.0000 0.0000 -0.2864 0.0245 0.0000 0.0000 -0.2019 0.0272 -0.4547 -0.0062 -0.4183 -0.0095 -0.4405 -0.0069 -0.0003 0.0000 0.0223 0.0000 0.0090 -0.0220 -0.0129 -0.0001 -0.0387 -0.0064 0.0008 ( 67.45%) 0.8213* O 2 s( 11.60%)p 7.60( 88.23%)d 0.01( 0.17%) 0.0000 -0.3398 0.0229 0.0026 0.5423 -0.0031 0.5423 -0.0031 0.5423 -0.0031 -0.0235 -0.0235 -0.0235 0.0000 0.0000 3. (1.86039) BD ( 1)Mn 1 - O 3 ( 31.47%) 0.5610*Mn 1 s( 24.85%)p 0.86( 21.34%)d 2.16( 53.64%) f 0.01( 0.18%) 0.0000 0.0000 0.0001 -0.4979 0.0253 0.0001 0.0000 0.0000 0.0000 -0.3137 0.0234 0.0000 0.0000 -0.2326 0.0256 0.0000 0.0000 0.2429 -0.0255 0.4311 0.0078 -0.4316 -0.0074 -0.4037 -0.0106 0.0005 0.0000 0.0324 0.0001 -0.0080 0.0002 -0.0109 0.0001 0.0387 0.0086 -0.0018 ( 68.53%) 0.8278* O 3 s( 11.60%)p 7.60( 88.23%)d 0.01( 0.17%) 0.0000 0.3398 -0.0229 -0.0026 0.5423 -0.0031 0.5423 -0.0031 -0.5423 0.0031 0.0235 -0.0235 -0.0235 0.0000 0.0000 4. (1.93935) BD ( 1)Mn 1 - O 4 ( 21.67%) 0.4655*Mn 1 s( 0.00%)p 1.00( 36.16%)d 1.76( 63.60%) f 0.01( 0.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4014 0.0178 0.0000 0.0000 0.4358 0.0185 0.0000 0.0000 0.0995 0.0023 -0.0281 0.0039 -0.2577 0.0176 -0.2505 0.0163 -0.7066 -0.0015 0.0788 0.0002 0.0017 0.0191 0.0145 0.0218 0.0000 0.0274 -0.0245 ( 78.33%) 0.8850* O 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.7090 -0.0005 0.7046 -0.0005 -0.0044 0.0000 -0.0001 0.0114 0.0115 0.0238 -0.0001 5. (1.93126) BD ( 2)Mn 1 - O 4 ( 21.00%) 0.4582*Mn 1 s( 0.00%)p 1.00( 39.96%)d 1.50( 59.75%) f 0.01( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2161 -0.0101 0.0000 0.0000 0.1724 0.0084 0.0000 0.0000 0.5679 0.0230 -0.3191 0.0229 -0.1193 0.0070 0.1424 -0.0088 -0.0047 0.0000 -0.6786 -0.0015 0.0133 0.0424 -0.0144 0.0003 0.0000 0.0258 0.0054 ( 79.00%) 0.8888* O 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 -0.4043 0.0003 0.4118 -0.0003 0.8161 -0.0006 0.0132 0.0067 -0.0065 0.0001 0.0238 6. (1.93095) BD ( 3)Mn 1 - O 4 ( 36.14%) 0.6012*Mn 1 s( 24.85%)p 0.13( 3.11%)d 2.89( 71.85%) f 0.01( 0.19%) 0.0000 0.0000 0.0001 -0.4979 0.0253 0.0001 0.0000 0.0000 0.0000 -0.0496 0.0310 0.0000 0.0000 0.0633 -0.0304 0.0000 0.0000 -0.1481 0.0283 -0.4679 -0.0040 0.4932 0.0007 -0.5021 -0.0002 -0.0009 0.0000 -0.0645 -0.0001 0.0098 -0.0127 0.0048 0.0000 0.0387 0.0049 0.0105 ( 63.86%) 0.7991* O 4 s( 11.60%)p 7.60( 88.23%)d 0.01( 0.17%) 0.0000 0.3398 -0.0229 -0.0026 0.5423 -0.0031 -0.5423 0.0031 0.5423 -0.0031 -0.0235 0.0235 -0.0235 0.0000 0.0000 7. (1.93943) BD ( 1)Mn 1 - O 5 ( 21.67%) 0.4655*Mn 1 s( 0.00%)p 1.00( 36.20%)d 1.76( 63.56%) f 0.01( 0.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4017 0.0178 0.0000 0.0000 0.4357 0.0185 0.0000 0.0000 0.1012 0.0024 -0.0300 0.0040 -0.2577 0.0176 -0.2506 0.0163 0.7070 0.0016 0.0713 0.0002 0.0017 0.0191 0.0145 -0.0217 0.0000 0.0274 -0.0245 ( 78.33%) 0.8851* O 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.7090 -0.0005 0.7046 -0.0005 0.0044 0.0000 0.0001 0.0114 0.0115 -0.0238 0.0001 8. (1.89674) BD ( 2)Mn 1 - O 5 ( 33.73%) 0.5808*Mn 1 s( 24.85%)p 0.50( 12.49%)d 2.51( 62.45%) f 0.01( 0.21%) 0.0000 0.0000 -0.0001 0.4979 -0.0253 -0.0001 0.0000 0.0000 0.0000 -0.1445 0.0282 0.0000 0.0000 0.1171 -0.0293 0.0000 0.0000 0.2967 -0.0244 0.4178 0.0099 0.4799 0.0028 -0.4653 -0.0039 -0.0001 0.0000 -0.0544 -0.0001 -0.0072 0.0096 0.0068 0.0001 -0.0387 0.0198 0.0079 ( 66.27%) 0.8141* O 5 s( 11.60%)p 7.60( 88.23%)d 0.01( 0.17%) 0.0000 -0.3398 0.0229 0.0026 0.5423 -0.0031 -0.5423 0.0031 -0.5423 0.0031 0.0235 0.0235 -0.0235 0.0000 0.0000 9. (2.00000) CR ( 1)Mn 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 2)Mn 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99987) CR ( 3)Mn 1 s(100.00%) 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR ( 4)Mn 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99073) CR ( 5)Mn 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (2.00000) CR ( 6)Mn 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99073) CR ( 7)Mn 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (2.00000) CR ( 8)Mn 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99073) CR ( 9)Mn 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99993) CR ( 1) O 2 s(100.00%) 1.0000 0.0004 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99993) CR ( 1) O 3 s(100.00%) 1.0000 0.0004 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99993) CR ( 1) O 4 s(100.00%) 1.0000 0.0004 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99993) CR ( 1) O 5 s(100.00%) 1.0000 0.0004 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.28313) LP*( 1)Mn 1 s( 0.00%)p 1.00( 96.60%)d 0.04( 3.39%) f 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6539 -0.0003 0.0000 0.0000 0.6585 0.0003 0.0000 0.0000 -0.3237 -0.0002 0.0460 0.0055 -0.0936 -0.0112 0.0929 0.0111 0.0013 0.0000 0.1189 0.0003 -0.0003 -0.0014 -0.0078 0.0000 0.0000 -0.0020 0.0052 23. (1.91339) LP ( 1) O 2 s( 88.43%)p 0.13( 11.57%)d 0.00( 0.00%) -0.0004 0.9404 0.0061 0.0005 0.1964 -0.0020 0.1964 -0.0020 0.1964 -0.0020 0.0010 0.0010 0.0010 0.0000 0.0000 24. (1.60862) LP ( 2) O 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.7090 0.0007 -0.7046 -0.0007 -0.0044 0.0000 -0.0001 -0.0106 0.0107 -0.0232 0.0001 25. (1.91339) LP ( 1) O 3 s( 88.43%)p 0.13( 11.57%)d 0.00( 0.00%) -0.0004 0.9404 0.0061 0.0005 -0.1964 0.0020 -0.1964 0.0020 0.1964 -0.0020 0.0010 -0.0010 -0.0010 0.0000 0.0000 26. (1.60862) LP ( 2) O 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.7068 0.0007 -0.7068 -0.0007 0.0000 0.0000 0.0000 -0.0106 0.0106 0.0232 0.0000 27. (1.60862) LP ( 3) O 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.4081 0.0004 0.4081 0.0004 0.8162 0.0008 0.0123 0.0061 0.0061 0.0000 -0.0232 28. (1.91339) LP ( 1) O 4 s( 88.43%)p 0.13( 11.57%)d 0.00( 0.00%) -0.0004 0.9404 0.0061 0.0005 -0.1964 0.0020 0.1964 -0.0020 -0.1964 0.0020 -0.0010 0.0010 -0.0010 0.0000 0.0000 29. (1.91339) LP ( 1) O 5 s( 88.43%)p 0.13( 11.57%)d 0.00( 0.00%) -0.0004 0.9404 0.0061 0.0005 0.1964 -0.0020 -0.1964 0.0020 -0.1964 0.0020 -0.0010 -0.0010 0.0010 0.0000 0.0000 30. (1.60862) LP ( 2) O 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.4043 0.0004 -0.4119 -0.0004 0.8162 0.0008 0.0123 -0.0062 0.0061 0.0001 0.0232 31. (0.00559) RY*( 1)Mn 1 s( 0.00%)p 1.00( 2.71%)d10.56( 28.63%) f25.31( 68.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0202 0.0272 0.0000 0.0000 -0.0505 0.0683 0.0000 0.0000 -0.0815 0.1101 0.0197 0.4444 0.0122 0.2756 0.0049 0.1099 0.0002 0.0000 -0.0166 0.0000 0.0966 0.5677 0.2488 0.0053 0.0000 0.4700 -0.2685 32. (0.00363) RY*( 2)Mn 1 s( 0.00%)p 1.00( 4.61%)d15.42( 71.12%) f 5.26( 24.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0364 0.1594 0.0000 0.0000 -0.0180 0.0788 0.0000 0.0000 0.0252 -0.1106 -0.0117 -0.4451 0.0083 0.3170 0.0169 0.6418 -0.0002 0.0000 -0.0123 0.0000 -0.0970 -0.2050 0.2988 -0.0055 0.0000 0.0181 -0.3188 33. (0.00359) RY*( 3)Mn 1 s( 96.87%)p 0.00( 0.00%)d 0.00( 0.00%) f 0.03( 3.13%) 0.0000 0.0000 0.0000 0.0637 0.9822 0.0011 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1768 0.0000 0.0000 34. (0.00276) RY*( 4)Mn 1 s( 0.00%)p 0.00( 0.00%)d 1.00( 0.11%) f99.99( 99.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0025 -0.0002 -0.0102 0.0000 0.0000 0.0000 0.0005 0.0308 0.0001 -0.0002 0.0000 -0.0022 -0.0005 0.0000 0.9995 0.0000 -0.0002 0.0000 35. (0.00274) RY*( 5)Mn 1 s( 0.00%)p 1.00( 3.27%)d16.17( 52.85%) f13.43( 43.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0082 0.0000 0.0000 0.0002 0.1806 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0010 0.0133 0.7257 0.0006 0.0329 0.0001 0.0000 0.0226 0.0000 -0.0002 0.0033 -0.6054 0.0000 0.0000 0.0116 0.2688 36. (0.00236) RY*( 6)Mn 1 s( 0.00%)p 1.00( 4.84%)d15.98( 77.39%) f 3.67( 17.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0162 -0.1671 0.0000 0.0000 0.0075 0.0773 0.0000 0.0000 -0.0115 -0.1185 -0.0071 -0.4761 0.0046 0.3106 -0.0100 -0.6713 -0.0001 0.0000 -0.0057 0.0000 -0.1038 0.1896 0.2379 -0.0049 0.0000 -0.0383 -0.2699 37. (0.00215) RY*( 7)Mn 1 s( 0.00%)p 1.00( 2.55%)d15.76( 40.25%) f22.39( 57.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0059 -0.0390 0.0000 0.0000 0.0119 0.0790 0.0000 0.0000 0.0198 0.1312 0.0068 0.5266 0.0041 0.3171 -0.0020 -0.1566 0.0001 0.0000 -0.0055 0.0000 0.1149 -0.4855 0.2560 0.0057 0.0000 -0.4193 -0.2858 38. (0.00003) RY*( 8)Mn 1 s( 13.71%)p 0.00( 0.00%)d 0.00( 0.00%) f 6.29( 86.29%) 39. (0.00002) RY*( 9)Mn 1 s( 0.00%)p 1.00( 93.80%)d 0.07( 6.20%) f 0.00( 0.00%) 40. (0.00002) RY*(10)Mn 1 s( 0.00%)p 1.00( 93.80%)d 0.07( 6.20%) f 0.00( 0.00%) 41. (0.00002) RY*(11)Mn 1 s( 0.00%)p 1.00( 93.81%)d 0.07( 6.19%) f 0.00( 0.00%) 42. (0.00001) RY*(12)Mn 1 s( 0.00%)p 1.00( 0.25%)d16.41( 4.09%) f99.99( 95.66%) 43. (0.00000) RY*(13)Mn 1 s( 99.83%)p 0.00( 0.00%)d 0.00( 0.00%) f 0.00( 0.17%) 44. (0.00000) RY*(14)Mn 1 s( 90.18%)p 0.00( 0.00%)d 0.00( 0.00%) f 0.11( 9.82%) 45. (0.00000) RY*(15)Mn 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00000) RY*(16)Mn 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00001) RY*(17)Mn 1 s( 0.00%)p 1.00( 0.24%)d16.84( 4.09%) f99.99( 95.66%) 48. (0.00001) RY*(18)Mn 1 s( 0.00%)p 1.00( 0.25%)d16.39( 4.09%) f99.99( 95.66%) 49. (0.00048) RY*( 1) O 2 s( 10.90%)p 5.76( 62.86%)d 2.41( 26.24%) 0.0000 -0.0062 0.3106 -0.1120 0.0099 0.4576 0.0099 0.4576 0.0099 0.4576 0.2957 0.2957 0.2957 0.0000 0.0000 50. (0.00019) RY*( 2) O 2 s( 86.27%)p 0.16( 13.67%)d 0.00( 0.06%) 0.0000 0.0015 0.8486 -0.3775 -0.0129 -0.2130 -0.0129 -0.2130 -0.0129 -0.2130 -0.0146 -0.0146 -0.0146 0.0000 0.0000 51. (0.00011) RY*( 3) O 2 s( 0.00%)p 1.00( 97.46%)d 0.03( 2.54%) 0.0000 0.0000 0.0000 0.0000 0.0023 0.7002 -0.0023 -0.6959 0.0000 -0.0044 0.0006 0.0871 -0.0876 0.1009 -0.0005 52. (0.00011) RY*( 4) O 2 s( 0.00%)p 1.00( 95.94%)d 0.04( 4.06%) 0.0000 0.0000 0.0000 0.0000 -0.0025 -0.3961 -0.0025 -0.4036 0.0050 0.7997 -0.1353 0.0683 0.0670 0.0006 0.1147 53. (0.00005) RY*( 5) O 2 s( 0.00%)p 1.00( 3.07%)d31.62( 96.93%) 54. (0.00004) RY*( 6) O 2 s( 0.00%)p 1.00( 2.16%)d45.36( 97.84%) 55. (0.00002) RY*( 7) O 2 s( 4.29%)p 5.37( 23.06%)d16.93( 72.65%) 56. (0.00001) RY*( 8) O 2 s( 98.48%)p 0.01( 0.62%)d 0.01( 0.90%) 57. (0.00001) RY*( 9) O 2 s( 0.00%)p 1.00( 0.72%)d99.99( 99.27%) 58. (0.00001) RY*(10) O 2 s( 0.01%)p60.13( 0.82%)d99.99( 99.17%) 59. (0.00048) RY*( 1) O 3 s( 10.90%)p 5.76( 62.86%)d 2.41( 26.24%) 0.0000 -0.0062 0.3106 -0.1120 -0.0099 -0.4576 -0.0099 -0.4576 0.0099 0.4576 0.2957 -0.2957 -0.2957 0.0000 0.0000 60. (0.00019) RY*( 2) O 3 s( 86.27%)p 0.16( 13.67%)d 0.00( 0.06%) 0.0000 0.0015 0.8486 -0.3775 0.0129 0.2130 0.0129 0.2130 -0.0129 -0.2130 -0.0146 0.0146 0.0146 0.0000 0.0000 61. (0.00011) RY*( 3) O 3 s( 0.00%)p 1.00( 97.46%)d 0.03( 2.54%) 0.0000 0.0000 0.0000 0.0000 -0.0023 -0.6874 0.0023 0.7083 0.0001 0.0209 -0.0026 -0.0886 0.0860 0.1009 0.0026 62. (0.00011) RY*( 4) O 3 s( 0.00%)p 1.00( 97.46%)d 0.03( 2.54%) 0.0000 0.0000 0.0000 0.0000 0.0014 0.4210 0.0013 0.3848 0.0027 0.8058 -0.1008 -0.0481 -0.0527 -0.0026 0.1009 63. (0.00004) RY*( 5) O 3 s( 0.00%)p 1.00( 1.90%)d51.69( 98.10%) 64. (0.00004) RY*( 6) O 3 s( 0.00%)p 1.00( 1.90%)d51.69( 98.10%) 65. (0.00001) RY*( 7) O 3 s( 97.15%)p 0.01( 1.03%)d 0.02( 1.82%) 66. (0.00002) RY*( 8) O 3 s( 5.64%)p 4.01( 22.64%)d12.72( 71.72%) 67. (0.00001) RY*( 9) O 3 s( 0.00%)p 1.00( 0.72%)d99.99( 99.28%) 68. (0.00001) RY*(10) O 3 s( 0.00%)p 1.00( 0.72%)d99.99( 99.28%) 69. (0.00048) RY*( 1) O 4 s( 10.90%)p 5.76( 62.86%)d 2.41( 26.24%) 0.0000 -0.0062 0.3106 -0.1120 -0.0099 -0.4576 0.0099 0.4576 -0.0099 -0.4576 -0.2957 0.2957 -0.2957 0.0000 0.0000 70. (0.00019) RY*( 2) O 4 s( 86.27%)p 0.16( 13.67%)d 0.00( 0.06%) 0.0000 0.0015 0.8486 -0.3775 0.0129 0.2130 -0.0129 -0.2130 0.0129 0.2130 0.0146 -0.0146 0.0146 0.0000 0.0000 71. (0.00011) RY*( 3) O 4 s( 0.00%)p 1.00( 95.94%)d 0.04( 4.06%) 0.0000 0.0000 0.0000 0.0000 0.0044 0.6925 0.0044 0.6927 0.0000 0.0002 0.0000 -0.1172 -0.1172 -0.1147 0.0000 72. (0.00011) RY*( 4) O 4 s( 0.00%)p 1.00( 95.94%)d 0.04( 4.06%) 0.0000 0.0000 0.0000 0.0000 -0.0025 -0.4000 0.0025 0.3997 0.0050 0.7997 -0.1353 -0.0676 0.0677 0.0000 -0.1147 73. (0.00005) RY*( 5) O 4 s( 0.00%)p 1.00( 3.32%)d29.08( 96.68%) 74. (0.00005) RY*( 6) O 4 s( 0.00%)p 1.00( 3.32%)d29.08( 96.68%) 75. (0.00001) RY*( 7) O 4 s( 99.93%)p 0.00( 0.06%)d 0.00( 0.01%) 76. (0.00002) RY*( 8) O 4 s( 2.86%)p 8.27( 23.62%)d25.73( 73.52%) 77. (0.00001) RY*( 9) O 4 s( 0.00%)p 1.00( 0.82%)d99.99( 99.18%) 78. (0.00001) RY*(10) O 4 s( 0.00%)p 1.00( 0.82%)d99.99( 99.18%) 79. (0.00048) RY*( 1) O 5 s( 10.90%)p 5.76( 62.86%)d 2.41( 26.24%) 0.0000 -0.0062 0.3106 -0.1120 0.0099 0.4576 -0.0099 -0.4576 -0.0099 -0.4576 -0.2957 -0.2957 0.2957 0.0000 0.0000 80. (0.00019) RY*( 2) O 5 s( 86.27%)p 0.16( 13.67%)d 0.00( 0.06%) 0.0000 0.0015 0.8486 -0.3775 -0.0129 -0.2130 0.0129 0.2130 0.0129 0.2130 0.0146 0.0146 -0.0146 0.0000 0.0000 81. (0.00011) RY*( 3) O 5 s( 0.00%)p 1.00( 95.96%)d 0.04( 4.04%) 0.0000 0.0000 0.0000 0.0000 -0.0042 -0.6469 -0.0045 -0.7308 0.0003 0.0839 -0.0103 0.1217 0.1114 -0.1140 -0.0104 82. (0.00011) RY*( 4) O 5 s( 0.00%)p 1.00( 97.44%)d 0.03( 2.56%) 0.0000 0.0000 0.0000 0.0000 0.0018 0.4728 -0.0009 -0.3288 0.0027 0.8017 -0.1003 0.0378 -0.0625 0.0120 -0.1004 83. (0.00004) RY*( 5) O 5 s( 0.00%)p 1.00( 2.26%)d43.19( 97.74%) 84. (0.00005) RY*( 6) O 5 s( 0.00%)p 1.00( 2.96%)d32.79( 97.04%) 85. (0.00001) RY*( 7) O 5 s( 99.93%)p 0.00( 0.06%)d 0.00( 0.01%) 86. (0.00002) RY*( 8) O 5 s( 2.86%)p 8.27( 23.62%)d25.73( 73.52%) 87. (0.00001) RY*( 9) O 5 s( 0.00%)p 1.00( 0.82%)d99.99( 99.18%) 88. (0.00001) RY*(10) O 5 s( 0.00%)p 1.00( 0.72%)d99.99( 99.28%) 89. (0.42087) BD*( 1)Mn 1 - O 2 ( 78.96%) 0.8886*Mn 1 s( 0.00%)p 1.00( 36.72%)d 1.71( 62.93%) f 0.01( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1776 -0.0088 0.0000 0.0000 -0.0046 -0.0044 0.0000 0.0000 0.5787 0.0233 -0.3221 0.0233 0.0707 -0.0004 0.1247 -0.0072 0.0027 0.0000 0.7102 0.0016 0.0135 0.0444 0.0205 0.0003 0.0000 0.0283 -0.0137 ( 21.04%) -0.4587* O 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 -0.4043 0.0003 -0.4118 0.0003 0.8161 -0.0006 0.0132 -0.0067 -0.0065 -0.0001 -0.0238 90. (0.14708) BD*( 2)Mn 1 - O 2 ( 67.45%) 0.8213*Mn 1 s( 24.85%)p 0.70( 17.27%)d 2.32( 57.65%) f 0.01( 0.23%) 0.0000 0.0000 -0.0001 0.4979 -0.0253 -0.0001 0.0000 0.0000 0.0000 -0.2189 0.0262 0.0000 0.0000 -0.2864 0.0245 0.0000 0.0000 -0.2019 0.0272 -0.4547 -0.0062 -0.4183 -0.0095 -0.4405 -0.0069 -0.0003 0.0000 0.0223 0.0000 0.0090 -0.0220 -0.0129 -0.0001 -0.0387 -0.0064 0.0008 ( 32.55%) -0.5705* O 2 s( 11.60%)p 7.60( 88.23%)d 0.01( 0.17%) 0.0000 -0.3398 0.0229 0.0026 0.5423 -0.0031 0.5423 -0.0031 0.5423 -0.0031 -0.0235 -0.0235 -0.0235 0.0000 0.0000 91. (0.13157) BD*( 1)Mn 1 - O 3 ( 68.53%) 0.8278*Mn 1 s( 24.85%)p 0.86( 21.34%)d 2.16( 53.64%) f 0.01( 0.18%) 0.0000 0.0000 0.0001 -0.4979 0.0253 0.0001 0.0000 0.0000 0.0000 -0.3137 0.0234 0.0000 0.0000 -0.2326 0.0256 0.0000 0.0000 0.2429 -0.0255 0.4311 0.0078 -0.4316 -0.0074 -0.4037 -0.0106 0.0005 0.0000 0.0324 0.0001 -0.0080 0.0002 -0.0109 0.0001 0.0387 0.0086 -0.0018 ( 31.47%) -0.5610* O 3 s( 11.60%)p 7.60( 88.23%)d 0.01( 0.17%) 0.0000 0.3398 -0.0229 -0.0026 0.5423 -0.0031 0.5423 -0.0031 -0.5423 0.0031 0.0235 -0.0235 -0.0235 0.0000 0.0000 92. (0.41303) BD*( 1)Mn 1 - O 4 ( 78.33%) 0.8850*Mn 1 s( 0.00%)p 1.00( 36.16%)d 1.76( 63.60%) f 0.01( 0.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4014 0.0178 0.0000 0.0000 0.4358 0.0185 0.0000 0.0000 0.0995 0.0023 -0.0281 0.0039 -0.2577 0.0176 -0.2505 0.0163 -0.7066 -0.0015 0.0788 0.0002 0.0017 0.0191 0.0145 0.0218 0.0000 0.0274 -0.0245 ( 21.67%) -0.4655* O 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.7090 -0.0005 0.7046 -0.0005 -0.0044 0.0000 -0.0001 0.0114 0.0115 0.0238 -0.0001 93. (0.39456) BD*( 2)Mn 1 - O 4 ( 79.00%) 0.8888*Mn 1 s( 0.00%)p 1.00( 39.96%)d 1.50( 59.75%) f 0.01( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2161 -0.0101 0.0000 0.0000 0.1724 0.0084 0.0000 0.0000 0.5679 0.0230 -0.3191 0.0229 -0.1193 0.0070 0.1424 -0.0088 -0.0047 0.0000 -0.6786 -0.0015 0.0133 0.0424 -0.0144 0.0003 0.0000 0.0258 0.0054 ( 21.00%) -0.4582* O 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 -0.4043 0.0003 0.4118 -0.0003 0.8161 -0.0006 0.0132 0.0067 -0.0065 0.0001 0.0238 94. (0.23046) BD*( 3)Mn 1 - O 4 ( 63.86%) 0.7991*Mn 1 s( 24.85%)p 0.13( 3.11%)d 2.89( 71.85%) f 0.01( 0.19%) 0.0000 0.0000 0.0001 -0.4979 0.0253 0.0001 0.0000 0.0000 0.0000 -0.0496 0.0310 0.0000 0.0000 0.0633 -0.0304 0.0000 0.0000 -0.1481 0.0283 -0.4679 -0.0040 0.4932 0.0007 -0.5021 -0.0002 -0.0009 0.0000 -0.0645 -0.0001 0.0098 -0.0127 0.0048 0.0000 0.0387 0.0049 0.0105 ( 36.14%) -0.6012* O 4 s( 11.60%)p 7.60( 88.23%)d 0.01( 0.17%) 0.0000 0.3398 -0.0229 -0.0026 0.5423 -0.0031 -0.5423 0.0031 0.5423 -0.0031 -0.0235 0.0235 -0.0235 0.0000 0.0000 95. (0.41269) BD*( 1)Mn 1 - O 5 ( 78.33%) 0.8851*Mn 1 s( 0.00%)p 1.00( 36.20%)d 1.76( 63.56%) f 0.01( 0.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4017 0.0178 0.0000 0.0000 0.4357 0.0185 0.0000 0.0000 0.1012 0.0024 -0.0300 0.0040 -0.2577 0.0176 -0.2506 0.0163 0.7070 0.0016 0.0713 0.0002 0.0017 0.0191 0.0145 -0.0217 0.0000 0.0274 -0.0245 ( 21.67%) -0.4655* O 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.7090 -0.0005 0.7046 -0.0005 0.0044 0.0000 0.0001 0.0114 0.0115 -0.0238 0.0001 96. (0.17588) BD*( 2)Mn 1 - O 5 ( 66.27%) 0.8141*Mn 1 s( 24.85%)p 0.50( 12.49%)d 2.51( 62.45%) f 0.01( 0.21%) 0.0000 0.0000 -0.0001 0.4979 -0.0253 -0.0001 0.0000 0.0000 0.0000 -0.1445 0.0282 0.0000 0.0000 0.1171 -0.0293 0.0000 0.0000 0.2967 -0.0244 0.4178 0.0099 0.4799 0.0028 -0.4653 -0.0039 -0.0001 0.0000 -0.0544 -0.0001 -0.0072 0.0096 0.0068 0.0001 -0.0387 0.0198 0.0079 ( 33.73%) -0.5808* O 5 s( 11.60%)p 7.60( 88.23%)d 0.01( 0.17%) 0.0000 -0.3398 0.0229 0.0026 0.5423 -0.0031 -0.5423 0.0031 -0.5423 0.0031 0.0235 0.0235 -0.0235 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Mn 1 - O 2 54.7 45.0 17.2 182.8 68.1 35.3 225.5 90.0 4. BD ( 1)Mn 1 - O 4 125.3 135.0 80.6 47.3 93.5 90.2 44.8 90.0 5. BD ( 2)Mn 1 - O 4 125.3 135.0 26.1 141.4 99.3 35.3 134.5 90.0 7. BD ( 1)Mn 1 - O 5 125.3 315.0 80.5 47.3 97.3 89.8 44.8 90.0 22. LP*( 1)Mn 1 -- -- 109.2 134.8 -- -- -- -- 24. LP ( 2) O 2 -- -- 90.2 315.2 -- -- -- -- 26. LP ( 2) O 3 -- -- 90.0 315.0 -- -- -- -- 27. LP ( 3) O 3 -- -- 35.3 45.0 -- -- -- -- 30. LP ( 2) O 5 -- -- 35.3 314.5 -- -- -- -- 89. BD*( 1)Mn 1 - O 2 54.7 45.0 17.2 182.8 68.1 35.3 225.5 90.0 92. BD*( 1)Mn 1 - O 4 125.3 135.0 80.6 47.3 93.5 90.2 44.8 90.0 93. BD*( 2)Mn 1 - O 4 125.3 135.0 26.1 141.4 99.3 35.3 134.5 90.0 95. BD*( 1)Mn 1 - O 5 125.3 315.0 80.5 47.3 97.3 89.8 44.8 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Mn 1 - O 2 / 37. RY*( 7)Mn 1 0.52 2.45 0.033 1. BD ( 1)Mn 1 - O 2 / 40. RY*( 10)Mn 1 1.39 0.62 0.027 1. BD ( 1)Mn 1 - O 2 / 90. BD*( 2)Mn 1 - O 2 2.33 0.54 0.032 1. BD ( 1)Mn 1 - O 2 / 91. BD*( 1)Mn 1 - O 3 6.44 0.56 0.054 1. BD ( 1)Mn 1 - O 2 / 92. BD*( 1)Mn 1 - O 4 1.04 0.34 0.018 1. BD ( 1)Mn 1 - O 2 / 93. BD*( 2)Mn 1 - O 4 18.14 0.36 0.079 1. BD ( 1)Mn 1 - O 2 / 94. BD*( 3)Mn 1 - O 4 2.09 0.44 0.028 1. BD ( 1)Mn 1 - O 2 / 95. BD*( 1)Mn 1 - O 5 1.05 0.34 0.019 1. BD ( 1)Mn 1 - O 2 / 96. BD*( 2)Mn 1 - O 5 7.92 0.50 0.058 2. BD ( 2)Mn 1 - O 2 / 31. RY*( 1)Mn 1 0.76 2.80 0.042 2. BD ( 2)Mn 1 - O 2 / 38. RY*( 8)Mn 1 1.07 3.21 0.054 2. BD ( 2)Mn 1 - O 2 / 43. RY*( 13)Mn 1 1.37 16.86 0.140 2. BD ( 2)Mn 1 - O 2 / 90. BD*( 2)Mn 1 - O 2 5.43 0.79 0.059 2. BD ( 2)Mn 1 - O 2 / 91. BD*( 1)Mn 1 - O 3 5.70 0.81 0.061 2. BD ( 2)Mn 1 - O 2 / 92. BD*( 1)Mn 1 - O 4 4.98 0.60 0.053 2. BD ( 2)Mn 1 - O 2 / 93. BD*( 2)Mn 1 - O 4 1.18 0.62 0.026 2. BD ( 2)Mn 1 - O 2 / 94. BD*( 3)Mn 1 - O 4 10.21 0.69 0.077 2. BD ( 2)Mn 1 - O 2 / 95. BD*( 1)Mn 1 - O 5 5.01 0.60 0.053 2. BD ( 2)Mn 1 - O 2 / 96. BD*( 2)Mn 1 - O 5 7.35 0.76 0.068 3. BD ( 1)Mn 1 - O 3 / 38. RY*( 8)Mn 1 0.97 3.21 0.052 3. BD ( 1)Mn 1 - O 3 / 43. RY*( 13)Mn 1 1.25 16.86 0.135 3. BD ( 1)Mn 1 - O 3 / 89. BD*( 1)Mn 1 - O 2 5.14 0.60 0.053 3. BD ( 1)Mn 1 - O 3 / 90. BD*( 2)Mn 1 - O 2 5.78 0.79 0.060 3. BD ( 1)Mn 1 - O 3 / 91. BD*( 1)Mn 1 - O 3 5.52 0.81 0.060 3. BD ( 1)Mn 1 - O 3 / 92. BD*( 1)Mn 1 - O 4 4.96 0.59 0.052 3. BD ( 1)Mn 1 - O 3 / 93. BD*( 2)Mn 1 - O 4 2.31 0.61 0.036 3. BD ( 1)Mn 1 - O 3 / 94. BD*( 3)Mn 1 - O 4 9.25 0.69 0.073 3. BD ( 1)Mn 1 - O 3 / 95. BD*( 1)Mn 1 - O 5 4.92 0.59 0.052 3. BD ( 1)Mn 1 - O 3 / 96. BD*( 2)Mn 1 - O 5 5.85 0.75 0.060 4. BD ( 1)Mn 1 - O 4 / 39. RY*( 9)Mn 1 0.68 0.62 0.019 4. BD ( 1)Mn 1 - O 4 / 90. BD*( 2)Mn 1 - O 2 11.13 0.54 0.071 4. BD ( 1)Mn 1 - O 4 / 91. BD*( 1)Mn 1 - O 3 6.70 0.56 0.056 4. BD ( 1)Mn 1 - O 4 / 93. BD*( 2)Mn 1 - O 4 0.73 0.37 0.016 4. BD ( 1)Mn 1 - O 4 / 95. BD*( 1)Mn 1 - O 5 14.06 0.35 0.069 5. BD ( 2)Mn 1 - O 4 / 40. RY*( 10)Mn 1 1.30 0.62 0.026 5. BD ( 2)Mn 1 - O 4 / 89. BD*( 1)Mn 1 - O 2 16.47 0.35 0.074 5. BD ( 2)Mn 1 - O 4 / 90. BD*( 2)Mn 1 - O 2 3.08 0.54 0.037 5. BD ( 2)Mn 1 - O 4 / 91. BD*( 1)Mn 1 - O 3 4.96 0.56 0.048 5. BD ( 2)Mn 1 - O 4 / 93. BD*( 2)Mn 1 - O 4 0.59 0.36 0.014 5. BD ( 2)Mn 1 - O 4 / 94. BD*( 3)Mn 1 - O 4 0.58 0.44 0.015 5. BD ( 2)Mn 1 - O 4 / 96. BD*( 2)Mn 1 - O 5 11.39 0.50 0.070 6. BD ( 3)Mn 1 - O 4 / 22. LP*( 1)Mn 1 6.06 0.90 0.070 6. BD ( 3)Mn 1 - O 4 / 38. RY*( 8)Mn 1 1.42 3.21 0.061 6. BD ( 3)Mn 1 - O 4 / 43. RY*( 13)Mn 1 1.79 16.86 0.158 6. BD ( 3)Mn 1 - O 4 / 89. BD*( 1)Mn 1 - O 2 0.74 0.60 0.021 6. BD ( 3)Mn 1 - O 4 / 90. BD*( 2)Mn 1 - O 2 9.95 0.79 0.081 6. BD ( 3)Mn 1 - O 4 / 91. BD*( 1)Mn 1 - O 3 8.91 0.81 0.077 6. BD ( 3)Mn 1 - O 4 / 94. BD*( 3)Mn 1 - O 4 4.39 0.69 0.051 6. BD ( 3)Mn 1 - O 4 / 96. BD*( 2)Mn 1 - O 5 14.00 0.76 0.094 7. BD ( 1)Mn 1 - O 5 / 39. RY*( 9)Mn 1 0.68 0.62 0.019 7. BD ( 1)Mn 1 - O 5 / 90. BD*( 2)Mn 1 - O 2 11.15 0.54 0.071 7. BD ( 1)Mn 1 - O 5 / 91. BD*( 1)Mn 1 - O 3 6.68 0.56 0.056 7. BD ( 1)Mn 1 - O 5 / 92. BD*( 1)Mn 1 - O 4 14.04 0.35 0.069 7. BD ( 1)Mn 1 - O 5 / 93. BD*( 2)Mn 1 - O 4 0.71 0.37 0.016 8. BD ( 2)Mn 1 - O 5 / 22. LP*( 1)Mn 1 2.50 0.90 0.044 8. BD ( 2)Mn 1 - O 5 / 38. RY*( 8)Mn 1 1.18 3.21 0.056 8. BD ( 2)Mn 1 - O 5 / 43. RY*( 13)Mn 1 1.51 16.86 0.146 8. BD ( 2)Mn 1 - O 5 / 89. BD*( 1)Mn 1 - O 2 2.99 0.60 0.041 8. BD ( 2)Mn 1 - O 5 / 90. BD*( 2)Mn 1 - O 2 7.26 0.79 0.068 8. BD ( 2)Mn 1 - O 5 / 91. BD*( 1)Mn 1 - O 3 5.67 0.81 0.061 8. BD ( 2)Mn 1 - O 5 / 93. BD*( 2)Mn 1 - O 4 4.95 0.62 0.053 8. BD ( 2)Mn 1 - O 5 / 94. BD*( 3)Mn 1 - O 4 14.12 0.69 0.091 8. BD ( 2)Mn 1 - O 5 / 96. BD*( 2)Mn 1 - O 5 5.18 0.76 0.057 11. CR ( 3)Mn 1 / 90. BD*( 2)Mn 1 - O 2 2.72 6.03 0.119 11. CR ( 3)Mn 1 / 91. BD*( 1)Mn 1 - O 3 2.51 6.06 0.114 11. CR ( 3)Mn 1 / 94. BD*( 3)Mn 1 - O 4 3.41 5.94 0.135 11. CR ( 3)Mn 1 / 96. BD*( 2)Mn 1 - O 5 2.95 6.00 0.124 13. CR ( 5)Mn 1 / 22. LP*( 1)Mn 1 0.94 2.50 0.046 13. CR ( 5)Mn 1 / 90. BD*( 2)Mn 1 - O 2 2.50 2.39 0.071 13. CR ( 5)Mn 1 / 91. BD*( 1)Mn 1 - O 3 2.01 2.41 0.064 13. CR ( 5)Mn 1 / 94. BD*( 3)Mn 1 - O 4 3.60 2.29 0.086 13. CR ( 5)Mn 1 / 96. BD*( 2)Mn 1 - O 5 2.93 2.36 0.077 15. CR ( 7)Mn 1 / 22. LP*( 1)Mn 1 0.95 2.50 0.047 15. CR ( 7)Mn 1 / 90. BD*( 2)Mn 1 - O 2 2.21 2.39 0.067 15. CR ( 7)Mn 1 / 91. BD*( 1)Mn 1 - O 3 2.34 2.41 0.069 15. CR ( 7)Mn 1 / 94. BD*( 3)Mn 1 - O 4 3.52 2.29 0.085 15. CR ( 7)Mn 1 / 96. BD*( 2)Mn 1 - O 5 3.07 2.36 0.079 17. CR ( 9)Mn 1 / 90. BD*( 2)Mn 1 - O 2 2.59 2.39 0.073 17. CR ( 9)Mn 1 / 91. BD*( 1)Mn 1 - O 3 2.30 2.41 0.069 17. CR ( 9)Mn 1 / 94. BD*( 3)Mn 1 - O 4 3.11 2.29 0.080 17. CR ( 9)Mn 1 / 96. BD*( 2)Mn 1 - O 5 2.26 2.36 0.068 18. CR ( 1) O 2 / 92. BD*( 1)Mn 1 - O 4 1.50 18.93 0.169 18. CR ( 1) O 2 / 95. BD*( 1)Mn 1 - O 5 1.50 18.93 0.169 19. CR ( 1) O 3 / 89. BD*( 1)Mn 1 - O 2 0.88 18.93 0.130 19. CR ( 1) O 3 / 92. BD*( 1)Mn 1 - O 4 0.85 18.93 0.127 19. CR ( 1) O 3 / 93. BD*( 2)Mn 1 - O 4 0.66 18.95 0.111 19. CR ( 1) O 3 / 95. BD*( 1)Mn 1 - O 5 0.85 18.93 0.127 20. CR ( 1) O 4 / 22. LP*( 1)Mn 1 9.91 19.23 0.421 21. CR ( 1) O 5 / 22. LP*( 1)Mn 1 3.62 19.23 0.254 21. CR ( 1) O 5 / 89. BD*( 1)Mn 1 - O 2 1.04 18.93 0.141 21. CR ( 1) O 5 / 93. BD*( 2)Mn 1 - O 4 1.53 18.95 0.170 22. LP*( 1)Mn 1 / 35. RY*( 5)Mn 1 0.63 1.72 0.078 22. LP*( 1)Mn 1 / 36. RY*( 6)Mn 1 3.08 1.53 0.162 22. LP*( 1)Mn 1 / 51. RY*( 3) O 2 0.78 0.71 0.056 22. LP*( 1)Mn 1 / 61. RY*( 3) O 3 0.77 0.71 0.055 22. LP*( 1)Mn 1 / 75. RY*( 7) O 4 0.86 3.27 0.126 22. LP*( 1)Mn 1 / 76. RY*( 8) O 4 0.64 1.44 0.072 22. LP*( 1)Mn 1 / 82. RY*( 4) O 5 0.54 0.71 0.046 23. LP ( 1) O 2 / 22. LP*( 1)Mn 1 2.36 1.23 0.051 23. LP ( 1) O 2 / 31. RY*( 1)Mn 1 2.23 3.14 0.076 23. LP ( 1) O 2 / 32. RY*( 2)Mn 1 0.58 2.83 0.037 23. LP ( 1) O 2 / 33. RY*( 3)Mn 1 0.56 1.39 0.025 23. LP ( 1) O 2 / 35. RY*( 5)Mn 1 0.92 2.96 0.048 23. LP ( 1) O 2 / 36. RY*( 6)Mn 1 1.06 2.76 0.049 23. LP ( 1) O 2 / 37. RY*( 7)Mn 1 0.60 3.05 0.039 23. LP ( 1) O 2 / 43. RY*( 13)Mn 1 0.90 17.20 0.114 23. LP ( 1) O 2 / 89. BD*( 1)Mn 1 - O 2 2.84 0.94 0.050 23. LP ( 1) O 2 / 90. BD*( 2)Mn 1 - O 2 13.98 1.13 0.114 23. LP ( 1) O 2 / 92. BD*( 1)Mn 1 - O 4 13.42 0.93 0.109 23. LP ( 1) O 2 / 93. BD*( 2)Mn 1 - O 4 4.24 0.95 0.062 23. LP ( 1) O 2 / 94. BD*( 3)Mn 1 - O 4 0.65 1.03 0.024 23. LP ( 1) O 2 / 95. BD*( 1)Mn 1 - O 5 13.46 0.93 0.109 24. LP ( 2) O 2 / 22. LP*( 1)Mn 1 20.70 0.58 0.101 24. LP ( 2) O 2 / 34. RY*( 4)Mn 1 0.72 2.70 0.044 24. LP ( 2) O 2 / 45. RY*( 15)Mn 1 0.99 1.70 0.041 24. LP ( 2) O 2 / 89. BD*( 1)Mn 1 - O 2 0.73 0.28 0.013 24. LP ( 2) O 2 / 92. BD*( 1)Mn 1 - O 4 11.51 0.28 0.051 24. LP ( 2) O 2 / 93. BD*( 2)Mn 1 - O 4 4.66 0.30 0.033 24. LP ( 2) O 2 / 94. BD*( 3)Mn 1 - O 4 3.15 0.38 0.032 24. LP ( 2) O 2 / 95. BD*( 1)Mn 1 - O 5 9.61 0.28 0.047 24. LP ( 2) O 2 / 96. BD*( 2)Mn 1 - O 5 1.27 0.44 0.022 25. LP ( 1) O 3 / 22. LP*( 1)Mn 1 2.50 1.23 0.052 25. LP ( 1) O 3 / 32. RY*( 2)Mn 1 4.31 2.83 0.101 25. LP ( 1) O 3 / 33. RY*( 3)Mn 1 0.56 1.39 0.025 25. LP ( 1) O 3 / 35. RY*( 5)Mn 1 0.92 2.96 0.048 25. LP ( 1) O 3 / 43. RY*( 13)Mn 1 0.90 17.20 0.114 25. LP ( 1) O 3 / 89. BD*( 1)Mn 1 - O 2 8.21 0.94 0.086 25. LP ( 1) O 3 / 91. BD*( 1)Mn 1 - O 3 17.08 1.15 0.126 25. LP ( 1) O 3 / 92. BD*( 1)Mn 1 - O 4 7.86 0.93 0.084 25. LP ( 1) O 3 / 93. BD*( 2)Mn 1 - O 4 5.72 0.95 0.072 25. LP ( 1) O 3 / 94. BD*( 3)Mn 1 - O 4 0.52 1.03 0.021 25. LP ( 1) O 3 / 95. BD*( 1)Mn 1 - O 5 7.83 0.93 0.083 26. LP ( 2) O 3 / 22. LP*( 1)Mn 1 20.83 0.58 0.101 26. LP ( 2) O 3 / 34. RY*( 4)Mn 1 0.72 2.70 0.044 26. LP ( 2) O 3 / 45. RY*( 15)Mn 1 0.99 1.70 0.041 26. LP ( 2) O 3 / 89. BD*( 1)Mn 1 - O 2 0.71 0.28 0.013 26. LP ( 2) O 3 / 92. BD*( 1)Mn 1 - O 4 9.53 0.28 0.046 26. LP ( 2) O 3 / 93. BD*( 2)Mn 1 - O 4 4.47 0.30 0.033 26. LP ( 2) O 3 / 94. BD*( 3)Mn 1 - O 4 3.18 0.38 0.032 26. LP ( 2) O 3 / 95. BD*( 1)Mn 1 - O 5 11.56 0.28 0.051 26. LP ( 2) O 3 / 96. BD*( 2)Mn 1 - O 5 1.27 0.44 0.022 27. LP ( 3) O 3 / 22. LP*( 1)Mn 1 0.72 0.58 0.019 27. LP ( 3) O 3 / 31. RY*( 1)Mn 1 0.57 2.48 0.037 27. LP ( 3) O 3 / 36. RY*( 6)Mn 1 0.54 2.11 0.033 27. LP ( 3) O 3 / 40. RY*( 10)Mn 1 0.60 0.56 0.018 27. LP ( 3) O 3 / 46. RY*( 16)Mn 1 0.99 1.70 0.041 27. LP ( 3) O 3 / 89. BD*( 1)Mn 1 - O 2 37.81 0.28 0.093 27. LP ( 3) O 3 / 92. BD*( 1)Mn 1 - O 4 12.61 0.28 0.053 27. LP ( 3) O 3 / 95. BD*( 1)Mn 1 - O 5 12.45 0.28 0.053 28. LP ( 1) O 4 / 22. LP*( 1)Mn 1 62.04 1.23 0.260 28. LP ( 1) O 4 / 33. RY*( 3)Mn 1 0.56 1.39 0.025 28. LP ( 1) O 4 / 35. RY*( 5)Mn 1 0.77 2.96 0.044 28. LP ( 1) O 4 / 36. RY*( 6)Mn 1 3.21 2.76 0.086 28. LP ( 1) O 4 / 43. RY*( 13)Mn 1 0.90 17.20 0.114 28. LP ( 1) O 4 / 89. BD*( 1)Mn 1 - O 2 2.37 0.94 0.046 28. LP ( 1) O 4 / 90. BD*( 2)Mn 1 - O 2 0.67 1.13 0.025 28. LP ( 1) O 4 / 91. BD*( 1)Mn 1 - O 3 0.54 1.15 0.022 28. LP ( 1) O 4 / 93. BD*( 2)Mn 1 - O 4 0.58 0.95 0.023 28. LP ( 1) O 4 / 94. BD*( 3)Mn 1 - O 4 2.78 1.03 0.050 28. LP ( 1) O 4 / 96. BD*( 2)Mn 1 - O 5 2.17 1.09 0.045 29. LP ( 1) O 5 / 22. LP*( 1)Mn 1 22.65 1.23 0.157 29. LP ( 1) O 5 / 31. RY*( 1)Mn 1 1.20 3.14 0.056 29. LP ( 1) O 5 / 32. RY*( 2)Mn 1 1.30 2.83 0.055 29. LP ( 1) O 5 / 33. RY*( 3)Mn 1 0.56 1.39 0.025 29. LP ( 1) O 5 / 35. RY*( 5)Mn 1 0.77 2.96 0.043 29. LP ( 1) O 5 / 37. RY*( 7)Mn 1 1.28 3.05 0.057 29. LP ( 1) O 5 / 43. RY*( 13)Mn 1 0.90 17.20 0.114 29. LP ( 1) O 5 / 89. BD*( 1)Mn 1 - O 2 9.07 0.94 0.090 29. LP ( 1) O 5 / 93. BD*( 2)Mn 1 - O 4 13.61 0.95 0.111 29. LP ( 1) O 5 / 94. BD*( 3)Mn 1 - O 4 2.15 1.03 0.044 29. LP ( 1) O 5 / 96. BD*( 2)Mn 1 - O 5 9.29 1.09 0.092 30. LP ( 2) O 5 / 22. LP*( 1)Mn 1 19.11 0.58 0.097 30. LP ( 2) O 5 / 37. RY*( 7)Mn 1 0.83 2.39 0.044 30. LP ( 2) O 5 / 40. RY*( 10)Mn 1 0.60 0.56 0.018 30. LP ( 2) O 5 / 46. RY*( 16)Mn 1 0.99 1.70 0.041 30. LP ( 2) O 5 / 93. BD*( 2)Mn 1 - O 4 27.58 0.30 0.081 30. LP ( 2) O 5 / 94. BD*( 3)Mn 1 - O 4 3.59 0.38 0.034 30. LP ( 2) O 5 / 96. BD*( 2)Mn 1 - O 5 0.67 0.44 0.016 89. BD*( 1)Mn 1 - O 2 / 22. LP*( 1)Mn 1 3.22 0.30 0.047 89. BD*( 1)Mn 1 - O 2 / 31. RY*( 1)Mn 1 1.28 2.20 0.103 89. BD*( 1)Mn 1 - O 2 / 40. RY*( 10)Mn 1 8.01 0.28 0.091 89. BD*( 1)Mn 1 - O 2 / 41. RY*( 11)Mn 1 0.81 0.28 0.029 89. BD*( 1)Mn 1 - O 2 / 46. RY*( 16)Mn 1 0.99 1.42 0.073 89. BD*( 1)Mn 1 - O 2 / 53. RY*( 5) O 2 0.51 1.95 0.062 89. BD*( 1)Mn 1 - O 2 / 58. RY*( 10) O 2 0.66 1.98 0.070 89. BD*( 1)Mn 1 - O 2 / 90. BD*( 2)Mn 1 - O 2 4.94 0.19 0.051 89. BD*( 1)Mn 1 - O 2 / 91. BD*( 1)Mn 1 - O 3 16.39 0.21 0.100 89. BD*( 1)Mn 1 - O 2 / 93. BD*( 2)Mn 1 - O 4 905.06 0.02 0.175 89. BD*( 1)Mn 1 - O 2 / 94. BD*( 3)Mn 1 - O 4 6.96 0.09 0.040 89. BD*( 1)Mn 1 - O 2 / 96. BD*( 2)Mn 1 - O 5 28.52 0.16 0.110 90. BD*( 2)Mn 1 - O 2 / 22. LP*( 1)Mn 1 2.69 0.11 0.033 90. BD*( 2)Mn 1 - O 2 / 35. RY*( 5)Mn 1 0.53 1.83 0.102 90. BD*( 2)Mn 1 - O 2 / 36. RY*( 6)Mn 1 0.62 1.64 0.104 90. BD*( 2)Mn 1 - O 2 / 38. RY*( 8)Mn 1 1.47 2.42 0.197 90. BD*( 2)Mn 1 - O 2 / 39. RY*( 9)Mn 1 4.33 0.08 0.063 90. BD*( 2)Mn 1 - O 2 / 40. RY*( 10)Mn 1 2.90 0.08 0.051 90. BD*( 2)Mn 1 - O 2 / 41. RY*( 11)Mn 1 3.15 0.08 0.054 90. BD*( 2)Mn 1 - O 2 / 43. RY*( 13)Mn 1 1.29 16.07 0.475 90. BD*( 2)Mn 1 - O 2 / 44. RY*( 14)Mn 1 0.63 0.87 0.077 90. BD*( 2)Mn 1 - O 2 / 49. RY*( 1) O 2 0.57 1.29 0.089 90. BD*( 2)Mn 1 - O 2 / 91. BD*( 1)Mn 1 - O 3 41.60 0.02 0.071 91. BD*( 1)Mn 1 - O 3 / 22. LP*( 1)Mn 1 3.86 0.09 0.036 91. BD*( 1)Mn 1 - O 3 / 32. RY*( 2)Mn 1 1.40 1.68 0.166 91. BD*( 1)Mn 1 - O 3 / 38. RY*( 8)Mn 1 1.34 2.40 0.197 91. BD*( 1)Mn 1 - O 3 / 39. RY*( 9)Mn 1 4.03 0.06 0.056 91. BD*( 1)Mn 1 - O 3 / 40. RY*( 10)Mn 1 4.25 0.06 0.057 91. BD*( 1)Mn 1 - O 3 / 41. RY*( 11)Mn 1 5.82 0.06 0.067 91. BD*( 1)Mn 1 - O 3 / 43. RY*( 13)Mn 1 1.17 16.05 0.476 91. BD*( 1)Mn 1 - O 3 / 44. RY*( 14)Mn 1 0.58 0.85 0.077 91. BD*( 1)Mn 1 - O 3 / 59. RY*( 1) O 3 0.52 1.27 0.089 92. BD*( 1)Mn 1 - O 4 / 31. RY*( 1)Mn 1 0.53 2.20 0.067 92. BD*( 1)Mn 1 - O 4 / 34. RY*( 4)Mn 1 0.53 2.42 0.070 92. BD*( 1)Mn 1 - O 4 / 39. RY*( 9)Mn 1 4.49 0.28 0.069 92. BD*( 1)Mn 1 - O 4 / 41. RY*( 11)Mn 1 3.85 0.28 0.064 92. BD*( 1)Mn 1 - O 4 / 45. RY*( 15)Mn 1 0.96 1.42 0.073 92. BD*( 1)Mn 1 - O 4 / 77. RY*( 9) O 4 0.63 1.98 0.069 92. BD*( 1)Mn 1 - O 4 / 90. BD*( 2)Mn 1 - O 2 28.67 0.19 0.125 92. BD*( 1)Mn 1 - O 4 / 91. BD*( 1)Mn 1 - O 3 16.95 0.21 0.103 92. BD*( 1)Mn 1 - O 4 / 93. BD*( 2)Mn 1 - O 4 14.39 0.02 0.023 92. BD*( 1)Mn 1 - O 4 / 96. BD*( 2)Mn 1 - O 5 0.65 0.16 0.017 93. BD*( 2)Mn 1 - O 4 / 22. LP*( 1)Mn 1 2.95 0.28 0.044 93. BD*( 2)Mn 1 - O 4 / 37. RY*( 7)Mn 1 1.10 2.09 0.096 93. BD*( 2)Mn 1 - O 4 / 39. RY*( 9)Mn 1 0.78 0.26 0.028 93. BD*( 2)Mn 1 - O 4 / 40. RY*( 10)Mn 1 7.73 0.26 0.090 93. BD*( 2)Mn 1 - O 4 / 41. RY*( 11)Mn 1 1.16 0.26 0.035 93. BD*( 2)Mn 1 - O 4 / 46. RY*( 16)Mn 1 0.88 1.40 0.070 93. BD*( 2)Mn 1 - O 4 / 78. RY*( 10) O 4 0.64 1.96 0.071 93. BD*( 2)Mn 1 - O 4 / 90. BD*( 2)Mn 1 - O 2 8.49 0.17 0.066 93. BD*( 2)Mn 1 - O 4 / 91. BD*( 1)Mn 1 - O 3 13.31 0.19 0.089 93. BD*( 2)Mn 1 - O 4 / 94. BD*( 3)Mn 1 - O 4 6.58 0.08 0.036 93. BD*( 2)Mn 1 - O 4 / 96. BD*( 2)Mn 1 - O 5 34.88 0.14 0.117 94. BD*( 3)Mn 1 - O 4 / 22. LP*( 1)Mn 1 49.89 0.20 0.178 94. BD*( 3)Mn 1 - O 4 / 36. RY*( 6)Mn 1 2.05 1.74 0.156 94. BD*( 3)Mn 1 - O 4 / 38. RY*( 8)Mn 1 2.17 2.52 0.194 94. BD*( 3)Mn 1 - O 4 / 39. RY*( 9)Mn 1 0.85 0.18 0.033 94. BD*( 3)Mn 1 - O 4 / 40. RY*( 10)Mn 1 1.54 0.18 0.044 94. BD*( 3)Mn 1 - O 4 / 41. RY*( 11)Mn 1 0.76 0.18 0.031 94. BD*( 3)Mn 1 - O 4 / 43. RY*( 13)Mn 1 1.97 16.17 0.469 94. BD*( 3)Mn 1 - O 4 / 44. RY*( 14)Mn 1 0.87 0.97 0.076 94. BD*( 3)Mn 1 - O 4 / 69. RY*( 1) O 4 0.77 1.39 0.086 94. BD*( 3)Mn 1 - O 4 / 90. BD*( 2)Mn 1 - O 2 26.26 0.10 0.104 94. BD*( 3)Mn 1 - O 4 / 91. BD*( 1)Mn 1 - O 3 18.81 0.12 0.099 94. BD*( 3)Mn 1 - O 4 / 96. BD*( 2)Mn 1 - O 5 75.92 0.06 0.138 95. BD*( 1)Mn 1 - O 5 / 31. RY*( 1)Mn 1 0.52 2.20 0.066 95. BD*( 1)Mn 1 - O 5 / 34. RY*( 4)Mn 1 0.53 2.42 0.070 95. BD*( 1)Mn 1 - O 5 / 39. RY*( 9)Mn 1 4.49 0.28 0.069 95. BD*( 1)Mn 1 - O 5 / 41. RY*( 11)Mn 1 3.86 0.28 0.064 95. BD*( 1)Mn 1 - O 5 / 45. RY*( 15)Mn 1 0.96 1.42 0.073 95. BD*( 1)Mn 1 - O 5 / 87. RY*( 9) O 5 0.63 1.98 0.069 95. BD*( 1)Mn 1 - O 5 / 90. BD*( 2)Mn 1 - O 2 28.74 0.19 0.126 95. BD*( 1)Mn 1 - O 5 / 91. BD*( 1)Mn 1 - O 3 16.91 0.21 0.103 95. BD*( 1)Mn 1 - O 5 / 93. BD*( 2)Mn 1 - O 4 15.32 0.02 0.024 95. BD*( 1)Mn 1 - O 5 / 96. BD*( 2)Mn 1 - O 5 0.66 0.16 0.017 96. BD*( 2)Mn 1 - O 5 / 22. LP*( 1)Mn 1 23.50 0.14 0.107 96. BD*( 2)Mn 1 - O 5 / 32. RY*( 2)Mn 1 0.52 1.73 0.089 96. BD*( 2)Mn 1 - O 5 / 37. RY*( 7)Mn 1 1.02 1.95 0.133 96. BD*( 2)Mn 1 - O 5 / 38. RY*( 8)Mn 1 1.73 2.45 0.196 96. BD*( 2)Mn 1 - O 5 / 39. RY*( 9)Mn 1 1.49 0.12 0.040 96. BD*( 2)Mn 1 - O 5 / 40. RY*( 10)Mn 1 3.88 0.12 0.064 96. BD*( 2)Mn 1 - O 5 / 41. RY*( 11)Mn 1 1.78 0.12 0.043 96. BD*( 2)Mn 1 - O 5 / 43. RY*( 13)Mn 1 1.53 16.11 0.473 96. BD*( 2)Mn 1 - O 5 / 44. RY*( 14)Mn 1 0.72 0.90 0.077 96. BD*( 2)Mn 1 - O 5 / 79. RY*( 1) O 5 0.65 1.33 0.088 96. BD*( 2)Mn 1 - O 5 / 90. BD*( 2)Mn 1 - O 2 37.88 0.03 0.079 96. BD*( 2)Mn 1 - O 5 / 91. BD*( 1)Mn 1 - O 3 15.39 0.05 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (O4Mn) 1. BD ( 1)Mn 1 - O 2 1.92518 -0.14482 93(g),96(g),91(g),90(g) 94(g),40(g),95(g),92(g) 37(g) 2. BD ( 2)Mn 1 - O 2 1.88055 -0.39930 94(g),96(g),95(g),92(g) 91(g),90(g),43(g),93(g) 38(g),31(g) 3. BD ( 1)Mn 1 - O 3 1.86039 -0.39603 94(g),89(g),96(g),90(g) 92(g),95(g),91(g),93(g) 43(g),38(g) 4. BD ( 1)Mn 1 - O 4 1.93935 -0.14991 95(g),90(g),91(g),93(g) 39(g) 5. BD ( 2)Mn 1 - O 4 1.93126 -0.14659 89(g),96(g),91(g),90(g) 40(g),93(g),94(g) 6. BD ( 3)Mn 1 - O 4 1.93095 -0.39798 96(g),90(g),91(g),22(g) 94(g),43(g),38(g),89(g) 7. BD ( 1)Mn 1 - O 5 1.93943 -0.14993 92(g),90(g),91(g),93(g) 39(g) 8. BD ( 2)Mn 1 - O 5 1.89674 -0.39857 94(g),90(g),93(g),91(g) 96(g),89(g),22(g),43(g) 38(g) 9. CR ( 1)Mn 1 2.00000 -228.62318 10. CR ( 2)Mn 1 2.00000 -31.55296 11. CR ( 3)Mn 1 1.99987 -5.64369 94(g),96(g),90(g),91(g) 12. CR ( 4)Mn 1 2.00000 -23.38333 13. CR ( 5)Mn 1 1.99073 -1.99829 94(g),96(g),90(g),91(g) 22(g) 14. CR ( 6)Mn 1 2.00000 -23.38333 15. CR ( 7)Mn 1 1.99073 -1.99829 94(g),96(g),91(g),90(g) 22(g) 16. CR ( 8)Mn 1 2.00000 -23.38333 17. CR ( 9)Mn 1 1.99073 -1.99829 94(g),90(g),96(g),91(g) 18. CR ( 1) O 2 1.99993 -18.73137 95(v),92(v),93(v) 19. CR ( 1) O 3 1.99993 -18.73137 89(v),92(v),95(v),93(v) 20. CR ( 1) O 4 1.99993 -18.73137 22(v) 21. CR ( 1) O 5 1.99993 -18.73137 22(v),93(v),89(v) 22. LP*( 1)Mn 1 0.28313 0.49809 39(g),41(g),94(g),40(g) 96(g),36(g),91(g),90(g) 89(g),93(g),75(v),51(v) 61(v),76(v),35(g),82(v) 23. LP ( 1) O 2 1.91339 -0.73562 95(v),92(v),90(g),93(v) 89(g),22(v),31(v),36(v) 35(v),43(v),94(v),37(v) 32(v),33(v) 24. LP ( 2) O 2 1.60862 -0.08194 22(v),92(v),95(v),93(v) 94(v),96(v),45(v),34(v) 89(g) 25. LP ( 1) O 3 1.91339 -0.73562 91(g),89(v),92(v),95(v) 93(v),32(v),22(v),35(v) 43(v),33(v),94(v) 26. LP ( 2) O 3 1.60862 -0.08194 22(v),95(v),92(v),93(v) 94(v),96(v),45(v),34(v) 89(v) 27. LP ( 3) O 3 1.60862 -0.08194 89(v),92(v),95(v),46(v) 22(v),40(v),31(v),36(v) 28. LP ( 1) O 4 1.91339 -0.73562 22(v),36(v),94(g),89(v) 96(v),43(v),35(v),90(v) 93(g),33(v),91(v) 29. LP ( 1) O 5 1.91339 -0.73562 22(v),93(v),89(v),96(g) 94(v),32(v),37(v),31(v) 43(v),35(v),33(v) 30. LP ( 2) O 5 1.60862 -0.08194 93(v),22(v),94(v),46(v) 37(v),96(g),40(v) 31. RY*( 1)Mn 1 0.00559 2.40042 32. RY*( 2)Mn 1 0.00363 2.09208 33. RY*( 3)Mn 1 0.00359 0.65395 34. RY*( 4)Mn 1 0.00276 2.61710 35. RY*( 5)Mn 1 0.00274 2.22032 36. RY*( 6)Mn 1 0.00236 2.02895 37. RY*( 7)Mn 1 0.00215 2.30989 38. RY*( 8)Mn 1 0.00003 2.81042 39. RY*( 9)Mn 1 0.00002 0.47489 40. RY*( 10)Mn 1 0.00002 0.47489 41. RY*( 11)Mn 1 0.00002 0.47485 42. RY*( 12)Mn 1 0.00001 2.48799 43. RY*( 13)Mn 1 0.00000 16.46300 44. RY*( 14)Mn 1 0.00000 1.26133 45. RY*( 15)Mn 1 0.00000 1.61578 46. RY*( 16)Mn 1 0.00000 1.61578 47. RY*( 17)Mn 1 0.00001 2.48803 48. RY*( 18)Mn 1 0.00001 2.48799 49. RY*( 1) O 2 0.00048 1.68299 50. RY*( 2) O 2 0.00019 1.92982 51. RY*( 3) O 2 0.00011 1.20958 52. RY*( 4) O 2 0.00011 1.21832 53. RY*( 5) O 2 0.00005 2.15355 54. RY*( 6) O 2 0.00004 2.15633 55. RY*( 7) O 2 0.00002 1.87847 56. RY*( 8) O 2 0.00001 3.83075 57. RY*( 9) O 2 0.00001 2.18462 58. RY*( 10) O 2 0.00001 2.18035 59. RY*( 1) O 3 0.00048 1.68299 60. RY*( 2) O 3 0.00019 1.92982 61. RY*( 3) O 3 0.00011 1.20958 62. RY*( 4) O 3 0.00011 1.20958 63. RY*( 5) O 3 0.00004 2.15712 64. RY*( 6) O 3 0.00004 2.15712 65. RY*( 7) O 3 0.00001 3.84028 66. RY*( 8) O 3 0.00002 1.86920 67. RY*( 9) O 3 0.00001 2.18457 68. RY*( 10) O 3 0.00001 2.18457 69. RY*( 1) O 4 0.00048 1.68299 70. RY*( 2) O 4 0.00019 1.92982 71. RY*( 3) O 4 0.00011 1.21832 72. RY*( 4) O 4 0.00011 1.21832 73. RY*( 5) O 4 0.00005 2.15275 74. RY*( 6) O 4 0.00005 2.15275 75. RY*( 7) O 4 0.00001 3.76899 76. RY*( 8) O 4 0.00002 1.94051 77. RY*( 9) O 4 0.00001 2.18013 78. RY*( 10) O 4 0.00001 2.18013 79. RY*( 1) O 5 0.00048 1.68299 80. RY*( 2) O 5 0.00019 1.92982 81. RY*( 3) O 5 0.00011 1.21821 82. RY*( 4) O 5 0.00011 1.20969 83. RY*( 5) O 5 0.00004 2.15600 84. RY*( 6) O 5 0.00005 2.15387 85. RY*( 7) O 5 0.00001 3.76937 86. RY*( 8) O 5 0.00002 1.94012 87. RY*( 9) O 5 0.00001 2.18013 88. RY*( 10) O 5 0.00001 2.18456 89. BD*( 1)Mn 1 - O 2 0.42087 0.19956 93(g),95(g),92(g),96(g) 91(g),40(g),94(g),90(g) 22(g),31(g),46(g),41(g) 58(g),53(g) 90. BD*( 2)Mn 1 - O 2 0.14708 0.39065 91(g),96(g),94(g),95(g) 92(g),39(g),41(g),40(g) 93(g),38(g),43(g),89(g) 22(g),44(g),36(g),49(g) 35(g) 91. BD*( 1)Mn 1 - O 3 0.13157 0.41166 90(g),94(g),96(g),41(g) 40(g),92(g),95(g),39(g) 89(g),93(g),32(g),38(g) 22(g),43(g),44(g),59(g) 92. BD*( 1)Mn 1 - O 4 0.41303 0.19787 95(g),89(g),90(g),91(g) 93(g),39(g),41(g),45(g) 77(g),34(g),31(g) 93. BD*( 2)Mn 1 - O 4 0.39456 0.21693 89(g),96(g),91(g),40(g) 95(g),92(g),90(g),94(g) 22(g),41(g),37(g),46(g) 39(g),78(g) 94. BD*( 3)Mn 1 - O 4 0.23046 0.29356 96(g),22(g),90(g),91(g) 89(g),93(g),38(g),36(g) 43(g),40(g),44(g),39(g) 69(g),41(g) 95. BD*( 1)Mn 1 - O 5 0.41269 0.19809 92(g),89(g),90(g),91(g) 93(g),39(g),41(g),45(g) 87(g),34(g),31(g) 96. BD*( 2)Mn 1 - O 5 0.17588 0.35762 94(g),90(g),93(g),22(g) 91(g),89(g),40(g),41(g) 38(g),43(g),39(g),37(g) 44(g),79(g),32(g) ------------------------------- Total Lewis 55.36365 ( 95.4546%) Valence non-Lewis 2.60927 ( 4.4987%) Rydberg non-Lewis 0.02708 ( 0.0467%) ------------------------------- Total unit 1 58.00000 (100.0000%) Charge unit 1 -1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0026 0.0058 0.0089 4.1749 4.1749 4.1749 Low frequencies --- 378.4040 378.4040 426.3546 Diagonal vibrational polarizability: 6.0520565 6.0520565 6.0520565 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 2 3 E E T2 Frequencies -- 378.4040 378.4040 426.3546 Red. masses -- 15.9949 15.9949 18.9402 Frc consts -- 1.3494 1.3494 2.0285 IR Inten -- 0.0000 0.0000 3.5788 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.22 -0.17 2 8 0.00 -0.36 0.35 0.41 -0.20 -0.21 0.07 -0.40 0.35 3 8 0.00 0.36 0.35 -0.41 0.20 -0.21 0.44 -0.03 -0.06 4 8 0.00 -0.36 -0.35 -0.41 -0.20 0.21 -0.39 0.03 -0.12 5 8 0.00 0.36 -0.35 0.41 0.20 0.21 -0.03 -0.34 0.41 4 5 6 T2 T2 A1 Frequencies -- 426.3546 426.3546 956.8573 Red. masses -- 18.9402 18.9402 15.9949 Frc consts -- 2.0285 2.0285 8.6283 IR Inten -- 3.5788 3.5788 0.0000 Atom AN X Y Z X Y Z X Y Z 1 25 0.20 -0.10 -0.16 0.19 0.14 0.15 0.00 0.00 0.00 2 8 -0.45 0.13 0.24 0.15 0.24 0.22 -0.29 -0.29 -0.29 3 8 -0.11 0.47 0.03 -0.17 -0.08 -0.48 0.29 0.29 -0.29 4 8 -0.24 0.04 0.46 -0.15 -0.48 -0.07 0.29 -0.29 0.29 5 8 0.11 -0.30 -0.19 -0.47 -0.16 -0.18 -0.29 0.29 0.29 7 8 9 T2 T2 T2 Frequencies -- 1018.0023 1018.0023 1018.0023 Red. masses -- 20.6619 20.6619 20.6619 Frc consts -- 12.6159 12.6159 12.6159 IR Inten -- 212.6567 212.6567 212.6567 Atom AN X Y Z X Y Z X Y Z 1 25 0.34 0.05 0.04 -0.07 0.31 0.15 -0.02 -0.15 0.31 2 8 -0.36 -0.33 -0.33 -0.28 -0.32 -0.30 -0.10 -0.08 -0.14 3 8 -0.30 -0.26 0.25 -0.06 -0.10 0.05 0.36 0.37 -0.39 4 8 -0.29 0.24 -0.25 0.17 -0.20 0.15 -0.33 0.35 -0.37 5 8 -0.22 0.17 0.17 0.39 -0.42 -0.40 0.13 -0.11 -0.16 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 25 and mass 54.93805 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 8 and mass 15.99491 Molecular mass: 118.91770 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 387.34330 387.34330 387.34330 X 0.93850 0.33479 -0.08444 Y 0.00739 0.22503 0.97432 Z -0.34520 0.91503 -0.20872 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22361 0.22361 0.22361 Rotational constants (GHZ): 4.65928 4.65928 4.65928 Zero-point vibrational energy 36167.5 (Joules/Mol) 8.64424 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 544.44 544.44 613.43 613.43 613.43 (Kelvin) 1376.70 1464.68 1464.68 1464.68 Zero-point correction= 0.013775 (Hartree/Particle) Thermal correction to Energy= 0.018270 Thermal correction to Enthalpy= 0.019215 Thermal correction to Gibbs Free Energy= -0.012115 Sum of electronic and zero-point Energies= -1451.827069 Sum of electronic and thermal Energies= -1451.822574 Sum of electronic and thermal Enthalpies= -1451.821630 Sum of electronic and thermal Free Energies= -1451.852959 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 11.465 14.733 65.938 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.235 Rotational 0.889 2.981 20.628 Vibrational 9.687 8.772 5.075 Vibration 1 0.749 1.516 1.046 Vibration 2 0.749 1.516 1.046 Vibration 3 0.788 1.413 0.871 Vibration 4 0.788 1.413 0.871 Vibration 5 0.788 1.413 0.871 Q Log10(Q) Ln(Q) Total Bot 0.373630D+06 5.572442 12.831021 Total V=0 0.810417D+12 11.908708 27.420814 Vib (Bot) 0.101931D-05 -5.991693 -13.796382 Vib (Bot) 1 0.478343D+00 -0.320260 -0.737426 Vib (Bot) 2 0.478343D+00 -0.320260 -0.737426 Vib (Bot) 3 0.409831D+00 -0.387396 -0.892011 Vib (Bot) 4 0.409831D+00 -0.387396 -0.892011 Vib (Bot) 5 0.409831D+00 -0.387396 -0.892011 Vib (V=0) 0.221093D+01 0.344574 0.793411 Vib (V=0) 1 0.119196D+01 0.076263 0.175601 Vib (V=0) 2 0.119196D+01 0.076263 0.175601 Vib (V=0) 3 0.114650D+01 0.059374 0.136713 Vib (V=0) 4 0.114650D+01 0.059374 0.136713 Vib (V=0) 5 0.114650D+01 0.059374 0.136713 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.509712D+08 7.707325 17.746772 Rotational 0.719133D+04 3.856809 8.880631 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 0.000000000 0.000000000 0.000000000 2 8 0.000044696 -0.000000001 0.000000000 3 8 -0.000014899 -0.000021070 -0.000036494 4 8 -0.000014898 0.000042140 0.000000000 5 8 -0.000014899 -0.000021070 0.000036494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044696 RMS 0.000023081 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044696 RMS 0.000023891 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 R2 R3 R4 A1 R1 0.46928 R2 0.02831 0.46928 R3 0.02831 0.02831 0.46928 R4 0.02831 0.02831 0.02831 0.46928 A1 0.00050 0.00050 -0.00032 -0.00069 0.04110 A2 0.00079 -0.00020 0.00088 -0.00146 -0.01516 A3 0.00154 -0.00123 -0.00137 0.00106 -0.02608 A4 -0.00020 0.00079 0.00088 -0.00146 -0.01516 A5 -0.00123 0.00154 -0.00137 0.00106 -0.02608 A6 -0.00139 -0.00139 0.00130 0.00148 0.04139 D1 -0.00097 -0.00097 -0.00069 0.00263 -0.03176 D2 0.00080 0.00080 -0.00206 0.00046 0.01840 D3 -0.00105 0.00186 -0.00103 0.00023 0.00920 D4 -0.00186 0.00105 0.00103 -0.00023 -0.00920 A2 A3 A4 A5 A6 A2 0.08061 A3 -0.04719 0.15734 A4 0.00119 0.04067 0.08061 A5 0.04067 -0.07110 -0.04719 0.15734 A6 -0.06011 -0.05364 -0.06011 -0.05364 0.18612 D1 -0.03152 0.03594 -0.03152 0.03594 0.02293 D2 -0.02257 0.02087 -0.02257 0.02087 -0.01500 D3 -0.03301 -0.00570 0.01044 0.02657 -0.00750 D4 -0.01044 -0.02657 0.03301 0.00570 0.00750 D1 D2 D3 D4 D1 0.07751 D2 0.00511 0.04809 D3 0.00255 0.02405 0.04852 D4 -0.00255 -0.02405 0.02447 0.04852 ITU= 0 Eigenvalues --- 0.09732 0.11101 0.17470 0.26976 0.27274 Eigenvalues --- 0.44104 0.44104 0.44106 0.55420 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004311 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.63D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01351 -0.00004 0.00000 -0.00008 -0.00008 3.01343 R2 3.01351 -0.00004 0.00000 -0.00008 -0.00008 3.01343 R3 3.01351 -0.00004 0.00000 -0.00008 -0.00008 3.01343 R4 3.01351 -0.00004 0.00000 -0.00008 -0.00008 3.01343 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000081 0.001800 YES RMS Displacement 0.000043 0.001200 YES Predicted change in Energy=-7.209333D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5947 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5947 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5947 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5947 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -120.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -120.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-232A-010|Freq|RB3LYP|6-31G(d,p)|Mn1O4(1-)|C HL2118|06-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq||mno4- optimisation||-1,1|Mn,-2.3219813833,1.68 73063719,0.|O,-3.9166623984,1.6873259113,-0.0000000132|O,-1.7904118448 ,2.4390397307,1.3020515824|O,-1.7904394669,0.1838201794,0.0000000415|O ,-1.7904118233,2.4390396664,-1.3020516107||Version=EM64W-G09RevD.01|St ate=1-A1|HF=-1451.8408442|RMSD=7.844e-010|RMSF=2.308e-005|ZeroPoint=0. 0137755|Thermal=0.0182703|Dipole=0.,0.,0.|DipoleDeriv=1.7024846,0.,0., 0.,1.7024846,0.,0.,0.,1.7024846,-1.3871575,0.0000131,0.,0.0000131,-0.3 19853,0.,0.,0.,-0.319853,-0.4384465,-0.1677122,-0.2904885,-0.1677122,- 0.5570277,-0.4108022,-0.2904885,-0.4108022,-1.0313893,-0.4384341,0.335 4113,0.,0.3354113,-1.2685764,0.,0.,0.,-0.319853,-0.4384465,-0.1677122, 0.2904886,-0.1677122,-0.5570276,0.4108022,0.2904886,0.4108022,-1.03138 94|Polar=40.741692,0.,40.7416919,0.,0.,40.7416919|PG=TD [O(Mn1),4C3(O1 )]|NImag=0||0.76944873,0.,0.76944873,0.,0.,0.76944873,-0.43669847,0.00 000449,0.,0.46927995,0.00000449,-0.07019404,0.,-0.00000515,0.04879645, 0.,0.,-0.07019404,0.,0.,0.04879645,-0.11091816,-0.05759111,-0.09975160 ,-0.01086084,-0.01472648,-0.02550736,0.09551846,-0.05759111,-0.1516380 6,-0.14106640,-0.01309207,0.00629389,0.00145347,0.06607318,0.14223562, -0.09975160,-0.14106640,-0.31453032,-0.02267648,0.00145343,0.00797151, 0.11444309,0.16184278,0.32911878,-0.11091393,0.11517774,0.,-0.01085981 ,0.02945362,0.,0.01313007,-0.00624507,0.00892862,0.09551360,0.11517774 ,-0.39597858,0.,0.02618480,0.00880981,0.,-0.00461067,-0.01769702,-0.02 089533,-0.13214121,0.42256280,0.,0.,-0.07019404,0.,0.,0.00545457,0.009 87222,-0.02356432,0.00797151,0.,-0.00000001,0.04879645,-0.11091817,-0. 05759111,0.09975160,-0.01086084,-0.01472648,0.02550736,0.01313047,0.01 085508,-0.00094364,0.01313007,-0.00461067,-0.00987222,0.09551846,-0.05 759111,-0.15163805,0.14106639,-0.01309207,0.00629389,-0.00145347,0.010 85508,0.02080557,-0.00133448,-0.00624508,-0.01769702,0.02356432,0.0660 7318,0.14223560,0.09975160,0.14106639,-0.31453033,0.02267648,-0.001453 43,0.00797151,0.00094364,0.00133448,-0.03053148,-0.00892862,0.02089533 ,0.00797151,-0.11444310,-0.16184277,0.32911879||0.,0.,0.,-0.00004470,0 .,0.,0.00001490,0.00002107,0.00003649,0.00001490,-0.00004214,0.,0.0000 1490,0.00002107,-0.00003649|||@ THE DIFFICULTY IN SCIENCE IS OFTEN NOT SO MUCH HOW TO MAKE A DISCOVERY BUT RATHER TO KNOW ONE HAS MADE IT. -- J. D. BERNAL Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 06 14:17:56 2019.