Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g16-c01-avx/g16/l1.exe "/rds/general/user/rzepa/home/run/10069445/Gau-2243342.inp" -scrdir="/rds/general/user/rzepa/home/run/10069445/" Entering Link 1 = /apps/gaussian/g16-c01-avx/g16/l1.exe PID= 2243344. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 8-Nov-2020 ****************************************** %nprocshared=20 Will use up to 20 processors via shared memory. %mem=84600MB %NoSave %Chk=/var/tmp/pbs.2535604.pbs/chk.chk %rwf=/var/tmp/pbs.2535604.pbs/rwf ----------------------------------------------------- # opt freq pop(nboread,savenbos) def2tzvpp m062x freq ----------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=44,7=202,11=2,25=1,30=1,71=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1,40=2,73=1/1,7; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=44,7=202,11=2,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1,40=2,73=1/1,7; 99/9=1/99; ------ FUZHUD ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mn 0. 0. 0.17778 C 0. 1.84737 -0.24303 O 0. 2.95723 -0.42326 C 1.59987 -0.92368 -0.24303 N 0. 0. 1.65175 C -1.59987 -0.92368 -0.24303 O 2.56104 -1.47861 -0.42326 O -2.56104 -1.47861 -0.42326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8947 estimate D2E/DX2 ! ! R2 R(1,4) 1.8947 estimate D2E/DX2 ! ! R3 R(1,5) 1.474 estimate D2E/DX2 ! ! R4 R(1,6) 1.8947 estimate D2E/DX2 ! ! R5 R(2,3) 1.1244 estimate D2E/DX2 ! ! R6 R(4,7) 1.1244 estimate D2E/DX2 ! ! R7 R(6,8) 1.1244 estimate D2E/DX2 ! ! A1 A(2,1,4) 115.2144 estimate D2E/DX2 ! ! A2 A(2,1,5) 102.8325 estimate D2E/DX2 ! ! A3 A(2,1,6) 115.2144 estimate D2E/DX2 ! ! A4 A(4,1,5) 102.8325 estimate D2E/DX2 ! ! A5 A(4,1,6) 115.2144 estimate D2E/DX2 ! ! A6 A(5,1,6) 102.8325 estimate D2E/DX2 ! ! A7 L(1,2,3,7,-1) 181.0911 estimate D2E/DX2 ! ! A8 L(1,4,7,3,-1) 181.0911 estimate D2E/DX2 ! ! A9 L(1,6,8,3,-1) 181.0911 estimate D2E/DX2 ! ! A10 L(1,2,3,7,-2) 185.3764 estimate D2E/DX2 ! ! A11 L(1,4,7,3,-2) 174.6236 estimate D2E/DX2 ! ! A12 L(1,6,8,3,-2) 185.3764 estimate D2E/DX2 ! ! D1 D(2,1,5,4) -120.0 estimate D2E/DX2 ! ! D2 D(2,1,6,4) 137.9175 estimate D2E/DX2 ! ! D3 D(2,1,6,5) -111.0413 estimate D2E/DX2 ! ! D4 D(4,1,6,5) 111.0413 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 33 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 0.000000 0.000000 0.177784 2 6 0 0.000000 1.847365 -0.243029 3 8 0 0.000000 2.957229 -0.423265 4 6 0 1.599865 -0.923683 -0.243029 5 7 0 0.000000 0.000000 1.651749 6 6 0 -1.599865 -0.923683 -0.243029 7 8 0 2.561035 -1.478614 -0.423265 8 8 0 -2.561035 -1.478614 -0.423265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mn 0.000000 2 C 1.894688 0.000000 3 O 3.017691 1.124403 0.000000 4 C 1.894688 3.199731 4.201610 0.000000 5 N 1.473965 2.646307 3.612600 2.646307 0.000000 6 C 1.894688 3.199731 4.201610 3.199731 2.646307 7 O 3.017691 4.201610 5.122070 1.124403 3.612600 8 O 3.017691 4.201610 5.122070 4.201610 3.612600 6 7 8 6 C 0.000000 7 O 4.201610 0.000000 8 O 1.124403 5.122070 0.000000 Stoichiometry C3MnNO3 Framework group C3V[C3(MnN),3SGV(CO)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 0.000000 0.000000 0.157865 2 6 0 0.000000 1.847365 -0.262947 3 8 0 0.000000 2.957229 -0.443183 4 6 0 1.599865 -0.923683 -0.262947 5 7 0 0.000000 0.000000 1.631830 6 6 0 -1.599865 -0.923683 -0.262947 7 8 0 2.561035 -1.478614 -0.443183 8 8 0 -2.561035 -1.478614 -0.443183 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5704022 1.5704022 0.9315818 Standard basis: def2TZVPP (5D, 7F) There are 200 symmetry adapted cartesian basis functions of A' symmetry. There are 132 symmetry adapted cartesian basis functions of A" symmetry. There are 166 symmetry adapted basis functions of A' symmetry. There are 115 symmetry adapted basis functions of A" symmetry. 281 basis functions, 487 primitive gaussians, 332 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 485.2709872983 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 4560 NPrTT= 16323 LenC2= 4323 LenP2D= 11647. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 281 RedAO= T EigKep= 2.74D-04 NBF= 166 115 NBsUse= 281 1.00D-06 EigRej= -1.00D+00 NBFU= 166 115 ExpMin= 3.93D-02 ExpMax= 2.77D+05 ExpMxC= 2.68D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) Virtual (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A2) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1178011547. 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(RM062X) = -1545.60298895 A.U. after 16 cycles NFock= 16 Conv=0.56D-08 -V/T= 2.0020 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) Virtual (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -237.29025 -27.92589 -24.00806 -23.98957 -23.98957 Alpha occ. eigenvalues -- -19.74140 -19.74140 -19.74140 -14.78497 -10.68206 Alpha occ. eigenvalues -- -10.68206 -10.68205 -3.40440 -2.25973 -2.21189 Alpha occ. eigenvalues -- -2.21189 -1.30351 -1.30336 -1.30336 -0.82447 Alpha occ. eigenvalues -- -0.69158 -0.68508 -0.68508 -0.57588 -0.57588 Alpha occ. eigenvalues -- -0.57142 -0.57102 -0.57102 -0.56906 -0.56571 Alpha occ. eigenvalues -- -0.52942 -0.52942 -0.40628 -0.40628 -0.40095 Alpha occ. eigenvalues -- -0.29988 -0.29988 Alpha virt. eigenvalues -- -0.07573 0.00126 0.00126 0.01672 0.02703 Alpha virt. eigenvalues -- 0.02703 0.03106 0.05249 0.05249 0.11301 Alpha virt. eigenvalues -- 0.11550 0.11550 0.17023 0.18032 0.22541 Alpha virt. eigenvalues -- 0.22541 0.23571 0.23571 0.25016 0.27835 Alpha virt. eigenvalues -- 0.28304 0.28304 0.31450 0.31450 0.31669 Alpha virt. eigenvalues -- 0.32053 0.35654 0.36851 0.36851 0.40433 Alpha virt. eigenvalues -- 0.40433 0.48079 0.48755 0.52751 0.52751 Alpha virt. eigenvalues -- 0.54749 0.54749 0.59974 0.59974 0.61415 Alpha virt. eigenvalues -- 0.61415 0.61839 0.63549 0.67965 0.67965 Alpha virt. eigenvalues -- 0.68418 0.68864 0.75034 0.75034 0.75990 Alpha virt. eigenvalues -- 0.79206 0.79344 0.79344 0.81614 0.82839 Alpha virt. eigenvalues -- 0.82839 0.87371 0.87371 0.90921 0.90921 Alpha virt. eigenvalues -- 0.92616 0.95162 1.04075 1.04075 1.05210 Alpha virt. eigenvalues -- 1.08552 1.08552 1.22092 1.28367 1.28367 Alpha virt. eigenvalues -- 1.33828 1.34887 1.34887 1.38298 1.38298 Alpha virt. eigenvalues -- 1.39499 1.44197 1.44197 1.44903 1.45986 Alpha virt. eigenvalues -- 1.45986 1.49795 1.53171 1.54153 1.54153 Alpha virt. eigenvalues -- 1.54968 1.57670 1.57670 1.64505 1.64505 Alpha virt. eigenvalues -- 1.67103 1.71675 1.71675 1.78665 1.92329 Alpha virt. eigenvalues -- 1.93123 1.93123 1.99492 1.99492 2.08161 Alpha virt. eigenvalues -- 2.16920 2.16920 2.23847 2.26464 2.26464 Alpha virt. eigenvalues -- 2.27826 2.33366 2.33366 2.33516 2.33835 Alpha virt. eigenvalues -- 2.50871 2.51047 2.51047 2.60617 2.60617 Alpha virt. eigenvalues -- 2.61725 2.62000 2.63031 2.63031 2.63585 Alpha virt. eigenvalues -- 2.63585 2.66231 2.78147 2.78147 2.78729 Alpha virt. eigenvalues -- 2.80961 2.81260 2.81260 2.87611 2.87611 Alpha virt. eigenvalues -- 2.88625 2.94558 2.94558 2.95934 2.96219 Alpha virt. eigenvalues -- 2.97446 2.97446 3.00516 3.00855 3.00855 Alpha virt. eigenvalues -- 3.02567 3.04034 3.04034 3.05428 3.05428 Alpha virt. eigenvalues -- 3.06098 3.06098 3.10777 3.11002 3.12864 Alpha virt. eigenvalues -- 3.14300 3.14300 3.27197 3.27197 3.36251 Alpha virt. eigenvalues -- 3.43428 3.43428 3.51331 3.55131 3.55131 Alpha virt. eigenvalues -- 3.69631 3.75026 3.75657 3.75657 3.77894 Alpha virt. eigenvalues -- 3.77894 3.80436 3.91145 3.94833 4.01602 Alpha virt. eigenvalues -- 4.01602 4.03035 4.17083 4.17083 4.53317 Alpha virt. eigenvalues -- 4.53317 4.67444 4.68842 4.68842 4.83270 Alpha virt. eigenvalues -- 4.83270 4.97036 5.05742 5.05742 5.08964 Alpha virt. eigenvalues -- 5.08977 5.08977 5.09005 5.09191 5.09191 Alpha virt. eigenvalues -- 5.47885 5.49656 5.49656 5.50832 5.50832 Alpha virt. eigenvalues -- 5.52534 6.04070 6.22341 6.22341 6.23337 Alpha virt. eigenvalues -- 6.23856 6.24031 6.24031 6.24509 6.24509 Alpha virt. eigenvalues -- 6.24666 6.29579 6.29579 6.29773 6.58906 Alpha virt. eigenvalues -- 6.60111 6.60111 6.67542 6.67577 6.67577 Alpha virt. eigenvalues -- 6.68419 6.70230 6.70230 7.02242 7.06972 Alpha virt. eigenvalues -- 7.06972 7.17363 7.25834 7.25834 7.28430 Alpha virt. eigenvalues -- 7.32889 7.32889 7.62682 7.65047 7.65047 Alpha virt. eigenvalues -- 8.35212 8.35212 8.39889 8.50789 8.59629 Alpha virt. eigenvalues -- 8.59629 8.63525 22.77189 23.09990 23.09990 Alpha virt. eigenvalues -- 31.98575 43.90415 43.90415 43.91747 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mn 23.665293 0.289267 -0.038281 0.289267 0.639469 0.289267 2 C 0.289267 4.959983 0.658448 -0.019544 -0.010823 -0.019544 3 O -0.038281 0.658448 7.390509 0.000058 -0.002473 0.000058 4 C 0.289267 -0.019544 0.000058 4.959983 -0.010823 -0.019544 5 N 0.639469 -0.010823 -0.002473 -0.010823 6.743928 -0.010823 6 C 0.289267 -0.019544 0.000058 -0.019544 -0.010823 4.959983 7 O -0.038281 0.000058 0.000017 0.658448 -0.002473 0.000058 8 O -0.038281 0.000058 0.000017 0.000058 -0.002473 0.658448 7 8 1 Mn -0.038281 -0.038281 2 C 0.000058 0.000058 3 O 0.000017 0.000017 4 C 0.658448 0.000058 5 N -0.002473 -0.002473 6 C 0.000058 0.658448 7 O 7.390509 0.000017 8 O 0.000017 7.390509 Mulliken charges: 1 1 Mn -0.057718 2 C 0.142096 3 O -0.008354 4 C 0.142096 5 N -0.343509 6 C 0.142096 7 O -0.008354 8 O -0.008354 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mn -0.057718 2 C 0.142096 3 O -0.008354 4 C 0.142096 5 N -0.343509 6 C 0.142096 7 O -0.008354 8 O -0.008354 Electronic spatial extent (au): = 1179.3716 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -2.4388 Tot= 2.4388 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.9360 YY= -53.9360 ZZ= -54.1001 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0547 YY= 0.0547 ZZ= -0.1094 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -6.5499 ZZZ= -11.8991 XYY= -0.0000 XXY= 6.5499 XXZ= 1.4945 XZZ= 0.0000 YZZ= -0.0000 YYZ= 1.4945 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -652.3873 YYYY= -652.3873 ZZZZ= -182.1506 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 6.1694 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -217.4624 XXZZ= -130.5828 YYZZ= -130.5828 XXYZ= -6.1694 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.852709872983D+02 E-N=-4.631195794573D+03 KE= 1.542473959212D+03 Symmetry A' KE= 1.282894520424D+03 Symmetry A" KE= 2.595794387884D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /BNDIDX / : Print bond indices based on the NAO density matrix Analyzing the SCF density Job title: FUZHUD Storage needed: 238169 in NPA, 316815 in NBO (********** available) GSVD: LWork= 14887 too small for GESVD, short by 111668 words or 111668 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Mn 1 S Cor( 1S) 2.00000 -231.27919 2 Mn 1 S Cor( 2S) 1.99999 -32.59540 3 Mn 1 S Cor( 3S) 1.98238 -4.55757 4 Mn 1 S Val( 4S) 0.40213 0.14491 5 Mn 1 S Ryd( 5S) 0.00044 1.41141 6 Mn 1 S Ryd( 6S) 0.00010 1.87260 7 Mn 1 px Cor( 2p) 2.00000 -23.93603 8 Mn 1 px Cor( 3p) 1.99689 -2.23583 9 Mn 1 px Val( 4p) 0.45222 0.23606 10 Mn 1 px Ryd( 5p) 0.00148 0.84422 11 Mn 1 px Ryd( 6p) 0.00013 2.84603 12 Mn 1 py Cor( 2p) 2.00000 -23.93603 13 Mn 1 py Cor( 3p) 1.99689 -2.23583 14 Mn 1 py Val( 4p) 0.45222 0.23606 15 Mn 1 py Ryd( 5p) 0.00148 0.84422 16 Mn 1 py Ryd( 6p) 0.00013 2.84603 17 Mn 1 pz Cor( 2p) 2.00000 -23.95472 18 Mn 1 pz Cor( 3p) 1.97129 -2.24793 19 Mn 1 pz Val( 4p) 0.22701 0.18243 20 Mn 1 pz Ryd( 5p) 0.00068 0.76086 21 Mn 1 pz Ryd( 6p) 0.00046 2.73511 22 Mn 1 dxy Val( 3d) 1.59239 -0.27015 23 Mn 1 dxy Ryd( 4d) 0.00278 1.05147 24 Mn 1 dxy Ryd( 5d) 0.00006 2.16573 25 Mn 1 dxy Ryd( 6d) 0.00007 2.22488 26 Mn 1 dxz Val( 3d) 1.17792 -0.21035 27 Mn 1 dxz Ryd( 4d) 0.00210 0.80019 28 Mn 1 dxz Ryd( 6d) 0.00025 2.13556 29 Mn 1 dxz Ryd( 5d) 0.00008 2.08856 30 Mn 1 dyz Val( 3d) 1.17792 -0.21035 31 Mn 1 dyz Ryd( 4d) 0.00210 0.80019 32 Mn 1 dyz Ryd( 6d) 0.00025 2.13556 33 Mn 1 dyz Ryd( 5d) 0.00008 2.08856 34 Mn 1 dx2y2 Val( 3d) 1.59239 -0.27015 35 Mn 1 dx2y2 Ryd( 4d) 0.00278 1.05147 36 Mn 1 dx2y2 Ryd( 5d) 0.00006 2.16573 37 Mn 1 dx2y2 Ryd( 6d) 0.00007 2.22488 38 Mn 1 dz2 Val( 3d) 1.16214 -0.29427 39 Mn 1 dz2 Ryd( 4d) 0.00379 0.76885 40 Mn 1 dz2 Ryd( 5d) 0.00003 2.32392 41 Mn 1 dz2 Ryd( 6d) 0.00006 2.38089 42 Mn 1 f(0) Ryd( 4f) 0.00068 2.71500 43 Mn 1 f(0) Ryd( 5f) 0.00004 8.33544 44 Mn 1 f(C1) Ryd( 4f) 0.00140 2.69894 45 Mn 1 f(C1) Ryd( 5f) 0.00002 8.30174 46 Mn 1 f(S1) Ryd( 4f) 0.00140 2.69894 47 Mn 1 f(S1) Ryd( 5f) 0.00002 8.30174 48 Mn 1 f(C2) Ryd( 4f) 0.00013 2.48820 49 Mn 1 f(C2) Ryd( 5f) 0.00001 8.20965 50 Mn 1 f(S2) Ryd( 4f) 0.00013 2.48820 51 Mn 1 f(S2) Ryd( 5f) 0.00001 8.20965 52 Mn 1 f(C3) Ryd( 4f) 0.00000 2.49218 53 Mn 1 f(C3) Ryd( 5f) 0.00000 8.24084 54 Mn 1 f(S3) Ryd( 4f) 0.00014 2.78715 55 Mn 1 f(S3) Ryd( 5f) 0.00001 8.38820 56 Mn 1 g(0) Ryd( 5g) 0.00005 7.28041 57 Mn 1 g(C1) Ryd( 5g) 0.00008 7.30469 58 Mn 1 g(S1) Ryd( 5g) 0.00008 7.30469 59 Mn 1 g(C2) Ryd( 5g) 0.00000 7.15974 60 Mn 1 g(S2) Ryd( 5g) 0.00000 7.15974 61 Mn 1 g(C3) Ryd( 5g) 0.00000 7.12461 62 Mn 1 g(S3) Ryd( 5g) 0.00000 7.16554 63 Mn 1 g(C4) Ryd( 5g) 0.00000 7.20790 64 Mn 1 g(S4) Ryd( 5g) 0.00000 7.20790 65 C 2 S Cor( 1S) 1.99938 -10.53071 66 C 2 S Val( 2S) 1.20607 -0.38863 67 C 2 S Ryd( 3S) 0.03414 1.42686 68 C 2 S Ryd( 4S) 0.00007 1.53246 69 C 2 S Ryd( 5S) 0.00001 21.04135 70 C 2 px Val( 2p) 0.59120 -0.10310 71 C 2 px Ryd( 4p) 0.00114 1.04758 72 C 2 px Ryd( 3p) 0.00010 0.88687 73 C 2 py Val( 2p) 0.81089 0.01597 74 C 2 py Ryd( 4p) 0.01395 1.43388 75 C 2 py Ryd( 3p) 0.00019 1.23895 76 C 2 pz Val( 2p) 0.54115 -0.09622 77 C 2 pz Ryd( 4p) 0.00141 1.04947 78 C 2 pz Ryd( 3p) 0.00016 0.86297 79 C 2 dxy Ryd( 4d) 0.00137 3.40746 80 C 2 dxy Ryd( 3d) 0.00005 2.32556 81 C 2 dxz Ryd( 4d) 0.00005 2.51473 82 C 2 dxz Ryd( 3d) 0.00004 1.54704 83 C 2 dyz Ryd( 4d) 0.00105 3.40499 84 C 2 dyz Ryd( 3d) 0.00010 2.32520 85 C 2 dx2y2 Ryd( 4d) 0.00040 3.17621 86 C 2 dx2y2 Ryd( 3d) 0.00033 2.46647 87 C 2 dz2 Ryd( 4d) 0.00023 2.75391 88 C 2 dz2 Ryd( 3d) 0.00012 1.91385 89 C 2 f(0) Ryd( 4f) 0.00003 2.98780 90 C 2 f(C1) Ryd( 4f) 0.00001 2.70421 91 C 2 f(S1) Ryd( 4f) 0.00009 3.36568 92 C 2 f(C2) Ryd( 4f) 0.00005 3.20912 93 C 2 f(S2) Ryd( 4f) 0.00000 3.05277 94 C 2 f(C3) Ryd( 4f) 0.00014 3.40705 95 C 2 f(S3) Ryd( 4f) 0.00024 3.53200 96 O 3 S Cor( 1S) 1.99974 -19.43100 97 O 3 S Val( 2S) 1.69203 -1.12800 98 O 3 S Ryd( 3S) 0.00097 1.18868 99 O 3 S Ryd( 4S) 0.00001 7.76999 100 O 3 S Ryd( 5S) 0.00000 38.80451 101 O 3 px Val( 2p) 1.55245 -0.40609 102 O 3 px Ryd( 3p) 0.00123 0.66637 103 O 3 px Ryd( 4p) 0.00001 2.82477 104 O 3 py Val( 2p) 1.66917 -0.50418 105 O 3 py Ryd( 3p) 0.00041 0.61800 106 O 3 py Ryd( 4p) 0.00019 4.09765 107 O 3 pz Val( 2p) 1.47496 -0.39763 108 O 3 pz Ryd( 3p) 0.00011 0.66318 109 O 3 pz Ryd( 4p) 0.00002 2.84697 110 O 3 dxy Ryd( 3d) 0.00800 1.65925 111 O 3 dxy Ryd( 4d) 0.00003 6.32511 112 O 3 dxz Ryd( 3d) 0.00019 1.48711 113 O 3 dxz Ryd( 4d) 0.00000 6.10771 114 O 3 dyz Ryd( 3d) 0.00832 1.69623 115 O 3 dyz Ryd( 4d) 0.00000 6.34183 116 O 3 dx2y2 Ryd( 3d) 0.01008 1.98931 117 O 3 dx2y2 Ryd( 4d) 0.00001 6.45163 118 O 3 dz2 Ryd( 3d) 0.00349 1.64348 119 O 3 dz2 Ryd( 4d) 0.00000 6.22107 120 O 3 f(0) Ryd( 4f) 0.00012 5.33303 121 O 3 f(C1) Ryd( 4f) 0.00002 5.11692 122 O 3 f(S1) Ryd( 4f) 0.00018 5.64351 123 O 3 f(C2) Ryd( 4f) 0.00024 5.51133 124 O 3 f(S2) Ryd( 4f) 0.00003 5.34132 125 O 3 f(C3) Ryd( 4f) 0.00037 5.66053 126 O 3 f(S3) Ryd( 4f) 0.00026 5.85998 127 C 4 S Cor( 1S) 1.99938 -10.53071 128 C 4 S Val( 2S) 1.20607 -0.38863 129 C 4 S Ryd( 3S) 0.03414 1.42686 130 C 4 S Ryd( 4S) 0.00007 1.53246 131 C 4 S Ryd( 5S) 0.00001 21.04135 132 C 4 px Val( 2p) 0.75597 -0.01380 133 C 4 px Ryd( 4p) 0.01075 1.33731 134 C 4 px Ryd( 3p) 0.00017 1.15093 135 C 4 py Val( 2p) 0.64612 -0.07333 136 C 4 py Ryd( 4p) 0.00434 1.14415 137 C 4 py Ryd( 3p) 0.00013 0.97489 138 C 4 pz Val( 2p) 0.54115 -0.09622 139 C 4 pz Ryd( 4p) 0.00141 1.04947 140 C 4 pz Ryd( 3p) 0.00016 0.86297 141 C 4 dxy Ryd( 4d) 0.00065 3.23402 142 C 4 dxy Ryd( 3d) 0.00026 2.43124 143 C 4 dxz Ryd( 4d) 0.00080 3.18243 144 C 4 dxz Ryd( 3d) 0.00008 2.13066 145 C 4 dyz Ryd( 4d) 0.00030 2.73730 146 C 4 dyz Ryd( 3d) 0.00005 1.74158 147 C 4 dx2y2 Ryd( 4d) 0.00113 3.34965 148 C 4 dx2y2 Ryd( 3d) 0.00012 2.36079 149 C 4 dz2 Ryd( 4d) 0.00023 2.75391 150 C 4 dz2 Ryd( 3d) 0.00012 1.91385 151 C 4 f(0) Ryd( 4f) 0.00003 2.98780 152 C 4 f(C1) Ryd( 4f) 0.00007 3.20031 153 C 4 f(S1) Ryd( 4f) 0.00003 2.86958 154 C 4 f(C2) Ryd( 4f) 0.00001 3.09186 155 C 4 f(S2) Ryd( 4f) 0.00004 3.17003 156 C 4 f(C3) Ryd( 4f) 0.00014 3.40705 157 C 4 f(S3) Ryd( 4f) 0.00024 3.53200 158 N 5 S Cor( 1S) 1.99972 -14.45106 159 N 5 S Val( 2S) 1.64659 -0.85815 160 N 5 S Ryd( 4S) 0.00021 2.78745 161 N 5 S Ryd( 3S) 0.00001 1.72820 162 N 5 S Ryd( 5S) 0.00000 30.88782 163 N 5 px Val( 2p) 1.07977 -0.17622 164 N 5 px Ryd( 3p) 0.00287 1.07758 165 N 5 px Ryd( 4p) 0.00001 1.94079 166 N 5 py Val( 2p) 1.07977 -0.17622 167 N 5 py Ryd( 3p) 0.00287 1.07758 168 N 5 py Ryd( 4p) 0.00001 1.94079 169 N 5 pz Val( 2p) 1.09221 -0.27699 170 N 5 pz Ryd( 3p) 0.00062 1.08821 171 N 5 pz Ryd( 4p) 0.00007 2.15676 172 N 5 dxy Ryd( 3d) 0.00011 1.77892 173 N 5 dxy Ryd( 4d) 0.00000 4.24248 174 N 5 dxz Ryd( 3d) 0.00229 2.11424 175 N 5 dxz Ryd( 4d) 0.00006 4.63612 176 N 5 dyz Ryd( 3d) 0.00229 2.11424 177 N 5 dyz Ryd( 4d) 0.00006 4.63612 178 N 5 dx2y2 Ryd( 3d) 0.00011 1.77892 179 N 5 dx2y2 Ryd( 4d) 0.00000 4.24248 180 N 5 dz2 Ryd( 3d) 0.00193 2.52706 181 N 5 dz2 Ryd( 4d) 0.00005 4.58325 182 N 5 f(0) Ryd( 4f) 0.00006 4.63169 183 N 5 f(C1) Ryd( 4f) 0.00019 4.43474 184 N 5 f(S1) Ryd( 4f) 0.00019 4.43474 185 N 5 f(C2) Ryd( 4f) 0.00000 4.05774 186 N 5 f(S2) Ryd( 4f) 0.00000 4.05774 187 N 5 f(C3) Ryd( 4f) 0.00000 3.90196 188 N 5 f(S3) Ryd( 4f) 0.00000 3.91270 189 C 6 S Cor( 1S) 1.99938 -10.53071 190 C 6 S Val( 2S) 1.20607 -0.38863 191 C 6 S Ryd( 3S) 0.03414 1.42686 192 C 6 S Ryd( 4S) 0.00007 1.53246 193 C 6 S Ryd( 5S) 0.00001 21.04135 194 C 6 px Val( 2p) 0.75597 -0.01380 195 C 6 px Ryd( 4p) 0.01075 1.33731 196 C 6 px Ryd( 3p) 0.00017 1.15093 197 C 6 py Val( 2p) 0.64612 -0.07333 198 C 6 py Ryd( 4p) 0.00434 1.14415 199 C 6 py Ryd( 3p) 0.00013 0.97489 200 C 6 pz Val( 2p) 0.54115 -0.09622 201 C 6 pz Ryd( 4p) 0.00141 1.04947 202 C 6 pz Ryd( 3p) 0.00016 0.86297 203 C 6 dxy Ryd( 4d) 0.00065 3.23402 204 C 6 dxy Ryd( 3d) 0.00026 2.43124 205 C 6 dxz Ryd( 4d) 0.00080 3.18243 206 C 6 dxz Ryd( 3d) 0.00008 2.13066 207 C 6 dyz Ryd( 4d) 0.00030 2.73730 208 C 6 dyz Ryd( 3d) 0.00005 1.74158 209 C 6 dx2y2 Ryd( 4d) 0.00113 3.34965 210 C 6 dx2y2 Ryd( 3d) 0.00012 2.36079 211 C 6 dz2 Ryd( 4d) 0.00023 2.75391 212 C 6 dz2 Ryd( 3d) 0.00012 1.91385 213 C 6 f(0) Ryd( 4f) 0.00003 2.98780 214 C 6 f(C1) Ryd( 4f) 0.00007 3.20031 215 C 6 f(S1) Ryd( 4f) 0.00003 2.86958 216 C 6 f(C2) Ryd( 4f) 0.00001 3.09186 217 C 6 f(S2) Ryd( 4f) 0.00004 3.17003 218 C 6 f(C3) Ryd( 4f) 0.00014 3.40705 219 C 6 f(S3) Ryd( 4f) 0.00024 3.53200 220 O 7 S Cor( 1S) 1.99974 -19.43100 221 O 7 S Val( 2S) 1.69203 -1.12800 222 O 7 S Ryd( 3S) 0.00097 1.18868 223 O 7 S Ryd( 4S) 0.00001 7.76999 224 O 7 S Ryd( 5S) 0.00000 38.80451 225 O 7 px Val( 2p) 1.63999 -0.47966 226 O 7 px Ryd( 3p) 0.00061 0.63009 227 O 7 px Ryd( 4p) 0.00015 3.77943 228 O 7 py Val( 2p) 1.58163 -0.43061 229 O 7 py Ryd( 3p) 0.00103 0.65428 230 O 7 py Ryd( 4p) 0.00006 3.14299 231 O 7 pz Val( 2p) 1.47496 -0.39763 232 O 7 pz Ryd( 3p) 0.00011 0.66318 233 O 7 pz Ryd( 4p) 0.00002 2.84697 234 O 7 dxy Ryd( 3d) 0.00956 1.90679 235 O 7 dxy Ryd( 4d) 0.00001 6.42000 236 O 7 dxz Ryd( 3d) 0.00629 1.64395 237 O 7 dxz Ryd( 4d) 0.00000 6.28330 238 O 7 dyz Ryd( 3d) 0.00223 1.53939 239 O 7 dyz Ryd( 4d) 0.00000 6.16624 240 O 7 dx2y2 Ryd( 3d) 0.00852 1.74177 241 O 7 dx2y2 Ryd( 4d) 0.00003 6.35674 242 O 7 dz2 Ryd( 3d) 0.00349 1.64348 243 O 7 dz2 Ryd( 4d) 0.00000 6.22107 244 O 7 f(0) Ryd( 4f) 0.00012 5.33303 245 O 7 f(C1) Ryd( 4f) 0.00014 5.51186 246 O 7 f(S1) Ryd( 4f) 0.00006 5.24857 247 O 7 f(C2) Ryd( 4f) 0.00008 5.38383 248 O 7 f(S2) Ryd( 4f) 0.00019 5.46883 249 O 7 f(C3) Ryd( 4f) 0.00037 5.66053 250 O 7 f(S3) Ryd( 4f) 0.00026 5.85998 251 O 8 S Cor( 1S) 1.99974 -19.43100 252 O 8 S Val( 2S) 1.69203 -1.12800 253 O 8 S Ryd( 3S) 0.00097 1.18868 254 O 8 S Ryd( 4S) 0.00001 7.76999 255 O 8 S Ryd( 5S) 0.00000 38.80451 256 O 8 px Val( 2p) 1.63999 -0.47966 257 O 8 px Ryd( 3p) 0.00061 0.63009 258 O 8 px Ryd( 4p) 0.00015 3.77943 259 O 8 py Val( 2p) 1.58163 -0.43061 260 O 8 py Ryd( 3p) 0.00103 0.65428 261 O 8 py Ryd( 4p) 0.00006 3.14299 262 O 8 pz Val( 2p) 1.47496 -0.39763 263 O 8 pz Ryd( 3p) 0.00011 0.66318 264 O 8 pz Ryd( 4p) 0.00002 2.84697 265 O 8 dxy Ryd( 3d) 0.00956 1.90679 266 O 8 dxy Ryd( 4d) 0.00001 6.42000 267 O 8 dxz Ryd( 3d) 0.00629 1.64395 268 O 8 dxz Ryd( 4d) 0.00000 6.28330 269 O 8 dyz Ryd( 3d) 0.00223 1.53939 270 O 8 dyz Ryd( 4d) 0.00000 6.16624 271 O 8 dx2y2 Ryd( 3d) 0.00852 1.74177 272 O 8 dx2y2 Ryd( 4d) 0.00003 6.35674 273 O 8 dz2 Ryd( 3d) 0.00349 1.64348 274 O 8 dz2 Ryd( 4d) 0.00000 6.22107 275 O 8 f(0) Ryd( 4f) 0.00012 5.33303 276 O 8 f(C1) Ryd( 4f) 0.00014 5.51186 277 O 8 f(S1) Ryd( 4f) 0.00006 5.24857 278 O 8 f(C2) Ryd( 4f) 0.00008 5.38383 279 O 8 f(S2) Ryd( 4f) 0.00019 5.46883 280 O 8 f(C3) Ryd( 4f) 0.00037 5.66053 281 O 8 f(S3) Ryd( 4f) 0.00026 5.85998 WARNING: 4 low occupancy (<1.9990e) core orbitals found on Mn 1 WARNING: Population inversion found on atom Mn 1 Population inversion found on atom C 2 Population inversion found on atom C 4 Population inversion found on atom N 5 Population inversion found on atom C 6 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Mn 1 -1.20747 17.94744 8.23634 0.02368 26.20747 C 2 0.79582 1.99938 3.14932 0.05549 5.20418 O 3 -0.42264 1.99974 6.38861 0.03429 8.42264 C 4 0.79582 1.99938 3.14932 0.05549 5.20418 N 5 0.08793 1.99972 4.89833 0.01402 6.91207 C 6 0.79582 1.99938 3.14932 0.05549 5.20418 O 7 -0.42264 1.99974 6.38861 0.03429 8.42264 O 8 -0.42264 1.99974 6.38861 0.03429 8.42264 ======================================================================= * Total * 0.00000 31.94453 41.74843 0.30704 74.00000 Natural Population -------------------------------------------------------- Core 31.94453 ( 99.8267% of 32) Valence 41.74843 ( 99.4010% of 42) Natural Minimal Basis 73.69296 ( 99.5851% of 74) Natural Rydberg Basis 0.30704 ( 0.4149% of 74) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Mn 1 [core]4S( 0.40)3d( 6.70)4p( 1.13)4d( 0.01) C 2 [core]2S( 1.21)2p( 1.94)3S( 0.03)4p( 0.02) O 3 [core]2S( 1.69)2p( 4.70)3d( 0.03) C 4 [core]2S( 1.21)2p( 1.94)3S( 0.03)4p( 0.02) N 5 [core]2S( 1.65)2p( 3.25)3p( 0.01)3d( 0.01) C 6 [core]2S( 1.21)2p( 1.94)3S( 0.03)4p( 0.02) O 7 [core]2S( 1.69)2p( 4.70)3d( 0.03) O 8 [core]2S( 1.69)2p( 4.70)3d( 0.03) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 4 5 6 7 8 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. Mn 0.0000 0.9478 0.0687 0.9478 3.0611 0.9478 0.0687 0.0687 2. C 0.9478 0.0000 2.2342 0.0197 0.0915 0.0197 0.0047 0.0047 3. O 0.0687 2.2342 0.0000 0.0047 0.0242 0.0047 0.0019 0.0019 4. C 0.9478 0.0197 0.0047 0.0000 0.0915 0.0197 2.2342 0.0047 5. N 3.0611 0.0915 0.0242 0.0915 0.0000 0.0915 0.0242 0.0242 6. C 0.9478 0.0197 0.0047 0.0197 0.0915 0.0000 0.0047 2.2342 7. O 0.0687 0.0047 0.0019 2.2342 0.0242 0.0047 0.0000 0.0019 8. O 0.0687 0.0047 0.0019 0.0047 0.0242 2.2342 0.0019 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Mn 6.1106 2. C 3.3224 3. O 2.3403 4. C 3.3224 5. N 3.4082 6. C 3.3224 7. O 2.3403 8. O 2.3403 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 4 5 6 7 8 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. Mn 0.0000 0.9132 -0.0298 0.9132 1.6535 0.9132 -0.0298 -0.0298 2. C 0.9132 0.0000 1.4641 0.0034 0.0757 0.0034 -0.0008 -0.0008 3. O -0.0298 1.4641 0.0000 -0.0008 -0.0025 -0.0008 0.0000 0.0000 4. C 0.9132 0.0034 -0.0008 0.0000 0.0757 0.0034 1.4641 -0.0008 5. N 1.6535 0.0757 -0.0025 0.0757 0.0000 0.0757 -0.0025 -0.0025 6. C 0.9132 0.0034 -0.0008 0.0034 0.0757 0.0000 -0.0008 1.4641 7. O -0.0298 -0.0008 0.0000 1.4641 -0.0025 -0.0008 0.0000 0.0000 8. O -0.0298 -0.0008 0.0000 -0.0008 -0.0025 1.4641 0.0000 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Mn 4.3035 2. C 2.4581 3. O 1.4302 4. C 2.4581 5. N 1.8731 6. C 2.4581 7. O 1.4302 8. O 1.4302 MO bond order: Atom 1 2 3 4 5 6 7 8 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. Mn 0.0000 0.5880 -0.2839 0.7841 3.3105 0.0609 -0.4710 -0.0591 2. C 0.5880 0.0000 1.9384 0.1026 0.2642 -0.0894 -0.0728 0.0239 3. O -0.2839 1.9384 0.0000 -0.0467 -0.3033 0.1227 -0.0181 -0.0491 4. C 0.7841 0.1026 -0.0467 0.0000 0.2334 -0.1214 2.7376 0.0187 5. N 3.3105 0.2642 -0.3033 0.2334 0.0000 -0.6958 -0.3701 0.0956 6. C 0.0609 -0.0894 0.1227 -0.1214 -0.6958 0.0000 0.0963 -0.9324 7. O -0.4710 -0.0728 -0.0181 2.7376 -0.3701 0.0963 0.0000 -0.0075 8. O -0.0591 0.0239 -0.0491 0.0187 0.0956 -0.9324 -0.0075 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Mn 3.9295 2. C 2.7549 3. O 1.3599 4. C 3.7083 5. N 2.5345 6. C -1.5591 7. O 1.8944 8. O -0.9098 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 71.89080 2.10920 16 16 0 5 6 9 0.23 2(2) 1.90 71.89080 2.10920 16 16 0 5 6 9 0.23 3(1) 1.80 72.85621 1.14379 16 16 0 5 0 5 0.09 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 4 low occupancy (<1.9990e) core orbitals found on Mn 1 -------------------------------------------------------- Core 31.94510 ( 99.828% of 32) Valence Lewis 40.91111 ( 97.407% of 42) ================== ============================ Total Lewis 72.85621 ( 98.454% of 74) ----------------------------------------------------- Valence non-Lewis 1.04102 ( 1.407% of 74) Rydberg non-Lewis 0.10277 ( 0.139% of 74) ================== ============================ Total non-Lewis 1.14379 ( 1.546% of 74) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.95628) BD ( 1)Mn 1 - C 2 ( 27.20%) 0.5215*Mn 1 s( 24.54%)p 2.18( 53.55%)d 0.89( 21.90%) f 0.00( 0.01%)g 0.00( 0.00%) 0.0000 0.0000 -0.0009 0.4953 0.0071 -0.0011 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0003 0.6927 0.0030 0.0003 -0.0000 0.0004 -0.2357 -0.0129 -0.0027 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.3215 -0.0233 -0.0043 0.0073 -0.2868 -0.0254 0.0007 0.0030 -0.1777 -0.0230 -0.0001 0.0029 0.0067 0.0013 0.0000 0.0000 -0.0025 -0.0015 0.0042 0.0010 -0.0000 -0.0000 0.0000 -0.0000 -0.0069 -0.0017 0.0005 -0.0000 0.0007 0.0001 -0.0000 -0.0000 0.0002 0.0012 0.0000 ( 72.80%) 0.8532* C 2 s( 66.53%)p 0.50( 33.44%)d 0.00( 0.01%) f 0.00( 0.02%) 0.0001 0.8141 0.0502 0.0015 -0.0006 0.0000 0.0000 0.0000 -0.5730 0.0224 0.0093 0.0736 -0.0035 -0.0051 0.0000 0.0000 0.0000 0.0000 0.0017 -0.0039 0.0022 -0.0099 0.0019 -0.0050 -0.0031 0.0000 0.0056 -0.0042 0.0000 0.0000 0.0104 2. (1.95628) BD ( 1)Mn 1 - C 4 ( 27.20%) 0.5215*Mn 1 s( 24.54%)p 2.18( 53.55%)d 0.89( 21.90%) f 0.00( 0.01%)g 0.00( 0.00%) 0.0000 0.0000 -0.0009 0.4953 0.0071 -0.0011 0.0000 0.0002 0.5999 0.0026 0.0003 -0.0000 -0.0001 -0.3463 -0.0015 -0.0001 -0.0000 0.0004 -0.2357 -0.0129 -0.0027 -0.2483 -0.0220 0.0006 0.0026 -0.2784 -0.0202 -0.0037 0.0063 0.1608 0.0116 0.0021 -0.0037 0.1434 0.0127 -0.0004 -0.0015 -0.1777 -0.0230 -0.0001 0.0029 0.0067 0.0013 -0.0021 -0.0013 0.0012 0.0007 -0.0021 -0.0005 0.0037 0.0009 -0.0000 -0.0000 -0.0069 -0.0017 0.0005 0.0006 -0.0004 -0.0001 0.0001 0.0000 0.0002 -0.0006 -0.0011 ( 72.80%) 0.8532* C 4 s( 66.53%)p 0.50( 33.44%)d 0.00( 0.01%) f 0.00( 0.02%) 0.0001 0.8141 0.0502 0.0015 -0.0006 -0.4962 0.0194 0.0080 0.2865 -0.0112 -0.0046 0.0736 -0.0035 -0.0051 0.0019 -0.0086 0.0015 -0.0034 -0.0008 0.0019 -0.0011 0.0049 0.0019 -0.0050 -0.0031 0.0049 -0.0028 0.0021 -0.0037 -0.0000 0.0104 3. (1.86655) BD ( 1)Mn 1 - N 5 ( 35.16%) 0.5929*Mn 1 s( 25.07%)p 1.15( 28.94%)d 1.83( 45.95%) f 0.00( 0.04%)g 0.00( 0.00%) 0.0000 0.0000 -0.0014 0.5004 -0.0178 0.0034 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0002 0.5371 0.0251 -0.0144 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.6775 0.0227 -0.0025 0.0035 0.0186 0.0054 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0013 -0.0005 0.0032 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0002 0.0000 0.0000 ( 64.84%) 0.8053* N 5 s( 74.06%)p 0.35( 25.81%)d 0.00( 0.12%) f 0.00( 0.00%) 0.0000 0.8606 0.0093 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5081 -0.0022 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0344 0.0014 -0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 4. (1.86819) BD ( 2)Mn 1 - N 5 ( 22.12%) 0.4704*Mn 1 s( 1.40%)p37.90( 53.09%)d32.45( 45.46%) f 0.03( 0.04%)g 0.00( 0.01%) 0.0000 0.0000 -0.0020 0.1133 -0.0340 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0019 0.7277 0.0144 -0.0342 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.6658 0.1065 0.0012 -0.0057 -0.0199 -0.0031 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0038 0.0028 -0.0077 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 ( 77.88%) 0.8825* N 5 s( 25.93%)p 2.85( 73.98%)d 0.00( 0.09%) f 0.00( 0.00%) 0.0003 0.5091 -0.0104 -0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8601 -0.0023 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0298 -0.0043 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 5. (1.89450) BD ( 3)Mn 1 - N 5 ( 43.43%) 0.6590*Mn 1 s( 0.00%)p 1.00( 25.88%)d 2.86( 73.95%) f 0.01( 0.16%)g 0.00( 0.01%) 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.5087 0.0004 0.0089 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.7864 -0.0187 -0.0146 -0.0011 0.3458 0.0288 -0.0017 -0.0019 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0396 -0.0029 -0.0064 0.0025 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0088 0.0011 0.0000 0.0000 0.0000 0.0005 -0.0000 ( 56.57%) 0.7521* N 5 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.21%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0057 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0459 0.0018 0.0035 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0130 -0.0000 0.0000 0.0000 0.0000 6. (1.89450) BD ( 4)Mn 1 - N 5 ( 43.43%) 0.6590*Mn 1 s( 0.00%)p 1.00( 25.88%)d 2.86( 73.95%) f 0.01( 0.16%)g 0.00( 0.01%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0002 0.5087 0.0004 0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.3458 0.0288 -0.0017 -0.0019 0.7864 -0.0187 -0.0146 -0.0011 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0396 -0.0029 -0.0000 -0.0000 0.0000 0.0000 -0.0064 0.0025 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0088 0.0000 0.0000 0.0011 0.0000 -0.0000 0.0000 -0.0005 ( 56.57%) 0.7521* N 5 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.21%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0057 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0035 -0.0002 -0.0459 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0130 0.0000 0.0000 -0.0000 0.0000 0.0000 7. (1.95628) BD ( 1)Mn 1 - C 6 ( 27.20%) 0.5215*Mn 1 s( 24.54%)p 2.18( 53.55%)d 0.89( 21.90%) f 0.00( 0.01%)g 0.00( 0.00%) 0.0000 0.0000 -0.0009 0.4953 0.0071 -0.0011 -0.0000 -0.0002 -0.5999 -0.0026 -0.0003 -0.0000 -0.0001 -0.3463 -0.0015 -0.0001 -0.0000 0.0004 -0.2357 -0.0129 -0.0027 0.2483 0.0220 -0.0006 -0.0026 0.2784 0.0202 0.0037 -0.0063 0.1608 0.0116 0.0021 -0.0037 0.1434 0.0127 -0.0004 -0.0015 -0.1777 -0.0230 -0.0001 0.0029 0.0067 0.0013 0.0021 0.0013 0.0012 0.0007 -0.0021 -0.0005 -0.0037 -0.0009 0.0000 0.0000 -0.0069 -0.0017 0.0005 -0.0006 -0.0004 -0.0001 -0.0001 -0.0000 0.0002 -0.0006 0.0011 ( 72.80%) 0.8532* C 6 s( 66.53%)p 0.50( 33.44%)d 0.00( 0.01%) f 0.00( 0.02%) 0.0001 0.8141 0.0502 0.0015 -0.0006 0.4962 -0.0194 -0.0080 0.2865 -0.0112 -0.0046 0.0736 -0.0035 -0.0051 -0.0019 0.0086 -0.0015 0.0034 -0.0008 0.0019 -0.0011 0.0049 0.0019 -0.0050 -0.0031 -0.0049 -0.0028 0.0021 0.0037 0.0000 0.0104 8. (1.99897) BD ( 1) C 2 - O 3 ( 30.13%) 0.5489* C 2 s( 36.09%)p 1.77( 63.80%)d 0.00( 0.09%) f 0.00( 0.02%) -0.0001 0.5728 -0.1811 -0.0017 0.0018 0.0000 0.0000 0.0000 0.7780 0.0635 -0.0038 -0.1689 -0.0104 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0094 0.0034 -0.0222 0.0124 -0.0112 0.0075 0.0032 0.0000 -0.0076 0.0043 0.0000 0.0000 -0.0115 ( 69.87%) 0.8359* O 3 s( 49.11%)p 1.02( 50.14%)d 0.01( 0.73%) f 0.00( 0.02%) 0.0000 0.7008 -0.0043 0.0020 0.0002 0.0000 0.0000 0.0000 -0.7046 0.0109 0.0050 0.0691 -0.0017 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.0202 -0.0007 -0.0726 -0.0017 -0.0396 -0.0009 -0.0032 0.0000 0.0083 -0.0042 0.0000 0.0000 0.0120 9. (1.99866) BD ( 2) C 2 - O 3 ( 23.72%) 0.4871* C 2 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) f 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 0.0054 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0481 0.0052 -0.0081 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0023 0.0000 0.0000 0.0012 0.0057 0.0000 ( 76.28%) 0.8734* O 3 s( 0.00%)p 1.00( 99.44%)d 0.01( 0.53%) f 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9972 -0.0015 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0719 0.0012 0.0111 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0031 0.0000 0.0000 -0.0040 -0.0153 0.0000 10. (1.99409) BD ( 3) C 2 - O 3 ( 26.15%) 0.5114* C 2 s( 0.16%)p99.99( 99.63%)d 1.31( 0.21%) f 0.02( 0.00%) -0.0001 0.0398 -0.0014 -0.0013 -0.0001 0.0000 0.0000 0.0000 0.1828 0.0072 0.0009 0.9812 -0.0041 0.0071 0.0000 0.0000 0.0000 0.0000 0.0426 0.0043 -0.0079 0.0004 -0.0137 -0.0029 0.0035 0.0000 0.0015 0.0032 0.0000 0.0000 0.0008 ( 73.85%) 0.8593* O 3 s( 0.08%)p99.99( 99.34%)d 6.51( 0.55%) f 0.30( 0.03%) 0.0000 0.0290 -0.0002 -0.0004 0.0001 0.0000 0.0000 0.0000 0.1260 0.0003 0.0005 0.9887 -0.0032 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0713 0.0007 0.0087 -0.0004 0.0178 -0.0001 -0.0082 0.0000 -0.0064 -0.0119 0.0000 0.0000 -0.0021 11. (1.99897) BD ( 1) C 4 - O 7 ( 30.13%) 0.5489* C 4 s( 36.09%)p 1.77( 63.80%)d 0.00( 0.09%) f 0.00( 0.02%) -0.0001 0.5728 -0.1811 -0.0017 0.0018 0.6738 0.0550 -0.0033 -0.3890 -0.0317 0.0019 -0.1689 -0.0104 -0.0000 -0.0192 0.0107 -0.0081 0.0030 0.0047 -0.0017 0.0111 -0.0062 -0.0112 0.0075 0.0032 -0.0066 0.0038 -0.0022 0.0037 -0.0000 -0.0115 ( 69.87%) 0.8359* O 7 s( 49.11%)p 1.02( 50.14%)d 0.01( 0.73%) f 0.00( 0.02%) 0.0000 0.7008 -0.0043 0.0020 0.0002 -0.6102 0.0094 0.0043 0.3523 -0.0054 -0.0025 0.0691 -0.0017 -0.0009 -0.0629 -0.0015 -0.0175 -0.0006 0.0101 0.0003 0.0363 0.0009 -0.0396 -0.0009 -0.0032 0.0072 -0.0042 0.0021 -0.0036 -0.0000 0.0120 12. (1.99866) BD ( 2) C 4 - O 7 ( 23.72%) 0.4871* C 4 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) f 0.00( 0.00%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.4994 0.0027 0.0026 0.8649 0.0047 0.0045 -0.0000 -0.0000 -0.0000 0.0240 0.0026 -0.0040 -0.0009 -0.0070 -0.0015 0.0416 0.0045 -0.0000 0.0000 0.0000 0.0012 0.0020 0.0011 0.0006 -0.0057 -0.0000 ( 76.28%) 0.8734* O 7 s( 0.00%)p 1.00( 99.44%)d 0.01( 0.53%) f 0.00( 0.03%) -0.0000 0.0000 0.0000 -0.0000 0.0000 0.4986 -0.0007 -0.0003 0.8636 -0.0013 -0.0005 -0.0000 -0.0000 -0.0000 -0.0359 0.0006 0.0056 -0.0000 0.0096 -0.0000 -0.0623 0.0010 0.0000 0.0000 -0.0000 -0.0016 -0.0027 -0.0034 -0.0020 0.0153 0.0000 13. (1.99409) BD ( 3) C 4 - O 7 ( 26.15%) 0.5114* C 4 s( 0.16%)p99.99( 99.63%)d 1.31( 0.21%) f 0.02( 0.00%) -0.0001 0.0398 -0.0014 -0.0013 -0.0001 0.1583 0.0063 0.0008 -0.0914 -0.0036 -0.0004 0.9812 -0.0041 0.0071 -0.0069 0.0004 0.0369 0.0037 -0.0213 -0.0022 0.0040 -0.0002 -0.0137 -0.0029 0.0035 0.0013 -0.0008 -0.0016 0.0028 0.0000 0.0008 ( 73.85%) 0.8593* O 7 s( 0.08%)p99.99( 99.34%)d 6.51( 0.55%) f 0.30( 0.03%) 0.0000 0.0290 -0.0002 -0.0004 0.0001 0.1091 0.0002 0.0004 -0.0630 -0.0001 -0.0003 0.9887 -0.0032 -0.0010 0.0076 -0.0004 -0.0618 0.0006 0.0357 -0.0004 -0.0044 0.0002 0.0178 -0.0001 -0.0082 -0.0056 0.0032 0.0059 -0.0103 0.0000 -0.0021 14. (1.99897) BD ( 1) C 6 - O 8 ( 30.13%) 0.5489* C 6 s( 36.09%)p 1.77( 63.80%)d 0.00( 0.09%) f 0.00( 0.02%) -0.0001 0.5728 -0.1811 -0.0017 0.0018 -0.6738 -0.0550 0.0033 -0.3890 -0.0317 0.0019 -0.1689 -0.0104 -0.0000 0.0192 -0.0107 0.0081 -0.0030 0.0047 -0.0017 0.0111 -0.0062 -0.0112 0.0075 0.0032 0.0066 0.0038 -0.0022 -0.0037 0.0000 -0.0115 ( 69.87%) 0.8359* O 8 s( 49.11%)p 1.02( 50.14%)d 0.01( 0.73%) f 0.00( 0.02%) 0.0000 0.7008 -0.0043 0.0020 0.0002 0.6102 -0.0094 -0.0043 0.3523 -0.0054 -0.0025 0.0691 -0.0017 -0.0009 0.0629 0.0015 0.0175 0.0006 0.0101 0.0003 0.0363 0.0009 -0.0396 -0.0009 -0.0032 -0.0072 -0.0042 0.0021 0.0036 0.0000 0.0120 15. (1.99866) BD ( 2) C 6 - O 8 ( 23.72%) 0.4871* C 6 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) f 0.00( 0.00%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.4994 -0.0027 -0.0026 0.8649 0.0047 0.0045 -0.0000 -0.0000 -0.0000 -0.0240 -0.0026 0.0040 0.0009 -0.0070 -0.0015 0.0416 0.0045 0.0000 0.0000 -0.0000 -0.0012 0.0020 0.0011 -0.0006 0.0057 -0.0000 ( 76.28%) 0.8734* O 8 s( 0.00%)p 1.00( 99.44%)d 0.01( 0.53%) f 0.00( 0.03%) -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.4986 0.0007 0.0003 0.8636 -0.0013 -0.0005 -0.0000 0.0000 -0.0000 0.0359 -0.0006 -0.0056 0.0000 0.0096 -0.0000 -0.0623 0.0010 0.0000 0.0000 0.0000 0.0016 -0.0027 -0.0034 0.0020 -0.0153 0.0000 16. (1.99409) BD ( 3) C 6 - O 8 ( 26.15%) 0.5114* C 6 s( 0.16%)p99.99( 99.63%)d 1.31( 0.21%) f 0.02( 0.00%) -0.0001 0.0398 -0.0014 -0.0013 -0.0001 -0.1583 -0.0063 -0.0008 -0.0914 -0.0036 -0.0004 0.9812 -0.0041 0.0071 0.0069 -0.0004 -0.0369 -0.0037 -0.0213 -0.0022 0.0040 -0.0002 -0.0137 -0.0029 0.0035 -0.0013 -0.0008 -0.0016 -0.0028 0.0000 0.0008 ( 73.85%) 0.8593* O 8 s( 0.08%)p99.99( 99.34%)d 6.51( 0.55%) f 0.30( 0.03%) 0.0000 0.0290 -0.0002 -0.0004 0.0001 -0.1091 -0.0002 -0.0004 -0.0630 -0.0001 -0.0003 0.9887 -0.0032 -0.0010 -0.0076 0.0004 0.0618 -0.0006 0.0357 -0.0004 -0.0044 0.0002 0.0178 -0.0001 -0.0082 0.0056 0.0032 0.0059 0.0103 -0.0000 -0.0021 17. (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 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 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. (1.99999) 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 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 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. (1.98252) CR ( 3)Mn 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0000 1.0000 0.0023 -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 0.0015 0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0009 0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -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. (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 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 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 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. (1.99690) CR ( 5)Mn 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 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 -0.0003 0.0000 -0.0000 -0.0000 0.0006 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 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. (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 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 23. (1.99690) CR ( 7)Mn 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 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 0.0000 -0.0000 0.0006 -0.0000 0.0000 -0.0000 -0.0003 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 24. (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 -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 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 25. (1.97170) CR ( 9)Mn 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) -0.0000 -0.0000 0.0000 0.0003 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 -1.0000 -0.0018 -0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0009 -0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 26. (1.99938) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 27. (1.99974) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 28. (1.99938) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 -0.0000 0.0000 0.0001 0.0000 -0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 29. (1.99973) CR ( 1) N 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99938) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0001 -0.0000 0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 31. (1.99974) CR ( 1) O 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0000 0.0003 0.0000 0.0000 -0.0002 -0.0000 -0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 32. (1.99974) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0000 -0.0003 -0.0000 -0.0000 -0.0002 -0.0000 -0.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 33. (1.80007) LP ( 1)Mn 1 s( 0.00%)p 1.00( 2.07%)d47.27( 97.92%) f 0.00( 0.00%)g 0.00( 0.00%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0005 0.1411 -0.0282 0.0005 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.8687 0.0113 0.0033 0.0041 -0.4732 0.0196 -0.0073 0.0027 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0024 -0.0006 -0.0000 -0.0000 0.0000 0.0000 -0.0051 0.0016 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0030 0.0000 0.0000 0.0010 0.0000 -0.0000 0.0000 -0.0002 34. (1.80007) LP ( 2)Mn 1 s( 0.00%)p 1.00( 2.07%)d47.27( 97.92%) f 0.00( 0.00%)g 0.00( 0.00%) 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.1411 -0.0282 0.0005 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.4732 0.0196 -0.0073 0.0027 0.8687 0.0113 0.0033 0.0041 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0024 -0.0006 -0.0051 0.0016 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0030 0.0010 0.0000 0.0000 0.0000 0.0002 -0.0000 35. (1.98108) LP ( 1) O 3 s( 50.69%)p 0.97( 49.15%)d 0.00( 0.16%) f 0.00( 0.00%) -0.0005 0.7119 0.0038 -0.0013 -0.0001 0.0000 0.0000 0.0000 0.6925 0.0074 0.0054 -0.1090 -0.0017 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0106 0.0002 0.0339 0.0003 0.0191 0.0002 0.0012 0.0000 -0.0029 0.0017 0.0000 0.0000 -0.0045 36. (1.98108) LP ( 1) O 7 s( 50.69%)p 0.97( 49.15%)d 0.00( 0.16%) f 0.00( 0.00%) -0.0005 0.7119 0.0038 -0.0013 -0.0001 0.5997 0.0064 0.0047 -0.3462 -0.0037 -0.0027 -0.1090 -0.0017 -0.0009 0.0293 0.0002 0.0092 0.0002 -0.0053 -0.0001 -0.0169 -0.0001 0.0191 0.0002 0.0012 -0.0025 0.0015 -0.0008 0.0014 -0.0000 -0.0045 37. (1.98108) LP ( 1) O 8 s( 50.69%)p 0.97( 49.15%)d 0.00( 0.16%) f 0.00( 0.00%) -0.0005 0.7119 0.0038 -0.0013 -0.0001 -0.5997 -0.0064 -0.0047 -0.3462 -0.0037 -0.0027 -0.1090 -0.0017 -0.0009 -0.0293 -0.0002 -0.0092 -0.0002 -0.0053 -0.0001 -0.0169 -0.0001 0.0191 0.0002 0.0012 0.0025 0.0015 -0.0008 -0.0014 0.0000 -0.0045 38. (0.00136) RY*( 1)Mn 1 s( 0.00%)p 1.00( 0.97%)d99.99( 98.86%) f 0.15( 0.15%)g 0.02( 0.01%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0129 -0.0436 -0.0875 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0084 0.7046 0.0216 0.0795 -0.0277 -0.6887 -0.0181 -0.0992 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0335 -0.0050 -0.0000 -0.0000 0.0000 0.0000 -0.0157 -0.0105 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0119 0.0000 0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0027 39. (0.00136) RY*( 2)Mn 1 s( 0.00%)p 1.00( 0.97%)d99.99( 98.86%) f 0.15( 0.15%)g 0.02( 0.01%) 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0129 -0.0436 -0.0875 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0277 -0.6887 -0.0181 -0.0992 -0.0084 0.7046 0.0216 0.0795 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0335 -0.0050 -0.0157 -0.0105 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0119 0.0001 0.0000 -0.0000 0.0000 0.0027 -0.0000 40. (0.00056) RY*( 3)Mn 1 s( 6.24%)p 1.59( 9.95%)d10.71( 66.86%) f 2.58( 16.07%)g 0.14( 0.88%) 0.0000 -0.0000 0.0000 -0.0156 0.2000 -0.1488 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.1134 -0.2629 0.1324 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0440 -0.8139 -0.0585 -0.0271 0.3737 0.1056 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0939 -0.0334 0.0938 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0022 -0.0000 -0.0000 41. (0.00029) RY*( 4)Mn 1 s( 0.00%)p 1.00( 1.59%)d59.47( 94.58%) f 2.33( 3.71%)g 0.08( 0.13%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0232 0.1235 0.0108 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0346 0.6821 0.0170 0.0944 -0.0186 0.6780 -0.0375 0.0928 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.1788 0.0339 -0.0000 -0.0000 0.0000 0.0000 0.0002 0.0628 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0353 0.0000 0.0000 0.0051 0.0000 -0.0000 0.0000 0.0004 42. (0.00029) RY*( 5)Mn 1 s( 0.00%)p 1.00( 1.59%)d59.47( 94.58%) f 2.33( 3.71%)g 0.08( 0.13%) 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0232 0.1235 0.0108 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0186 0.6780 -0.0375 0.0928 -0.0346 0.6821 0.0170 0.0944 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.1788 0.0339 0.0002 0.0628 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0353 0.0051 0.0000 0.0000 0.0000 -0.0004 -0.0000 43. (0.00016) RY*( 6)Mn 1 s( 65.07%)p 0.13( 8.76%)d 0.19( 12.36%) f 0.21( 13.68%)g 0.00( 0.14%) -0.0000 0.0000 -0.0000 -0.0070 0.6259 0.5088 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0016 0.0289 -0.2945 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0021 0.1586 0.2076 -0.2352 0.2738 0.0494 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.2427 0.0220 0.0285 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0235 -0.0000 -0.0000 44. (0.00011) RY*( 7)Mn 1 s( 0.00%)p 1.00( 62.90%)d 0.57( 35.55%) f 0.02( 1.41%)g 0.00( 0.14%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0025 -0.3197 0.7258 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0121 0.0795 0.5213 -0.2716 -0.0028 -0.0109 0.0580 0.0036 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0135 -0.0202 -0.0000 -0.0000 0.0000 0.0000 0.1162 0.0066 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0252 0.0000 0.0000 0.0036 0.0000 -0.0000 0.0000 -0.0272 45. (0.00011) RY*( 8)Mn 1 s( 0.00%)p 1.00( 62.90%)d 0.57( 35.55%) f 0.02( 1.41%)g 0.00( 0.14%) -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0025 -0.3197 0.7258 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0028 -0.0109 0.0580 0.0036 -0.0121 0.0795 0.5213 -0.2716 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0135 -0.0202 0.1162 0.0066 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0252 0.0036 0.0000 0.0000 0.0000 0.0272 -0.0000 46. (0.00010) RY*( 9)Mn 1 s( 21.39%)p 0.11( 2.38%)d 1.98( 42.36%) f 1.53( 32.73%)g 0.05( 1.14%) 47. (0.00006) RY*(10)Mn 1 s( 64.74%)p 0.05( 3.42%)d 0.20( 13.20%) f 0.28( 18.08%)g 0.01( 0.55%) 48. (0.00005) RY*(11)Mn 1 s( 0.00%)p 1.00( 22.44%)d 1.13( 25.28%) f 2.13( 47.76%)g 0.20( 4.53%) 49. (0.00005) RY*(12)Mn 1 s( 0.00%)p 1.00( 22.44%)d 1.13( 25.28%) f 2.13( 47.76%)g 0.20( 4.53%) 50. (0.00002) RY*(13)Mn 1 s( 9.02%)p 7.64( 68.86%)d 1.90( 17.17%) f 0.53( 4.78%)g 0.02( 0.18%) 51. (0.00000) RY*(14)Mn 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.85%) f 0.54( 0.05%)g 0.06( 0.01%) 52. (0.00000) RY*(15)Mn 1 s( 0.00%)p 1.00( 39.31%)d 0.47( 18.48%) f 1.07( 42.18%)g 0.00( 0.03%) 53. (0.00000) RY*(16)Mn 1 s( 0.00%)p 1.00( 6.68%)d11.20( 74.81%) f 2.77( 18.51%)g 0.00( 0.00%) 54. (0.00000) RY*(17)Mn 1 s( 0.00%)p 1.00( 0.10%)d99.99( 99.84%) f 0.57( 0.06%)g 0.05( 0.00%) 55. (0.00001) RY*(18)Mn 1 s( 0.00%)p 1.00( 33.52%)d 1.98( 66.46%) f 0.00( 0.02%)g 0.00( 0.00%) 56. (0.00000) RY*(19)Mn 1 s( 0.00%)p 1.00( 52.19%)d 0.87( 45.39%) f 0.04( 2.23%)g 0.00( 0.20%) 57. (0.00001) RY*(20)Mn 1 s( 0.00%)p 1.00( 3.63%)d25.61( 93.06%) f 0.91( 3.30%)g 0.00( 0.00%) 58. (0.00000) RY*(21)Mn 1 s( 0.00%)p 1.00( 8.83%)d10.15( 89.61%) f 0.17( 1.46%)g 0.01( 0.10%) 59. (0.00000) RY*(22)Mn 1 s( 14.13%)p 0.36( 5.09%)d 4.90( 69.27%) f 0.80( 11.38%)g 0.01( 0.13%) 60. (0.00000) RY*(23)Mn 1 s( 3.81%)p 3.01( 11.48%)d19.24( 73.31%) f 2.90( 11.05%)g 0.09( 0.35%) 61. (0.00000) RY*(24)Mn 1 s( 10.25%)p 8.44( 86.52%)d 0.25( 2.52%) f 0.07( 0.70%)g 0.00( 0.02%) 62. (0.00000) RY*(25)Mn 1 s( 0.19%)p 0.07( 0.01%)d 4.14( 0.77%) f99.99( 99.03%)g 0.02( 0.00%) 63. (0.00000) RY*(26)Mn 1 s( 0.00%)p 1.00( 39.09%)d 0.06( 2.51%) f 1.49( 58.39%)g 0.00( 0.00%) 64. (0.00000) RY*(27)Mn 1 s( 0.00%)p 1.00( 10.42%)d 0.09( 0.93%) f 8.50( 88.62%)g 0.00( 0.03%) 65. (0.00000) RY*(28)Mn 1 s( 0.00%)p 1.00( 6.47%)d12.98( 83.99%) f 1.37( 8.86%)g 0.11( 0.68%) 66. (0.00000) RY*(29)Mn 1 s( 0.00%)p 1.00( 3.99%)d 1.63( 6.49%) f22.46( 89.53%)g 0.00( 0.00%) 67. (0.00000) RY*(30)Mn 1 s( 0.00%)p 1.00( 5.48%)d 0.96( 5.23%) f16.31( 89.29%)g 0.00( 0.00%) 68. (0.00000) RY*(31)Mn 1 s( 0.00%)p 1.00( 0.18%)d 4.74( 0.87%) f99.99( 98.89%)g 0.26( 0.05%) 69. (0.00000) RY*(32)Mn 1 s( 0.00%)p 1.00( 11.35%)d 0.10( 1.16%) f 7.71( 87.48%)g 0.00( 0.01%) 70. (0.00000) RY*(33)Mn 1 s( 0.00%)p 1.00( 0.25%)d 3.30( 0.83%) f99.99( 98.90%)g 0.12( 0.03%) 71. (0.00000) RY*(34)Mn 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 72. (0.00000) RY*(35)Mn 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 73. (0.00000) RY*(36)Mn 1 s( 4.45%)p 0.50( 2.21%)d 0.13( 0.56%) f20.87( 92.77%)g 0.00( 0.01%) 74. (0.00000) RY*(37)Mn 1 s( 0.54%)p 4.50( 2.43%)d 0.83( 0.45%) f99.99( 96.59%)g 0.00( 0.00%) 75. (0.00000) RY*(38)Mn 1 s( 0.03%)p 3.77( 0.12%)d 3.24( 0.10%) f94.88( 3.02%)g99.99( 96.72%) 76. (0.00000) RY*(39)Mn 1 s( 0.00%)p 1.00( 2.02%)d 0.15( 0.30%) f 1.38( 2.79%)g46.96( 94.89%) 77. (0.00000) RY*(40)Mn 1 s( 0.00%)p 1.00( 0.49%)d 3.01( 1.47%) f 5.26( 2.58%)g99.99( 95.46%) 78. (0.00000) RY*(41)Mn 1 s( 0.00%)p 1.00( 0.03%)d 1.09( 0.03%) f 2.01( 0.05%)g99.99( 99.89%) 79. (0.00000) RY*(42)Mn 1 s( 0.00%)p 1.00( 0.03%)d 0.99( 0.03%) f 1.90( 0.05%)g99.99( 99.89%) 80. (0.00000) RY*(43)Mn 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 0.00( 0.00%)g 1.00(100.00%) 81. (0.00000) RY*(44)Mn 1 s( 0.07%)p 0.17( 0.01%)d 0.38( 0.03%) f 0.28( 0.02%)g99.99( 99.88%) 82. (0.00000) RY*(45)Mn 1 s( 0.00%)p 1.00( 0.10%)d 1.64( 0.17%) f 1.67( 0.18%)g99.99( 99.55%) 83. (0.00000) RY*(46)Mn 1 s( 0.00%)p 1.00( 0.11%)d 1.46( 0.17%) f 1.48( 0.17%)g99.99( 99.55%) 84. (0.01719) RY*( 1) C 2 s( 55.06%)p 0.81( 44.35%)d 0.01( 0.44%) f 0.00( 0.16%) 0.0000 0.0849 0.7369 0.0094 0.0169 0.0000 0.0000 0.0000 0.1593 -0.6398 0.0430 -0.0277 0.0744 -0.0248 0.0000 0.0000 0.0000 0.0000 0.0260 -0.0228 0.0255 -0.0439 0.0065 -0.0231 -0.0039 0.0000 0.0196 -0.0086 0.0000 0.0000 0.0332 85. (0.00608) RY*( 2) C 2 s( 39.93%)p 1.46( 58.34%)d 0.04( 1.64%) f 0.00( 0.09%) 0.0000 0.0001 0.6252 -0.0916 -0.0001 0.0000 0.0000 0.0000 0.0822 0.7227 -0.0363 -0.0223 -0.2262 -0.0366 0.0000 0.0000 0.0000 0.0000 0.0684 -0.0566 0.0793 -0.0385 0.0277 0.0003 0.0219 0.0000 -0.0143 0.0116 0.0000 0.0000 -0.0065 86. (0.00204) RY*( 3) C 2 s( 0.00%)p 1.00( 45.04%)d 1.06( 47.82%) f 0.16( 7.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0386 0.6690 -0.0368 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6589 0.1644 -0.1248 0.0368 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0592 0.0000 0.0000 0.0317 0.2587 0.0000 87. (0.00123) RY*( 4) C 2 s( 1.10%)p77.18( 85.21%)d12.20( 13.47%) f 0.19( 0.21%) 0.0000 0.0037 0.1023 0.0224 0.0081 0.0000 0.0000 0.0000 0.0184 0.2144 0.0521 0.0091 0.8691 0.2183 0.0000 0.0000 0.0000 0.0000 -0.2228 0.1328 0.0011 -0.1600 0.1773 0.1021 -0.0053 0.0000 -0.0311 -0.0326 0.0000 0.0000 0.0084 88. (0.00058) RY*( 5) C 2 s( 0.00%)p 1.00( 57.59%)d 0.64( 36.89%) f 0.10( 5.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0238 -0.6998 -0.2928 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5765 0.0383 -0.0061 0.1872 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0564 0.0000 0.0000 0.0433 0.2238 0.0000 89. (0.00010) RY*( 6) C 2 s( 0.29%)p36.31( 10.45%)d99.99( 84.67%) f15.97( 4.60%) 90. (0.00008) RY*( 7) C 2 s( 6.41%)p 2.39( 15.31%)d11.78( 75.43%) f 0.44( 2.85%) 91. (0.00005) RY*( 8) C 2 s( 6.76%)p 3.57( 24.11%)d 9.92( 67.06%) f 0.30( 2.06%) 92. (0.00002) RY*( 9) C 2 s( 0.00%)p 1.00( 1.54%)d63.02( 97.19%) f 0.82( 1.27%) 93. (0.00002) RY*(10) C 2 s( 0.00%)p 1.00( 90.10%)d 0.09( 7.76%) f 0.02( 2.14%) 94. (0.00001) RY*(11) C 2 s( 78.72%)p 0.01( 1.00%)d 0.11( 8.97%) f 0.14( 11.31%) 95. (0.00000) RY*(12) C 2 s( 0.00%)p 1.00( 0.39%)d99.99( 99.60%) f 0.01( 0.00%) 96. (0.00000) RY*(13) C 2 s( 3.28%)p14.36( 47.12%)d15.12( 49.59%) f 0.00( 0.01%) 97. (0.00000) RY*(14) C 2 s( 90.65%)p 0.00( 0.05%)d 0.10( 9.26%) f 0.00( 0.05%) 98. (0.00000) RY*(15) C 2 s( 0.21%)p 8.19( 1.73%)d99.99( 98.04%) f 0.09( 0.02%) 99. (0.00001) RY*(16) C 2 s( 1.01%)p88.73( 89.86%)d 9.01( 9.12%) f 0.01( 0.01%) 100. (0.00000) RY*(17) C 2 s( 0.43%)p21.76( 9.38%)d99.99( 90.13%) f 0.13( 0.05%) 101. (0.00001) RY*(18) C 2 s( 4.02%)p 3.78( 15.18%)d20.11( 80.80%) f 0.00( 0.01%) 102. (0.00000) RY*(19) C 2 s( 0.00%)p 1.00( 4.93%)d19.23( 94.87%) f 0.04( 0.19%) 103. (0.00000) RY*(20) C 2 s( 1.51%)p 0.17( 0.25%)d 0.50( 0.76%) f64.41( 97.48%) 104. (0.00000) RY*(21) C 2 s( 0.00%)p 1.00( 0.02%)d50.09( 1.02%) f99.99( 98.96%) 105. (0.00000) RY*(22) C 2 s( 4.72%)p 0.07( 0.33%)d 1.48( 7.01%) f18.61( 87.94%) 106. (0.00000) RY*(23) C 2 s( 0.93%)p 0.20( 0.18%)d 3.32( 3.08%) f99.99( 95.81%) 107. (0.00000) RY*(24) C 2 s( 0.00%)p 1.00( 0.24%)d 4.02( 0.96%) f99.99( 98.80%) 108. (0.00000) RY*(25) C 2 s( 0.00%)p 1.00( 0.38%)d36.08( 13.64%) f99.99( 85.98%) 109. (0.00000) RY*(26) C 2 s( 2.18%)p 0.13( 0.29%)d 0.11( 0.23%) f44.72( 97.30%) 110. (0.00130) RY*( 1) O 3 s( 0.00%)p 1.00( 97.03%)d 0.03( 2.88%) f 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0070 0.9806 -0.0927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0867 0.1436 -0.0068 -0.0244 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0068 0.0000 0.0000 -0.0084 -0.0293 0.0000 111. (0.00126) RY*( 2) O 3 s( 70.53%)p 0.13( 9.03%)d 0.29( 20.29%) f 0.00( 0.15%) 0.0000 0.0138 0.8395 0.0194 0.0024 0.0000 0.0000 0.0000 -0.0449 -0.0770 0.2702 0.0093 0.0759 -0.0594 0.0000 0.0000 0.0000 0.0000 0.1474 0.0103 0.3701 0.0064 0.2098 -0.0007 0.0118 0.0000 -0.0204 0.0149 0.0000 0.0000 -0.0266 112. (0.00019) RY*( 3) O 3 s( 9.37%)p 6.83( 64.00%)d 2.79( 26.11%) f 0.06( 0.53%) -0.0000 -0.0271 0.2992 0.0586 0.0012 0.0000 0.0000 0.0000 0.0469 0.7871 0.1114 -0.0007 0.0471 -0.0604 0.0000 0.0000 0.0000 0.0000 -0.0554 0.0127 -0.4305 -0.0253 -0.2680 -0.0097 -0.0151 0.0000 0.0382 -0.0200 0.0000 0.0000 0.0563 113. (0.00012) RY*( 4) O 3 s( 3.15%)p21.03( 66.17%)d 9.31( 29.31%) f 0.44( 1.38%) 0.0000 -0.0068 0.1675 0.0568 -0.0121 -0.0000 -0.0000 -0.0000 0.0078 -0.0535 0.0281 -0.0394 -0.7847 0.2018 -0.0000 -0.0000 -0.0000 -0.0000 -0.4743 -0.0886 -0.1260 0.0871 0.1915 0.0120 -0.0152 -0.0000 0.0505 -0.0277 -0.0000 -0.0000 0.1010 114. (0.00001) RY*( 5) O 3 s( 0.00%)p 1.00( 8.53%)d10.72( 91.44%) f 0.00( 0.03%) 115. (0.00000) RY*( 6) O 3 s( 99.98%)p 0.00( 0.01%)d 0.00( 0.00%) f 0.00( 0.00%) 116. (0.00001) RY*( 7) O 3 s( 9.64%)p 9.37( 90.31%)d 0.01( 0.05%) f 0.00( 0.00%) 117. (0.00000) RY*( 8) O 3 s( 99.43%)p 0.00( 0.46%)d 0.00( 0.10%) f 0.00( 0.01%) 118. (0.00000) RY*( 9) O 3 s( 0.24%)p99.99( 98.25%)d 6.22( 1.47%) f 0.19( 0.05%) 119. (0.00000) RY*(10) O 3 s( 0.00%)p 1.00( 92.80%)d 0.08( 7.20%) f 0.00( 0.00%) 120. (0.00000) RY*(11) O 3 s( 0.00%)p 1.00( 1.99%)d49.13( 98.01%) 121. (0.00000) RY*(12) O 3 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 122. (0.00000) RY*(13) O 3 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 123. (0.00001) RY*(14) O 3 s( 0.38%)p76.51( 28.91%)d99.99( 70.71%) f 0.01( 0.00%) 124. (0.00000) RY*(15) O 3 s( 0.00%)p 1.00( 0.59%)d99.99( 99.40%) f 0.02( 0.01%) 125. (0.00001) RY*(16) O 3 s( 5.71%)p 5.67( 32.36%)d10.84( 61.91%) f 0.00( 0.02%) 126. (0.00000) RY*(17) O 3 s( 0.02%)p33.51( 0.58%)d99.99( 99.40%) f 0.33( 0.01%) 127. (0.00000) RY*(18) O 3 s( 1.66%)p 5.54( 9.20%)d53.69( 89.14%) f 0.00( 0.00%) 128. (0.00000) RY*(19) O 3 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) f 0.00( 0.00%) 129. (0.00000) RY*(20) O 3 s( 0.00%)p 1.00( 0.04%)d 0.78( 0.03%) f99.99( 99.93%) 130. (0.00000) RY*(21) O 3 s( 0.00%)p 0.00( 0.01%)d 0.00( 0.00%) f 1.00( 99.99%) 131. (0.00000) RY*(22) O 3 s( 0.00%)p 1.00( 0.33%)d 0.47( 0.15%) f99.99( 99.52%) 132. (0.00000) RY*(23) O 3 s( 0.00%)p 1.00( 0.09%)d 0.70( 0.06%) f99.99( 99.85%) 133. (0.00000) RY*(24) O 3 s( 0.00%)p 0.00( 0.01%)d 0.00( 0.01%) f 1.00( 99.99%) 134. (0.00000) RY*(25) O 3 s( 0.00%)p 1.00( 0.11%)d 0.16( 0.02%) f99.99( 99.87%) 135. (0.00000) RY*(26) O 3 s( 0.01%)p 1.00( 1.05%)d 0.43( 0.45%) f94.09( 98.50%) 136. (0.01719) RY*( 1) C 4 s( 55.06%)p 0.81( 44.35%)d 0.01( 0.44%) f 0.00( 0.16%) 0.0000 0.0849 0.7369 0.0094 0.0169 0.1379 -0.5541 0.0372 -0.0796 0.3199 -0.0215 -0.0277 0.0744 -0.0248 0.0221 -0.0380 0.0225 -0.0198 -0.0130 0.0114 -0.0127 0.0219 0.0065 -0.0231 -0.0039 0.0169 -0.0098 0.0043 -0.0075 0.0000 0.0332 137. (0.00608) RY*( 2) C 4 s( 39.93%)p 1.46( 58.34%)d 0.04( 1.64%) f 0.00( 0.09%) 0.0000 0.0001 0.6252 -0.0916 -0.0001 0.0712 0.6259 -0.0314 -0.0411 -0.3614 0.0181 -0.0223 -0.2262 -0.0366 0.0686 -0.0333 0.0592 -0.0490 -0.0342 0.0283 -0.0396 0.0192 0.0277 0.0003 0.0219 -0.0124 0.0072 -0.0058 0.0100 0.0000 -0.0065 138. (0.00204) RY*( 3) C 4 s( 0.00%)p 1.00( 45.04%)d 1.06( 47.82%) f 0.16( 7.14%) -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0193 0.3345 -0.0184 -0.0334 0.5794 -0.0319 -0.0000 -0.0000 0.0000 0.3295 0.0822 -0.0624 0.0184 -0.1081 0.0319 0.5707 0.1424 -0.0000 -0.0000 -0.0000 0.0296 0.0513 0.0274 0.0158 -0.2587 0.0000 139. (0.00123) RY*( 4) C 4 s( 1.10%)p77.18( 85.21%)d12.20( 13.47%) f 0.19( 0.21%) 0.0000 0.0037 0.1023 0.0224 0.0081 0.0160 0.1857 0.0451 -0.0092 -0.1072 -0.0260 0.0091 0.8691 0.2183 0.0010 -0.1385 -0.1929 0.1150 0.1114 -0.0664 -0.0006 0.0800 0.1773 0.1021 -0.0053 -0.0270 0.0156 0.0163 -0.0282 0.0000 0.0084 140. (0.00058) RY*( 5) C 4 s( 0.00%)p 1.00( 57.59%)d 0.64( 36.89%) f 0.10( 5.51%) -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.3499 -0.1464 -0.0206 -0.6060 -0.2536 -0.0000 0.0000 -0.0000 0.2883 0.0192 -0.0030 0.0936 -0.0053 0.1621 0.4993 0.0332 -0.0000 -0.0000 0.0000 0.0282 0.0489 0.0375 0.0217 -0.2238 -0.0000 141. (0.00010) RY*( 6) C 4 s( 0.29%)p36.31( 10.45%)d99.99( 84.67%) f15.97( 4.60%) 142. (0.00008) RY*( 7) C 4 s( 6.41%)p 2.39( 15.31%)d11.78( 75.43%) f 0.44( 2.85%) 143. (0.00005) RY*( 8) C 4 s( 6.76%)p 3.57( 24.11%)d 9.92( 67.06%) f 0.30( 2.06%) 144. (0.00003) RY*( 9) C 4 s( 0.00%)p 1.00( 44.51%)d 1.21( 54.03%) f 0.03( 1.47%) 145. (0.00001) RY*(10) C 4 s( 82.09%)p 0.02( 1.36%)d 0.12( 9.72%) f 0.08( 6.84%) 146. (0.00000) RY*(11) C 4 s( 0.42%)p17.51( 7.36%)d99.99( 91.90%) f 0.75( 0.32%) 147. (0.00000) RY*(12) C 4 s( 89.28%)p 0.08( 7.05%)d 0.04( 3.24%) f 0.00( 0.43%) 148. (0.00000) RY*(13) C 4 s( 0.15%)p49.61( 7.45%)d99.99( 92.22%) f 1.18( 0.18%) 149. (0.00001) RY*(14) C 4 s( 0.12%)p99.99( 19.55%)d99.99( 80.26%) f 0.65( 0.08%) 150. (0.00001) RY*(15) C 4 s( 0.20%)p76.30( 15.43%)d99.99( 84.32%) f 0.25( 0.05%) 151. (0.00001) RY*(16) C 4 s( 6.68%)p 8.82( 58.90%)d 4.92( 32.87%) f 0.23( 1.54%) 152. (0.00000) RY*(17) C 4 s( 0.94%)p 8.37( 7.88%)d96.46( 90.79%) f 0.41( 0.39%) 153. (0.00000) RY*(18) C 4 s( 0.01%)p 1.00( 2.99%)d32.39( 96.91%) f 0.03( 0.09%) 154. (0.00001) RY*(19) C 4 s( 0.93%)p95.42( 88.52%)d11.26( 10.45%) f 0.11( 0.10%) 155. (0.00000) RY*(20) C 4 s( 0.98%)p 0.25( 0.25%)d 0.68( 0.67%) f99.64( 98.10%) 156. (0.00000) RY*(21) C 4 s( 2.78%)p 0.23( 0.64%)d 1.98( 5.50%) f32.77( 91.08%) 157. (0.00000) RY*(22) C 4 s( 1.16%)p 0.19( 0.22%)d 2.08( 2.42%) f83.04( 96.20%) 158. (0.00000) RY*(23) C 4 s( 0.06%)p 5.84( 0.37%)d25.01( 1.60%) f99.99( 97.96%) 159. (0.00000) RY*(24) C 4 s( 0.31%)p 0.39( 0.12%)d 9.03( 2.78%) f99.99( 96.79%) 160. (0.00000) RY*(25) C 4 s( 0.01%)p 1.00( 0.09%)d99.99( 12.11%) f99.99( 87.79%) 161. (0.00000) RY*(26) C 4 s( 1.55%)p 0.17( 0.26%)d 0.16( 0.25%) f63.14( 97.94%) 162. (0.00302) RY*( 1) N 5 s( 0.00%)p 1.00( 95.53%)d 0.05( 4.34%) f 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0098 0.9773 -0.0092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1374 0.0110 0.0965 0.1230 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0348 0.0000 0.0000 -0.0004 0.0000 0.0000 163. (0.00302) RY*( 2) N 5 s( 0.00%)p 1.00( 95.53%)d 0.05( 4.34%) f 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0098 0.9773 -0.0092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0965 0.1230 0.1374 0.0110 0.0000 0.0000 0.0000 0.0000 -0.0348 -0.0004 0.0000 0.0000 0.0000 164. (0.00076) RY*( 3) N 5 s( 7.03%)p11.34( 79.72%)d 1.76( 12.35%) f 0.13( 0.91%) -0.0000 -0.0036 0.2626 -0.0309 -0.0180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0199 0.8860 0.1088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3421 0.0805 -0.0950 0.0000 0.0000 0.0000 0.0000 0.0000 0.0072 165. (0.00005) RY*( 4) N 5 s( 0.00%)p 1.00( 1.27%)d76.78( 97.17%) f 1.24( 1.57%) 166. (0.00005) RY*( 5) N 5 s( 0.00%)p 1.00( 1.27%)d76.78( 97.17%) f 1.24( 1.57%) 167. (0.00006) RY*( 6) N 5 s( 5.12%)p 3.99( 20.43%)d 9.92( 50.75%) f 4.63( 23.71%) 168. (0.00002) RY*( 7) N 5 s( 86.37%)p 0.05( 3.91%)d 0.11( 9.30%) f 0.00( 0.42%) 169. (0.00001) RY*( 8) N 5 s( 97.55%)p 0.01( 0.57%)d 0.02( 1.48%) f 0.00( 0.40%) 170. (0.00002) RY*( 9) N 5 s( 0.93%)p48.27( 45.03%)d57.70( 53.82%) f 0.23( 0.22%) 171. (0.00001) RY*(10) N 5 s( 0.00%)p 1.00( 98.16%)d 0.01( 1.43%) f 0.00( 0.42%) 172. (0.00001) RY*(11) N 5 s( 0.00%)p 1.00( 98.57%)d 0.01( 1.02%) f 0.00( 0.41%) 173. (0.00001) RY*(12) N 5 s( 0.00%)p 1.00( 0.62%)d99.99( 99.32%) f 0.09( 0.06%) 174. (0.00000) RY*(13) N 5 s( 0.00%)p 1.00( 2.56%)d38.05( 97.35%) f 0.03( 0.09%) 175. (0.00001) RY*(14) N 5 s( 0.00%)p 1.00( 0.61%)d99.99( 99.33%) f 0.11( 0.07%) 176. (0.00000) RY*(15) N 5 s( 0.00%)p 1.00( 2.60%)d37.41( 97.32%) f 0.03( 0.08%) 177. (0.00000) RY*(16) N 5 s( 99.63%)p 0.00( 0.04%)d 0.00( 0.26%) f 0.00( 0.07%) 178. (0.00000) RY*(17) N 5 s( 0.00%)p 1.00( 1.44%)d68.30( 98.53%) f 0.02( 0.03%) 179. (0.00000) RY*(18) N 5 s( 3.06%)p15.21( 46.57%)d16.40( 50.22%) f 0.05( 0.14%) 180. (0.00000) RY*(19) N 5 s( 0.00%)p 1.00( 1.06%)d92.90( 98.90%) f 0.04( 0.04%) 181. (0.00000) RY*(20) N 5 s( 0.27%)p14.39( 3.89%)d79.75( 21.57%) f99.99( 74.27%) 182. (0.00000) RY*(21) N 5 s( 0.00%)p 1.00( 0.19%)d 2.22( 0.43%) f99.99( 99.38%) 183. (0.00000) RY*(22) N 5 s( 0.00%)p 1.00( 0.19%)d 2.22( 0.43%) f99.99( 99.38%) 184. (0.00000) RY*(23) N 5 s( 0.00%)p 1.00( 0.42%)d 2.96( 1.25%) f99.99( 98.33%) 185. (0.00000) RY*(24) N 5 s( 0.00%)p 1.00( 0.42%)d 2.98( 1.25%) f99.99( 98.32%) 186. (0.00000) RY*(25) N 5 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 187. (0.00000) RY*(26) N 5 s( 0.05%)p 1.11( 0.05%)d 0.70( 0.03%) f99.99( 99.87%) 188. (0.01719) RY*( 1) C 6 s( 55.06%)p 0.81( 44.35%)d 0.01( 0.44%) f 0.00( 0.16%) 0.0000 0.0849 0.7369 0.0094 0.0169 -0.1379 0.5541 -0.0372 -0.0796 0.3199 -0.0215 -0.0277 0.0744 -0.0248 -0.0221 0.0380 -0.0225 0.0198 -0.0130 0.0114 -0.0127 0.0219 0.0065 -0.0231 -0.0039 -0.0169 -0.0098 0.0043 0.0075 -0.0000 0.0332 189. (0.00608) RY*( 2) C 6 s( 39.93%)p 1.46( 58.34%)d 0.04( 1.64%) f 0.00( 0.09%) 0.0000 0.0001 0.6252 -0.0916 -0.0001 -0.0712 -0.6259 0.0314 -0.0411 -0.3614 0.0181 -0.0223 -0.2262 -0.0366 -0.0686 0.0333 -0.0592 0.0490 -0.0342 0.0283 -0.0396 0.0192 0.0277 0.0003 0.0219 0.0124 0.0072 -0.0058 -0.0100 -0.0000 -0.0065 190. (0.00204) RY*( 3) C 6 s( 0.00%)p 1.00( 45.04%)d 1.06( 47.82%) f 0.16( 7.14%) -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0193 -0.3345 0.0184 -0.0334 0.5794 -0.0319 -0.0000 -0.0000 0.0000 -0.3295 -0.0822 0.0624 -0.0184 -0.1081 0.0319 0.5707 0.1424 0.0000 0.0000 -0.0000 -0.0296 0.0513 0.0274 -0.0158 0.2587 0.0000 191. (0.00123) RY*( 4) C 6 s( 1.10%)p77.18( 85.21%)d12.20( 13.47%) f 0.19( 0.21%) 0.0000 0.0037 0.1023 0.0224 0.0081 -0.0160 -0.1857 -0.0451 -0.0092 -0.1072 -0.0260 0.0091 0.8691 0.2183 -0.0010 0.1385 0.1929 -0.1150 0.1114 -0.0664 -0.0006 0.0800 0.1773 0.1021 -0.0053 0.0270 0.0156 0.0163 0.0282 -0.0000 0.0084 192. (0.00058) RY*( 5) C 6 s( 0.00%)p 1.00( 57.59%)d 0.64( 36.89%) f 0.10( 5.51%) -0.0000 0.0000 0.0000 0.0000 0.0000 0.0119 0.3499 0.1464 -0.0206 -0.6060 -0.2536 0.0000 -0.0000 -0.0000 -0.2883 -0.0192 0.0030 -0.0936 -0.0053 0.1621 0.4993 0.0332 -0.0000 -0.0000 -0.0000 -0.0282 0.0489 0.0375 -0.0217 0.2238 -0.0000 193. (0.00010) RY*( 6) C 6 s( 0.29%)p36.31( 10.45%)d99.99( 84.67%) f15.97( 4.60%) 194. (0.00008) RY*( 7) C 6 s( 6.41%)p 2.39( 15.31%)d11.78( 75.43%) f 0.44( 2.85%) 195. (0.00005) RY*( 8) C 6 s( 6.76%)p 3.57( 24.11%)d 9.92( 67.06%) f 0.30( 2.06%) 196. (0.00003) RY*( 9) C 6 s( 0.00%)p 1.00( 44.51%)d 1.21( 54.03%) f 0.03( 1.47%) 197. (0.00001) RY*(10) C 6 s( 82.09%)p 0.02( 1.36%)d 0.12( 9.72%) f 0.08( 6.84%) 198. (0.00000) RY*(11) C 6 s( 0.42%)p17.51( 7.36%)d99.99( 91.90%) f 0.75( 0.32%) 199. (0.00000) RY*(12) C 6 s( 89.28%)p 0.08( 7.05%)d 0.04( 3.24%) f 0.00( 0.43%) 200. (0.00000) RY*(13) C 6 s( 0.15%)p49.61( 7.45%)d99.99( 92.22%) f 1.18( 0.18%) 201. (0.00001) RY*(14) C 6 s( 0.12%)p99.99( 19.55%)d99.99( 80.26%) f 0.65( 0.08%) 202. (0.00001) RY*(15) C 6 s( 0.20%)p76.30( 15.43%)d99.99( 84.32%) f 0.25( 0.05%) 203. (0.00001) RY*(16) C 6 s( 6.68%)p 8.82( 58.90%)d 4.92( 32.87%) f 0.23( 1.54%) 204. (0.00000) RY*(17) C 6 s( 0.94%)p 8.37( 7.88%)d96.46( 90.79%) f 0.41( 0.39%) 205. (0.00000) RY*(18) C 6 s( 0.01%)p 1.00( 2.99%)d32.39( 96.91%) f 0.03( 0.09%) 206. (0.00001) RY*(19) C 6 s( 0.93%)p95.42( 88.52%)d11.26( 10.45%) f 0.11( 0.10%) 207. (0.00000) RY*(20) C 6 s( 0.98%)p 0.25( 0.25%)d 0.68( 0.67%) f99.64( 98.10%) 208. (0.00000) RY*(21) C 6 s( 2.78%)p 0.23( 0.64%)d 1.98( 5.50%) f32.77( 91.08%) 209. (0.00000) RY*(22) C 6 s( 1.16%)p 0.19( 0.22%)d 2.08( 2.42%) f83.04( 96.20%) 210. (0.00000) RY*(23) C 6 s( 0.06%)p 5.84( 0.37%)d25.01( 1.60%) f99.99( 97.96%) 211. (0.00000) RY*(24) C 6 s( 0.31%)p 0.39( 0.12%)d 9.03( 2.78%) f99.99( 96.79%) 212. (0.00000) RY*(25) C 6 s( 0.01%)p 1.00( 0.09%)d99.99( 12.11%) f99.99( 87.79%) 213. (0.00000) RY*(26) C 6 s( 1.55%)p 0.17( 0.26%)d 0.16( 0.25%) f63.14( 97.94%) 214. (0.00130) RY*( 1) O 7 s( 0.00%)p 1.00( 97.03%)d 0.03( 2.88%) f 0.00( 0.10%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0035 0.4903 -0.0464 0.0061 0.8492 -0.0803 -0.0000 -0.0000 0.0000 0.0433 0.0718 -0.0034 -0.0122 -0.0059 -0.0211 0.0751 0.1243 -0.0000 0.0000 -0.0000 -0.0034 -0.0059 -0.0073 -0.0042 0.0293 0.0000 215. (0.00126) RY*( 2) O 7 s( 70.53%)p 0.13( 9.03%)d 0.29( 20.29%) f 0.00( 0.15%) 0.0000 0.0138 0.8395 0.0194 0.0024 -0.0389 -0.0667 0.2340 0.0225 0.0385 -0.1351 0.0093 0.0759 -0.0594 0.3205 0.0056 0.1276 0.0089 -0.0737 -0.0051 -0.1851 -0.0032 0.2098 -0.0007 0.0118 -0.0176 0.0102 -0.0074 0.0129 0.0000 -0.0266 216. (0.00019) RY*( 3) O 7 s( 9.37%)p 6.83( 64.00%)d 2.79( 26.11%) f 0.06( 0.53%) -0.0000 -0.0271 0.2992 0.0586 0.0012 0.0406 0.6816 0.0964 -0.0235 -0.3935 -0.0557 -0.0007 0.0471 -0.0604 -0.3728 -0.0219 -0.0479 0.0110 0.0277 -0.0063 0.2152 0.0127 -0.2680 -0.0097 -0.0151 0.0331 -0.0191 0.0100 -0.0174 0.0000 0.0563 217. (0.00012) RY*( 4) O 7 s( 3.15%)p21.03( 66.17%)d 9.31( 29.31%) f 0.44( 1.38%) -0.0000 -0.0068 0.1675 0.0568 -0.0121 0.0067 -0.0464 0.0243 -0.0039 0.0268 -0.0140 -0.0394 -0.7847 0.2018 -0.1091 0.0754 -0.4107 -0.0768 0.2371 0.0443 0.0630 -0.0435 0.1915 0.0120 -0.0152 0.0437 -0.0253 0.0138 -0.0240 -0.0000 0.1010 218. (0.00001) RY*( 5) O 7 s( 7.23%)p12.83( 92.76%)d 0.00( 0.02%) f 0.00( 0.00%) 219. (0.00001) RY*( 6) O 7 s( 0.91%)p 7.68( 6.99%)d99.94( 91.01%) f 1.20( 1.09%) 220. (0.00000) RY*( 7) O 7 s( 2.20%)p44.53( 97.80%)d 0.00( 0.01%) f 0.00( 0.00%) 221. (0.00000) RY*( 8) O 7 s( 99.42%)p 0.00( 0.47%)d 0.00( 0.10%) f 0.00( 0.01%) 222. (0.00000) RY*( 9) O 7 s( 0.33%)p99.99( 97.86%)d 5.44( 1.77%) f 0.12( 0.04%) 223. (0.00001) RY*(10) O 7 s( 5.06%)p 5.56( 28.10%)d13.22( 66.82%) f 0.00( 0.02%) 224. (0.00000) RY*(11) O 7 s( 0.02%)p45.51( 0.93%)d99.99( 99.04%) f 0.17( 0.00%) 225. (0.00001) RY*(12) O 7 s( 0.23%)p99.12( 22.47%)d99.99( 77.30%) f 0.01( 0.00%) 226. (0.00000) RY*(13) O 7 s( 0.00%)p 1.00( 0.44%)d99.99( 99.55%) f 0.01( 0.01%) 227. (0.00000) RY*(14) O 7 s( 0.06%)p98.48( 5.45%)d99.99( 94.50%) f 0.01( 0.00%) 228. (0.00000) RY*(15) O 7 s( 0.00%)p 1.00( 0.20%)d99.99( 99.80%) f 0.01( 0.00%) 229. (0.00000) RY*(16) O 7 s( 99.98%)p 0.00( 0.01%)d 0.00( 0.01%) f 0.00( 0.00%) 230. (0.00000) RY*(17) O 7 s( 0.00%)p 1.00( 1.68%)d58.65( 98.32%) f 0.00( 0.00%) 231. (0.00000) RY*(18) O 7 s( 1.62%)p 5.60( 9.07%)d55.08( 89.31%) f 0.00( 0.00%) 232. (0.00000) RY*(19) O 7 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) f 0.01( 0.00%) 233. (0.00000) RY*(20) O 7 s( 0.00%)p 1.00( 0.02%)d10.50( 0.22%) f99.99( 99.76%) 234. (0.00000) RY*(21) O 7 s( 0.01%)p11.73( 0.12%)d70.30( 0.73%) f99.99( 99.14%) 235. (0.00000) RY*(22) O 7 s( 0.00%)p 1.00( 0.04%)d 3.80( 0.17%) f99.99( 99.78%) 236. (0.00000) RY*(23) O 7 s( 0.00%)p 1.00( 0.02%)d 2.23( 0.05%) f99.99( 99.92%) 237. (0.00000) RY*(24) O 7 s( 0.00%)p 1.00( 0.04%)d 7.19( 0.31%) f99.99( 99.65%) 238. (0.00000) RY*(25) O 7 s( 0.00%)p 1.00( 0.11%)d 0.21( 0.02%) f99.99( 99.86%) 239. (0.00000) RY*(26) O 7 s( 0.00%)p 1.00( 1.07%)d 0.41( 0.44%) f92.09( 98.48%) 240. (0.00130) RY*( 1) O 8 s( 0.00%)p 1.00( 97.03%)d 0.03( 2.88%) f 0.00( 0.10%) -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0035 -0.4903 0.0464 0.0061 0.8492 -0.0803 -0.0000 -0.0000 0.0000 -0.0433 -0.0718 0.0034 0.0122 -0.0059 -0.0211 0.0751 0.1243 -0.0000 0.0000 -0.0000 0.0034 -0.0059 -0.0073 0.0042 -0.0293 0.0000 241. (0.00126) RY*( 2) O 8 s( 70.53%)p 0.13( 9.03%)d 0.29( 20.29%) f 0.00( 0.15%) -0.0000 0.0138 0.8395 0.0194 0.0024 0.0389 0.0667 -0.2340 0.0225 0.0385 -0.1351 0.0093 0.0759 -0.0594 -0.3205 -0.0056 -0.1276 -0.0089 -0.0737 -0.0051 -0.1851 -0.0032 0.2098 -0.0007 0.0118 0.0176 0.0102 -0.0074 -0.0129 0.0000 -0.0266 242. (0.00019) RY*( 3) O 8 s( 9.37%)p 6.83( 64.00%)d 2.79( 26.11%) f 0.06( 0.53%) 0.0000 -0.0271 0.2992 0.0586 0.0012 -0.0406 -0.6816 -0.0964 -0.0235 -0.3935 -0.0557 -0.0007 0.0471 -0.0604 0.3728 0.0219 0.0479 -0.0110 0.0277 -0.0063 0.2152 0.0127 -0.2680 -0.0097 -0.0151 -0.0331 -0.0191 0.0100 0.0174 -0.0000 0.0563 243. (0.00012) RY*( 4) O 8 s( 3.15%)p21.03( 66.17%)d 9.31( 29.31%) f 0.44( 1.38%) 0.0000 -0.0068 0.1675 0.0568 -0.0121 -0.0067 0.0464 -0.0243 -0.0039 0.0268 -0.0140 -0.0394 -0.7847 0.2018 0.1091 -0.0754 0.4107 0.0768 0.2371 0.0443 0.0630 -0.0435 0.1915 0.0120 -0.0152 -0.0437 -0.0253 0.0138 0.0240 0.0000 0.1010 244. (0.00001) RY*( 5) O 8 s( 7.23%)p12.83( 92.76%)d 0.00( 0.02%) f 0.00( 0.00%) 245. (0.00001) RY*( 6) O 8 s( 0.91%)p 7.68( 6.99%)d99.94( 91.01%) f 1.20( 1.09%) 246. (0.00000) RY*( 7) O 8 s( 2.20%)p44.53( 97.80%)d 0.00( 0.01%) f 0.00( 0.00%) 247. (0.00000) RY*( 8) O 8 s( 99.42%)p 0.00( 0.47%)d 0.00( 0.10%) f 0.00( 0.01%) 248. (0.00000) RY*( 9) O 8 s( 0.33%)p99.99( 97.86%)d 5.44( 1.77%) f 0.12( 0.04%) 249. (0.00001) RY*(10) O 8 s( 5.06%)p 5.56( 28.10%)d13.22( 66.82%) f 0.00( 0.02%) 250. (0.00000) RY*(11) O 8 s( 0.02%)p45.51( 0.93%)d99.99( 99.04%) f 0.17( 0.00%) 251. (0.00001) RY*(12) O 8 s( 0.23%)p99.12( 22.47%)d99.99( 77.30%) f 0.01( 0.00%) 252. (0.00000) RY*(13) O 8 s( 0.00%)p 1.00( 0.44%)d99.99( 99.55%) f 0.01( 0.01%) 253. (0.00000) RY*(14) O 8 s( 0.06%)p98.48( 5.45%)d99.99( 94.50%) f 0.01( 0.00%) 254. (0.00000) RY*(15) O 8 s( 0.00%)p 1.00( 0.20%)d99.99( 99.80%) f 0.01( 0.00%) 255. (0.00000) RY*(16) O 8 s( 99.98%)p 0.00( 0.01%)d 0.00( 0.01%) f 0.00( 0.00%) 256. (0.00000) RY*(17) O 8 s( 0.00%)p 1.00( 1.68%)d58.65( 98.32%) f 0.00( 0.00%) 257. (0.00000) RY*(18) O 8 s( 1.62%)p 5.60( 9.07%)d55.08( 89.31%) f 0.00( 0.00%) 258. (0.00000) RY*(19) O 8 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) f 0.01( 0.00%) 259. (0.00000) RY*(20) O 8 s( 0.00%)p 1.00( 0.02%)d10.50( 0.22%) f99.99( 99.76%) 260. (0.00000) RY*(21) O 8 s( 0.01%)p11.73( 0.12%)d70.30( 0.73%) f99.99( 99.14%) 261. (0.00000) RY*(22) O 8 s( 0.00%)p 1.00( 0.04%)d 3.80( 0.17%) f99.99( 99.78%) 262. (0.00000) RY*(23) O 8 s( 0.00%)p 1.00( 0.02%)d 2.23( 0.05%) f99.99( 99.92%) 263. (0.00000) RY*(24) O 8 s( 0.00%)p 1.00( 0.04%)d 7.19( 0.31%) f99.99( 99.65%) 264. (0.00000) RY*(25) O 8 s( 0.00%)p 1.00( 0.11%)d 0.21( 0.02%) f99.99( 99.86%) 265. (0.00000) RY*(26) O 8 s( 0.00%)p 1.00( 1.07%)d 0.41( 0.44%) f92.09( 98.48%) 266. (0.05433) BD*( 1)Mn 1 - C 2 ( 72.80%) 0.8532*Mn 1 s( 24.54%)p 2.18( 53.55%)d 0.89( 21.90%) f 0.00( 0.01%)g 0.00( 0.00%) 0.0000 0.0000 -0.0009 0.4953 0.0071 -0.0011 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0003 0.6927 0.0030 0.0003 -0.0000 0.0004 -0.2357 -0.0129 -0.0027 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.3215 -0.0233 -0.0043 0.0073 -0.2868 -0.0254 0.0007 0.0030 -0.1777 -0.0230 -0.0001 0.0029 0.0067 0.0013 0.0000 0.0000 -0.0025 -0.0015 0.0042 0.0010 -0.0000 -0.0000 0.0000 -0.0000 -0.0069 -0.0017 0.0005 -0.0000 0.0007 0.0001 -0.0000 -0.0000 0.0002 0.0012 0.0000 ( 27.20%) -0.5215* C 2 s( 66.53%)p 0.50( 33.44%)d 0.00( 0.01%) f 0.00( 0.02%) 0.0001 0.8141 0.0502 0.0015 -0.0006 0.0000 0.0000 0.0000 -0.5730 0.0224 0.0093 0.0736 -0.0035 -0.0051 0.0000 0.0000 0.0000 0.0000 0.0017 -0.0039 0.0022 -0.0099 0.0019 -0.0050 -0.0031 0.0000 0.0056 -0.0042 0.0000 0.0000 0.0104 267. (0.05433) BD*( 1)Mn 1 - C 4 ( 72.80%) 0.8532*Mn 1 s( 24.54%)p 2.18( 53.55%)d 0.89( 21.90%) f 0.00( 0.01%)g 0.00( 0.00%) 0.0000 0.0000 -0.0009 0.4953 0.0071 -0.0011 0.0000 0.0002 0.5999 0.0026 0.0003 -0.0000 -0.0001 -0.3463 -0.0015 -0.0001 -0.0000 0.0004 -0.2357 -0.0129 -0.0027 -0.2483 -0.0220 0.0006 0.0026 -0.2784 -0.0202 -0.0037 0.0063 0.1608 0.0116 0.0021 -0.0037 0.1434 0.0127 -0.0004 -0.0015 -0.1777 -0.0230 -0.0001 0.0029 0.0067 0.0013 -0.0021 -0.0013 0.0012 0.0007 -0.0021 -0.0005 0.0037 0.0009 -0.0000 -0.0000 -0.0069 -0.0017 0.0005 0.0006 -0.0004 -0.0001 0.0001 0.0000 0.0002 -0.0006 -0.0011 ( 27.20%) -0.5215* C 4 s( 66.53%)p 0.50( 33.44%)d 0.00( 0.01%) f 0.00( 0.02%) 0.0001 0.8141 0.0502 0.0015 -0.0006 -0.4962 0.0194 0.0080 0.2865 -0.0112 -0.0046 0.0736 -0.0035 -0.0051 0.0019 -0.0086 0.0015 -0.0034 -0.0008 0.0019 -0.0011 0.0049 0.0019 -0.0050 -0.0031 0.0049 -0.0028 0.0021 -0.0037 -0.0000 0.0104 268. (0.11751) BD*( 1)Mn 1 - N 5 ( 64.84%) 0.8053*Mn 1 s( 25.07%)p 1.15( 28.94%)d 1.83( 45.95%) f 0.00( 0.04%)g 0.00( 0.00%) 0.0000 0.0000 -0.0014 0.5004 -0.0178 0.0034 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0002 0.5371 0.0251 -0.0144 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.6775 0.0227 -0.0025 0.0035 0.0186 0.0054 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0013 -0.0005 0.0032 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0002 0.0000 0.0000 ( 35.16%) -0.5929* N 5 s( 74.06%)p 0.35( 25.81%)d 0.00( 0.12%) f 0.00( 0.00%) 0.0000 0.8606 0.0093 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5081 -0.0022 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0344 0.0014 -0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 269. (0.15532) BD*( 2)Mn 1 - N 5 ( 77.88%) 0.8825*Mn 1 s( 1.40%)p37.90( 53.09%)d32.45( 45.46%) f 0.03( 0.04%)g 0.00( 0.01%) 0.0000 0.0000 -0.0020 0.1133 -0.0340 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0019 0.7277 0.0144 -0.0342 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.6658 0.1065 0.0012 -0.0057 -0.0199 -0.0031 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0038 0.0028 -0.0077 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 ( 22.12%) -0.4704* N 5 s( 25.93%)p 2.85( 73.98%)d 0.00( 0.09%) f 0.00( 0.00%) 0.0003 0.5091 -0.0104 -0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8601 -0.0023 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0298 -0.0043 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 270. (0.02422) BD*( 3)Mn 1 - N 5 ( 56.57%) 0.7521*Mn 1 s( 0.00%)p 1.00( 25.88%)d 2.86( 73.95%) f 0.01( 0.16%)g 0.00( 0.01%) 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.5087 0.0004 0.0089 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.7864 -0.0187 -0.0146 -0.0011 0.3458 0.0288 -0.0017 -0.0019 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0396 -0.0029 -0.0064 0.0025 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0088 0.0011 0.0000 0.0000 0.0000 0.0005 -0.0000 ( 43.43%) -0.6590* N 5 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.21%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0057 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0459 0.0018 0.0035 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0130 -0.0000 0.0000 0.0000 0.0000 271. (0.02422) BD*( 4)Mn 1 - N 5 ( 56.57%) 0.7521*Mn 1 s( 0.00%)p 1.00( 25.88%)d 2.86( 73.95%) f 0.01( 0.16%)g 0.00( 0.01%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0002 0.5087 0.0004 0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.3458 0.0288 -0.0017 -0.0019 0.7864 -0.0187 -0.0146 -0.0011 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0396 -0.0029 -0.0000 -0.0000 0.0000 0.0000 -0.0064 0.0025 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0088 0.0000 0.0000 0.0011 0.0000 -0.0000 0.0000 -0.0005 ( 43.43%) -0.6590* N 5 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.21%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0057 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0035 -0.0002 -0.0459 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0130 0.0000 0.0000 -0.0000 0.0000 0.0000 272. (0.05433) BD*( 1)Mn 1 - C 6 ( 72.80%) 0.8532*Mn 1 s( 24.54%)p 2.18( 53.55%)d 0.89( 21.90%) f 0.00( 0.01%)g 0.00( 0.00%) 0.0000 0.0000 -0.0009 0.4953 0.0071 -0.0011 -0.0000 -0.0002 -0.5999 -0.0026 -0.0003 -0.0000 -0.0001 -0.3463 -0.0015 -0.0001 -0.0000 0.0004 -0.2357 -0.0129 -0.0027 0.2483 0.0220 -0.0006 -0.0026 0.2784 0.0202 0.0037 -0.0063 0.1608 0.0116 0.0021 -0.0037 0.1434 0.0127 -0.0004 -0.0015 -0.1777 -0.0230 -0.0001 0.0029 0.0067 0.0013 0.0021 0.0013 0.0012 0.0007 -0.0021 -0.0005 -0.0037 -0.0009 0.0000 0.0000 -0.0069 -0.0017 0.0005 -0.0006 -0.0004 -0.0001 -0.0001 -0.0000 0.0002 -0.0006 0.0011 ( 27.20%) -0.5215* C 6 s( 66.53%)p 0.50( 33.44%)d 0.00( 0.01%) f 0.00( 0.02%) 0.0001 0.8141 0.0502 0.0015 -0.0006 0.4962 -0.0194 -0.0080 0.2865 -0.0112 -0.0046 0.0736 -0.0035 -0.0051 -0.0019 0.0086 -0.0015 0.0034 -0.0008 0.0019 -0.0011 0.0049 0.0019 -0.0050 -0.0031 -0.0049 -0.0028 0.0021 0.0037 0.0000 0.0104 273. (0.00766) BD*( 1) C 2 - O 3 ( 69.87%) 0.8359* C 2 s( 36.09%)p 1.77( 63.80%)d 0.00( 0.09%) f 0.00( 0.02%) -0.0001 0.5728 -0.1811 -0.0017 0.0018 0.0000 0.0000 0.0000 0.7780 0.0635 -0.0038 -0.1689 -0.0104 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0094 0.0034 -0.0222 0.0124 -0.0112 0.0075 0.0032 0.0000 -0.0076 0.0043 0.0000 0.0000 -0.0115 ( 30.13%) -0.5489* O 3 s( 49.11%)p 1.02( 50.14%)d 0.01( 0.73%) f 0.00( 0.02%) 0.0000 0.7008 -0.0043 0.0020 0.0002 0.0000 0.0000 0.0000 -0.7046 0.0109 0.0050 0.0691 -0.0017 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.0202 -0.0007 -0.0726 -0.0017 -0.0396 -0.0009 -0.0032 0.0000 0.0083 -0.0042 0.0000 0.0000 0.0120 274. (0.15379) BD*( 2) C 2 - O 3 ( 76.28%) 0.8734* C 2 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) f 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 0.0054 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0481 0.0052 -0.0081 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0023 0.0000 0.0000 0.0012 0.0057 0.0000 ( 23.72%) -0.4871* O 3 s( 0.00%)p 1.00( 99.44%)d 0.01( 0.53%) f 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9972 -0.0015 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0719 0.0012 0.0111 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0031 0.0000 0.0000 -0.0040 -0.0153 0.0000 275. (0.02414) BD*( 3) C 2 - O 3 ( 73.85%) 0.8593* C 2 s( 0.16%)p99.99( 99.63%)d 1.31( 0.21%) f 0.02( 0.00%) -0.0001 0.0398 -0.0014 -0.0013 -0.0001 0.0000 0.0000 0.0000 0.1828 0.0072 0.0009 0.9812 -0.0041 0.0071 0.0000 0.0000 0.0000 0.0000 0.0426 0.0043 -0.0079 0.0004 -0.0137 -0.0029 0.0035 0.0000 0.0015 0.0032 0.0000 0.0000 0.0008 ( 26.15%) -0.5114* O 3 s( 0.08%)p99.99( 99.34%)d 6.51( 0.55%) f 0.30( 0.03%) 0.0000 0.0290 -0.0002 -0.0004 0.0001 0.0000 0.0000 0.0000 0.1260 0.0003 0.0005 0.9887 -0.0032 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0713 0.0007 0.0087 -0.0004 0.0178 -0.0001 -0.0082 0.0000 -0.0064 -0.0119 0.0000 0.0000 -0.0021 276. (0.00766) BD*( 1) C 4 - O 7 ( 69.87%) 0.8359* C 4 s( 36.09%)p 1.77( 63.80%)d 0.00( 0.09%) f 0.00( 0.02%) -0.0001 0.5728 -0.1811 -0.0017 0.0018 0.6738 0.0550 -0.0033 -0.3890 -0.0317 0.0019 -0.1689 -0.0104 -0.0000 -0.0192 0.0107 -0.0081 0.0030 0.0047 -0.0017 0.0111 -0.0062 -0.0112 0.0075 0.0032 -0.0066 0.0038 -0.0022 0.0037 -0.0000 -0.0115 ( 30.13%) -0.5489* O 7 s( 49.11%)p 1.02( 50.14%)d 0.01( 0.73%) f 0.00( 0.02%) 0.0000 0.7008 -0.0043 0.0020 0.0002 -0.6102 0.0094 0.0043 0.3523 -0.0054 -0.0025 0.0691 -0.0017 -0.0009 -0.0629 -0.0015 -0.0175 -0.0006 0.0101 0.0003 0.0363 0.0009 -0.0396 -0.0009 -0.0032 0.0072 -0.0042 0.0021 -0.0036 -0.0000 0.0120 277. (0.15379) BD*( 2) C 4 - O 7 ( 76.28%) 0.8734* C 4 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) f 0.00( 0.00%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.4994 0.0027 0.0026 0.8649 0.0047 0.0045 -0.0000 -0.0000 -0.0000 0.0240 0.0026 -0.0040 -0.0009 -0.0070 -0.0015 0.0416 0.0045 -0.0000 0.0000 0.0000 0.0012 0.0020 0.0011 0.0006 -0.0057 -0.0000 ( 23.72%) -0.4871* O 7 s( 0.00%)p 1.00( 99.44%)d 0.01( 0.53%) f 0.00( 0.03%) -0.0000 0.0000 0.0000 -0.0000 0.0000 0.4986 -0.0007 -0.0003 0.8636 -0.0013 -0.0005 -0.0000 -0.0000 -0.0000 -0.0359 0.0006 0.0056 -0.0000 0.0096 -0.0000 -0.0623 0.0010 0.0000 0.0000 -0.0000 -0.0016 -0.0027 -0.0034 -0.0020 0.0153 0.0000 278. (0.02414) BD*( 3) C 4 - O 7 ( 73.85%) 0.8593* C 4 s( 0.16%)p99.99( 99.63%)d 1.31( 0.21%) f 0.02( 0.00%) -0.0001 0.0398 -0.0014 -0.0013 -0.0001 0.1583 0.0063 0.0008 -0.0914 -0.0036 -0.0004 0.9812 -0.0041 0.0071 -0.0069 0.0004 0.0369 0.0037 -0.0213 -0.0022 0.0040 -0.0002 -0.0137 -0.0029 0.0035 0.0013 -0.0008 -0.0016 0.0028 0.0000 0.0008 ( 26.15%) -0.5114* O 7 s( 0.08%)p99.99( 99.34%)d 6.51( 0.55%) f 0.30( 0.03%) 0.0000 0.0290 -0.0002 -0.0004 0.0001 0.1091 0.0002 0.0004 -0.0630 -0.0001 -0.0003 0.9887 -0.0032 -0.0010 0.0076 -0.0004 -0.0618 0.0006 0.0357 -0.0004 -0.0044 0.0002 0.0178 -0.0001 -0.0082 -0.0056 0.0032 0.0059 -0.0103 0.0000 -0.0021 279. (0.00766) BD*( 1) C 6 - O 8 ( 69.87%) 0.8359* C 6 s( 36.09%)p 1.77( 63.80%)d 0.00( 0.09%) f 0.00( 0.02%) -0.0001 0.5728 -0.1811 -0.0017 0.0018 -0.6738 -0.0550 0.0033 -0.3890 -0.0317 0.0019 -0.1689 -0.0104 -0.0000 0.0192 -0.0107 0.0081 -0.0030 0.0047 -0.0017 0.0111 -0.0062 -0.0112 0.0075 0.0032 0.0066 0.0038 -0.0022 -0.0037 0.0000 -0.0115 ( 30.13%) -0.5489* O 8 s( 49.11%)p 1.02( 50.14%)d 0.01( 0.73%) f 0.00( 0.02%) 0.0000 0.7008 -0.0043 0.0020 0.0002 0.6102 -0.0094 -0.0043 0.3523 -0.0054 -0.0025 0.0691 -0.0017 -0.0009 0.0629 0.0015 0.0175 0.0006 0.0101 0.0003 0.0363 0.0009 -0.0396 -0.0009 -0.0032 -0.0072 -0.0042 0.0021 0.0036 0.0000 0.0120 280. (0.15379) BD*( 2) C 6 - O 8 ( 76.28%) 0.8734* C 6 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) f 0.00( 0.00%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.4994 -0.0027 -0.0026 0.8649 0.0047 0.0045 -0.0000 -0.0000 -0.0000 -0.0240 -0.0026 0.0040 0.0009 -0.0070 -0.0015 0.0416 0.0045 0.0000 0.0000 -0.0000 -0.0012 0.0020 0.0011 -0.0006 0.0057 -0.0000 ( 23.72%) -0.4871* O 8 s( 0.00%)p 1.00( 99.44%)d 0.01( 0.53%) f 0.00( 0.03%) -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.4986 0.0007 0.0003 0.8636 -0.0013 -0.0005 -0.0000 0.0000 -0.0000 0.0359 -0.0006 -0.0056 0.0000 0.0096 -0.0000 -0.0623 0.0010 0.0000 0.0000 0.0000 0.0016 -0.0027 -0.0034 0.0020 -0.0153 0.0000 281. (0.02414) BD*( 3) C 6 - O 8 ( 73.85%) 0.8593* C 6 s( 0.16%)p99.99( 99.63%)d 1.31( 0.21%) f 0.02( 0.00%) -0.0001 0.0398 -0.0014 -0.0013 -0.0001 -0.1583 -0.0063 -0.0008 -0.0914 -0.0036 -0.0004 0.9812 -0.0041 0.0071 0.0069 -0.0004 -0.0369 -0.0037 -0.0213 -0.0022 0.0040 -0.0002 -0.0137 -0.0029 0.0035 -0.0013 -0.0008 -0.0016 -0.0028 0.0000 0.0008 ( 26.15%) -0.5114* O 8 s( 0.08%)p99.99( 99.34%)d 6.51( 0.55%) f 0.30( 0.03%) 0.0000 0.0290 -0.0002 -0.0004 0.0001 -0.1091 -0.0002 -0.0004 -0.0630 -0.0001 -0.0003 0.9887 -0.0032 -0.0010 -0.0076 0.0004 0.0618 -0.0006 0.0357 -0.0004 -0.0044 0.0002 0.0178 -0.0001 -0.0082 0.0056 0.0032 0.0059 0.0103 -0.0000 -0.0021 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 - C 2 102.8 90.0 109.8 90.0 7.0 83.2 270.0 6.0 2. BD ( 1)Mn 1 - C 4 102.8 330.0 109.8 330.0 7.0 83.2 150.0 6.0 4. BD ( 2)Mn 1 - N 5 0.0 0.0 -- -- -- 0.0 0.0 180.0 5. BD ( 3)Mn 1 - N 5 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. BD ( 4)Mn 1 - N 5 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 7. BD ( 1)Mn 1 - C 6 102.8 210.0 109.8 210.0 7.0 83.2 30.0 6.0 8. BD ( 1) C 2 - O 3 99.2 90.0 102.1 90.0 2.9 84.5 270.0 3.7 9. BD ( 2) C 2 - O 3 99.2 90.0 90.0 0.0 90.0 90.0 0.0 90.0 10. BD ( 3) C 2 - O 3 99.2 90.0 11.0 90.0 88.2 7.3 90.0 88.1 11. BD ( 1) C 4 - O 7 99.2 330.0 102.1 330.0 2.9 84.5 150.0 3.7 12. BD ( 2) C 4 - O 7 99.2 330.0 90.0 60.0 90.0 90.0 60.0 90.0 13. BD ( 3) C 4 - O 7 99.2 330.0 11.0 330.0 88.2 7.3 330.0 88.1 14. BD ( 1) C 6 - O 8 99.2 210.0 102.1 210.0 2.9 84.5 30.0 3.7 15. BD ( 2) C 6 - O 8 99.2 210.0 90.0 120.0 90.0 90.0 120.0 90.0 16. BD ( 3) C 6 - O 8 99.2 210.0 11.0 210.0 88.2 7.3 210.0 88.1 35. LP ( 1) O 3 -- -- 99.0 90.0 -- -- -- -- 36. LP ( 1) O 7 -- -- 99.0 330.0 -- -- -- -- 37. LP ( 1) O 8 -- -- 99.0 210.0 -- -- -- -- 269. BD*( 2)Mn 1 - N 5 0.0 0.0 -- -- -- 0.0 0.0 180.0 274. BD*( 2) C 2 - O 3 99.2 90.0 90.0 0.0 90.0 90.0 0.0 90.0 277. BD*( 2) C 4 - O 7 99.2 330.0 90.0 60.0 90.0 90.0 60.0 90.0 280. BD*( 2) C 6 - O 8 99.2 210.0 90.0 120.0 90.0 90.0 120.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Mn 1 - C 2 / 85. RY*( 2) C 2 0.56 2.65 0.035 1. BD ( 1)Mn 1 - C 2 /111. RY*( 2) O 3 2.13 2.04 0.059 1. BD ( 1)Mn 1 - C 2 /268. BD*( 1)Mn 1 - N 5 3.10 1.04 0.052 1. BD ( 1)Mn 1 - C 2 /269. BD*( 2)Mn 1 - N 5 4.31 0.75 0.052 1. BD ( 1)Mn 1 - C 2 /270. BD*( 3)Mn 1 - N 5 5.73 0.81 0.061 1. BD ( 1)Mn 1 - C 2 /273. BD*( 1) C 2 - O 3 1.59 1.49 0.044 1. BD ( 1)Mn 1 - C 2 /277. BD*( 2) C 4 - O 7 0.95 0.73 0.024 1. BD ( 1)Mn 1 - C 2 /280. BD*( 2) C 6 - O 8 0.95 0.73 0.024 2. BD ( 1)Mn 1 - C 4 /137. RY*( 2) C 4 0.56 2.65 0.035 2. BD ( 1)Mn 1 - C 4 /215. RY*( 2) O 7 2.13 2.04 0.059 2. BD ( 1)Mn 1 - C 4 /268. BD*( 1)Mn 1 - N 5 3.10 1.04 0.052 2. BD ( 1)Mn 1 - C 4 /269. BD*( 2)Mn 1 - N 5 4.31 0.75 0.052 2. BD ( 1)Mn 1 - C 4 /270. BD*( 3)Mn 1 - N 5 1.43 0.81 0.031 2. BD ( 1)Mn 1 - C 4 /271. BD*( 4)Mn 1 - N 5 4.30 0.81 0.053 2. BD ( 1)Mn 1 - C 4 /274. BD*( 2) C 2 - O 3 0.95 0.73 0.024 2. BD ( 1)Mn 1 - C 4 /276. BD*( 1) C 4 - O 7 1.59 1.49 0.044 2. BD ( 1)Mn 1 - C 4 /280. BD*( 2) C 6 - O 8 0.95 0.73 0.024 3. BD ( 1)Mn 1 - N 5 / 61. RY*( 24)Mn 1 1.07 3.82 0.059 3. BD ( 1)Mn 1 - N 5 / 85. RY*( 2) C 2 0.98 3.06 0.050 3. BD ( 1)Mn 1 - N 5 /137. RY*( 2) C 4 0.98 3.06 0.050 3. BD ( 1)Mn 1 - N 5 /164. RY*( 3) N 5 0.55 2.29 0.033 3. BD ( 1)Mn 1 - N 5 /170. RY*( 9) N 5 0.66 4.12 0.048 3. BD ( 1)Mn 1 - N 5 /189. RY*( 2) C 6 0.98 3.06 0.050 3. BD ( 1)Mn 1 - N 5 /266. BD*( 1)Mn 1 - C 2 5.69 1.42 0.082 3. BD ( 1)Mn 1 - N 5 /267. BD*( 1)Mn 1 - C 4 5.69 1.42 0.082 3. BD ( 1)Mn 1 - N 5 /268. BD*( 1)Mn 1 - N 5 15.64 1.45 0.135 3. BD ( 1)Mn 1 - N 5 /269. BD*( 2)Mn 1 - N 5 53.46 1.16 0.223 3. BD ( 1)Mn 1 - N 5 /272. BD*( 1)Mn 1 - C 6 5.69 1.42 0.082 3. BD ( 1)Mn 1 - N 5 /273. BD*( 1) C 2 - O 3 0.90 1.89 0.038 3. BD ( 1)Mn 1 - N 5 /275. BD*( 3) C 2 - O 3 0.68 1.15 0.026 3. BD ( 1)Mn 1 - N 5 /276. BD*( 1) C 4 - O 7 0.90 1.89 0.038 3. BD ( 1)Mn 1 - N 5 /278. BD*( 3) C 4 - O 7 0.68 1.15 0.026 3. BD ( 1)Mn 1 - N 5 /279. BD*( 1) C 6 - O 8 0.90 1.89 0.038 3. BD ( 1)Mn 1 - N 5 /281. BD*( 3) C 6 - O 8 0.68 1.15 0.026 4. BD ( 2)Mn 1 - N 5 / 47. RY*( 10)Mn 1 0.56 1.89 0.030 4. BD ( 2)Mn 1 - N 5 / 50. RY*( 13)Mn 1 0.84 1.89 0.037 4. BD ( 2)Mn 1 - N 5 / 60. RY*( 23)Mn 1 0.57 2.59 0.035 4. BD ( 2)Mn 1 - N 5 /164. RY*( 3) N 5 2.01 1.69 0.054 4. BD ( 2)Mn 1 - N 5 /177. RY*( 16) N 5 0.53 31.85 0.120 4. BD ( 2)Mn 1 - N 5 /266. BD*( 1)Mn 1 - C 2 2.43 0.81 0.040 4. BD ( 2)Mn 1 - N 5 /267. BD*( 1)Mn 1 - C 4 2.43 0.81 0.040 4. BD ( 2)Mn 1 - N 5 /268. BD*( 1)Mn 1 - N 5 39.78 0.84 0.164 4. BD ( 2)Mn 1 - N 5 /269. BD*( 2)Mn 1 - N 5 25.64 0.55 0.107 4. BD ( 2)Mn 1 - N 5 /272. BD*( 1)Mn 1 - C 6 2.43 0.81 0.040 4. BD ( 2)Mn 1 - N 5 /275. BD*( 3) C 2 - O 3 1.34 0.55 0.025 4. BD ( 2)Mn 1 - N 5 /278. BD*( 3) C 4 - O 7 1.34 0.55 0.025 4. BD ( 2)Mn 1 - N 5 /281. BD*( 3) C 6 - O 8 1.34 0.55 0.025 5. BD ( 3)Mn 1 - N 5 / 52. RY*( 15)Mn 1 0.53 2.35 0.032 5. BD ( 3)Mn 1 - N 5 / 84. RY*( 1) C 2 0.69 1.22 0.027 5. BD ( 3)Mn 1 - N 5 / 85. RY*( 2) C 2 2.04 2.33 0.063 5. BD ( 3)Mn 1 - N 5 / 87. RY*( 4) C 2 0.82 1.75 0.035 5. BD ( 3)Mn 1 - N 5 /137. RY*( 2) C 4 0.51 2.33 0.032 5. BD ( 3)Mn 1 - N 5 /138. RY*( 3) C 4 0.54 2.40 0.033 5. BD ( 3)Mn 1 - N 5 /189. RY*( 2) C 6 0.51 2.33 0.032 5. BD ( 3)Mn 1 - N 5 /190. RY*( 3) C 6 0.54 2.40 0.033 5. BD ( 3)Mn 1 - N 5 /266. BD*( 1)Mn 1 - C 2 17.33 0.69 0.099 5. BD ( 3)Mn 1 - N 5 /267. BD*( 1)Mn 1 - C 4 4.33 0.69 0.049 5. BD ( 3)Mn 1 - N 5 /270. BD*( 3)Mn 1 - N 5 3.60 0.49 0.038 5. BD ( 3)Mn 1 - N 5 /272. BD*( 1)Mn 1 - C 6 4.33 0.69 0.049 5. BD ( 3)Mn 1 - N 5 /275. BD*( 3) C 2 - O 3 3.59 0.42 0.036 5. BD ( 3)Mn 1 - N 5 /277. BD*( 2) C 4 - O 7 5.31 0.41 0.042 5. BD ( 3)Mn 1 - N 5 /278. BD*( 3) C 4 - O 7 0.90 0.42 0.018 5. BD ( 3)Mn 1 - N 5 /280. BD*( 2) C 6 - O 8 5.31 0.41 0.042 5. BD ( 3)Mn 1 - N 5 /281. BD*( 3) C 6 - O 8 0.90 0.42 0.018 6. BD ( 4)Mn 1 - N 5 / 86. RY*( 3) C 2 0.72 2.40 0.038 6. BD ( 4)Mn 1 - N 5 /136. RY*( 1) C 4 0.52 1.22 0.023 6. BD ( 4)Mn 1 - N 5 /137. RY*( 2) C 4 1.53 2.33 0.055 6. BD ( 4)Mn 1 - N 5 /139. RY*( 4) C 4 0.61 1.75 0.030 6. BD ( 4)Mn 1 - N 5 /188. RY*( 1) C 6 0.52 1.22 0.023 6. BD ( 4)Mn 1 - N 5 /189. RY*( 2) C 6 1.53 2.33 0.055 6. BD ( 4)Mn 1 - N 5 /191. RY*( 4) C 6 0.61 1.75 0.030 6. BD ( 4)Mn 1 - N 5 /267. BD*( 1)Mn 1 - C 4 13.00 0.69 0.086 6. BD ( 4)Mn 1 - N 5 /271. BD*( 4)Mn 1 - N 5 3.60 0.49 0.038 6. BD ( 4)Mn 1 - N 5 /272. BD*( 1)Mn 1 - C 6 13.00 0.69 0.086 6. BD ( 4)Mn 1 - N 5 /274. BD*( 2) C 2 - O 3 7.08 0.41 0.049 6. BD ( 4)Mn 1 - N 5 /277. BD*( 2) C 4 - O 7 1.77 0.41 0.024 6. BD ( 4)Mn 1 - N 5 /278. BD*( 3) C 4 - O 7 2.69 0.42 0.031 6. BD ( 4)Mn 1 - N 5 /280. BD*( 2) C 6 - O 8 1.77 0.41 0.024 6. BD ( 4)Mn 1 - N 5 /281. BD*( 3) C 6 - O 8 2.69 0.42 0.031 7. BD ( 1)Mn 1 - C 6 /189. RY*( 2) C 6 0.56 2.65 0.035 7. BD ( 1)Mn 1 - C 6 /241. RY*( 2) O 8 2.13 2.04 0.059 7. BD ( 1)Mn 1 - C 6 /268. BD*( 1)Mn 1 - N 5 3.10 1.04 0.052 7. BD ( 1)Mn 1 - C 6 /269. BD*( 2)Mn 1 - N 5 4.31 0.75 0.052 7. BD ( 1)Mn 1 - C 6 /270. BD*( 3)Mn 1 - N 5 1.43 0.81 0.031 7. BD ( 1)Mn 1 - C 6 /271. BD*( 4)Mn 1 - N 5 4.30 0.81 0.053 7. BD ( 1)Mn 1 - C 6 /274. BD*( 2) C 2 - O 3 0.95 0.73 0.024 7. BD ( 1)Mn 1 - C 6 /277. BD*( 2) C 4 - O 7 0.95 0.73 0.024 7. BD ( 1)Mn 1 - C 6 /279. BD*( 1) C 6 - O 8 1.59 1.49 0.044 8. BD ( 1) C 2 - O 3 / 84. RY*( 1) C 2 1.31 2.30 0.049 10. BD ( 3) C 2 - O 3 /269. BD*( 2)Mn 1 - N 5 1.20 0.65 0.026 11. BD ( 1) C 4 - O 7 /136. RY*( 1) C 4 1.31 2.30 0.049 13. BD ( 3) C 4 - O 7 /269. BD*( 2)Mn 1 - N 5 1.20 0.65 0.026 14. BD ( 1) C 6 - O 8 /188. RY*( 1) C 6 1.31 2.30 0.049 16. BD ( 3) C 6 - O 8 /269. BD*( 2)Mn 1 - N 5 1.20 0.65 0.026 17. CR ( 1)Mn 1 /268. BD*( 1)Mn 1 - N 5 0.67 231.65 0.362 18. CR ( 2)Mn 1 /268. BD*( 1)Mn 1 - N 5 1.27 32.97 0.188 18. CR ( 2)Mn 1 /269. BD*( 2)Mn 1 - N 5 0.70 32.68 0.141 19. CR ( 3)Mn 1 / 84. RY*( 1) C 2 1.44 5.43 0.079 19. CR ( 3)Mn 1 /136. RY*( 1) C 4 1.44 5.43 0.079 19. CR ( 3)Mn 1 /164. RY*( 3) N 5 1.01 5.78 0.068 19. CR ( 3)Mn 1 /188. RY*( 1) C 6 1.44 5.43 0.079 19. CR ( 3)Mn 1 /268. BD*( 1)Mn 1 - N 5 13.28 4.93 0.234 19. CR ( 3)Mn 1 /269. BD*( 2)Mn 1 - N 5 5.37 4.64 0.146 19. CR ( 3)Mn 1 /273. BD*( 1) C 2 - O 3 5.28 5.38 0.151 19. CR ( 3)Mn 1 /276. BD*( 1) C 4 - O 7 5.28 5.38 0.151 19. CR ( 3)Mn 1 /279. BD*( 1) C 6 - O 8 5.28 5.38 0.151 21. CR ( 5)Mn 1 /274. BD*( 2) C 2 - O 3 0.64 2.30 0.036 21. CR ( 5)Mn 1 /276. BD*( 1) C 4 - O 7 1.32 3.05 0.057 21. CR ( 5)Mn 1 /279. BD*( 1) C 6 - O 8 1.32 3.05 0.057 23. CR ( 7)Mn 1 /266. BD*( 1)Mn 1 - C 2 0.58 2.58 0.035 23. CR ( 7)Mn 1 /273. BD*( 1) C 2 - O 3 1.76 3.05 0.066 25. CR ( 9)Mn 1 /268. BD*( 1)Mn 1 - N 5 16.60 2.62 0.190 25. CR ( 9)Mn 1 /269. BD*( 2)Mn 1 - N 5 6.30 2.33 0.112 26. CR ( 1) C 2 /112. RY*( 3) O 3 1.18 11.49 0.104 26. CR ( 1) C 2 /273. BD*( 1) C 2 - O 3 0.58 11.35 0.073 27. CR ( 1) O 3 / 84. RY*( 1) C 2 6.80 20.31 0.333 27. CR ( 1) O 3 /266. BD*( 1)Mn 1 - C 2 0.55 19.77 0.094 28. CR ( 1) C 4 /216. RY*( 3) O 7 1.18 11.49 0.104 28. CR ( 1) C 4 /276. BD*( 1) C 4 - O 7 0.58 11.35 0.073 29. CR ( 1) N 5 / 40. RY*( 3)Mn 1 0.79 15.79 0.100 29. CR ( 1) N 5 /268. BD*( 1)Mn 1 - N 5 2.89 14.82 0.190 29. CR ( 1) N 5 /269. BD*( 2)Mn 1 - N 5 9.55 14.53 0.346 30. CR ( 1) C 6 /242. RY*( 3) O 8 1.18 11.49 0.104 30. CR ( 1) C 6 /279. BD*( 1) C 6 - O 8 0.58 11.35 0.073 31. CR ( 1) O 7 /136. RY*( 1) C 4 6.80 20.31 0.333 31. CR ( 1) O 7 /267. BD*( 1)Mn 1 - C 4 0.55 19.77 0.094 32. CR ( 1) O 8 /188. RY*( 1) C 6 6.80 20.31 0.333 32. CR ( 1) O 8 /272. BD*( 1)Mn 1 - C 6 0.55 19.77 0.094 33. LP ( 1)Mn 1 / 88. RY*( 5) C 2 0.60 2.19 0.034 33. LP ( 1)Mn 1 /136. RY*( 1) C 4 1.03 1.18 0.033 33. LP ( 1)Mn 1 /137. RY*( 2) C 4 3.34 2.29 0.082 33. LP ( 1)Mn 1 /139. RY*( 4) C 4 0.52 1.70 0.028 33. LP ( 1)Mn 1 /162. RY*( 1) N 5 3.27 1.45 0.065 33. LP ( 1)Mn 1 /188. RY*( 1) C 6 1.03 1.18 0.033 33. LP ( 1)Mn 1 /189. RY*( 2) C 6 3.34 2.29 0.082 33. LP ( 1)Mn 1 /191. RY*( 4) C 6 0.52 1.70 0.028 33. LP ( 1)Mn 1 /274. BD*( 2) C 2 - O 3 26.54 0.37 0.089 33. LP ( 1)Mn 1 /277. BD*( 2) C 4 - O 7 6.63 0.37 0.044 33. LP ( 1)Mn 1 /278. BD*( 3) C 4 - O 7 2.67 0.38 0.030 33. LP ( 1)Mn 1 /280. BD*( 2) C 6 - O 8 6.63 0.37 0.044 33. LP ( 1)Mn 1 /281. BD*( 3) C 6 - O 8 2.67 0.38 0.030 34. LP ( 2)Mn 1 / 84. RY*( 1) C 2 1.38 1.18 0.038 34. LP ( 2)Mn 1 / 85. RY*( 2) C 2 4.46 2.29 0.095 34. LP ( 2)Mn 1 / 87. RY*( 4) C 2 0.69 1.70 0.032 34. LP ( 2)Mn 1 /137. RY*( 2) C 4 1.11 2.29 0.047 34. LP ( 2)Mn 1 /163. RY*( 2) N 5 3.27 1.45 0.065 34. LP ( 2)Mn 1 /189. RY*( 2) C 6 1.11 2.29 0.047 34. LP ( 2)Mn 1 /266. BD*( 1)Mn 1 - C 2 0.63 0.64 0.019 34. LP ( 2)Mn 1 /275. BD*( 3) C 2 - O 3 3.56 0.38 0.034 34. LP ( 2)Mn 1 /277. BD*( 2) C 4 - O 7 19.90 0.37 0.077 34. LP ( 2)Mn 1 /278. BD*( 3) C 4 - O 7 0.89 0.38 0.017 34. LP ( 2)Mn 1 /280. BD*( 2) C 6 - O 8 19.90 0.37 0.077 34. LP ( 2)Mn 1 /281. BD*( 3) C 6 - O 8 0.89 0.38 0.017 35. LP ( 1) O 3 / 84. RY*( 1) C 2 17.21 1.75 0.155 35. LP ( 1) O 3 / 85. RY*( 2) C 2 0.58 2.86 0.036 35. LP ( 1) O 3 / 94. RY*( 11) C 2 0.59 2.82 0.036 35. LP ( 1) O 3 /111. RY*( 2) O 3 0.51 2.25 0.030 35. LP ( 1) O 3 /117. RY*( 8) O 3 0.55 8.61 0.062 35. LP ( 1) O 3 /266. BD*( 1)Mn 1 - C 2 2.37 1.22 0.048 35. LP ( 1) O 3 /273. BD*( 1) C 2 - O 3 0.52 1.70 0.027 36. LP ( 1) O 7 /136. RY*( 1) C 4 17.21 1.75 0.155 36. LP ( 1) O 7 /137. RY*( 2) C 4 0.58 2.86 0.036 36. LP ( 1) O 7 /215. RY*( 2) O 7 0.51 2.25 0.030 36. LP ( 1) O 7 /221. RY*( 8) O 7 0.55 8.61 0.062 36. LP ( 1) O 7 /267. BD*( 1)Mn 1 - C 4 2.37 1.22 0.048 36. LP ( 1) O 7 /276. BD*( 1) C 4 - O 7 0.52 1.70 0.027 37. LP ( 1) O 8 /188. RY*( 1) C 6 17.21 1.75 0.155 37. LP ( 1) O 8 /189. RY*( 2) C 6 0.58 2.86 0.036 37. LP ( 1) O 8 /241. RY*( 2) O 8 0.51 2.25 0.030 37. LP ( 1) O 8 /247. RY*( 8) O 8 0.55 8.61 0.062 37. LP ( 1) O 8 /272. BD*( 1)Mn 1 - C 6 2.37 1.22 0.048 37. LP ( 1) O 8 /279. BD*( 1) C 6 - O 8 0.52 1.70 0.027 268. BD*( 1)Mn 1 - N 5 / 47. RY*( 10)Mn 1 1.73 1.05 0.157 268. BD*( 1)Mn 1 - N 5 / 50. RY*( 13)Mn 1 0.94 1.04 0.115 268. BD*( 1)Mn 1 - N 5 / 60. RY*( 23)Mn 1 0.72 1.74 0.130 268. BD*( 1)Mn 1 - N 5 / 61. RY*( 24)Mn 1 0.86 2.37 0.167 268. BD*( 1)Mn 1 - N 5 /164. RY*( 3) N 5 2.21 0.85 0.159 268. BD*( 1)Mn 1 - N 5 /168. RY*( 7) N 5 1.33 2.37 0.207 268. BD*( 1)Mn 1 - N 5 /169. RY*( 8) N 5 1.08 1.02 0.122 268. BD*( 1)Mn 1 - N 5 /170. RY*( 9) N 5 0.67 2.67 0.156 268. BD*( 1)Mn 1 - N 5 /177. RY*( 16) N 5 0.71 31.00 0.547 269. BD*( 2)Mn 1 - N 5 / 40. RY*( 3)Mn 1 3.33 1.26 0.207 269. BD*( 2)Mn 1 - N 5 / 60. RY*( 23)Mn 1 0.58 2.03 0.110 269. BD*( 2)Mn 1 - N 5 / 61. RY*( 24)Mn 1 1.08 2.66 0.172 269. BD*( 2)Mn 1 - N 5 /168. RY*( 7) N 5 0.51 2.66 0.118 269. BD*( 2)Mn 1 - N 5 /268. BD*( 1)Mn 1 - N 5 19.06 0.29 0.180 274. BD*( 2) C 2 - O 3 / 86. RY*( 3) C 2 2.45 1.99 0.223 274. BD*( 2) C 2 - O 3 /110. RY*( 1) O 3 1.40 0.81 0.108 274. BD*( 2) C 2 - O 3 /267. BD*( 1)Mn 1 - C 4 0.50 0.28 0.033 274. BD*( 2) C 2 - O 3 /271. BD*( 4)Mn 1 - N 5 2.40 0.08 0.041 274. BD*( 2) C 2 - O 3 /272. BD*( 1)Mn 1 - C 6 0.50 0.28 0.033 277. BD*( 2) C 4 - O 7 /138. RY*( 3) C 4 2.45 1.99 0.223 277. BD*( 2) C 4 - O 7 /214. RY*( 1) O 7 1.40 0.81 0.108 277. BD*( 2) C 4 - O 7 /266. BD*( 1)Mn 1 - C 2 0.50 0.28 0.033 277. BD*( 2) C 4 - O 7 /270. BD*( 3)Mn 1 - N 5 1.80 0.08 0.036 277. BD*( 2) C 4 - O 7 /271. BD*( 4)Mn 1 - N 5 0.60 0.08 0.021 277. BD*( 2) C 4 - O 7 /272. BD*( 1)Mn 1 - C 6 0.50 0.28 0.033 280. BD*( 2) C 6 - O 8 /190. RY*( 3) C 6 2.45 1.99 0.223 280. BD*( 2) C 6 - O 8 /240. RY*( 1) O 8 1.40 0.81 0.108 280. BD*( 2) C 6 - O 8 /266. BD*( 1)Mn 1 - C 2 0.50 0.28 0.033 280. BD*( 2) C 6 - O 8 /267. BD*( 1)Mn 1 - C 4 0.50 0.28 0.033 280. BD*( 2) C 6 - O 8 /270. BD*( 3)Mn 1 - N 5 1.80 0.08 0.036 280. BD*( 2) C 6 - O 8 /271. BD*( 4)Mn 1 - N 5 0.60 0.08 0.021 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3NO3Mn) 1. BD ( 1)Mn 1 - C 2 1.95628 -0.66910 270(g),269(g),268(g),111(v) 273(g),277(v),280(v),85(g) 2. BD ( 1)Mn 1 - C 4 1.95628 -0.66910 269(g),271(g),268(g),215(v) 276(g),270(g),274(v),280(v) 137(g) 3. BD ( 1)Mn 1 - N 5 1.86655 -1.07617 269(g),268(g),266(g),267(g) 272(g),61(g),85(v),137(v) 189(v),273(v),276(v),279(v) 275(v),278(v),281(v),170(g) 164(g) 4. BD ( 2)Mn 1 - N 5 1.86819 -0.47181 268(g),269(g),266(g),267(g) 272(g),164(g),275(v),278(v) 281(v),50(g),60(g),47(g) 177(g) 5. BD ( 3)Mn 1 - N 5 1.89450 -0.34930 266(g),277(v),280(v),267(g) 272(g),270(g),275(v),85(v) 278(v),281(v),87(v),84(v) 138(v),190(v),52(g),137(v) 189(v) 6. BD ( 4)Mn 1 - N 5 1.89450 -0.34930 267(g),272(g),274(v),271(g) 278(v),281(v),277(v),280(v) 137(v),189(v),86(v),139(v) 191(v),136(v),188(v) 7. BD ( 1)Mn 1 - C 6 1.95628 -0.66910 269(g),271(g),268(g),241(v) 279(g),270(g),274(v),277(v) 189(g) 8. BD ( 1) C 2 - O 3 1.99897 -1.42845 84(g) 9. BD ( 2) C 2 - O 3 1.99866 -0.56788 10. BD ( 3) C 2 - O 3 1.99409 -0.56788 269(v) 11. BD ( 1) C 4 - O 7 1.99897 -1.42845 136(g) 12. BD ( 2) C 4 - O 7 1.99866 -0.56788 13. BD ( 3) C 4 - O 7 1.99409 -0.56788 269(v) 14. BD ( 1) C 6 - O 8 1.99897 -1.42845 188(g) 15. BD ( 2) C 6 - O 8 1.99866 -0.56788 16. BD ( 3) C 6 - O 8 1.99409 -0.56788 269(v) 17. CR ( 1)Mn 1 2.00000 -231.27918 268(g) 18. CR ( 2)Mn 1 1.99999 -32.59539 268(g),269(g) 19. CR ( 3)Mn 1 1.98252 -4.55869 268(g),269(g),273(v),276(v) 279(v),84(v),136(v),188(v) 164(v) 20. CR ( 4)Mn 1 2.00000 -23.93603 21. CR ( 5)Mn 1 1.99690 -2.23580 276(v),279(v),274(v) 22. CR ( 6)Mn 1 2.00000 -23.93603 23. CR ( 7)Mn 1 1.99690 -2.23580 273(v),266(g),277(v),280(v) 24. CR ( 8)Mn 1 2.00000 -23.95472 25. CR ( 9)Mn 1 1.97170 -2.24826 268(g),269(g) 26. CR ( 1) C 2 1.99938 -10.53074 112(v),273(g) 27. CR ( 1) O 3 1.99974 -19.43251 84(v),266(v) 28. CR ( 1) C 4 1.99938 -10.53074 216(v),276(g) 29. CR ( 1) N 5 1.99973 -14.45034 269(g),268(g),40(v) 30. CR ( 1) C 6 1.99938 -10.53074 242(v),279(g) 31. CR ( 1) O 7 1.99974 -19.43251 136(v),267(v) 32. CR ( 1) O 8 1.99974 -19.43251 188(v),272(v) 33. LP ( 1)Mn 1 1.80007 -0.30188 274(v),277(v),280(v),137(v) 189(v),162(v),278(v),281(v) 136(v),188(v),88(v),139(v) 191(v) 34. LP ( 2)Mn 1 1.80007 -0.30188 277(v),280(v),85(v),275(v) 163(v),84(v),137(v),189(v) 278(v),281(v),87(v),266(g) 35. LP ( 1) O 3 1.98108 -0.87952 84(v),266(v),94(v),85(v) 117(g),273(g),111(g) 36. LP ( 1) O 7 1.98108 -0.87952 136(v),267(v),137(v),221(g) 276(g),215(g) 37. LP ( 1) O 8 1.98108 -0.87952 188(v),272(v),189(v),247(g) 279(g),241(g) 38. RY*( 1)Mn 1 0.00136 1.09200 39. RY*( 2)Mn 1 0.00136 1.09200 40. RY*( 3)Mn 1 0.00056 1.34231 41. RY*( 4)Mn 1 0.00029 1.21657 42. RY*( 5)Mn 1 0.00029 1.21657 43. RY*( 6)Mn 1 0.00016 2.83087 44. RY*( 7)Mn 1 0.00011 2.57092 45. RY*( 8)Mn 1 0.00011 2.57092 46. RY*( 9)Mn 1 0.00010 2.27316 47. RY*( 10)Mn 1 0.00006 1.42207 48. RY*( 11)Mn 1 0.00005 2.92052 49. RY*( 12)Mn 1 0.00005 2.92052 50. RY*( 13)Mn 1 0.00002 1.41490 51. RY*( 14)Mn 1 0.00000 1.89896 52. RY*( 15)Mn 1 0.00000 2.00424 53. RY*( 16)Mn 1 0.00000 2.25263 54. RY*( 17)Mn 1 0.00000 1.90099 55. RY*( 18)Mn 1 0.00001 2.04955 56. RY*( 19)Mn 1 0.00000 1.73118 57. RY*( 20)Mn 1 0.00001 2.62220 58. RY*( 21)Mn 1 0.00000 2.56692 59. RY*( 22)Mn 1 0.00000 1.99062 60. RY*( 23)Mn 1 0.00000 2.11394 61. RY*( 24)Mn 1 0.00000 2.74418 62. RY*( 25)Mn 1 0.00000 7.83588 63. RY*( 26)Mn 1 0.00000 2.01220 64. RY*( 27)Mn 1 0.00000 7.05019 65. RY*( 28)Mn 1 0.00000 2.29257 66. RY*( 29)Mn 1 0.00000 7.11664 67. RY*( 30)Mn 1 0.00000 2.61715 68. RY*( 31)Mn 1 0.00000 8.08062 69. RY*( 32)Mn 1 0.00000 2.48087 70. RY*( 33)Mn 1 0.00000 8.07684 71. RY*( 34)Mn 1 0.00000 2.49218 72. RY*( 35)Mn 1 0.00000 8.24084 73. RY*( 36)Mn 1 0.00000 2.58219 74. RY*( 37)Mn 1 0.00000 8.09781 75. RY*( 38)Mn 1 0.00000 7.06461 76. RY*( 39)Mn 1 0.00000 6.97658 77. RY*( 40)Mn 1 0.00000 7.07783 78. RY*( 41)Mn 1 0.00000 7.15472 79. RY*( 42)Mn 1 0.00000 7.15465 80. RY*( 43)Mn 1 0.00000 7.12461 81. RY*( 44)Mn 1 0.00000 7.15060 82. RY*( 45)Mn 1 0.00000 7.17048 83. RY*( 46)Mn 1 0.00000 7.16932 84. RY*( 1) C 2 0.01719 0.87332 85. RY*( 2) C 2 0.00608 1.98379 86. RY*( 3) C 2 0.00204 2.04924 87. RY*( 4) C 2 0.00123 1.40276 88. RY*( 5) C 2 0.00058 1.88785 89. RY*( 6) C 2 0.00010 3.01580 90. RY*( 7) C 2 0.00008 1.30123 91. RY*( 8) C 2 0.00005 3.95969 92. RY*( 9) C 2 0.00002 1.23609 93. RY*( 10) C 2 0.00002 0.85014 94. RY*( 11) C 2 0.00001 1.93568 95. RY*( 12) C 2 0.00000 2.94943 96. RY*( 13) C 2 0.00000 2.94823 97. RY*( 14) C 2 0.00000 19.09832 98. RY*( 15) C 2 0.00000 2.16840 99. RY*( 16) C 2 0.00001 0.88105 100. RY*( 17) C 2 0.00000 2.38335 101. RY*( 18) C 2 0.00001 2.54799 102. RY*( 19) C 2 0.00000 2.39370 103. RY*( 20) C 2 0.00000 3.01799 104. RY*( 21) C 2 0.00000 2.71543 105. RY*( 22) C 2 0.00000 3.31569 106. RY*( 23) C 2 0.00000 3.33005 107. RY*( 24) C 2 0.00000 3.01386 108. RY*( 25) C 2 0.00000 3.78807 109. RY*( 26) C 2 0.00000 3.45618 110. RY*( 1) O 3 0.00130 0.86966 111. RY*( 2) O 3 0.00126 1.37093 112. RY*( 3) O 3 0.00019 0.95849 113. RY*( 4) O 3 0.00012 1.27956 114. RY*( 5) O 3 0.00001 1.77825 115. RY*( 6) O 3 0.00000 38.81403 116. RY*( 7) O 3 0.00001 3.92225 117. RY*( 8) O 3 0.00000 7.72836 118. RY*( 9) O 3 0.00000 2.60577 119. RY*( 10) O 3 0.00000 2.66874 120. RY*( 11) O 3 0.00000 6.17977 121. RY*( 12) O 3 0.00000 1.48441 122. RY*( 13) O 3 0.00000 6.09662 123. RY*( 14) O 3 0.00001 1.52863 124. RY*( 15) O 3 0.00000 6.25882 125. RY*( 16) O 3 0.00001 1.83546 126. RY*( 17) O 3 0.00000 6.40588 127. RY*( 18) O 3 0.00000 1.52766 128. RY*( 19) O 3 0.00000 6.21537 129. RY*( 20) O 3 0.00000 5.33138 130. RY*( 21) O 3 0.00000 5.11699 131. RY*( 22) O 3 0.00000 5.61649 132. RY*( 23) O 3 0.00000 5.50735 133. RY*( 24) O 3 0.00000 5.34008 134. RY*( 25) O 3 0.00000 5.65910 135. RY*( 26) O 3 0.00000 5.77050 136. RY*( 1) C 4 0.01719 0.87332 137. RY*( 2) C 4 0.00608 1.98379 138. RY*( 3) C 4 0.00204 2.04924 139. RY*( 4) C 4 0.00123 1.40276 140. RY*( 5) C 4 0.00058 1.88785 141. RY*( 6) C 4 0.00010 3.01580 142. RY*( 7) C 4 0.00008 1.30123 143. RY*( 8) C 4 0.00005 3.95969 144. RY*( 9) C 4 0.00003 1.08849 145. RY*( 10) C 4 0.00001 1.55401 146. RY*( 11) C 4 0.00000 2.25844 147. RY*( 12) C 4 0.00000 19.85922 148. RY*( 13) C 4 0.00000 1.98431 149. RY*( 14) C 4 0.00001 2.27962 150. RY*( 15) C 4 0.00001 1.90498 151. RY*( 16) C 4 0.00001 2.10836 152. RY*( 17) C 4 0.00000 2.45454 153. RY*( 18) C 4 0.00000 2.86198 154. RY*( 19) C 4 0.00001 0.87327 155. RY*( 20) C 4 0.00000 3.03165 156. RY*( 21) C 4 0.00000 3.24989 157. RY*( 22) C 4 0.00000 2.84644 158. RY*( 23) C 4 0.00000 3.12308 159. RY*( 24) C 4 0.00000 3.29075 160. RY*( 25) C 4 0.00000 3.78250 161. RY*( 26) C 4 0.00000 3.47811 162. RY*( 1) N 5 0.00302 1.14484 163. RY*( 2) N 5 0.00302 1.14484 164. RY*( 3) N 5 0.00076 1.21880 165. RY*( 4) N 5 0.00005 1.91845 166. RY*( 5) N 5 0.00005 1.91845 167. RY*( 6) N 5 0.00006 3.82450 168. RY*( 7) N 5 0.00002 2.73725 169. RY*( 8) N 5 0.00001 1.38799 170. RY*( 9) N 5 0.00002 3.04518 171. RY*( 10) N 5 0.00001 1.96406 172. RY*( 11) N 5 0.00001 1.95074 173. RY*( 12) N 5 0.00001 2.04579 174. RY*( 13) N 5 0.00000 4.33215 175. RY*( 14) N 5 0.00001 2.07000 176. RY*( 15) N 5 0.00000 4.34721 177. RY*( 16) N 5 0.00000 31.37502 178. RY*( 17) N 5 0.00000 4.40439 179. RY*( 18) N 5 0.00000 2.60902 180. RY*( 19) N 5 0.00000 4.45646 181. RY*( 20) N 5 0.00000 4.19020 182. RY*( 21) N 5 0.00000 4.44199 183. RY*( 22) N 5 0.00000 4.44190 184. RY*( 23) N 5 0.00000 3.98897 185. RY*( 24) N 5 0.00000 3.98940 186. RY*( 25) N 5 0.00000 3.90196 187. RY*( 26) N 5 0.00000 3.91352 188. RY*( 1) C 6 0.01719 0.87332 189. RY*( 2) C 6 0.00608 1.98379 190. RY*( 3) C 6 0.00204 2.04924 191. RY*( 4) C 6 0.00123 1.40276 192. RY*( 5) C 6 0.00058 1.88785 193. RY*( 6) C 6 0.00010 3.01580 194. RY*( 7) C 6 0.00008 1.30123 195. RY*( 8) C 6 0.00005 3.95969 196. RY*( 9) C 6 0.00003 1.08849 197. RY*( 10) C 6 0.00001 1.55401 198. RY*( 11) C 6 0.00000 2.25844 199. RY*( 12) C 6 0.00000 19.85922 200. RY*( 13) C 6 0.00000 1.98431 201. RY*( 14) C 6 0.00001 2.27962 202. RY*( 15) C 6 0.00001 1.90498 203. RY*( 16) C 6 0.00001 2.10836 204. RY*( 17) C 6 0.00000 2.45454 205. RY*( 18) C 6 0.00000 2.86198 206. RY*( 19) C 6 0.00001 0.87327 207. RY*( 20) C 6 0.00000 3.03165 208. RY*( 21) C 6 0.00000 3.24989 209. RY*( 22) C 6 0.00000 2.84644 210. RY*( 23) C 6 0.00000 3.12308 211. RY*( 24) C 6 0.00000 3.29075 212. RY*( 25) C 6 0.00000 3.78250 213. RY*( 26) C 6 0.00000 3.47811 214. RY*( 1) O 7 0.00130 0.86966 215. RY*( 2) O 7 0.00126 1.37093 216. RY*( 3) O 7 0.00019 0.95849 217. RY*( 4) O 7 0.00012 1.27956 218. RY*( 5) O 7 0.00001 3.65644 219. RY*( 6) O 7 0.00001 1.79619 220. RY*( 7) O 7 0.00000 3.01648 221. RY*( 8) O 7 0.00000 7.72814 222. RY*( 9) O 7 0.00000 2.59591 223. RY*( 10) O 7 0.00001 1.80089 224. RY*( 11) O 7 0.00000 6.33749 225. RY*( 12) O 7 0.00001 1.52246 226. RY*( 13) O 7 0.00000 6.22454 227. RY*( 14) O 7 0.00000 1.49497 228. RY*( 15) O 7 0.00000 6.12897 229. RY*( 16) O 7 0.00000 38.80878 230. RY*( 17) O 7 0.00000 6.25320 231. RY*( 18) O 7 0.00000 1.52148 232. RY*( 19) O 7 0.00000 6.21345 233. RY*( 20) O 7 0.00000 5.32305 234. RY*( 21) O 7 0.00000 5.47025 235. RY*( 22) O 7 0.00000 5.23468 236. RY*( 23) O 7 0.00000 5.38115 237. RY*( 24) O 7 0.00000 5.45239 238. RY*( 25) O 7 0.00000 5.65647 239. RY*( 26) O 7 0.00000 5.77454 240. RY*( 1) O 8 0.00130 0.86966 241. RY*( 2) O 8 0.00126 1.37093 242. RY*( 3) O 8 0.00019 0.95849 243. RY*( 4) O 8 0.00012 1.27956 244. RY*( 5) O 8 0.00001 3.65644 245. RY*( 6) O 8 0.00001 1.79619 246. RY*( 7) O 8 0.00000 3.01648 247. RY*( 8) O 8 0.00000 7.72814 248. RY*( 9) O 8 0.00000 2.59591 249. RY*( 10) O 8 0.00001 1.80089 250. RY*( 11) O 8 0.00000 6.33749 251. RY*( 12) O 8 0.00001 1.52246 252. RY*( 13) O 8 0.00000 6.22454 253. RY*( 14) O 8 0.00000 1.49497 254. RY*( 15) O 8 0.00000 6.12897 255. RY*( 16) O 8 0.00000 38.80878 256. RY*( 17) O 8 0.00000 6.25320 257. RY*( 18) O 8 0.00000 1.52148 258. RY*( 19) O 8 0.00000 6.21345 259. RY*( 20) O 8 0.00000 5.32305 260. RY*( 21) O 8 0.00000 5.47025 261. RY*( 22) O 8 0.00000 5.23468 262. RY*( 23) O 8 0.00000 5.38115 263. RY*( 24) O 8 0.00000 5.45239 264. RY*( 25) O 8 0.00000 5.65647 265. RY*( 26) O 8 0.00000 5.77454 266. BD*( 1)Mn 1 - C 2 0.05433 0.33991 267. BD*( 1)Mn 1 - C 4 0.05433 0.33991 268. BD*( 1)Mn 1 - N 5 0.11751 0.37191 269(g),164(g),266(g),267(g) 272(g),47(g),168(g),169(g) 50(g),61(g),60(g),177(g) 170(g) 269. BD*( 2)Mn 1 - N 5 0.15532 0.08047 275(v),278(v),281(v),268(g) 40(g),61(g),60(g),168(g) 270. BD*( 3)Mn 1 - N 5 0.02422 0.14324 271. BD*( 4)Mn 1 - N 5 0.02422 0.14324 272. BD*( 1)Mn 1 - C 6 0.05433 0.33991 273. BD*( 1) C 2 - O 3 0.00766 0.81700 274. BD*( 2) C 2 - O 3 0.15379 0.06366 280(r),277(r),86(g),271(v) 110(g) 275. BD*( 3) C 2 - O 3 0.02414 0.07457 276. BD*( 1) C 4 - O 7 0.00766 0.81700 277. BD*( 2) C 4 - O 7 0.15379 0.06366 280(r),274(r),138(g),270(v) 214(g),271(v) 278. BD*( 3) C 4 - O 7 0.02414 0.07457 279. BD*( 1) C 6 - O 8 0.00766 0.81700 280. BD*( 2) C 6 - O 8 0.15379 0.06366 277(r),274(r),190(g),270(v) 240(g),271(v) 281. BD*( 3) C 6 - O 8 0.02414 0.07457 ------------------------------- Total Lewis 72.85621 ( 98.4543%) Valence non-Lewis 1.04102 ( 1.4068%) Rydberg non-Lewis 0.10277 ( 0.1389%) ------------------------------- Total unit 1 74.00000 (100.0000%) Charge unit 1 0.00000 Sorting of NBOs: 17 18 24 22 20 32 27 31 29 26 Sorting of NBOs: 30 28 19 25 21 23 11 14 8 3 Sorting of NBOs: 37 35 36 7 1 2 13 10 16 15 Sorting of NBOs: 12 9 4 6 5 33 34 274 280 277 Sorting of NBOs: 281 275 278 269 271 270 267 272 266 268 Sorting of NBOs: 279 273 276 93 214 240 110 154 206 84 Sorting of NBOs: 136 188 99 112 242 216 196 144 38 39 Sorting of NBOs: 162 163 41 42 164 92 113 243 217 90 Sorting of NBOs: 194 142 40 215 241 111 169 87 139 191 Sorting of NBOs: 50 47 121 227 253 257 231 225 251 127 Sorting of NBOs: 123 145 197 56 114 245 219 249 223 125 Sorting of NBOs: 88 140 192 51 54 202 150 166 165 94 Sorting of NBOs: 172 171 85 189 137 148 200 59 52 63 Sorting of NBOs: 173 190 86 138 55 175 151 203 60 98 Sorting of NBOs: 53 198 146 46 201 149 65 100 102 204 Sorting of NBOs: 152 69 71 101 58 44 45 73 248 222 Sorting of NBOs: 118 179 67 57 119 104 168 61 43 209 Sorting of NBOs: 157 153 205 49 48 96 95 107 141 193 Sorting of NBOs: 89 220 246 103 155 207 170 158 210 208 Sorting of NBOs: 156 211 159 105 106 109 213 161 218 244 Sorting of NBOs: 212 160 108 167 186 187 116 91 143 195 Sorting of NBOs: 184 185 181 174 176 178 183 182 180 130 Sorting of NBOs: 261 235 259 233 129 133 262 236 263 237 Sorting of NBOs: 260 234 132 131 238 264 134 135 265 239 Sorting of NBOs: 122 228 254 120 232 258 128 252 226 256 Sorting of NBOs: 230 124 224 250 126 76 64 75 77 66 Sorting of NBOs: 80 81 79 78 83 82 221 247 117 62 Sorting of NBOs: 70 68 74 72 97 199 147 177 255 229 Sorting of NBOs: 115 Reordering of NBOs for storage: 17 18 24 22 20 32 27 31 29 26 Reordering of NBOs for storage: 30 28 19 25 21 23 11 14 8 3 Reordering of NBOs for storage: 37 35 36 7 1 2 13 10 16 15 Reordering of NBOs for storage: 12 9 4 6 5 33 34 274 280 277 Reordering of NBOs for storage: 281 275 278 269 271 270 267 272 266 268 Reordering of NBOs for storage: 279 273 276 93 214 240 110 154 206 84 Reordering of NBOs for storage: 136 188 99 112 242 216 196 144 38 39 Reordering of NBOs for storage: 162 163 41 42 164 92 113 243 217 90 Reordering of NBOs for storage: 194 142 40 215 241 111 169 87 139 191 Reordering of NBOs for storage: 50 47 121 227 253 257 231 225 251 127 Reordering of NBOs for storage: 123 145 197 56 114 245 219 249 223 125 Reordering of NBOs for storage: 88 140 192 51 54 202 150 166 165 94 Reordering of NBOs for storage: 172 171 85 189 137 148 200 59 52 63 Reordering of NBOs for storage: 173 190 86 138 55 175 151 203 60 98 Reordering of NBOs for storage: 53 198 146 46 201 149 65 100 102 204 Reordering of NBOs for storage: 152 69 71 101 58 44 45 73 248 222 Reordering of NBOs for storage: 118 179 67 57 119 104 168 61 43 209 Reordering of NBOs for storage: 157 153 205 49 48 96 95 107 141 193 Reordering of NBOs for storage: 89 220 246 103 155 207 170 158 210 208 Reordering of NBOs for storage: 156 211 159 105 106 109 213 161 218 244 Reordering of NBOs for storage: 212 160 108 167 186 187 116 91 143 195 Reordering of NBOs for storage: 184 185 181 174 176 178 183 182 180 130 Reordering of NBOs for storage: 261 235 259 233 129 133 262 236 263 237 Reordering of NBOs for storage: 260 234 132 131 238 264 134 135 265 239 Reordering of NBOs for storage: 122 228 254 120 232 258 128 252 226 256 Reordering of NBOs for storage: 230 124 224 250 126 76 64 75 77 66 Reordering of NBOs for storage: 80 81 79 78 83 82 221 247 117 62 Reordering of NBOs for storage: 70 68 74 72 97 199 147 177 255 229 Reordering of NBOs for storage: 115 Labels of output orbitals: CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR BD BD BD BD Labels of output orbitals: LP LP LP BD BD BD BD BD BD BD BD BD BD BD BD LP LP BD* BD* BD* Labels of output orbitals: BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* GSVD: LWork= -1665 too small for GESVD, short by 7400 words or 7400 for optimal perf. GSVD: LWork= -61488 too small for GESVD, short by 301340 words or 301340 for optimal perf. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 4560 NPrTT= 16323 LenC2= 4323 LenP2D= 11647. LDataN: DoStor=T MaxTD1= 9 Len= 602 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 0.024634111 2 6 0.000000000 0.001352334 -0.008642378 3 8 0.000000000 0.005717582 0.001548516 4 6 0.001171155 -0.000676167 -0.008642378 5 7 -0.000000000 -0.000000000 -0.003352523 6 6 -0.001171155 -0.000676167 -0.008642378 7 8 0.004951571 -0.002858791 0.001548516 8 8 -0.004951571 -0.002858791 0.001548516 ------------------------------------------------------------------- Cartesian Forces: Max 0.024634111 RMS 0.006301135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008477377 RMS 0.004461829 Search for a local minimum. Step number 1 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.05337 0.05337 0.05337 0.05337 0.05337 Eigenvalues --- 0.05337 0.09113 0.12056 0.17668 0.18513 Eigenvalues --- 0.18513 0.18513 0.25000 0.25000 0.76624 Eigenvalues --- 1.54235 1.54235 1.54235 RFO step: Lambda=-2.90491685D-03 EMin= 5.33740332D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02813853 RMS(Int)= 0.00077769 Iteration 2 RMS(Cart)= 0.00112745 RMS(Int)= 0.00042506 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00042506 ClnCor: largest displacement from symmetrization is 3.04D-02 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.58044 0.00848 0.00000 0.04508 0.05126 3.63170 R2 3.58044 0.00846 0.00000 0.04498 0.05126 3.63170 R3 2.78539 -0.00335 0.00000 -0.00436 -0.00436 2.78103 R4 3.58044 0.00844 0.00000 0.04488 0.05126 3.63170 R5 2.12481 0.00543 0.00000 0.00351 0.00334 2.12815 R6 2.12481 0.00541 0.00000 0.00350 0.00334 2.12815 R7 2.12481 0.00540 0.00000 0.00349 0.00334 2.12815 A1 2.01087 -0.00029 0.00000 -0.01483 -0.01827 1.99260 A2 1.79477 0.00240 0.00000 0.02504 0.02433 1.81909 A3 2.01087 -0.00275 0.00000 -0.02016 -0.01827 1.99260 A4 1.79477 0.00235 0.00000 0.02498 0.02433 1.81909 A5 2.01087 -0.00253 0.00000 -0.01924 -0.01827 1.99260 A6 1.79477 0.00299 0.00000 0.02551 0.02433 1.81909 A7 3.16064 0.00137 0.00000 0.02439 0.01188 3.17252 A8 3.16064 0.00130 0.00000 0.02316 0.01188 3.17252 A9 3.16064 0.00139 0.00000 0.02469 0.01188 3.17252 A10 3.23543 0.00313 0.00000 0.05555 0.05928 3.29471 A11 3.04776 -0.00316 0.00000 -0.05617 -0.05928 2.98848 A12 3.23543 0.00317 0.00000 0.05627 0.05928 3.29471 D1 -2.09440 -0.00156 0.00000 -0.00344 0.00000 -2.09440 D2 2.40711 -0.00693 0.00000 -0.07268 -0.07038 2.33674 D3 -1.93804 -0.00345 0.00000 -0.03618 -0.03519 -1.97322 D4 1.93804 0.00348 0.00000 0.03650 0.03519 1.97322 Item Value Threshold Converged? Maximum Force 0.008477 0.000450 NO RMS Force 0.004462 0.000300 NO Maximum Displacement 0.063314 0.001800 NO RMS Displacement 0.027804 0.001200 NO Predicted change in Energy=-1.453415D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 -0.000000 -0.000000 0.211288 2 6 0 0.000000 1.862876 -0.261005 3 8 0 0.000000 2.977131 -0.424382 4 6 0 1.613298 -0.931438 -0.261005 5 7 0 -0.000000 -0.000000 1.682946 6 6 0 -1.613298 -0.931438 -0.261005 7 8 0 2.578271 -1.488566 -0.424382 8 8 0 -2.578271 -1.488566 -0.424382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mn 0.000000 2 C 1.921813 0.000000 3 O 3.044238 1.126169 0.000000 4 C 1.921813 3.226596 4.231588 0.000000 5 N 1.471658 2.692443 3.647484 2.692443 0.000000 6 C 1.921813 3.226596 4.231588 3.226596 2.692443 7 O 3.044238 4.231588 5.156542 1.126169 3.647484 8 O 3.044238 4.231588 5.156542 4.231588 3.647484 6 7 8 6 C 0.000000 7 O 4.231588 0.000000 8 O 1.126169 5.156542 0.000000 Stoichiometry C3MnNO3 Framework group C3V[C3(MnN),3SGV(CO)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 0.000000 0.000000 0.181834 2 6 0 0.000000 1.862876 -0.290458 3 8 0 0.000000 2.977131 -0.453836 4 6 0 1.613298 -0.931438 -0.290458 5 7 0 0.000000 0.000000 1.653492 6 6 0 -1.613298 -0.931438 -0.290458 7 8 0 2.578271 -1.488566 -0.453836 8 8 0 -2.578271 -1.488566 -0.453836 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5401617 1.5401617 0.9184791 Standard basis: def2TZVPP (5D, 7F) There are 200 symmetry adapted cartesian basis functions of A' symmetry. There are 132 symmetry adapted cartesian basis functions of A" symmetry. There are 166 symmetry adapted basis functions of A' symmetry. There are 115 symmetry adapted basis functions of A" symmetry. 281 basis functions, 487 primitive gaussians, 332 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 481.3663262685 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 4560 NPrTT= 16323 LenC2= 4314 LenP2D= 11605. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 281 RedAO= T EigKep= 2.81D-04 NBF= 166 115 NBsUse= 281 1.00D-06 EigRej= -1.00D+00 NBFU= 166 115 Initial guess from the checkpoint file: "/var/tmp/pbs.2535604.pbs/chk.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) (A1) (E) (E) (?A) (?A) (?A) (A1) (?A) (?A) (?A) (A1) (A1) (E) (E) (?A) (?A) (?A) (A1) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (A1) (E) (E) (E) (E) Virtual (?B) (?B) (?B) (?A) (?A) (?A) (A1) (E) (E) (?A) (?A) (?A) (A1) (?A) (?A) (?A) (?C) (?B) (?B) (?B) (?C) (?C) (?A) (?A) (?A) (?C) (?A) (?A) (?A) (?C) (?C) (E) (E) (E) (E) (E) (E) (A1) (?C) (?A) (?A) (?A) (?A) (?A) (?A) (A1) (?A) (?A) (?A) (A1) (?A) (?A) (?A) (A1) (A1) (?D) (?D) (?D) (?A) (?A) (?D) (?D) (?A) (?D) (?C) (?C) (?C) (?D) (?D) (?D) (?D) (?D) (?D) (?B) (?B) (?B) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?E) (?E) (?A) (?A) (?A) (?C) (?C) (A1) (?C) (?C) (?E) (?B) (?B) (?B) (?C) (?E) (?C) (?C) (A1) (?C) (?C) (?C) (?C) (A1) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (A2) (?C) (?C) (?C) (?C) (A1) (?D) (?D) (?D) (A1) (?C) (?C) (?D) (?C) (A1) (A1) (?C) (?C) (?C) (?C) (?C) (E) (E) (?C) (?C) (?C) (?A) (?A) (?A) (?D) (?D) (?C) (?C) (?C) (A1) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?D) (?D) (?C) (?C) (?C) (A1) (A2) (A1) (?D) (?A) (?A) (?A) (E) (E) (A1) (?E) (?E) (?E) (E) (E) (?E) (?D) (?D) (?D) (?D) (?D) (?D) (?D) (?D) (?D) (?D) (?D) (?D) (?D) (?D) (?D) (?D) (?D) (?D) (?A) (?A) (?A) (?D) (?D) (?D) (?D) (?D) (?D) (?D) (?D) (?D) (?D) (?D) (?D) (?D) (?D) (?D) (?C) (?C) (A1) (?C) (?C) (A2) (A1) (E) (E) (E) (E) (?A) (?A) (?A) (A1) (E) (E) (A1) (A2) (?C) (?C) (?C) (A1) (?A) (?A) (?A) ExpMin= 3.93D-02 ExpMax= 2.77D+05 ExpMxC= 2.68D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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=1178011547. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RM062X) = -1545.60504160 A.U. after 18 cycles NFock= 18 Conv=0.32D-08 -V/T= 2.0021 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 4560 NPrTT= 16323 LenC2= 4314 LenP2D= 11605. LDataN: DoStor=T MaxTD1= 9 Len= 602 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 0.012888423 2 6 0.000000000 0.001221707 -0.004359522 3 8 -0.000000000 -0.000554972 0.001029384 4 6 0.001058029 -0.000610853 -0.004359522 5 7 -0.000000000 -0.000000000 -0.002898010 6 6 -0.001058029 -0.000610853 -0.004359522 7 8 -0.000480620 0.000277486 0.001029384 8 8 0.000480620 0.000277486 0.001029384 ------------------------------------------------------------------- Cartesian Forces: Max 0.012888423 RMS 0.003162981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004496898 RMS 0.001743626 Search for a local minimum. Step number 2 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.05D-03 DEPred=-1.45D-03 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 5.0454D-01 5.1182D-01 Trust test= 1.41D+00 RLast= 1.71D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04214 0.05337 0.05337 0.05337 0.05337 Eigenvalues --- 0.05420 0.07139 0.11891 0.16936 0.18513 Eigenvalues --- 0.18513 0.18770 0.24977 0.25000 0.76320 Eigenvalues --- 1.54235 1.54235 1.57717 RFO step: Lambda=-4.42866661D-04 EMin= 4.21400425D-02 Quartic linear search produced a step of 0.67577. Iteration 1 RMS(Cart)= 0.02844140 RMS(Int)= 0.00124423 Iteration 2 RMS(Cart)= 0.00132733 RMS(Int)= 0.00089681 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00089681 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089681 ClnCor: largest displacement from symmetrization is 7.46D-03 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.63170 0.00147 0.03464 -0.01040 0.02276 3.65447 R2 3.63170 0.00146 0.03464 -0.01045 0.02276 3.65447 R3 2.78103 -0.00290 -0.00295 -0.00391 -0.00685 2.77418 R4 3.63170 0.00145 0.03464 -0.01049 0.02276 3.65447 R5 2.12815 -0.00068 0.00226 -0.00270 -0.00046 2.12770 R6 2.12815 -0.00069 0.00226 -0.00271 -0.00046 2.12770 R7 2.12815 -0.00070 0.00226 -0.00271 -0.00046 2.12770 A1 1.99260 -0.00026 -0.01235 -0.00978 -0.02618 1.96642 A2 1.81909 0.00162 0.01644 0.01458 0.03178 1.85087 A3 1.99260 -0.00201 -0.01235 -0.01259 -0.02618 1.96642 A4 1.81909 0.00159 0.01644 0.01455 0.03178 1.85087 A5 1.99260 -0.00188 -0.01235 -0.01224 -0.02618 1.96642 A6 1.81909 0.00209 0.01644 0.01505 0.03178 1.85087 A7 3.17252 0.00048 0.00803 -0.00009 0.01215 3.18467 A8 3.17252 0.00043 0.00803 -0.00055 0.01215 3.18467 A9 3.17252 0.00049 0.00803 0.00002 0.01215 3.18467 A10 3.29471 0.00119 0.04006 0.00910 0.04771 3.34242 A11 2.98848 -0.00121 -0.04006 -0.00937 -0.04771 2.94077 A12 3.29471 0.00122 0.04006 0.00947 0.04771 3.34242 D1 -2.09440 -0.00111 0.00000 -0.00183 0.00000 -2.09440 D2 2.33674 -0.00450 -0.04756 -0.04105 -0.08821 2.24853 D3 -1.97322 -0.00224 -0.02378 -0.02046 -0.04411 -2.01733 D4 1.97322 0.00226 0.02378 0.02059 0.04411 2.01733 Item Value Threshold Converged? Maximum Force 0.004497 0.000450 NO RMS Force 0.001744 0.000300 NO Maximum Displacement 0.087286 0.001800 NO RMS Displacement 0.029035 0.001200 NO Predicted change in Energy=-5.247282D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 -0.000000 -0.000000 0.257478 2 6 0 0.000000 1.858506 -0.277094 3 8 0 0.000000 2.972811 -0.438461 4 6 0 1.609514 -0.929253 -0.277094 5 7 0 -0.000000 -0.000000 1.725509 6 6 0 -1.609514 -0.929253 -0.277094 7 8 0 2.574530 -1.486405 -0.438461 8 8 0 -2.574530 -1.486405 -0.438461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mn 0.000000 2 C 1.933860 0.000000 3 O 3.053184 1.125928 0.000000 4 C 1.933860 3.219028 4.224059 0.000000 5 N 1.468031 2.732117 3.677006 2.732117 0.000000 6 C 1.933860 3.219028 4.224059 3.219028 2.732117 7 O 3.053184 4.224059 5.149059 1.125928 3.677006 8 O 3.053184 4.224059 5.149059 4.224059 3.677006 6 7 8 6 C 0.000000 7 O 4.224059 0.000000 8 O 1.125928 5.149059 0.000000 Stoichiometry C3MnNO3 Framework group C3V[C3(MnN),3SGV(CO)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 0.000000 0.000000 0.216873 2 6 0 0.000000 1.858506 -0.317699 3 8 0 0.000000 2.972811 -0.479066 4 6 0 1.609514 -0.929253 -0.317699 5 7 0 0.000000 0.000000 1.684904 6 6 0 -1.609514 -0.929253 -0.317699 7 8 0 2.574530 -1.486405 -0.479066 8 8 0 -2.574530 -1.486405 -0.479066 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5259774 1.5259774 0.9215252 Standard basis: def2TZVPP (5D, 7F) There are 200 symmetry adapted cartesian basis functions of A' symmetry. There are 132 symmetry adapted cartesian basis functions of A" symmetry. There are 166 symmetry adapted basis functions of A' symmetry. There are 115 symmetry adapted basis functions of A" symmetry. 281 basis functions, 487 primitive gaussians, 332 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 480.0380003801 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 4560 NPrTT= 16323 LenC2= 4311 LenP2D= 11593. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 281 RedAO= T EigKep= 2.74D-04 NBF= 166 115 NBsUse= 281 1.00D-06 EigRej= -1.00D+00 NBFU= 166 115 Initial guess from the checkpoint file: "/var/tmp/pbs.2535604.pbs/chk.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) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) Virtual (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) ExpMin= 3.93D-02 ExpMax= 2.77D+05 ExpMxC= 2.68D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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=1178011547. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RM062X) = -1545.60573261 A.U. after 14 cycles NFock= 14 Conv=0.27D-08 -V/T= 2.0021 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 4560 NPrTT= 16323 LenC2= 4311 LenP2D= 11593. LDataN: DoStor=T MaxTD1= 9 Len= 602 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 0.001948886 2 6 -0.000000000 -0.000488434 -0.000156054 3 8 -0.000000000 -0.000851613 -0.000282367 4 6 -0.000422997 0.000244217 -0.000156054 5 7 -0.000000000 0.000000000 -0.000633622 6 6 0.000422997 0.000244217 -0.000156054 7 8 -0.000737519 0.000425807 -0.000282367 8 8 0.000737519 0.000425807 -0.000282367 ------------------------------------------------------------------- Cartesian Forces: Max 0.001948886 RMS 0.000555402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001747999 RMS 0.000826476 Search for a local minimum. Step number 3 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -6.91D-04 DEPred=-5.25D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 8.4853D-01 4.8030D-01 Trust test= 1.32D+00 RLast= 1.60D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03565 0.05327 0.05337 0.05337 0.05337 Eigenvalues --- 0.05340 0.06465 0.11666 0.16677 0.18513 Eigenvalues --- 0.18513 0.21415 0.24938 0.25009 0.76210 Eigenvalues --- 1.54235 1.54235 1.58408 RFO step: Lambda=-1.08094269D-04 EMin= 3.56480134D-02 Quartic linear search produced a step of 0.20269. Iteration 1 RMS(Cart)= 0.01804501 RMS(Int)= 0.00027159 Iteration 2 RMS(Cart)= 0.00023811 RMS(Int)= 0.00023466 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00023466 ClnCor: largest displacement from symmetrization is 4.91D-03 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.65447 -0.00117 0.00461 -0.00539 -0.00155 3.65291 R2 3.65447 -0.00116 0.00461 -0.00534 -0.00155 3.65291 R3 2.77418 -0.00063 -0.00139 -0.00055 -0.00194 2.77224 R4 3.65447 -0.00116 0.00461 -0.00529 -0.00155 3.65291 R5 2.12770 -0.00081 -0.00009 -0.00026 -0.00036 2.12734 R6 2.12770 -0.00081 -0.00009 -0.00025 -0.00036 2.12734 R7 2.12770 -0.00080 -0.00009 -0.00025 -0.00036 2.12734 A1 1.96642 -0.00009 -0.00531 -0.00409 -0.01133 1.95508 A2 1.85087 0.00065 0.00644 0.00608 0.01289 1.86376 A3 1.96642 -0.00089 -0.00531 -0.00574 -0.01133 1.95508 A4 1.85087 0.00067 0.00644 0.00611 0.01289 1.86376 A5 1.96642 -0.00097 -0.00531 -0.00617 -0.01133 1.95508 A6 1.85087 0.00094 0.00644 0.00634 0.01289 1.86376 A7 3.18467 -0.00020 0.00246 -0.00385 0.00251 3.18718 A8 3.18467 -0.00018 0.00246 -0.00330 0.00251 3.18718 A9 3.18467 -0.00021 0.00246 -0.00400 0.00251 3.18718 A10 3.34242 -0.00050 0.00967 -0.01064 -0.00254 3.33987 A11 2.94077 0.00052 -0.00967 0.01097 0.00254 2.94331 A12 3.34242 -0.00052 0.00967 -0.01107 -0.00254 3.33987 D1 -2.09440 -0.00055 0.00000 -0.00135 0.00000 -2.09440 D2 2.24853 -0.00175 -0.01788 -0.01608 -0.03455 2.21397 D3 -2.01733 -0.00088 -0.00894 -0.00813 -0.01728 -2.03461 D4 2.01733 0.00087 0.00894 0.00795 0.01728 2.03461 Item Value Threshold Converged? Maximum Force 0.001748 0.000450 NO RMS Force 0.000826 0.000300 NO Maximum Displacement 0.043654 0.001800 NO RMS Displacement 0.018373 0.001200 NO Predicted change in Energy=-7.020015D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 -0.000000 -0.000000 0.280579 2 6 0 0.000000 1.850676 -0.277667 3 8 0 0.000000 2.962634 -0.453265 4 6 0 1.602732 -0.925338 -0.277667 5 7 0 -0.000000 -0.000000 1.747585 6 6 0 -1.602732 -0.925338 -0.277667 7 8 0 2.565716 -1.481317 -0.453265 8 8 0 -2.565716 -1.481317 -0.453265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mn 0.000000 2 C 1.933039 0.000000 3 O 3.052168 1.125738 0.000000 4 C 1.933039 3.205464 4.209027 0.000000 5 N 1.467006 2.743473 3.690656 2.743473 0.000000 6 C 1.933039 3.205464 4.209027 3.205464 2.743473 7 O 3.052168 4.209027 5.131433 1.125738 3.690656 8 O 3.052168 4.209027 5.131433 4.209027 3.690656 6 7 8 6 C 0.000000 7 O 4.209027 0.000000 8 O 1.125738 5.131433 0.000000 Stoichiometry C3MnNO3 Framework group C3V[C3(MnN),3SGV(CO)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 0.000000 0.000000 0.235022 2 6 0 0.000000 1.850676 -0.323224 3 8 0 0.000000 2.962634 -0.498822 4 6 0 1.602732 -0.925338 -0.323224 5 7 0 0.000000 0.000000 1.702028 6 6 0 -1.602732 -0.925338 -0.323224 7 8 0 2.565716 -1.481317 -0.498822 8 8 0 -2.565716 -1.481317 -0.498822 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5243947 1.5243947 0.9282007 Standard basis: def2TZVPP (5D, 7F) There are 200 symmetry adapted cartesian basis functions of A' symmetry. There are 132 symmetry adapted cartesian basis functions of A" symmetry. There are 166 symmetry adapted basis functions of A' symmetry. There are 115 symmetry adapted basis functions of A" symmetry. 281 basis functions, 487 primitive gaussians, 332 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 480.2617341814 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 4560 NPrTT= 16323 LenC2= 4317 LenP2D= 11599. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 281 RedAO= T EigKep= 2.67D-04 NBF= 166 115 NBsUse= 281 1.00D-06 EigRej= -1.00D+00 NBFU= 166 115 Initial guess from the checkpoint file: "/var/tmp/pbs.2535604.pbs/chk.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) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) Virtual (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) ExpMin= 3.93D-02 ExpMax= 2.77D+05 ExpMxC= 2.68D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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=1178011547. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RM062X) = -1545.60584760 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0021 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 4560 NPrTT= 16323 LenC2= 4317 LenP2D= 11599. LDataN: DoStor=T MaxTD1= 9 Len= 602 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 -0.000352462 2 6 -0.000000000 -0.000609514 0.000605122 3 8 -0.000000000 -0.000355268 -0.000513466 4 6 -0.000527854 0.000304757 0.000605122 5 7 -0.000000000 0.000000000 0.000077494 6 6 0.000527854 0.000304757 0.000605122 7 8 -0.000307671 0.000177634 -0.000513466 8 8 0.000307671 0.000177634 -0.000513466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609514 RMS 0.000382582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000955263 RMS 0.000545889 Search for a local minimum. Step number 4 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.15D-04 DEPred=-7.02D-05 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 5.22D-02 DXNew= 8.4853D-01 1.5658D-01 Trust test= 1.64D+00 RLast= 5.22D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02407 0.05220 0.05337 0.05337 0.05337 Eigenvalues --- 0.05338 0.06200 0.11573 0.16585 0.17806 Eigenvalues --- 0.18513 0.18514 0.24820 0.25006 0.76745 Eigenvalues --- 1.54235 1.54235 1.57584 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.43796724D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.21559 -1.21559 Iteration 1 RMS(Cart)= 0.02839002 RMS(Int)= 0.00048233 Iteration 2 RMS(Cart)= 0.00056225 RMS(Int)= 0.00027592 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00027592 ClnCor: largest displacement from symmetrization is 4.34D-03 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.65291 -0.00096 -0.00189 -0.00401 -0.00661 3.64630 R2 3.65291 -0.00095 -0.00189 -0.00396 -0.00661 3.64630 R3 2.77224 0.00008 -0.00235 0.00103 -0.00132 2.77092 R4 3.65291 -0.00094 -0.00189 -0.00392 -0.00661 3.64630 R5 2.12734 -0.00029 -0.00044 0.00023 -0.00021 2.12713 R6 2.12734 -0.00028 -0.00044 0.00024 -0.00021 2.12713 R7 2.12734 -0.00027 -0.00044 0.00024 -0.00021 2.12713 A1 1.95508 -0.00002 -0.01378 0.00092 -0.01422 1.94086 A2 1.86376 0.00031 0.01567 -0.00043 0.01558 1.87934 A3 1.95508 -0.00045 -0.01378 0.00024 -0.01422 1.94086 A4 1.86376 0.00034 0.01567 -0.00040 0.01558 1.87934 A5 1.95508 -0.00055 -0.01378 -0.00013 -0.01422 1.94086 A6 1.86376 0.00049 0.01567 -0.00032 0.01558 1.87934 A7 3.18718 -0.00030 0.00305 -0.00576 0.00014 3.18732 A8 3.18718 -0.00027 0.00305 -0.00532 0.00014 3.18732 A9 3.18718 -0.00031 0.00305 -0.00594 0.00014 3.18732 A10 3.33987 -0.00070 -0.00309 -0.01653 -0.02089 3.31899 A11 2.94331 0.00072 0.00309 0.01686 0.02089 2.96420 A12 3.33987 -0.00073 -0.00309 -0.01695 -0.02089 3.31899 D1 -2.09440 -0.00031 0.00000 -0.00064 0.00000 -2.09440 D2 2.21397 -0.00084 -0.04200 0.00132 -0.04080 2.17318 D3 -2.03461 -0.00043 -0.02100 0.00058 -0.02040 -2.05500 D4 2.03461 0.00041 0.02100 -0.00074 0.02040 2.05500 Item Value Threshold Converged? Maximum Force 0.000955 0.000450 NO RMS Force 0.000546 0.000300 NO Maximum Displacement 0.060330 0.001800 NO RMS Displacement 0.028907 0.001200 NO Predicted change in Energy=-7.077780D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 -0.000000 -0.000000 0.312504 2 6 0 0.000000 1.838422 -0.273439 3 8 0 0.000000 2.945146 -0.478865 4 6 0 1.592120 -0.919211 -0.273439 5 7 0 -0.000000 -0.000000 1.778810 6 6 0 -1.592120 -0.919211 -0.273439 7 8 0 2.550571 -1.472573 -0.478865 8 8 0 -2.550571 -1.472573 -0.478865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mn 0.000000 2 C 1.929540 0.000000 3 O 3.049614 1.125627 0.000000 4 C 1.929540 3.184240 4.184531 0.000000 5 N 1.466306 2.755272 3.710927 2.755272 0.000000 6 C 1.929540 3.184240 4.184531 3.184240 2.755272 7 O 3.049614 4.184531 5.101142 1.125627 3.710927 8 O 3.049614 4.184531 5.101142 4.184531 3.710927 6 7 8 6 C 0.000000 7 O 4.184531 0.000000 8 O 1.125627 5.101142 0.000000 Stoichiometry C3MnNO3 Framework group C3V[C3(MnN),3SGV(CO)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 0.000000 0.000000 0.260483 2 6 0 0.000000 1.838422 -0.325461 3 8 0 0.000000 2.945146 -0.530887 4 6 0 1.592120 -0.919211 -0.325461 5 7 0 0.000000 0.000000 1.726788 6 6 0 -1.592120 -0.919211 -0.325461 7 8 0 2.550571 -1.472573 -0.530887 8 8 0 -2.550571 -1.472573 -0.530887 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5233656 1.5233656 0.9395641 Standard basis: def2TZVPP (5D, 7F) There are 200 symmetry adapted cartesian basis functions of A' symmetry. There are 132 symmetry adapted cartesian basis functions of A" symmetry. There are 166 symmetry adapted basis functions of A' symmetry. There are 115 symmetry adapted basis functions of A" symmetry. 281 basis functions, 487 primitive gaussians, 332 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 480.8217224636 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 4560 NPrTT= 16323 LenC2= 4320 LenP2D= 11608. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 281 RedAO= T EigKep= 2.57D-04 NBF= 166 115 NBsUse= 281 1.00D-06 EigRej= -1.00D+00 NBFU= 166 115 Initial guess from the checkpoint file: "/var/tmp/pbs.2535604.pbs/chk.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) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) Virtual (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) ExpMin= 3.93D-02 ExpMax= 2.77D+05 ExpMxC= 2.68D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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=1178011547. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RM062X) = -1545.60593663 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 2.0021 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 4560 NPrTT= 16323 LenC2= 4320 LenP2D= 11608. LDataN: DoStor=T MaxTD1= 9 Len= 602 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 -0.001495218 2 6 -0.000000000 -0.000220049 0.000805184 3 8 0.000000000 0.000149405 -0.000479676 4 6 -0.000190568 0.000110024 0.000805184 5 7 -0.000000000 -0.000000000 0.000518693 6 6 0.000190568 0.000110024 0.000805184 7 8 0.000129388 -0.000074702 -0.000479676 8 8 -0.000129388 -0.000074702 -0.000479676 ------------------------------------------------------------------- Cartesian Forces: Max 0.001495218 RMS 0.000472237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000576120 RMS 0.000273646 Search for a local minimum. Step number 5 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.90D-05 DEPred=-7.08D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 7.26D-02 DXNew= 8.4853D-01 2.1785D-01 Trust test= 1.26D+00 RLast= 7.26D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01973 0.04885 0.05337 0.05337 0.05337 Eigenvalues --- 0.05338 0.05512 0.11459 0.16247 0.17068 Eigenvalues --- 0.18513 0.18513 0.24804 0.25003 0.76873 Eigenvalues --- 1.54235 1.54235 1.59184 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-3.32906350D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.86078 -2.00000 1.13922 Iteration 1 RMS(Cart)= 0.01098891 RMS(Int)= 0.00031767 Iteration 2 RMS(Cart)= 0.00020678 RMS(Int)= 0.00027423 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00027423 ClnCor: largest displacement from symmetrization is 3.12D-03 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.64630 -0.00017 -0.00392 0.00088 -0.00364 3.64266 R2 3.64630 -0.00016 -0.00392 0.00089 -0.00364 3.64266 R3 2.77092 0.00052 0.00107 -0.00012 0.00095 2.77186 R4 3.64630 -0.00016 -0.00392 0.00089 -0.00364 3.64266 R5 2.12713 0.00022 0.00023 0.00002 0.00024 2.12737 R6 2.12713 0.00023 0.00023 0.00002 0.00024 2.12737 R7 2.12713 0.00023 0.00023 0.00002 0.00024 2.12737 A1 1.94086 0.00004 0.00067 -0.00277 -0.00149 1.93937 A2 1.87934 -0.00004 -0.00128 0.00289 0.00160 1.88094 A3 1.94086 0.00006 0.00067 -0.00261 -0.00149 1.93937 A4 1.87934 -0.00002 -0.00128 0.00289 0.00160 1.88094 A5 1.94086 -0.00001 0.00067 -0.00263 -0.00149 1.93937 A6 1.87934 -0.00003 -0.00128 0.00282 0.00160 1.88094 A7 3.18732 -0.00028 -0.00274 -0.00247 -0.00369 3.18363 A8 3.18732 -0.00026 -0.00274 -0.00246 -0.00369 3.18363 A9 3.18732 -0.00028 -0.00274 -0.00252 -0.00369 3.18363 A10 3.31899 -0.00056 -0.01508 -0.00661 -0.02237 3.29661 A11 2.96420 0.00057 0.01508 0.00665 0.02237 2.98657 A12 3.31899 -0.00058 -0.01508 -0.00664 -0.02237 3.29661 D1 -2.09440 -0.00001 -0.00000 0.00009 0.00000 -2.09440 D2 2.17318 0.00009 0.00424 -0.00747 -0.00412 2.16905 D3 -2.05500 0.00004 0.00212 -0.00374 -0.00206 -2.05707 D4 2.05500 -0.00005 -0.00212 0.00373 0.00206 2.05707 Item Value Threshold Converged? Maximum Force 0.000576 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.022420 0.001800 NO RMS Displacement 0.011191 0.001200 NO Predicted change in Energy=-1.406447D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 -0.000000 -0.000000 0.320766 2 6 0 0.000000 1.835650 -0.267524 3 8 0 0.000000 2.939056 -0.490730 4 6 0 1.589719 -0.917825 -0.267524 5 7 0 -0.000000 -0.000000 1.787573 6 6 0 -1.589719 -0.917825 -0.267524 7 8 0 2.545297 -1.469528 -0.490730 8 8 0 -2.545297 -1.469528 -0.490730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mn 0.000000 2 C 1.927614 0.000000 3 O 3.049029 1.125756 0.000000 4 C 1.927614 3.179439 4.177626 0.000000 5 N 1.466807 2.755547 3.718698 2.755547 0.000000 6 C 1.927614 3.179439 4.177626 3.179439 2.755547 7 O 3.049029 4.177626 5.090595 1.125756 3.718698 8 O 3.049029 4.177626 5.090595 4.177626 3.718698 6 7 8 6 C 0.000000 7 O 4.177626 0.000000 8 O 1.125756 5.090595 0.000000 Stoichiometry C3MnNO3 Framework group C3V[C3(MnN),3SGV(CO)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 0.000000 0.000000 0.267533 2 6 0 0.000000 1.835650 -0.320757 3 8 0 0.000000 2.939056 -0.543962 4 6 0 1.589719 -0.917825 -0.320757 5 7 0 0.000000 0.000000 1.734341 6 6 0 -1.589719 -0.917825 -0.320757 7 8 0 2.545297 -1.469528 -0.543962 8 8 0 -2.545297 -1.469528 -0.543962 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5229439 1.5229439 0.9432221 Standard basis: def2TZVPP (5D, 7F) There are 200 symmetry adapted cartesian basis functions of A' symmetry. There are 132 symmetry adapted cartesian basis functions of A" symmetry. There are 166 symmetry adapted basis functions of A' symmetry. There are 115 symmetry adapted basis functions of A" symmetry. 281 basis functions, 487 primitive gaussians, 332 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 481.0118216813 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 4560 NPrTT= 16323 LenC2= 4323 LenP2D= 11605. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 281 RedAO= T EigKep= 2.55D-04 NBF= 166 115 NBsUse= 281 1.00D-06 EigRej= -1.00D+00 NBFU= 166 115 Initial guess from the checkpoint file: "/var/tmp/pbs.2535604.pbs/chk.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) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) Virtual (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) ExpMin= 3.93D-02 ExpMax= 2.77D+05 ExpMxC= 2.68D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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=1178011547. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. EnCoef did 3 forward-backward iterations SCF Done: E(RM062X) = -1545.60595979 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0021 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 4560 NPrTT= 16323 LenC2= 4323 LenP2D= 11605. LDataN: DoStor=T MaxTD1= 9 Len= 602 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 0.000046163 2 6 0.000000000 0.000177262 0.000025737 3 8 0.000000000 0.000032794 -0.000065858 4 6 0.000153514 -0.000088631 0.000025737 5 7 -0.000000000 -0.000000000 0.000074200 6 6 -0.000153514 -0.000088631 0.000025737 7 8 0.000028401 -0.000016397 -0.000065858 8 8 -0.000028401 -0.000016397 -0.000065858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177262 RMS 0.000070748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000213419 RMS 0.000085655 Search for a local minimum. Step number 6 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.32D-05 DEPred=-1.41D-05 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 4.03D-02 DXNew= 8.4853D-01 1.2087D-01 Trust test= 1.65D+00 RLast= 4.03D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01729 0.03730 0.05337 0.05337 0.05337 Eigenvalues --- 0.05338 0.05474 0.11447 0.16295 0.18512 Eigenvalues --- 0.18513 0.19708 0.24813 0.25016 0.76358 Eigenvalues --- 1.54235 1.54235 1.59970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-1.38001432D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.76663 -1.56221 1.74710 -0.95153 Iteration 1 RMS(Cart)= 0.00259129 RMS(Int)= 0.00022063 Iteration 2 RMS(Cart)= 0.00000627 RMS(Int)= 0.00022058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022058 ClnCor: largest displacement from symmetrization is 6.03D-04 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.64266 0.00021 0.00099 0.00040 0.00153 3.64419 R2 3.64266 0.00021 0.00099 0.00041 0.00153 3.64419 R3 2.77186 0.00007 -0.00006 0.00007 0.00000 2.77187 R4 3.64266 0.00021 0.00099 0.00041 0.00153 3.64419 R5 2.12737 0.00004 0.00001 -0.00001 0.00000 2.12737 R6 2.12737 0.00004 0.00001 -0.00001 0.00000 2.12737 R7 2.12737 0.00005 0.00001 -0.00001 0.00000 2.12737 A1 1.93937 0.00000 -0.00061 0.00015 -0.00109 1.93828 A2 1.88094 0.00000 0.00110 -0.00003 0.00116 1.88210 A3 1.93937 -0.00000 -0.00061 -0.00004 -0.00109 1.93828 A4 1.88094 0.00000 0.00110 -0.00003 0.00116 1.88210 A5 1.93937 -0.00001 -0.00061 -0.00010 -0.00109 1.93828 A6 1.88094 0.00001 0.00110 0.00005 0.00116 1.88210 A7 3.18363 -0.00004 -0.00055 0.00037 -0.00037 3.18327 A8 3.18363 -0.00004 -0.00055 0.00046 -0.00037 3.18327 A9 3.18363 -0.00004 -0.00055 0.00036 -0.00037 3.18327 A10 3.29661 -0.00007 -0.00295 -0.00011 -0.00299 3.29362 A11 2.98657 0.00007 0.00295 0.00014 0.00299 2.98957 A12 3.29661 -0.00008 -0.00295 -0.00016 -0.00299 3.29362 D1 -2.09440 -0.00001 0.00000 -0.00015 0.00000 -2.09440 D2 2.16905 -0.00001 -0.00358 0.00009 -0.00300 2.16606 D3 -2.05707 -0.00001 -0.00179 0.00003 -0.00150 -2.05856 D4 2.05707 0.00000 0.00179 -0.00006 0.00150 2.05856 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.005780 0.001800 NO RMS Displacement 0.002561 0.001200 NO Predicted change in Energy=-5.280202D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 -0.000000 -0.000000 0.323824 2 6 0 0.000000 1.835733 -0.266849 3 8 0 0.000000 2.938462 -0.493380 4 6 0 1.589791 -0.917866 -0.266849 5 7 0 -0.000000 -0.000000 1.790632 6 6 0 -1.589791 -0.917866 -0.266849 7 8 0 2.544783 -1.469231 -0.493380 8 8 0 -2.544783 -1.469231 -0.493380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mn 0.000000 2 C 1.928422 0.000000 3 O 3.049981 1.125757 0.000000 4 C 1.928422 3.179583 4.177322 0.000000 5 N 1.466808 2.757380 3.721730 2.757380 0.000000 6 C 1.928422 3.179583 4.177322 3.179583 2.757380 7 O 3.049981 4.177322 5.089566 1.125757 3.721730 8 O 3.049981 4.177322 5.089566 4.177322 3.721730 6 7 8 6 C 0.000000 7 O 4.177322 0.000000 8 O 1.125757 5.089566 0.000000 Stoichiometry C3MnNO3 Framework group C3V[C3(MnN),3SGV(CO)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 0.000000 0.000000 0.269964 2 6 0 -0.000000 1.835733 -0.320709 3 8 0 -0.000000 2.938462 -0.547240 4 6 0 1.589791 -0.917866 -0.320709 5 7 0 0.000000 0.000000 1.736772 6 6 0 -1.589791 -0.917866 -0.320709 7 8 0 2.544783 -1.469231 -0.547240 8 8 0 -2.544783 -1.469231 -0.547240 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5216508 1.5216508 0.9434978 Standard basis: def2TZVPP (5D, 7F) There are 200 symmetry adapted cartesian basis functions of A' symmetry. There are 132 symmetry adapted cartesian basis functions of A" symmetry. There are 166 symmetry adapted basis functions of A' symmetry. There are 115 symmetry adapted basis functions of A" symmetry. 281 basis functions, 487 primitive gaussians, 332 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 480.8978017076 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 4560 NPrTT= 16323 LenC2= 4323 LenP2D= 11605. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 281 RedAO= T EigKep= 2.55D-04 NBF= 166 115 NBsUse= 281 1.00D-06 EigRej= -1.00D+00 NBFU= 166 115 Initial guess from the checkpoint file: "/var/tmp/pbs.2535604.pbs/chk.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) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) Virtual (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=1178011547. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RM062X) = -1545.60596069 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0021 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 4560 NPrTT= 16323 LenC2= 4323 LenP2D= 11605. LDataN: DoStor=T MaxTD1= 9 Len= 602 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 -0.000127195 2 6 0.000000000 0.000037135 0.000042246 3 8 0.000000000 0.000002115 -0.000018530 4 6 0.000032160 -0.000018568 0.000042246 5 7 -0.000000000 -0.000000000 0.000056047 6 6 -0.000032160 -0.000018568 0.000042246 7 8 0.000001832 -0.000001058 -0.000018530 8 8 -0.000001832 -0.000001058 -0.000018530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127195 RMS 0.000035269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056047 RMS 0.000023900 Search for a local minimum. Step number 7 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -8.99D-07 DEPred=-5.28D-07 R= 1.70D+00 Trust test= 1.70D+00 RLast= 7.44D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.01762 0.03621 0.05337 0.05337 0.05337 Eigenvalues --- 0.05338 0.05725 0.11439 0.12608 0.16428 Eigenvalues --- 0.18513 0.18513 0.24792 0.25009 0.76068 Eigenvalues --- 1.54235 1.54235 1.59196 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-2.07020692D-07. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.07685 -0.02521 -0.09702 0.04538 0.00000 Iteration 1 RMS(Cart)= 0.00066739 RMS(Int)= 0.00000884 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000884 ClnCor: largest displacement from symmetrization is 3.89D-05 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.64419 0.00003 0.00023 0.00000 0.00023 3.64441 R2 3.64419 0.00003 0.00023 0.00000 0.00023 3.64441 R3 2.77187 0.00006 0.00011 0.00002 0.00012 2.77199 R4 3.64419 0.00003 0.00023 0.00000 0.00023 3.64441 R5 2.12737 0.00001 0.00002 -0.00002 0.00000 2.12738 R6 2.12737 0.00001 0.00002 -0.00002 0.00000 2.12738 R7 2.12737 0.00001 0.00002 -0.00002 0.00000 2.12738 A1 1.93828 0.00001 0.00048 -0.00000 0.00051 1.93879 A2 1.88210 -0.00002 -0.00054 -0.00000 -0.00054 1.88156 A3 1.93828 0.00003 0.00048 0.00000 0.00051 1.93879 A4 1.88210 -0.00002 -0.00054 -0.00000 -0.00054 1.88156 A5 1.93828 0.00002 0.00048 0.00000 0.00051 1.93879 A6 1.88210 -0.00002 -0.00054 -0.00000 -0.00054 1.88156 A7 3.18327 -0.00001 -0.00022 0.00002 -0.00018 3.18308 A8 3.18327 -0.00001 -0.00022 0.00002 -0.00018 3.18308 A9 3.18327 -0.00001 -0.00022 0.00002 -0.00018 3.18308 A10 3.29362 -0.00002 -0.00044 -0.00000 -0.00045 3.29317 A11 2.98957 0.00002 0.00044 0.00000 0.00045 2.99002 A12 3.29362 -0.00002 -0.00044 -0.00000 -0.00045 3.29317 D1 -2.09440 0.00001 0.00000 0.00000 0.00000 -2.09440 D2 2.16606 0.00004 0.00141 0.00000 0.00139 2.16744 D3 -2.05856 0.00002 0.00070 0.00000 0.00069 -2.05787 D4 2.05856 -0.00002 -0.00070 -0.00000 -0.00069 2.05787 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001505 0.001800 YES RMS Displacement 0.000664 0.001200 YES Predicted change in Energy=-1.025258D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9284 -DE/DX = 0.0 ! ! R2 R(1,4) 1.9284 -DE/DX = 0.0 ! ! R3 R(1,5) 1.4668 -DE/DX = 0.0001 ! ! R4 R(1,6) 1.9284 -DE/DX = 0.0 ! ! R5 R(2,3) 1.1258 -DE/DX = 0.0 ! ! R6 R(4,7) 1.1258 -DE/DX = 0.0 ! ! R7 R(6,8) 1.1258 -DE/DX = 0.0 ! ! A1 A(2,1,4) 111.0555 -DE/DX = 0.0 ! ! A2 A(2,1,5) 107.8363 -DE/DX = 0.0 ! ! A3 A(2,1,6) 111.0555 -DE/DX = 0.0 ! ! A4 A(4,1,5) 107.8363 -DE/DX = 0.0 ! ! A5 A(4,1,6) 111.0555 -DE/DX = 0.0 ! ! A6 A(5,1,6) 107.8363 -DE/DX = 0.0 ! ! A7 L(1,2,3,7,-1) 182.3878 -DE/DX = 0.0 ! ! A8 L(1,4,7,3,-1) 182.3878 -DE/DX = 0.0 ! ! A9 L(1,6,8,3,-1) 182.3878 -DE/DX = 0.0 ! ! A10 L(1,2,3,7,-2) 188.7105 -DE/DX = 0.0 ! ! A11 L(1,4,7,3,-2) 171.2895 -DE/DX = 0.0 ! ! A12 L(1,6,8,3,-2) 188.7105 -DE/DX = 0.0 ! ! D1 D(2,1,5,4) -120.0 -DE/DX = 0.0 ! ! D2 D(2,1,6,4) 124.1059 -DE/DX = 0.0 ! ! D3 D(2,1,6,5) -117.9471 -DE/DX = 0.0 ! ! D4 D(4,1,6,5) 117.9471 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 -0.000000 -0.000000 0.323824 2 6 0 0.000000 1.835733 -0.266849 3 8 0 0.000000 2.938462 -0.493380 4 6 0 1.589791 -0.917866 -0.266849 5 7 0 -0.000000 -0.000000 1.790632 6 6 0 -1.589791 -0.917866 -0.266849 7 8 0 2.544783 -1.469231 -0.493380 8 8 0 -2.544783 -1.469231 -0.493380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mn 0.000000 2 C 1.928422 0.000000 3 O 3.049981 1.125757 0.000000 4 C 1.928422 3.179583 4.177322 0.000000 5 N 1.466808 2.757380 3.721730 2.757380 0.000000 6 C 1.928422 3.179583 4.177322 3.179583 2.757380 7 O 3.049981 4.177322 5.089566 1.125757 3.721730 8 O 3.049981 4.177322 5.089566 4.177322 3.721730 6 7 8 6 C 0.000000 7 O 4.177322 0.000000 8 O 1.125757 5.089566 0.000000 Stoichiometry C3MnNO3 Framework group C3V[C3(MnN),3SGV(CO)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 0.000000 0.000000 0.269964 2 6 0 -0.000000 1.835733 -0.320709 3 8 0 -0.000000 2.938462 -0.547240 4 6 0 1.589791 -0.917866 -0.320709 5 7 0 0.000000 0.000000 1.736772 6 6 0 -1.589791 -0.917866 -0.320709 7 8 0 2.544783 -1.469231 -0.547240 8 8 0 -2.544783 -1.469231 -0.547240 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5216508 1.5216508 0.9434978 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) Virtual (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -237.28669 -27.92041 -24.00369 -23.98389 -23.98389 Alpha occ. eigenvalues -- -19.74468 -19.74468 -19.74468 -14.77658 -10.68459 Alpha occ. eigenvalues -- -10.68459 -10.68458 -3.39924 -2.25709 -2.20552 Alpha occ. eigenvalues -- -2.20552 -1.30532 -1.30517 -1.30517 -0.81802 Alpha occ. eigenvalues -- -0.69326 -0.68706 -0.68706 -0.57723 -0.57723 Alpha occ. eigenvalues -- -0.57358 -0.57177 -0.57177 -0.57066 -0.56286 Alpha occ. eigenvalues -- -0.52688 -0.52688 -0.40193 -0.40193 -0.39957 Alpha occ. eigenvalues -- -0.29597 -0.29597 Alpha virt. eigenvalues -- -0.07671 0.00107 0.00107 0.01688 0.02266 Alpha virt. eigenvalues -- 0.02266 0.03258 0.05233 0.05233 0.11074 Alpha virt. eigenvalues -- 0.11846 0.11846 0.17051 0.18981 0.21956 Alpha virt. eigenvalues -- 0.21956 0.24095 0.24095 0.24915 0.28046 Alpha virt. eigenvalues -- 0.28076 0.28076 0.31463 0.31581 0.31595 Alpha virt. eigenvalues -- 0.31595 0.35867 0.37296 0.37296 0.40953 Alpha virt. eigenvalues -- 0.40953 0.47688 0.48391 0.52674 0.52674 Alpha virt. eigenvalues -- 0.53473 0.53473 0.59763 0.59763 0.61132 Alpha virt. eigenvalues -- 0.61132 0.61609 0.62906 0.67374 0.67374 Alpha virt. eigenvalues -- 0.69000 0.69505 0.74890 0.74890 0.74895 Alpha virt. eigenvalues -- 0.79076 0.79076 0.79733 0.80918 0.81611 Alpha virt. eigenvalues -- 0.81611 0.86855 0.86855 0.91970 0.93533 Alpha virt. eigenvalues -- 0.93533 0.95902 1.02415 1.02415 1.09793 Alpha virt. eigenvalues -- 1.09896 1.09896 1.18542 1.26820 1.26820 Alpha virt. eigenvalues -- 1.33948 1.33948 1.34813 1.38048 1.38048 Alpha virt. eigenvalues -- 1.40286 1.42427 1.42427 1.44631 1.44739 Alpha virt. eigenvalues -- 1.44739 1.48602 1.53024 1.53181 1.53181 Alpha virt. eigenvalues -- 1.54826 1.55842 1.55842 1.63577 1.63577 Alpha virt. eigenvalues -- 1.65855 1.72822 1.72822 1.77528 1.90014 Alpha virt. eigenvalues -- 1.90014 1.92051 1.98995 1.98995 2.07412 Alpha virt. eigenvalues -- 2.16605 2.16605 2.21631 2.25736 2.25736 Alpha virt. eigenvalues -- 2.27423 2.32363 2.33329 2.33329 2.34431 Alpha virt. eigenvalues -- 2.49045 2.49045 2.52218 2.59817 2.59817 Alpha virt. eigenvalues -- 2.61954 2.62331 2.62331 2.62832 2.63658 Alpha virt. eigenvalues -- 2.63658 2.65676 2.72306 2.72306 2.77161 Alpha virt. eigenvalues -- 2.81250 2.81250 2.81609 2.88480 2.89204 Alpha virt. eigenvalues -- 2.89204 2.93988 2.93988 2.95446 2.97322 Alpha virt. eigenvalues -- 2.97322 2.97829 2.98503 2.98503 2.99545 Alpha virt. eigenvalues -- 3.01191 3.03028 3.03028 3.05817 3.05817 Alpha virt. eigenvalues -- 3.07164 3.07447 3.07447 3.09278 3.11565 Alpha virt. eigenvalues -- 3.12850 3.12850 3.28622 3.28622 3.38065 Alpha virt. eigenvalues -- 3.45408 3.45408 3.45723 3.50606 3.50606 Alpha virt. eigenvalues -- 3.71898 3.72881 3.72881 3.73672 3.74519 Alpha virt. eigenvalues -- 3.77127 3.77127 3.92467 3.93324 4.01006 Alpha virt. eigenvalues -- 4.01280 4.01280 4.12442 4.12442 4.52451 Alpha virt. eigenvalues -- 4.52451 4.58565 4.66680 4.66680 4.77841 Alpha virt. eigenvalues -- 4.77841 4.96611 5.05350 5.05350 5.08677 Alpha virt. eigenvalues -- 5.08696 5.08696 5.08720 5.08720 5.08721 Alpha virt. eigenvalues -- 5.47754 5.49220 5.49220 5.50474 5.50474 Alpha virt. eigenvalues -- 5.51353 6.03608 6.19715 6.20077 6.20077 Alpha virt. eigenvalues -- 6.23500 6.23720 6.23720 6.24077 6.24077 Alpha virt. eigenvalues -- 6.24298 6.28559 6.28559 6.29300 6.56589 Alpha virt. eigenvalues -- 6.58506 6.58506 6.67003 6.67204 6.67204 Alpha virt. eigenvalues -- 6.68057 6.69579 6.69579 7.01653 7.07127 Alpha virt. eigenvalues -- 7.07127 7.18873 7.24871 7.24871 7.26804 Alpha virt. eigenvalues -- 7.28974 7.28974 7.62488 7.62488 7.64335 Alpha virt. eigenvalues -- 8.32951 8.40322 8.40322 8.46317 8.57395 Alpha virt. eigenvalues -- 8.57395 8.62591 22.76134 22.98310 22.98310 Alpha virt. eigenvalues -- 31.97363 43.88923 43.88923 43.90344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mn 23.758952 0.265735 -0.036946 0.265735 0.639793 0.265735 2 C 0.265735 4.976298 0.658408 -0.023392 -0.011746 -0.023392 3 O -0.036946 0.658408 7.387626 0.000102 -0.001782 0.000102 4 C 0.265735 -0.023392 0.000102 4.976298 -0.011746 -0.023392 5 N 0.639793 -0.011746 -0.001782 -0.011746 6.766693 -0.011746 6 C 0.265735 -0.023392 0.000102 -0.023392 -0.011746 4.976298 7 O -0.036946 0.000102 0.000018 0.658408 -0.001782 0.000102 8 O -0.036946 0.000102 0.000018 0.000102 -0.001782 0.658408 7 8 1 Mn -0.036946 -0.036946 2 C 0.000102 0.000102 3 O 0.000018 0.000018 4 C 0.658408 0.000102 5 N -0.001782 -0.001782 6 C 0.000102 0.658408 7 O 7.387626 0.000018 8 O 0.000018 7.387626 Mulliken charges: 1 1 Mn -0.085113 2 C 0.157885 3 O -0.007546 4 C 0.157885 5 N -0.365902 6 C 0.157885 7 O -0.007546 8 O -0.007546 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mn -0.085113 2 C 0.157885 3 O -0.007546 4 C 0.157885 5 N -0.365902 6 C 0.157885 7 O -0.007546 8 O -0.007546 Electronic spatial extent (au): = 1191.3659 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.6258 Tot= 2.6258 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.6400 YY= -53.6400 ZZ= -54.8434 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4011 YY= 0.4011 ZZ= -0.8023 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -5.9974 ZZZ= -12.2100 XYY= 0.0000 XXY= 5.9974 XXZ= 1.8722 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.8722 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -641.6604 YYYY= -641.6604 ZZZZ= -213.6010 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 7.2294 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -213.8868 XXZZ= -135.5402 YYZZ= -135.5402 XXYZ= -7.2294 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 4.808978017076D+02 E-N=-4.622443749658D+03 KE= 1.542362312754D+03 Symmetry A' KE= 1.282863079931D+03 Symmetry A" KE= 2.594992328230D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /BNDIDX / : Print bond indices based on the NAO density matrix Analyzing the SCF density Job title: FUZHUD Storage needed: 238169 in NPA, 316815 in NBO (********** available) GSVD: LWork= 15601 too small for GESVD, short by 109535 words or 109535 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Mn 1 S Cor( 1S) 2.00000 -231.26340 2 Mn 1 S Cor( 2S) 1.99999 -32.64522 3 Mn 1 S Cor( 3S) 1.98017 -4.52354 4 Mn 1 S Val( 4S) 0.39175 0.14892 5 Mn 1 S Ryd( 6S) 0.00038 1.77636 6 Mn 1 S Ryd( 5S) 0.00013 1.29540 7 Mn 1 px Cor( 2p) 2.00000 -23.93038 8 Mn 1 px Cor( 3p) 1.99729 -2.23276 9 Mn 1 px Val( 4p) 0.43674 0.22335 10 Mn 1 px Ryd( 5p) 0.00095 0.91270 11 Mn 1 px Ryd( 6p) 0.00013 2.58672 12 Mn 1 py Cor( 2p) 2.00000 -23.93038 13 Mn 1 py Cor( 3p) 1.99729 -2.23276 14 Mn 1 py Val( 4p) 0.43674 0.22335 15 Mn 1 py Ryd( 5p) 0.00095 0.91270 16 Mn 1 py Ryd( 6p) 0.00013 2.58672 17 Mn 1 pz Cor( 2p) 2.00000 -23.95040 18 Mn 1 pz Cor( 3p) 1.97097 -2.24311 19 Mn 1 pz Val( 4p) 0.25226 0.18575 20 Mn 1 pz Ryd( 5p) 0.00048 0.98281 21 Mn 1 pz Ryd( 6p) 0.00052 2.41606 22 Mn 1 dxy Val( 3d) 1.60883 -0.26457 23 Mn 1 dxy Ryd( 4d) 0.00267 0.91188 24 Mn 1 dxy Ryd( 5d) 0.00007 1.93323 25 Mn 1 dxy Ryd( 6d) 0.00007 2.41839 26 Mn 1 dxz Val( 3d) 1.14479 -0.20006 27 Mn 1 dxz Ryd( 4d) 0.00197 0.82956 28 Mn 1 dxz Ryd( 5d) 0.00027 1.99396 29 Mn 1 dxz Ryd( 6d) 0.00009 2.35825 30 Mn 1 dyz Val( 3d) 1.14479 -0.20006 31 Mn 1 dyz Ryd( 4d) 0.00197 0.82956 32 Mn 1 dyz Ryd( 5d) 0.00027 1.99396 33 Mn 1 dyz Ryd( 6d) 0.00009 2.35825 34 Mn 1 dx2y2 Val( 3d) 1.60883 -0.26457 35 Mn 1 dx2y2 Ryd( 4d) 0.00267 0.91188 36 Mn 1 dx2y2 Ryd( 5d) 0.00007 1.93323 37 Mn 1 dx2y2 Ryd( 6d) 0.00007 2.41839 38 Mn 1 dz2 Val( 3d) 1.17290 -0.28951 39 Mn 1 dz2 Ryd( 4d) 0.00381 0.74611 40 Mn 1 dz2 Ryd( 5d) 0.00005 2.05752 41 Mn 1 dz2 Ryd( 6d) 0.00006 2.48983 42 Mn 1 f(0) Ryd( 4f) 0.00071 2.69968 43 Mn 1 f(0) Ryd( 5f) 0.00005 8.34196 44 Mn 1 f(C1) Ryd( 4f) 0.00136 2.66041 45 Mn 1 f(C1) Ryd( 5f) 0.00001 8.28596 46 Mn 1 f(S1) Ryd( 4f) 0.00136 2.66041 47 Mn 1 f(S1) Ryd( 5f) 0.00001 8.28596 48 Mn 1 f(C2) Ryd( 4f) 0.00015 2.55335 49 Mn 1 f(C2) Ryd( 5f) 0.00001 8.24563 50 Mn 1 f(S2) Ryd( 4f) 0.00015 2.55335 51 Mn 1 f(S2) Ryd( 5f) 0.00001 8.24563 52 Mn 1 f(C3) Ryd( 4f) 0.00000 2.43186 53 Mn 1 f(C3) Ryd( 5f) 0.00000 8.19865 54 Mn 1 f(S3) Ryd( 4f) 0.00008 2.73460 55 Mn 1 f(S3) Ryd( 5f) 0.00001 8.36103 56 Mn 1 g(0) Ryd( 5g) 0.00006 7.29243 57 Mn 1 g(C1) Ryd( 5g) 0.00009 7.30938 58 Mn 1 g(S1) Ryd( 5g) 0.00009 7.30938 59 Mn 1 g(C2) Ryd( 5g) 0.00001 7.15607 60 Mn 1 g(S2) Ryd( 5g) 0.00001 7.15607 61 Mn 1 g(C3) Ryd( 5g) 0.00000 7.13123 62 Mn 1 g(S3) Ryd( 5g) 0.00000 7.16762 63 Mn 1 g(C4) Ryd( 5g) 0.00000 7.19423 64 Mn 1 g(S4) Ryd( 5g) 0.00000 7.19423 65 C 2 S Cor( 1S) 1.99945 -10.53670 66 C 2 S Val( 2S) 1.22467 -0.39857 67 C 2 S Ryd( 3S) 0.03280 1.40834 68 C 2 S Ryd( 4S) 0.00004 2.21602 69 C 2 S Ryd( 5S) 0.00001 20.41915 70 C 2 px Val( 2p) 0.58529 -0.10534 71 C 2 px Ryd( 4p) 0.00134 1.03160 72 C 2 px Ryd( 3p) 0.00010 0.87702 73 C 2 py Val( 2p) 0.81103 0.01381 74 C 2 py Ryd( 4p) 0.01341 1.40486 75 C 2 py Ryd( 3p) 0.00018 1.19190 76 C 2 pz Val( 2p) 0.54241 -0.09647 77 C 2 pz Ryd( 4p) 0.00154 1.05270 78 C 2 pz Ryd( 3p) 0.00014 0.86295 79 C 2 dxy Ryd( 4d) 0.00137 3.35897 80 C 2 dxy Ryd( 3d) 0.00007 2.33673 81 C 2 dxz Ryd( 4d) 0.00008 2.47962 82 C 2 dxz Ryd( 3d) 0.00002 1.60443 83 C 2 dyz Ryd( 4d) 0.00104 3.34971 84 C 2 dyz Ryd( 3d) 0.00010 2.34830 85 C 2 dx2y2 Ryd( 4d) 0.00041 3.12029 86 C 2 dx2y2 Ryd( 3d) 0.00032 2.42818 87 C 2 dz2 Ryd( 4d) 0.00027 2.72562 88 C 2 dz2 Ryd( 3d) 0.00011 2.00465 89 C 2 f(0) Ryd( 4f) 0.00004 2.98864 90 C 2 f(C1) Ryd( 4f) 0.00001 2.71312 91 C 2 f(S1) Ryd( 4f) 0.00006 3.32564 92 C 2 f(C2) Ryd( 4f) 0.00007 3.21816 93 C 2 f(S2) Ryd( 4f) 0.00001 3.05797 94 C 2 f(C3) Ryd( 4f) 0.00014 3.35430 95 C 2 f(S3) Ryd( 4f) 0.00020 3.45526 96 O 3 S Cor( 1S) 1.99975 -19.43576 97 O 3 S Val( 2S) 1.69445 -1.13172 98 O 3 S Ryd( 3S) 0.00078 1.17506 99 O 3 S Ryd( 4S) 0.00002 7.39159 100 O 3 S Ryd( 5S) 0.00000 39.20921 101 O 3 px Val( 2p) 1.55120 -0.40880 102 O 3 px Ryd( 3p) 0.00125 0.66454 103 O 3 px Ryd( 4p) 0.00001 2.81694 104 O 3 py Val( 2p) 1.66424 -0.50441 105 O 3 py Ryd( 3p) 0.00042 0.60878 106 O 3 py Ryd( 4p) 0.00018 4.05605 107 O 3 pz Val( 2p) 1.47918 -0.40219 108 O 3 pz Ryd( 3p) 0.00012 0.66138 109 O 3 pz Ryd( 4p) 0.00002 2.86046 110 O 3 dxy Ryd( 3d) 0.00796 1.64847 111 O 3 dxy Ryd( 4d) 0.00003 6.31640 112 O 3 dxz Ryd( 3d) 0.00030 1.48593 113 O 3 dxz Ryd( 4d) 0.00000 6.10956 114 O 3 dyz Ryd( 3d) 0.00848 1.70967 115 O 3 dyz Ryd( 4d) 0.00000 6.34659 116 O 3 dx2y2 Ryd( 3d) 0.00996 1.96810 117 O 3 dx2y2 Ryd( 4d) 0.00001 6.44135 118 O 3 dz2 Ryd( 3d) 0.00356 1.63106 119 O 3 dz2 Ryd( 4d) 0.00000 6.21830 120 O 3 f(0) Ryd( 4f) 0.00011 5.33891 121 O 3 f(C1) Ryd( 4f) 0.00001 5.11772 122 O 3 f(S1) Ryd( 4f) 0.00019 5.62570 123 O 3 f(C2) Ryd( 4f) 0.00024 5.52410 124 O 3 f(S2) Ryd( 4f) 0.00004 5.34501 125 O 3 f(C3) Ryd( 4f) 0.00036 5.63981 126 O 3 f(S3) Ryd( 4f) 0.00025 5.82842 127 C 4 S Cor( 1S) 1.99945 -10.53670 128 C 4 S Val( 2S) 1.22467 -0.39857 129 C 4 S Ryd( 3S) 0.03280 1.40834 130 C 4 S Ryd( 4S) 0.00004 2.21602 131 C 4 S Ryd( 5S) 0.00001 20.41915 132 C 4 px Val( 2p) 0.75459 -0.01598 133 C 4 px Ryd( 4p) 0.01040 1.31154 134 C 4 px Ryd( 3p) 0.00016 1.11318 135 C 4 py Val( 2p) 0.64172 -0.07555 136 C 4 py Ryd( 4p) 0.00436 1.12491 137 C 4 py Ryd( 3p) 0.00012 0.95574 138 C 4 pz Val( 2p) 0.54241 -0.09647 139 C 4 pz Ryd( 4p) 0.00154 1.05270 140 C 4 pz Ryd( 3p) 0.00014 0.86295 141 C 4 dxy Ryd( 4d) 0.00065 3.17996 142 C 4 dxy Ryd( 3d) 0.00026 2.40531 143 C 4 dxz Ryd( 4d) 0.00080 3.13219 144 C 4 dxz Ryd( 3d) 0.00008 2.16233 145 C 4 dyz Ryd( 4d) 0.00032 2.69714 146 C 4 dyz Ryd( 3d) 0.00004 1.79040 147 C 4 dx2y2 Ryd( 4d) 0.00113 3.29930 148 C 4 dx2y2 Ryd( 3d) 0.00013 2.35959 149 C 4 dz2 Ryd( 4d) 0.00027 2.72562 150 C 4 dz2 Ryd( 3d) 0.00011 2.00465 151 C 4 f(0) Ryd( 4f) 0.00004 2.98864 152 C 4 f(C1) Ryd( 4f) 0.00004 3.17251 153 C 4 f(S1) Ryd( 4f) 0.00002 2.86625 154 C 4 f(C2) Ryd( 4f) 0.00002 3.09802 155 C 4 f(S2) Ryd( 4f) 0.00006 3.17811 156 C 4 f(C3) Ryd( 4f) 0.00014 3.35430 157 C 4 f(S3) Ryd( 4f) 0.00020 3.45526 158 N 5 S Cor( 1S) 1.99975 -14.44279 159 N 5 S Val( 2S) 1.65174 -0.86062 160 N 5 S Ryd( 4S) 0.00014 2.18859 161 N 5 S Ryd( 3S) 0.00004 2.14832 162 N 5 S Ryd( 5S) 0.00000 31.30872 163 N 5 px Val( 2p) 1.10868 -0.17277 164 N 5 px Ryd( 3p) 0.00238 1.13737 165 N 5 px Ryd( 4p) 0.00002 1.85544 166 N 5 py Val( 2p) 1.10868 -0.17277 167 N 5 py Ryd( 3p) 0.00238 1.13737 168 N 5 py Ryd( 4p) 0.00002 1.85544 169 N 5 pz Val( 2p) 1.03308 -0.26431 170 N 5 pz Ryd( 3p) 0.00053 1.19010 171 N 5 pz Ryd( 4p) 0.00006 2.10994 172 N 5 dxy Ryd( 3d) 0.00011 1.77306 173 N 5 dxy Ryd( 4d) 0.00000 4.24406 174 N 5 dxz Ryd( 3d) 0.00240 2.11167 175 N 5 dxz Ryd( 4d) 0.00006 4.62985 176 N 5 dyz Ryd( 3d) 0.00240 2.11167 177 N 5 dyz Ryd( 4d) 0.00006 4.62985 178 N 5 dx2y2 Ryd( 3d) 0.00011 1.77306 179 N 5 dx2y2 Ryd( 4d) 0.00000 4.24406 180 N 5 dz2 Ryd( 3d) 0.00186 2.57099 181 N 5 dz2 Ryd( 4d) 0.00006 4.58567 182 N 5 f(0) Ryd( 4f) 0.00007 4.67501 183 N 5 f(C1) Ryd( 4f) 0.00022 4.44583 184 N 5 f(S1) Ryd( 4f) 0.00022 4.44583 185 N 5 f(C2) Ryd( 4f) 0.00000 4.05545 186 N 5 f(S2) Ryd( 4f) 0.00000 4.05545 187 N 5 f(C3) Ryd( 4f) 0.00000 3.90837 188 N 5 f(S3) Ryd( 4f) 0.00000 3.91318 189 C 6 S Cor( 1S) 1.99945 -10.53670 190 C 6 S Val( 2S) 1.22467 -0.39857 191 C 6 S Ryd( 3S) 0.03280 1.40834 192 C 6 S Ryd( 4S) 0.00004 2.21602 193 C 6 S Ryd( 5S) 0.00001 20.41915 194 C 6 px Val( 2p) 0.75459 -0.01598 195 C 6 px Ryd( 4p) 0.01040 1.31154 196 C 6 px Ryd( 3p) 0.00016 1.11318 197 C 6 py Val( 2p) 0.64172 -0.07555 198 C 6 py Ryd( 4p) 0.00436 1.12491 199 C 6 py Ryd( 3p) 0.00012 0.95574 200 C 6 pz Val( 2p) 0.54241 -0.09647 201 C 6 pz Ryd( 4p) 0.00154 1.05270 202 C 6 pz Ryd( 3p) 0.00014 0.86295 203 C 6 dxy Ryd( 4d) 0.00065 3.17996 204 C 6 dxy Ryd( 3d) 0.00026 2.40531 205 C 6 dxz Ryd( 4d) 0.00080 3.13219 206 C 6 dxz Ryd( 3d) 0.00008 2.16233 207 C 6 dyz Ryd( 4d) 0.00032 2.69714 208 C 6 dyz Ryd( 3d) 0.00004 1.79040 209 C 6 dx2y2 Ryd( 4d) 0.00113 3.29930 210 C 6 dx2y2 Ryd( 3d) 0.00013 2.35959 211 C 6 dz2 Ryd( 4d) 0.00027 2.72562 212 C 6 dz2 Ryd( 3d) 0.00011 2.00465 213 C 6 f(0) Ryd( 4f) 0.00004 2.98864 214 C 6 f(C1) Ryd( 4f) 0.00004 3.17251 215 C 6 f(S1) Ryd( 4f) 0.00002 2.86625 216 C 6 f(C2) Ryd( 4f) 0.00002 3.09802 217 C 6 f(S2) Ryd( 4f) 0.00006 3.17811 218 C 6 f(C3) Ryd( 4f) 0.00014 3.35430 219 C 6 f(S3) Ryd( 4f) 0.00020 3.45526 220 O 7 S Cor( 1S) 1.99975 -19.43576 221 O 7 S Val( 2S) 1.69445 -1.13172 222 O 7 S Ryd( 3S) 0.00078 1.17506 223 O 7 S Ryd( 4S) 0.00002 7.39159 224 O 7 S Ryd( 5S) 0.00000 39.20921 225 O 7 px Val( 2p) 1.63598 -0.48051 226 O 7 px Ryd( 3p) 0.00062 0.62272 227 O 7 px Ryd( 4p) 0.00014 3.74627 228 O 7 py Val( 2p) 1.57946 -0.43271 229 O 7 py Ryd( 3p) 0.00104 0.65060 230 O 7 py Ryd( 4p) 0.00005 3.12672 231 O 7 pz Val( 2p) 1.47918 -0.40219 232 O 7 pz Ryd( 3p) 0.00012 0.66138 233 O 7 pz Ryd( 4p) 0.00002 2.86046 234 O 7 dxy Ryd( 3d) 0.00946 1.88819 235 O 7 dxy Ryd( 4d) 0.00001 6.41011 236 O 7 dxz Ryd( 3d) 0.00644 1.65373 237 O 7 dxz Ryd( 4d) 0.00000 6.28733 238 O 7 dyz Ryd( 3d) 0.00235 1.54186 239 O 7 dyz Ryd( 4d) 0.00000 6.16882 240 O 7 dx2y2 Ryd( 3d) 0.00846 1.72837 241 O 7 dx2y2 Ryd( 4d) 0.00003 6.34763 242 O 7 dz2 Ryd( 3d) 0.00356 1.63106 243 O 7 dz2 Ryd( 4d) 0.00000 6.21830 244 O 7 f(0) Ryd( 4f) 0.00011 5.33891 245 O 7 f(C1) Ryd( 4f) 0.00015 5.49870 246 O 7 f(S1) Ryd( 4f) 0.00006 5.24472 247 O 7 f(C2) Ryd( 4f) 0.00009 5.38978 248 O 7 f(S2) Ryd( 4f) 0.00019 5.47933 249 O 7 f(C3) Ryd( 4f) 0.00036 5.63981 250 O 7 f(S3) Ryd( 4f) 0.00025 5.82842 251 O 8 S Cor( 1S) 1.99975 -19.43576 252 O 8 S Val( 2S) 1.69445 -1.13172 253 O 8 S Ryd( 3S) 0.00078 1.17506 254 O 8 S Ryd( 4S) 0.00002 7.39159 255 O 8 S Ryd( 5S) 0.00000 39.20921 256 O 8 px Val( 2p) 1.63598 -0.48051 257 O 8 px Ryd( 3p) 0.00062 0.62272 258 O 8 px Ryd( 4p) 0.00014 3.74627 259 O 8 py Val( 2p) 1.57946 -0.43271 260 O 8 py Ryd( 3p) 0.00104 0.65060 261 O 8 py Ryd( 4p) 0.00005 3.12672 262 O 8 pz Val( 2p) 1.47918 -0.40219 263 O 8 pz Ryd( 3p) 0.00012 0.66138 264 O 8 pz Ryd( 4p) 0.00002 2.86046 265 O 8 dxy Ryd( 3d) 0.00946 1.88819 266 O 8 dxy Ryd( 4d) 0.00001 6.41011 267 O 8 dxz Ryd( 3d) 0.00644 1.65373 268 O 8 dxz Ryd( 4d) 0.00000 6.28733 269 O 8 dyz Ryd( 3d) 0.00235 1.54186 270 O 8 dyz Ryd( 4d) 0.00000 6.16882 271 O 8 dx2y2 Ryd( 3d) 0.00846 1.72837 272 O 8 dx2y2 Ryd( 4d) 0.00003 6.34763 273 O 8 dz2 Ryd( 3d) 0.00356 1.63106 274 O 8 dz2 Ryd( 4d) 0.00000 6.21830 275 O 8 f(0) Ryd( 4f) 0.00011 5.33891 276 O 8 f(C1) Ryd( 4f) 0.00015 5.49870 277 O 8 f(S1) Ryd( 4f) 0.00006 5.24472 278 O 8 f(C2) Ryd( 4f) 0.00009 5.38978 279 O 8 f(S2) Ryd( 4f) 0.00019 5.47933 280 O 8 f(C3) Ryd( 4f) 0.00036 5.63981 281 O 8 f(S3) Ryd( 4f) 0.00025 5.82842 WARNING: 4 low occupancy (<1.9990e) core orbitals found on Mn 1 WARNING: Population inversion found on atom Mn 1 Population inversion found on atom C 2 Population inversion found on atom C 4 Population inversion found on atom N 5 Population inversion found on atom C 6 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Mn 1 -1.16537 17.94570 8.19763 0.02203 26.16537 C 2 0.78327 1.99945 3.16340 0.05388 5.21673 O 3 -0.42313 1.99975 6.38907 0.03431 8.42313 C 4 0.78327 1.99945 3.16340 0.05388 5.21673 N 5 0.08493 1.99975 4.90218 0.01315 6.91507 C 6 0.78327 1.99945 3.16340 0.05388 5.21673 O 7 -0.42313 1.99975 6.38907 0.03431 8.42313 O 8 -0.42313 1.99975 6.38907 0.03431 8.42313 ======================================================================= * Total * -0.00000 31.94304 41.75722 0.29975 74.00000 Natural Population -------------------------------------------------------- Core 31.94304 ( 99.8220% of 32) Valence 41.75722 ( 99.4219% of 42) Natural Minimal Basis 73.70025 ( 99.5949% of 74) Natural Rydberg Basis 0.29975 ( 0.4051% of 74) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Mn 1 [core]4S( 0.39)3d( 6.68)4p( 1.13)4d( 0.01) C 2 [core]2S( 1.22)2p( 1.94)3S( 0.03)4p( 0.02) O 3 [core]2S( 1.69)2p( 4.69)3d( 0.03) C 4 [core]2S( 1.22)2p( 1.94)3S( 0.03)4p( 0.02) N 5 [core]2S( 1.65)2p( 3.25)3p( 0.01)3d( 0.01) C 6 [core]2S( 1.22)2p( 1.94)3S( 0.03)4p( 0.02) O 7 [core]2S( 1.69)2p( 4.69)3d( 0.03) O 8 [core]2S( 1.69)2p( 4.69)3d( 0.03) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 4 5 6 7 8 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. Mn 0.0000 0.9264 0.0677 0.9264 3.1127 0.9264 0.0677 0.0677 2. C 0.9264 0.0000 2.2388 0.0174 0.0792 0.0174 0.0044 0.0044 3. O 0.0677 2.2388 0.0000 0.0044 0.0202 0.0044 0.0018 0.0018 4. C 0.9264 0.0174 0.0044 0.0000 0.0792 0.0174 2.2388 0.0044 5. N 3.1127 0.0792 0.0202 0.0792 0.0000 0.0792 0.0202 0.0202 6. C 0.9264 0.0174 0.0044 0.0174 0.0792 0.0000 0.0044 2.2388 7. O 0.0677 0.0044 0.0018 2.2388 0.0202 0.0044 0.0000 0.0018 8. O 0.0677 0.0044 0.0018 0.0044 0.0202 2.2388 0.0018 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Mn 6.0948 2. C 3.2879 3. O 2.3391 4. C 3.2879 5. N 3.4109 6. C 3.2879 7. O 2.3391 8. O 2.3391 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 4 5 6 7 8 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. Mn 0.0000 0.8929 -0.0293 0.8929 1.6793 0.8929 -0.0293 -0.0293 2. C 0.8929 0.0000 1.4626 0.0034 0.0544 0.0034 -0.0008 -0.0008 3. O -0.0293 1.4626 0.0000 -0.0008 -0.0013 -0.0008 0.0000 0.0000 4. C 0.8929 0.0034 -0.0008 0.0000 0.0544 0.0034 1.4626 -0.0008 5. N 1.6793 0.0544 -0.0013 0.0544 0.0000 0.0544 -0.0013 -0.0013 6. C 0.8929 0.0034 -0.0008 0.0034 0.0544 0.0000 -0.0008 1.4626 7. O -0.0293 -0.0008 0.0000 1.4626 -0.0013 -0.0008 0.0000 0.0000 8. O -0.0293 -0.0008 0.0000 -0.0008 -0.0013 1.4626 0.0000 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Mn 4.2702 2. C 2.4150 3. O 1.4304 4. C 2.4150 5. N 1.8386 6. C 2.4150 7. O 1.4304 8. O 1.4304 MO bond order: Atom 1 2 3 4 5 6 7 8 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. Mn 0.0000 0.5280 -0.2600 0.7404 3.3840 0.1799 -0.4472 -0.0987 2. C 0.5280 0.0000 2.0413 0.0758 0.2716 -0.0811 -0.0605 0.0240 3. O -0.2600 2.0413 0.0000 -0.0366 -0.2811 0.1273 -0.0235 -0.0451 4. C 0.7404 0.0758 -0.0366 0.0000 0.2290 -0.0965 2.7522 0.0152 5. N 3.3840 0.2716 -0.2811 0.2290 0.0000 -0.6392 -0.3492 0.0695 6. C 0.1799 -0.0811 0.1273 -0.0965 -0.6392 0.0000 0.0987 -1.1230 7. O -0.4472 -0.0605 -0.0235 2.7522 -0.3492 0.0987 0.0000 -0.0039 8. O -0.0987 0.0240 -0.0451 0.0152 0.0695 -1.1230 -0.0039 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Mn 4.0264 2. C 2.7990 3. O 1.5223 4. C 3.6795 5. N 2.6845 6. C -1.5340 7. O 1.9664 8. O -1.1621 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 71.94397 2.05603 16 16 0 5 6 9 0.24 2(2) 1.90 71.94415 2.05585 16 16 0 5 6 8 0.24 3(3) 1.90 71.82584 2.17416 16 16 0 5 5 10 0.24 4(4) 1.90 71.67136 2.32864 16 16 0 5 4 10 0.08 5(5) 1.90 71.67136 2.32864 16 16 0 5 4 10 0.08 6(6) 1.90 71.94397 2.05603 16 16 0 5 6 9 0.24 7(7) 1.90 71.94415 2.05585 16 16 0 5 6 8 0.24 8(8) 1.90 71.82584 2.17416 16 16 0 5 5 10 0.24 9(9) 1.90 71.67136 2.32864 16 16 0 5 4 10 0.08 10(1) 1.80 72.89439 1.10561 16 16 0 5 0 5 0.08 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 4 low occupancy (<1.9990e) core orbitals found on Mn 1 -------------------------------------------------------- Core 31.94356 ( 99.824% of 32) Valence Lewis 40.95083 ( 97.502% of 42) ================== ============================ Total Lewis 72.89439 ( 98.506% of 74) ----------------------------------------------------- Valence non-Lewis 1.00911 ( 1.364% of 74) Rydberg non-Lewis 0.09650 ( 0.130% of 74) ================== ============================ Total non-Lewis 1.10561 ( 1.494% of 74) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96266) BD ( 1)Mn 1 - C 2 ( 26.13%) 0.5111*Mn 1 s( 24.17%)p 2.22( 53.74%)d 0.91( 22.07%) f 0.00( 0.01%)g 0.00( 0.00%) 0.0000 0.0000 -0.0009 0.4916 0.0058 0.0015 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0002 0.6844 0.0041 0.0003 -0.0000 0.0005 -0.2623 -0.0106 -0.0052 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.3404 -0.0319 0.0051 0.0070 -0.2836 -0.0268 0.0002 0.0029 -0.1493 -0.0175 0.0003 0.0019 0.0064 0.0012 0.0000 -0.0000 -0.0001 -0.0010 0.0058 0.0010 -0.0000 0.0000 -0.0000 0.0000 -0.0055 -0.0015 0.0003 0.0000 0.0009 -0.0001 0.0000 0.0000 0.0004 0.0010 0.0000 ( 73.87%) 0.8595* C 2 s( 66.56%)p 0.50( 33.41%)d 0.00( 0.01%) f 0.00( 0.01%) 0.0001 0.8143 0.0492 0.0006 -0.0006 0.0000 0.0000 -0.0000 -0.5657 0.0234 0.0089 0.1161 -0.0026 -0.0050 -0.0000 -0.0000 0.0000 -0.0000 0.0018 -0.0048 0.0029 -0.0093 0.0025 -0.0042 -0.0039 -0.0000 0.0038 -0.0056 0.0000 0.0000 0.0092 2. (1.96266) BD ( 1)Mn 1 - C 4 ( 26.13%) 0.5111*Mn 1 s( 24.17%)p 2.22( 53.74%)d 0.91( 22.07%) f 0.00( 0.01%)g 0.00( 0.00%) 0.0000 0.0000 -0.0009 0.4916 0.0058 0.0015 0.0000 0.0002 0.5927 0.0035 0.0003 -0.0000 -0.0001 -0.3422 -0.0020 -0.0001 -0.0000 0.0005 -0.2623 -0.0106 -0.0052 -0.2456 -0.0232 0.0001 0.0025 -0.2948 -0.0276 0.0044 0.0061 0.1702 0.0159 -0.0025 -0.0035 0.1418 0.0134 -0.0001 -0.0015 -0.1493 -0.0175 0.0003 0.0019 0.0064 0.0012 -0.0001 -0.0009 0.0000 0.0005 -0.0029 -0.0005 0.0050 0.0008 -0.0000 -0.0000 -0.0055 -0.0015 0.0003 0.0008 -0.0004 0.0000 -0.0001 0.0000 0.0004 -0.0005 -0.0009 ( 73.87%) 0.8595* C 4 s( 66.56%)p 0.50( 33.41%)d 0.00( 0.01%) f 0.00( 0.01%) 0.0001 0.8143 0.0492 0.0006 -0.0006 -0.4899 0.0202 0.0077 0.2828 -0.0117 -0.0045 0.1161 -0.0026 -0.0050 0.0025 -0.0081 0.0015 -0.0042 -0.0009 0.0024 -0.0015 0.0047 0.0025 -0.0042 -0.0039 0.0033 -0.0019 0.0028 -0.0049 0.0000 0.0092 3. (1.86849) BD ( 1)Mn 1 - N 5 ( 33.26%) 0.5768*Mn 1 s( 24.97%)p 1.25( 31.11%)d 1.76( 43.89%) f 0.00( 0.04%)g 0.00( 0.00%) 0.0000 0.0000 -0.0012 0.4994 -0.0157 -0.0056 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0001 0.5571 0.0225 -0.0156 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.6620 0.0256 0.0013 0.0032 0.0182 0.0052 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0006 -0.0001 0.0030 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0000 0.0000 ( 66.74%) 0.8169* N 5 s( 78.07%)p 0.28( 21.82%)d 0.00( 0.11%) f 0.00( 0.00%) 0.0000 0.8836 0.0037 0.0027 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4671 -0.0025 0.0027 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0329 0.0017 -0.0045 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0001 4. (1.85567) BD ( 2)Mn 1 - N 5 ( 27.02%) 0.5198*Mn 1 s( 2.55%)p18.49( 47.24%)d19.63( 50.16%) f 0.01( 0.04%)g 0.00( 0.01%) 0.0000 0.0000 -0.0019 0.1573 -0.0285 -0.0009 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015 0.6864 0.0144 -0.0320 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.7014 0.0976 -0.0051 -0.0042 -0.0186 -0.0031 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0029 0.0021 -0.0076 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0000 ( 72.98%) 0.8543* N 5 s( 21.91%)p 3.56( 77.98%)d 0.00( 0.10%) f 0.00( 0.00%) 0.0003 0.4681 -0.0044 -0.0036 0.0002 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.8831 -0.0028 0.0046 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0314 -0.0051 0.0055 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 5. (1.90570) BD ( 3)Mn 1 - N 5 ( 42.21%) 0.6497*Mn 1 s( 0.00%)p 1.00( 27.47%)d 2.63( 72.35%) f 0.01( 0.17%)g 0.00( 0.01%) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0004 0.5241 -0.0049 0.0089 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7891 -0.0078 0.0159 -0.0016 0.3157 0.0307 0.0016 0.0002 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0403 -0.0026 -0.0055 0.0027 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0092 0.0012 0.0000 -0.0000 -0.0000 0.0003 -0.0000 ( 57.79%) 0.7602* N 5 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.22%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0045 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0464 0.0020 0.0032 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0140 -0.0001 0.0000 0.0000 0.0000 6. (1.90570) BD ( 4)Mn 1 - N 5 ( 42.21%) 0.6497*Mn 1 s( 0.00%)p 1.00( 27.47%)d 2.63( 72.35%) f 0.01( 0.17%)g 0.00( 0.01%) 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0004 0.5241 -0.0049 0.0089 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.3157 0.0307 0.0016 0.0002 0.7891 -0.0078 0.0159 -0.0016 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0403 -0.0026 0.0000 -0.0000 0.0000 -0.0000 -0.0055 0.0027 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0092 0.0000 0.0000 0.0012 0.0000 0.0000 0.0000 -0.0003 ( 57.79%) 0.7602* N 5 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.22%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0045 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0032 -0.0000 -0.0464 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0140 0.0000 0.0000 -0.0001 0.0000 0.0000 7. (1.96266) BD ( 1)Mn 1 - C 6 ( 26.13%) 0.5111*Mn 1 s( 24.17%)p 2.22( 53.74%)d 0.91( 22.07%) f 0.00( 0.01%)g 0.00( 0.00%) 0.0000 0.0000 -0.0009 0.4916 0.0058 0.0015 -0.0000 -0.0002 -0.5927 -0.0035 -0.0003 -0.0000 -0.0001 -0.3422 -0.0020 -0.0001 -0.0000 0.0005 -0.2623 -0.0106 -0.0052 0.2456 0.0232 -0.0001 -0.0025 0.2948 0.0276 -0.0044 -0.0061 0.1702 0.0159 -0.0025 -0.0035 0.1418 0.0134 -0.0001 -0.0015 -0.1493 -0.0175 0.0003 0.0019 0.0064 0.0012 0.0001 0.0009 0.0000 0.0005 -0.0029 -0.0005 -0.0050 -0.0008 0.0000 0.0000 -0.0055 -0.0015 0.0003 -0.0008 -0.0004 0.0000 0.0001 -0.0000 0.0004 -0.0005 0.0009 ( 73.87%) 0.8595* C 6 s( 66.56%)p 0.50( 33.41%)d 0.00( 0.01%) f 0.00( 0.01%) 0.0001 0.8143 0.0492 0.0006 -0.0006 0.4899 -0.0202 -0.0077 0.2828 -0.0117 -0.0045 0.1161 -0.0026 -0.0050 -0.0025 0.0081 -0.0015 0.0042 -0.0009 0.0024 -0.0015 0.0047 0.0025 -0.0042 -0.0039 -0.0033 -0.0019 0.0028 0.0049 -0.0000 0.0092 8. (1.99904) BD ( 1) C 2 - O 3 ( 30.10%) 0.5486* C 2 s( 36.08%)p 1.77( 63.80%)d 0.00( 0.09%) f 0.00( 0.02%) -0.0001 0.5734 -0.1790 -0.0003 0.0017 -0.0000 -0.0000 0.0000 0.7713 0.0639 -0.0039 -0.1969 -0.0140 -0.0003 0.0000 0.0000 -0.0000 0.0000 -0.0109 0.0044 -0.0219 0.0126 -0.0105 0.0073 0.0040 0.0000 -0.0067 0.0054 -0.0000 -0.0000 -0.0110 ( 69.90%) 0.8361* O 3 s( 48.80%)p 1.03( 50.44%)d 0.02( 0.73%) f 0.00( 0.02%) 0.0000 0.6986 -0.0040 0.0022 0.0002 0.0000 0.0000 0.0000 -0.7026 0.0117 0.0050 0.1029 -0.0022 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0264 -0.0008 -0.0719 -0.0017 -0.0381 -0.0008 -0.0040 0.0000 0.0077 -0.0053 0.0000 0.0000 0.0119 9. (1.99885) BD ( 2) C 2 - O 3 ( 23.70%) 0.4868* C 2 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) f 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 0.0055 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0485 0.0048 -0.0105 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0024 0.0000 0.0000 0.0016 0.0062 0.0000 ( 76.30%) 0.8735* O 3 s( 0.00%)p 1.00( 99.44%)d 0.01( 0.53%) f 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9972 -0.0009 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0716 0.0012 0.0139 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0029 0.0000 0.0000 -0.0049 -0.0151 0.0000 10. (1.99441) BD ( 3) C 2 - O 3 ( 26.09%) 0.5108* C 2 s( 0.05%)p99.99( 99.73%)d 4.43( 0.22%) f 0.07( 0.00%) -0.0000 0.0220 0.0008 -0.0017 0.0001 0.0000 0.0000 -0.0000 0.2312 0.0076 0.0010 0.9715 -0.0048 0.0070 -0.0000 -0.0000 0.0000 -0.0000 0.0417 0.0040 -0.0098 0.0003 -0.0171 -0.0026 0.0039 -0.0000 0.0022 0.0035 0.0000 0.0000 0.0013 ( 73.91%) 0.8597* O 3 s( 0.08%)p99.99( 99.35%)d 6.94( 0.55%) f 0.32( 0.03%) 0.0000 0.0281 -0.0003 -0.0005 0.0001 0.0000 0.0000 0.0000 0.1719 0.0004 0.0005 0.9818 -0.0026 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0694 0.0007 0.0120 -0.0005 0.0229 -0.0002 -0.0075 0.0000 -0.0080 -0.0113 0.0000 0.0000 -0.0028 11. (1.99904) BD ( 1) C 4 - O 7 ( 30.10%) 0.5486* C 4 s( 36.08%)p 1.77( 63.80%)d 0.00( 0.09%) f 0.00( 0.02%) -0.0001 0.5734 -0.1790 -0.0003 0.0017 0.6680 0.0553 -0.0033 -0.3857 -0.0320 0.0019 -0.1969 -0.0140 -0.0003 -0.0189 0.0109 -0.0095 0.0038 0.0055 -0.0022 0.0109 -0.0063 -0.0105 0.0073 0.0040 -0.0058 0.0034 -0.0027 0.0047 -0.0000 -0.0110 ( 69.90%) 0.8361* O 7 s( 48.80%)p 1.03( 50.44%)d 0.02( 0.73%) f 0.00( 0.02%) 0.0000 0.6986 -0.0040 0.0022 0.0002 -0.6085 0.0101 0.0043 0.3513 -0.0058 -0.0025 0.1029 -0.0022 -0.0012 -0.0623 -0.0015 -0.0228 -0.0007 0.0132 0.0004 0.0360 0.0009 -0.0381 -0.0008 -0.0040 0.0067 -0.0038 0.0027 -0.0046 0.0000 0.0119 12. (1.99885) BD ( 2) C 4 - O 7 ( 23.70%) 0.4868* C 4 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) f 0.00( 0.00%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.4994 0.0028 0.0029 0.8649 0.0048 0.0050 0.0000 0.0000 -0.0000 0.0242 0.0024 -0.0052 -0.0010 -0.0091 -0.0018 0.0420 0.0041 0.0000 -0.0000 -0.0000 0.0012 0.0021 0.0014 0.0008 -0.0062 0.0000 ( 76.30%) 0.8735* O 7 s( 0.00%)p 1.00( 99.44%)d 0.01( 0.53%) f 0.00( 0.03%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.4986 -0.0004 -0.0002 0.8636 -0.0008 -0.0004 -0.0000 0.0000 0.0000 -0.0358 0.0006 0.0070 -0.0000 0.0121 -0.0001 -0.0620 0.0010 0.0000 0.0000 0.0000 -0.0014 -0.0025 -0.0042 -0.0024 0.0151 -0.0000 13. (1.99441) BD ( 3) C 4 - O 7 ( 26.09%) 0.5108* C 4 s( 0.05%)p99.99( 99.73%)d 4.43( 0.22%) f 0.07( 0.00%) -0.0000 0.0220 0.0008 -0.0017 0.0001 0.2003 0.0065 0.0009 -0.1156 -0.0038 -0.0005 0.9715 -0.0048 0.0070 -0.0085 0.0003 0.0361 0.0034 -0.0209 -0.0020 0.0049 -0.0002 -0.0171 -0.0026 0.0039 0.0019 -0.0011 -0.0018 0.0031 -0.0000 0.0013 ( 73.91%) 0.8597* O 7 s( 0.08%)p99.99( 99.35%)d 6.94( 0.55%) f 0.32( 0.03%) 0.0000 0.0281 -0.0003 -0.0005 0.0001 0.1488 0.0003 0.0004 -0.0859 -0.0002 -0.0003 0.9818 -0.0026 -0.0010 0.0104 -0.0004 -0.0601 0.0006 0.0347 -0.0003 -0.0060 0.0002 0.0229 -0.0002 -0.0075 -0.0069 0.0040 0.0056 -0.0097 0.0000 -0.0028 14. (1.99904) BD ( 1) C 6 - O 8 ( 30.10%) 0.5486* C 6 s( 36.08%)p 1.77( 63.80%)d 0.00( 0.09%) f 0.00( 0.02%) -0.0001 0.5734 -0.1790 -0.0003 0.0017 -0.6680 -0.0553 0.0033 -0.3857 -0.0320 0.0019 -0.1969 -0.0140 -0.0003 0.0189 -0.0109 0.0095 -0.0038 0.0055 -0.0022 0.0109 -0.0063 -0.0105 0.0073 0.0040 0.0058 0.0034 -0.0027 -0.0047 0.0000 -0.0110 ( 69.90%) 0.8361* O 8 s( 48.80%)p 1.03( 50.44%)d 0.02( 0.73%) f 0.00( 0.02%) 0.0000 0.6986 -0.0040 0.0022 0.0002 0.6085 -0.0101 -0.0043 0.3513 -0.0058 -0.0025 0.1029 -0.0022 -0.0012 0.0623 0.0015 0.0228 0.0007 0.0132 0.0004 0.0360 0.0009 -0.0381 -0.0008 -0.0040 -0.0067 -0.0038 0.0027 0.0046 -0.0000 0.0119 15. (1.99885) BD ( 2) C 6 - O 8 ( 23.70%) 0.4868* C 6 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) f 0.00( 0.00%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.4994 -0.0028 -0.0029 0.8649 0.0048 0.0050 0.0000 0.0000 0.0000 -0.0242 -0.0024 0.0052 0.0010 -0.0091 -0.0018 0.0420 0.0041 0.0000 -0.0000 -0.0000 -0.0012 0.0021 0.0014 -0.0008 0.0062 0.0000 ( 76.30%) 0.8735* O 8 s( 0.00%)p 1.00( 99.44%)d 0.01( 0.53%) f 0.00( 0.03%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.4986 0.0004 0.0002 0.8636 -0.0008 -0.0004 -0.0000 0.0000 0.0000 0.0358 -0.0006 -0.0070 0.0000 0.0121 -0.0001 -0.0620 0.0010 0.0000 0.0000 0.0000 0.0014 -0.0025 -0.0042 0.0024 -0.0151 -0.0000 16. (1.99441) BD ( 3) C 6 - O 8 ( 26.09%) 0.5108* C 6 s( 0.05%)p99.99( 99.73%)d 4.43( 0.22%) f 0.07( 0.00%) -0.0000 0.0220 0.0008 -0.0017 0.0001 -0.2003 -0.0065 -0.0009 -0.1156 -0.0038 -0.0005 0.9715 -0.0048 0.0070 0.0085 -0.0003 -0.0361 -0.0034 -0.0209 -0.0020 0.0049 -0.0002 -0.0171 -0.0026 0.0039 -0.0019 -0.0011 -0.0018 -0.0031 0.0000 0.0013 ( 73.91%) 0.8597* O 8 s( 0.08%)p99.99( 99.35%)d 6.94( 0.55%) f 0.32( 0.03%) 0.0000 0.0281 -0.0003 -0.0005 0.0001 -0.1488 -0.0003 -0.0004 -0.0859 -0.0002 -0.0003 0.9818 -0.0026 -0.0010 -0.0104 0.0004 0.0601 -0.0006 0.0347 -0.0003 -0.0060 0.0002 0.0229 -0.0002 -0.0075 0.0069 0.0040 0.0056 0.0097 -0.0000 -0.0028 17. (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 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -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. (1.99999) 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 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -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. (1.98037) CR ( 3)Mn 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0000 1.0000 0.0022 -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 0.0013 0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0009 0.0002 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 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. (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 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 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 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. (1.99729) CR ( 5)Mn 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 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 -0.0002 0.0000 0.0000 -0.0000 0.0006 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 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. (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 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 23. (1.99729) CR ( 7)Mn 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -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 0.0006 -0.0000 0.0000 -0.0000 -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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 24. (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 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 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 25. (1.97129) CR ( 9)Mn 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) -0.0000 -0.0000 0.0000 0.0005 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 -1.0000 -0.0015 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0008 -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 26. (1.99945) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 27. (1.99974) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 28. (1.99945) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 -0.0000 0.0000 0.0001 0.0000 -0.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 29. (1.99975) CR ( 1) N 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -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 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 30. (1.99945) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0001 -0.0000 0.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 31. (1.99974) CR ( 1) O 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0000 0.0003 0.0000 0.0000 -0.0002 -0.0000 -0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 32. (1.99974) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0000 -0.0003 -0.0000 -0.0000 -0.0002 -0.0000 -0.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 33. (1.80280) LP ( 1)Mn 1 s( 0.00%)p 1.00( 2.10%)d46.52( 97.89%) f 0.00( 0.00%)g 0.00( 0.00%) -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0004 0.1434 -0.0220 -0.0006 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.8819 0.0015 -0.0042 0.0039 -0.4481 0.0148 0.0070 0.0034 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0028 -0.0004 0.0000 0.0000 0.0000 -0.0000 -0.0058 0.0021 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0030 0.0000 -0.0000 0.0016 0.0000 0.0000 0.0000 -0.0002 34. (1.80280) LP ( 2)Mn 1 s( 0.00%)p 1.00( 2.10%)d46.52( 97.89%) f 0.00( 0.00%)g 0.00( 0.00%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0004 0.1434 -0.0220 -0.0006 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.4481 0.0148 0.0070 0.0034 0.8819 0.0015 -0.0042 0.0039 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0028 -0.0004 -0.0058 0.0021 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0030 0.0016 -0.0000 -0.0000 -0.0000 0.0002 0.0000 35. (1.98160) LP ( 1) O 3 s( 50.99%)p 0.96( 48.84%)d 0.00( 0.16%) f 0.00( 0.00%) -0.0005 0.7141 0.0035 -0.0014 -0.0001 0.0000 0.0000 0.0000 0.6846 0.0067 0.0054 -0.1402 -0.0020 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0134 0.0002 0.0332 0.0003 0.0181 0.0002 0.0015 0.0000 -0.0026 0.0020 0.0000 0.0000 -0.0043 36. (1.98160) LP ( 1) O 7 s( 50.99%)p 0.96( 48.84%)d 0.00( 0.16%) f 0.00( 0.00%) -0.0005 0.7141 0.0035 -0.0014 -0.0001 0.5929 0.0058 0.0046 -0.3423 -0.0034 -0.0027 -0.1402 -0.0020 -0.0012 0.0288 0.0002 0.0116 0.0002 -0.0067 -0.0001 -0.0166 -0.0001 0.0181 0.0002 0.0015 -0.0023 0.0013 -0.0010 0.0018 -0.0000 -0.0043 37. (1.98160) LP ( 1) O 8 s( 50.99%)p 0.96( 48.84%)d 0.00( 0.16%) f 0.00( 0.00%) -0.0005 0.7141 0.0035 -0.0014 -0.0001 -0.5929 -0.0058 -0.0046 -0.3423 -0.0034 -0.0027 -0.1402 -0.0020 -0.0012 -0.0288 -0.0002 -0.0116 -0.0002 -0.0067 -0.0001 -0.0166 -0.0001 0.0181 0.0002 0.0015 0.0023 0.0013 -0.0010 -0.0018 -0.0000 -0.0043 38. (0.00141) RY*( 1)Mn 1 s( 0.00%)p 1.00( 1.03%)d95.67( 98.80%) f 0.15( 0.15%)g 0.01( 0.01%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0150 -0.0409 -0.0918 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.6966 -0.0132 0.1265 -0.0223 -0.6862 0.0296 -0.1194 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0303 -0.0082 -0.0000 0.0000 -0.0000 0.0000 -0.0232 0.0021 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0116 -0.0000 -0.0000 0.0017 -0.0000 -0.0000 -0.0000 -0.0033 39. (0.00141) RY*( 2)Mn 1 s( 0.00%)p 1.00( 1.03%)d95.67( 98.80%) f 0.15( 0.15%)g 0.01( 0.01%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0150 0.0409 0.0918 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0223 0.6862 -0.0296 0.1194 0.0003 -0.6966 0.0132 -0.1265 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0303 0.0082 0.0232 -0.0021 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0116 -0.0017 -0.0000 -0.0000 -0.0000 -0.0033 -0.0000 40. (0.00045) RY*( 3)Mn 1 s( 7.70%)p 1.30( 9.98%)d 6.78( 52.20%) f 3.75( 28.90%)g 0.16( 1.22%) -0.0000 -0.0000 0.0000 -0.0053 0.2381 0.1423 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0932 -0.2887 0.0882 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0433 -0.7094 0.0847 -0.0982 0.5039 0.1429 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.1182 -0.0259 0.1101 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0050 0.0000 -0.0000 41. (0.00017) RY*( 4)Mn 1 s( 62.86%)p 0.24( 15.17%)d 0.29( 18.24%) f 0.06( 3.48%)g 0.00( 0.24%) -0.0000 -0.0000 0.0000 0.0061 -0.5071 0.6094 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0004 -0.1612 0.3546 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0001 0.0152 0.3221 0.2801 -0.0490 0.0474 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.1657 -0.0521 0.0328 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0370 -0.0000 0.0000 42. (0.00014) RY*( 5)Mn 1 s( 0.00%)p 1.00( 12.12%)d 6.77( 82.09%) f 0.46( 5.54%)g 0.02( 0.24%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0227 0.3474 0.0039 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0344 0.6147 0.0379 0.1314 -0.0244 0.6402 0.0639 0.0927 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.2125 0.0649 -0.0459 0.0628 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0482 0.0076 0.0000 -0.0000 -0.0000 -0.0025 -0.0000 43. (0.00014) RY*( 6)Mn 1 s( 0.00%)p 1.00( 12.12%)d 6.77( 82.09%) f 0.46( 5.54%)g 0.02( 0.24%) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0227 0.3474 0.0039 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0244 0.6402 0.0639 0.0927 -0.0344 0.6147 0.0379 0.1314 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.2125 0.0649 -0.0000 0.0000 0.0000 -0.0000 -0.0459 0.0628 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0482 -0.0000 -0.0000 0.0076 0.0000 0.0000 -0.0000 0.0025 44. (0.00010) RY*( 7)Mn 1 s( 0.00%)p 1.00( 56.04%)d 0.72( 40.57%) f 0.05( 2.97%)g 0.01( 0.42%) 45. (0.00010) RY*( 8)Mn 1 s( 0.00%)p 1.00( 56.04%)d 0.72( 40.57%) f 0.05( 2.97%)g 0.01( 0.42%) 46. (0.00008) RY*( 9)Mn 1 s( 35.15%)p 0.21( 7.52%)d 1.08( 38.10%) f 0.54( 18.90%)g 0.01( 0.33%) 47. (0.00004) RY*(10)Mn 1 s( 21.07%)p 2.63( 55.51%)d 0.94( 19.89%) f 0.16( 3.36%)g 0.01( 0.17%) 48. (0.00005) RY*(11)Mn 1 s( 0.00%)p 1.00( 22.22%)d 1.32( 29.27%) f 2.01( 44.78%)g 0.17( 3.73%) 49. (0.00005) RY*(12)Mn 1 s( 0.00%)p 1.00( 22.22%)d 1.32( 29.27%) f 2.01( 44.78%)g 0.17( 3.73%) 50. (0.00005) RY*(13)Mn 1 s( 31.04%)p 0.24( 7.42%)d 0.96( 29.95%) f 0.99( 30.68%)g 0.03( 0.92%) 51. (0.00000) RY*(14)Mn 1 s( 0.00%)p 1.00( 0.46%)d99.99( 99.43%) f 0.21( 0.10%)g 0.01( 0.00%) 52. (0.00000) RY*(15)Mn 1 s( 0.00%)p 1.00( 35.04%)d 1.85( 64.66%) f 0.01( 0.28%)g 0.00( 0.02%) 53. (0.00000) RY*(16)Mn 1 s( 0.00%)p 1.00( 6.79%)d12.33( 83.73%) f 1.27( 8.66%)g 0.12( 0.82%) 54. (0.00000) RY*(17)Mn 1 s( 0.00%)p 1.00( 0.33%)d99.99( 99.56%) f 0.33( 0.11%)g 0.01( 0.00%) 55. (0.00001) RY*(18)Mn 1 s( 0.00%)p 1.00( 4.09%)d23.15( 94.58%) f 0.29( 1.18%)g 0.04( 0.15%) 56. (0.00000) RY*(19)Mn 1 s( 0.00%)p 1.00( 36.42%)d 1.74( 63.36%) f 0.01( 0.21%)g 0.00( 0.01%) 57. (0.00000) RY*(20)Mn 1 s( 0.00%)p 1.00( 4.15%)d22.95( 95.20%) f 0.15( 0.62%)g 0.01( 0.03%) 58. (0.00000) RY*(21)Mn 1 s( 22.47%)p 3.28( 73.74%)d 0.15( 3.42%) f 0.02( 0.37%)g 0.00( 0.01%) 59. (0.00000) RY*(22)Mn 1 s( 13.62%)p 0.26( 3.52%)d 5.65( 77.00%) f 0.43( 5.85%)g 0.00( 0.00%) 60. (0.00000) RY*(23)Mn 1 s( 1.85%)p13.78( 25.52%)d30.71( 56.89%) f 8.39( 15.54%)g 0.11( 0.20%) 61. (0.00000) RY*(24)Mn 1 s( 0.00%)p 1.00( 8.43%)d 9.87( 83.28%) f 0.91( 7.65%)g 0.07( 0.63%) 62. (0.00000) RY*(25)Mn 1 s( 0.19%)p 0.11( 0.02%)d 9.92( 1.89%) f99.99( 97.90%)g 0.01( 0.00%) 63. (0.00000) RY*(26)Mn 1 s( 0.00%)p 1.00( 40.04%)d 0.05( 2.03%) f 1.45( 57.91%)g 0.00( 0.02%) 64. (0.00000) RY*(27)Mn 1 s( 0.00%)p 1.00( 9.63%)d 0.17( 1.64%) f 9.21( 88.70%)g 0.00( 0.03%) 65. (0.00000) RY*(28)Mn 1 s( 0.00%)p 1.00( 41.15%)d 0.06( 2.40%) f 1.37( 56.44%)g 0.00( 0.01%) 66. (0.00000) RY*(29)Mn 1 s( 0.00%)p 1.00( 9.27%)d 0.17( 1.60%) f 9.61( 89.09%)g 0.00( 0.03%) 67. (0.00000) RY*(30)Mn 1 s( 0.00%)p 1.00( 8.28%)d 0.23( 1.92%) f10.85( 89.78%)g 0.00( 0.02%) 68. (0.00000) RY*(31)Mn 1 s( 0.00%)p 1.00( 0.10%)d 9.49( 0.97%) f99.99( 98.91%)g 0.21( 0.02%) 69. (0.00000) RY*(32)Mn 1 s( 0.00%)p 1.00( 8.62%)d 0.25( 2.15%) f10.35( 89.22%)g 0.00( 0.01%) 70. (0.00000) RY*(33)Mn 1 s( 0.00%)p 1.00( 0.11%)d 9.41( 1.02%) f99.99( 98.86%)g 0.13( 0.01%) 71. (0.00000) RY*(34)Mn 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 72. (0.00000) RY*(35)Mn 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 73. (0.00000) RY*(36)Mn 1 s( 3.46%)p 0.37( 1.28%)d 0.17( 0.60%) f27.37( 94.66%)g 0.00( 0.00%) 74. (0.00000) RY*(37)Mn 1 s( 0.39%)p 2.69( 1.06%)d 1.73( 0.68%) f99.99( 97.86%)g 0.01( 0.00%) 75. (0.00000) RY*(38)Mn 1 s( 0.04%)p 4.29( 0.18%)d 5.21( 0.22%) f56.20( 2.33%)g99.99( 97.23%) 76. (0.00000) RY*(39)Mn 1 s( 0.00%)p 1.00( 2.21%)d 0.16( 0.36%) f 1.07( 2.36%)g43.09( 95.07%) 77. (0.00000) RY*(40)Mn 1 s( 0.00%)p 1.00( 2.15%)d 0.19( 0.42%) f 1.14( 2.45%)g44.18( 94.98%) 78. (0.00000) RY*(41)Mn 1 s( 0.00%)p 1.00( 0.02%)d 0.28( 0.01%) f 1.34( 0.03%)g99.99( 99.94%) 79. (0.00000) RY*(42)Mn 1 s( 0.00%)p 1.00( 0.02%)d 0.58( 0.01%) f 1.46( 0.03%)g99.99( 99.94%) 80. (0.00000) RY*(43)Mn 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 0.00( 0.00%)g 1.00(100.00%) 81. (0.00000) RY*(44)Mn 1 s( 0.12%)p 0.29( 0.04%)d 0.87( 0.10%) f 0.64( 0.08%)g99.99( 99.66%) 82. (0.00000) RY*(45)Mn 1 s( 0.00%)p 1.00( 0.07%)d 2.03( 0.14%) f 1.24( 0.08%)g99.99( 99.71%) 83. (0.00000) RY*(46)Mn 1 s( 0.00%)p 1.00( 0.08%)d 1.65( 0.13%) f 1.01( 0.08%)g99.99( 99.71%) 84. (0.01644) RY*( 1) C 2 s( 52.78%)p 0.88( 46.69%)d 0.01( 0.38%) f 0.00( 0.15%) 0.0000 0.0856 0.7211 0.0146 0.0159 -0.0000 0.0000 -0.0000 0.1541 -0.6541 0.0386 -0.0343 0.1103 -0.0219 -0.0000 -0.0000 0.0000 -0.0000 0.0268 -0.0206 0.0214 -0.0425 0.0033 -0.0197 -0.0047 -0.0000 0.0186 -0.0105 0.0000 0.0000 0.0315 85. (0.00540) RY*( 2) C 2 s( 41.61%)p 1.36( 56.64%)d 0.04( 1.61%) f 0.00( 0.14%) 0.0000 0.0013 0.6420 -0.0628 0.0035 -0.0000 0.0000 -0.0000 0.0821 0.6859 -0.0387 -0.0294 -0.2929 -0.0317 0.0000 0.0000 -0.0000 0.0000 0.0858 -0.0428 0.0723 -0.0387 0.0128 -0.0001 0.0303 0.0000 0.0008 0.0206 -0.0000 -0.0000 -0.0061 86. (0.00216) RY*( 3) C 2 s( 0.00%)p 1.00( 51.12%)d 0.82( 42.10%) f 0.13( 6.78%) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0373 0.7136 -0.0241 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.6020 0.1827 -0.1581 0.0160 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0602 -0.0000 0.0000 0.0484 0.2487 -0.0000 87. (0.00102) RY*( 4) C 2 s( 1.83%)p45.79( 83.84%)d 7.68( 14.07%) f 0.14( 0.26%) 0.0000 0.0013 0.1268 0.0467 0.0066 -0.0000 -0.0000 0.0000 0.0239 0.2849 0.0458 0.0080 0.8485 0.1858 0.0000 0.0000 -0.0000 0.0000 -0.2401 0.1326 -0.0118 -0.1793 0.1809 0.0211 -0.0210 0.0000 -0.0055 -0.0439 -0.0000 -0.0000 0.0148 88. (0.00068) RY*( 5) C 2 s( 0.00%)p 1.00( 52.20%)d 0.78( 40.67%) f 0.14( 7.12%) 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0276 -0.6699 -0.2692 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.6177 0.0801 -0.0830 0.1091 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0619 0.0000 -0.0000 0.0734 0.2490 0.0000 89. (0.00011) RY*( 6) C 2 s( 1.33%)p16.10( 21.39%)d56.52( 75.10%) f 1.64( 2.18%) 0.0000 0.0024 0.0154 0.1140 -0.0073 0.0000 -0.0000 0.0000 0.0066 0.0417 -0.2818 0.0095 0.1547 -0.3297 -0.0000 -0.0000 0.0000 -0.0000 -0.2010 -0.1339 0.2974 0.3407 -0.1688 -0.6779 -0.0522 0.0000 0.0391 -0.0736 -0.0000 -0.0000 -0.1102 90. (0.00008) RY*( 7) C 2 s( 2.55%)p 5.85( 14.92%)d30.23( 77.14%) f 2.11( 5.38%) 91. (0.00005) RY*( 8) C 2 s( 6.24%)p 2.61( 16.27%)d12.07( 75.32%) f 0.35( 2.17%) 92. (0.00002) RY*( 9) C 2 s( 0.00%)p 1.00( 92.28%)d 0.06( 5.13%) f 0.03( 2.59%) 93. (0.00002) RY*(10) C 2 s( 87.68%)p 0.07( 6.04%)d 0.02( 2.18%) f 0.05( 4.10%) 94. (0.00000) RY*(11) C 2 s( 0.00%)p 1.00( 2.64%)d36.78( 97.25%) f 0.04( 0.10%) 95. (0.00001) RY*(12) C 2 s( 0.00%)p 1.00( 0.48%)d99.99( 99.44%) f 0.16( 0.08%) 96. (0.00001) RY*(13) C 2 s( 0.00%)p 1.00( 0.48%)d99.99( 99.41%) f 0.22( 0.11%) 97. (0.00001) RY*(14) C 2 s( 0.13%)p99.99( 79.07%)d99.99( 17.65%) f24.06( 3.15%) 98. (0.00000) RY*(15) C 2 s( 0.16%)p31.09( 5.02%)d99.99( 94.66%) f 0.96( 0.15%) 99. (0.00000) RY*(16) C 2 s( 6.51%)p 8.30( 54.00%)d 6.04( 39.27%) f 0.03( 0.22%) 100. (0.00000) RY*(17) C 2 s( 0.27%)p22.44( 6.08%)d99.99( 93.49%) f 0.60( 0.16%) 101. (0.00000) RY*(18) C 2 s( 91.85%)p 0.00( 0.02%)d 0.09( 8.11%) f 0.00( 0.01%) 102. (0.00000) RY*(19) C 2 s( 0.55%)p19.57( 10.85%)d99.99( 88.43%) f 0.30( 0.17%) 103. (0.00000) RY*(20) C 2 s( 0.18%)p 1.93( 0.35%)d17.24( 3.09%) f99.99( 96.39%) 104. (0.00000) RY*(21) C 2 s( 0.00%)p 1.00( 0.02%)d43.31( 0.79%) f99.99( 99.19%) 105. (0.00000) RY*(22) C 2 s( 1.73%)p 0.68( 1.17%)d 2.27( 3.92%) f53.85( 93.17%) 106. (0.00000) RY*(23) C 2 s( 0.16%)p 0.80( 0.12%)d28.31( 4.42%) f99.99( 95.30%) 107. (0.00000) RY*(24) C 2 s( 0.00%)p 1.00( 0.82%)d 1.65( 1.35%) f99.99( 97.83%) 108. (0.00000) RY*(25) C 2 s( 0.00%)p 1.00( 0.21%)d64.22( 13.60%) f99.99( 86.19%) 109. (0.00000) RY*(26) C 2 s( 1.73%)p 0.32( 0.56%)d 0.49( 0.85%) f55.82( 96.85%) 110. (0.00131) RY*( 1) O 3 s( 0.00%)p 1.00( 97.29%)d 0.03( 2.59%) f 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0040 0.9825 -0.0871 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0511 0.1495 -0.0139 -0.0279 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0074 0.0000 0.0000 -0.0094 -0.0321 0.0000 111. (0.00107) RY*( 2) O 3 s( 65.58%)p 0.15( 9.85%)d 0.37( 24.43%) f 0.00( 0.15%) -0.0000 0.0158 0.8093 0.0238 0.0025 0.0000 0.0000 0.0000 -0.0482 -0.1299 0.2700 0.0116 0.0441 -0.0655 0.0000 0.0000 0.0000 0.0000 0.1888 0.0067 0.3980 0.0122 0.2237 0.0012 0.0149 0.0000 -0.0170 0.0189 0.0000 0.0000 -0.0255 112. (0.00018) RY*( 3) O 3 s( 14.28%)p 4.34( 61.94%)d 1.61( 22.99%) f 0.06( 0.79%) 0.0000 -0.0268 0.3703 0.0706 0.0010 0.0000 0.0000 0.0000 0.0449 0.7703 0.1389 -0.0060 -0.0389 -0.0560 0.0000 0.0000 0.0000 0.0000 -0.1225 0.0067 -0.4065 -0.0142 -0.2221 -0.0085 -0.0225 0.0000 0.0421 -0.0308 0.0000 0.0000 0.0680 113. (0.00014) RY*( 4) O 3 s( 1.41%)p52.65( 74.05%)d16.96( 23.85%) f 0.49( 0.69%) 0.0000 -0.0053 0.1184 -0.0024 -0.0043 -0.0000 -0.0000 -0.0000 0.0052 -0.1577 0.0288 -0.0351 -0.8241 0.1855 -0.0000 -0.0000 -0.0000 -0.0000 -0.4103 -0.0885 -0.1049 0.0837 0.2100 0.0147 -0.0101 -0.0000 0.0324 -0.0225 -0.0000 -0.0000 0.0724 114. (0.00001) RY*( 5) O 3 s( 0.00%)p 1.00( 7.86%)d11.72( 92.13%) f 0.00( 0.01%) 115. (0.00000) RY*( 6) O 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 0.00( 0.00%) 116. (0.00001) RY*( 7) O 3 s( 10.62%)p 8.41( 89.33%)d 0.00( 0.05%) f 0.00( 0.00%) 117. (0.00001) RY*( 8) O 3 s( 99.63%)p 0.00( 0.31%)d 0.00( 0.06%) f 0.00( 0.00%) 118. (0.00000) RY*( 9) O 3 s( 0.37%)p99.99( 98.61%)d 2.71( 1.00%) f 0.04( 0.01%) 119. (0.00000) RY*(10) O 3 s( 0.00%)p 1.00( 92.87%)d 0.08( 7.13%) f 0.00( 0.00%) 120. (0.00000) RY*(11) O 3 s( 0.00%)p 1.00( 2.20%)d44.42( 97.80%) 121. (0.00000) RY*(12) O 3 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) f 0.00( 0.00%) 122. (0.00000) RY*(13) O 3 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 123. (0.00001) RY*(14) O 3 s( 1.17%)p21.02( 24.58%)d63.49( 74.24%) f 0.01( 0.01%) 124. (0.00000) RY*(15) O 3 s( 0.00%)p 1.00( 0.61%)d99.99( 99.38%) f 0.01( 0.00%) 125. (0.00001) RY*(16) O 3 s( 5.36%)p 5.70( 30.58%)d11.95( 64.05%) f 0.00( 0.00%) 126. (0.00000) RY*(17) O 3 s( 0.02%)p27.22( 0.56%)d99.99( 99.42%) f 0.11( 0.00%) 127. (0.00000) RY*(18) O 3 s( 1.67%)p 5.89( 9.84%)d52.97( 88.49%) f 0.00( 0.00%) 128. (0.00000) RY*(19) O 3 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) f 0.00( 0.00%) 129. (0.00000) RY*(20) O 3 s( 0.00%)p 1.00( 0.05%)d 0.90( 0.04%) f99.99( 99.91%) 130. (0.00000) RY*(21) O 3 s( 0.00%)p 0.00( 0.01%)d 0.00( 0.00%) f 1.00( 99.99%) 131. (0.00000) RY*(22) O 3 s( 0.00%)p 1.00( 0.21%)d 0.56( 0.12%) f99.99( 99.67%) 132. (0.00000) RY*(23) O 3 s( 0.00%)p 1.00( 0.11%)d 0.81( 0.09%) f99.99( 99.81%) 133. (0.00000) RY*(24) O 3 s( 0.00%)p 1.00( 0.01%)d 0.05( 0.00%) f99.99( 99.99%) 134. (0.00000) RY*(25) O 3 s( 0.00%)p 1.00( 0.13%)d 0.06( 0.01%) f99.99( 99.87%) 135. (0.00000) RY*(26) O 3 s( 0.02%)p45.76( 0.72%)d23.57( 0.37%) f99.99( 98.90%) 136. (0.01644) RY*( 1) C 4 s( 52.78%)p 0.88( 46.69%)d 0.01( 0.38%) f 0.00( 0.15%) 0.0000 0.0856 0.7211 0.0146 0.0159 0.1335 -0.5665 0.0334 -0.0771 0.3270 -0.0193 -0.0343 0.1103 -0.0219 0.0185 -0.0368 0.0232 -0.0179 -0.0134 0.0103 -0.0107 0.0212 0.0033 -0.0197 -0.0047 0.0161 -0.0093 0.0052 -0.0091 -0.0000 0.0315 137. (0.00540) RY*( 2) C 4 s( 41.61%)p 1.36( 56.64%)d 0.04( 1.61%) f 0.00( 0.14%) 0.0000 0.0013 0.6420 -0.0628 0.0035 0.0711 0.5940 -0.0335 -0.0410 -0.3430 0.0194 -0.0294 -0.2929 -0.0317 0.0626 -0.0335 0.0743 -0.0371 -0.0429 0.0214 -0.0362 0.0194 0.0128 -0.0001 0.0303 0.0007 -0.0004 -0.0103 0.0178 -0.0000 -0.0061 138. (0.00216) RY*( 3) C 4 s( 0.00%)p 1.00( 51.12%)d 0.82( 42.10%) f 0.13( 6.78%) 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0186 0.3568 -0.0121 -0.0323 0.6180 -0.0209 0.0000 0.0000 -0.0000 0.3010 0.0914 -0.0791 0.0080 -0.1369 0.0138 0.5213 0.1582 0.0000 0.0000 0.0000 0.0301 0.0521 0.0419 0.0242 -0.2487 -0.0000 139. (0.00102) RY*( 4) C 4 s( 1.83%)p45.79( 83.84%)d 7.68( 14.07%) f 0.14( 0.26%) 0.0000 0.0013 0.1268 0.0467 0.0066 0.0207 0.2468 0.0396 -0.0120 -0.1425 -0.0229 0.0080 0.8485 0.1858 -0.0102 -0.1553 -0.2079 0.1148 0.1200 -0.0663 0.0059 0.0896 0.1809 0.0211 -0.0210 -0.0047 0.0027 0.0220 -0.0381 -0.0000 0.0148 140. (0.00068) RY*( 5) C 4 s( 0.00%)p 1.00( 52.20%)d 0.78( 40.67%) f 0.14( 7.12%) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0138 -0.3350 -0.1346 -0.0239 -0.5802 -0.2332 -0.0000 0.0000 -0.0000 0.3088 0.0401 -0.0415 0.0545 -0.0718 0.0945 0.5349 0.0694 -0.0000 -0.0000 -0.0000 0.0310 0.0536 0.0636 0.0367 -0.2490 -0.0000 141. (0.00011) RY*( 6) C 4 s( 1.33%)p16.10( 21.39%)d56.52( 75.10%) f 1.64( 2.18%) 0.0000 0.0024 0.0154 0.1140 -0.0073 0.0057 0.0361 -0.2441 -0.0033 -0.0209 0.1409 0.0095 0.1547 -0.3297 0.2576 0.2951 -0.1741 -0.1160 0.1005 0.0670 -0.1487 -0.1704 -0.1688 -0.6779 -0.0522 0.0339 -0.0195 0.0368 -0.0637 -0.0000 -0.1102 142. (0.00008) RY*( 7) C 4 s( 2.55%)p 5.85( 14.92%)d30.23( 77.14%) f 2.11( 5.38%) 143. (0.00005) RY*( 8) C 4 s( 6.24%)p 2.61( 16.27%)d12.07( 75.32%) f 0.35( 2.17%) 144. (0.00002) RY*( 9) C 4 s( 0.33%)p99.99( 86.50%)d31.84( 10.42%) f 8.39( 2.75%) 145. (0.00001) RY*(10) C 4 s( 1.48%)p50.22( 74.29%)d16.25( 24.04%) f 0.13( 0.19%) 146. (0.00002) RY*(11) C 4 s( 90.44%)p 0.02( 2.22%)d 0.07( 6.36%) f 0.01( 0.98%) 147. (0.00001) RY*(12) C 4 s( 0.24%)p99.99( 71.55%)d71.83( 17.02%) f47.25( 11.19%) 148. (0.00000) RY*(13) C 4 s( 1.16%)p 1.45( 1.69%)d83.49( 97.06%) f 0.08( 0.09%) 149. (0.00001) RY*(14) C 4 s( 0.00%)p 1.00( 0.64%)d99.99( 99.33%) f 0.04( 0.03%) 150. (0.00001) RY*(15) C 4 s( 0.03%)p21.68( 0.69%)d99.99( 99.21%) f 2.34( 0.07%) 151. (0.00000) RY*(16) C 4 s( 1.09%)p 1.72( 1.88%)d88.63( 96.93%) f 0.09( 0.10%) 152. (0.00000) RY*(17) C 4 s( 0.79%)p 3.24( 2.57%)d99.99( 96.38%) f 0.32( 0.26%) 153. (0.00000) RY*(18) C 4 s( 2.31%)p 3.37( 7.80%)d38.63( 89.42%) f 0.20( 0.47%) 154. (0.00000) RY*(19) C 4 s( 91.91%)p 0.00( 0.36%)d 0.08( 7.31%) f 0.00( 0.43%) 155. (0.00000) RY*(20) C 4 s( 0.09%)p20.71( 1.84%)d37.29( 3.31%) f99.99( 94.77%) 156. (0.00000) RY*(21) C 4 s( 0.59%)p 3.56( 2.09%)d 5.64( 3.31%) f99.99( 94.02%) 157. (0.00000) RY*(22) C 4 s( 0.14%)p 5.99( 0.82%)d11.46( 1.57%) f99.99( 97.47%) 158. (0.00000) RY*(23) C 4 s( 0.02%)p41.17( 0.70%)d99.99( 2.05%) f99.99( 97.23%) 159. (0.00000) RY*(24) C 4 s( 0.02%)p58.84( 1.30%)d99.99( 4.61%) f99.99( 94.07%) 160. (0.00000) RY*(25) C 4 s( 0.02%)p30.33( 0.51%)d99.99( 14.09%) f99.99( 85.38%) 161. (0.00000) RY*(26) C 4 s( 0.31%)p 8.99( 2.77%)d 2.03( 0.63%) f99.99( 96.29%) 162. (0.00253) RY*( 1) N 5 s( 0.00%)p 1.00( 94.74%)d 0.05( 5.14%) f 0.00( 0.12%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0082 0.9733 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.1550 0.0164 0.0894 0.1381 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0340 0.0000 0.0000 -0.0086 0.0000 0.0000 163. (0.00253) RY*( 2) N 5 s( 0.00%)p 1.00( 94.74%)d 0.05( 5.14%) f 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0082 0.9733 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0894 0.1381 0.1550 0.0164 0.0000 0.0000 0.0000 0.0000 -0.0340 -0.0086 0.0000 0.0000 0.0000 164. (0.00067) RY*( 3) N 5 s( 13.04%)p 5.65( 73.61%)d 0.92( 11.96%) f 0.11( 1.39%) -0.0000 -0.0025 0.3602 -0.0246 -0.0064 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0185 0.8560 0.0552 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.3328 0.0939 -0.1179 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0062 165. (0.00008) RY*( 4) N 5 s( 67.75%)p 0.28( 18.70%)d 0.11( 7.65%) f 0.09( 5.90%) 166. (0.00005) RY*( 5) N 5 s( 0.00%)p 1.00( 1.82%)d53.26( 96.96%) f 0.67( 1.22%) 167. (0.00005) RY*( 6) N 5 s( 0.00%)p 1.00( 1.82%)d53.26( 96.96%) f 0.67( 1.22%) 168. (0.00003) RY*( 7) N 5 s( 37.11%)p 0.04( 1.47%)d 1.15( 42.59%) f 0.51( 18.83%) 169. (0.00002) RY*( 8) N 5 s( 78.00%)p 0.01( 0.95%)d 0.05( 4.13%) f 0.22( 16.92%) 170. (0.00001) RY*( 9) N 5 s( 0.76%)p99.99( 97.51%)d 1.80( 1.37%) f 0.46( 0.35%) 171. (0.00001) RY*(10) N 5 s( 0.00%)p 1.00( 98.28%)d 0.01( 0.92%) f 0.01( 0.79%) 172. (0.00001) RY*(11) N 5 s( 0.00%)p 1.00( 98.43%)d 0.01( 0.76%) f 0.01( 0.81%) 173. (0.00001) RY*(12) N 5 s( 0.00%)p 1.00( 0.31%)d99.99( 99.54%) f 0.47( 0.15%) 174. (0.00000) RY*(13) N 5 s( 0.00%)p 1.00( 3.16%)d30.64( 96.76%) f 0.03( 0.09%) 175. (0.00001) RY*(14) N 5 s( 0.00%)p 1.00( 0.31%)d99.99( 99.53%) f 0.52( 0.16%) 176. (0.00000) RY*(15) N 5 s( 0.00%)p 1.00( 3.19%)d30.34( 96.74%) f 0.02( 0.07%) 177. (0.00001) RY*(16) N 5 s( 0.73%)p10.50( 7.67%)d99.99( 90.71%) f 1.21( 0.88%) 178. (0.00000) RY*(17) N 5 s( 0.00%)p 1.00( 0.96%)d99.99( 99.02%) f 0.02( 0.02%) 179. (0.00000) RY*(18) N 5 s( 98.38%)p 0.00( 0.11%)d 0.01( 0.81%) f 0.01( 0.70%) 180. (0.00000) RY*(19) N 5 s( 0.00%)p 1.00( 0.83%)d99.99( 99.14%) f 0.03( 0.03%) 181. (0.00000) RY*(20) N 5 s( 4.20%)p 0.04( 0.17%)d 9.65( 40.55%) f13.10( 55.08%) 182. (0.00000) RY*(21) N 5 s( 0.00%)p 1.00( 0.77%)d 0.01( 0.00%) f99.99( 99.23%) 183. (0.00000) RY*(22) N 5 s( 0.00%)p 1.00( 0.76%)d 0.01( 0.00%) f99.99( 99.24%) 184. (0.00000) RY*(23) N 5 s( 0.00%)p 1.00( 0.17%)d 8.46( 1.47%) f99.99( 98.35%) 185. (0.00000) RY*(24) N 5 s( 0.00%)p 1.00( 0.18%)d 8.27( 1.47%) f99.99( 98.35%) 186. (0.00000) RY*(25) N 5 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 187. (0.00000) RY*(26) N 5 s( 0.05%)p 0.04( 0.00%)d 0.31( 0.01%) f99.99( 99.94%) 188. (0.01644) RY*( 1) C 6 s( 52.78%)p 0.88( 46.69%)d 0.01( 0.38%) f 0.00( 0.15%) 0.0000 0.0856 0.7211 0.0146 0.0159 -0.1335 0.5665 -0.0334 -0.0771 0.3270 -0.0193 -0.0343 0.1103 -0.0219 -0.0185 0.0368 -0.0232 0.0179 -0.0134 0.0103 -0.0107 0.0212 0.0033 -0.0197 -0.0047 -0.0161 -0.0093 0.0052 0.0091 0.0000 0.0315 189. (0.00540) RY*( 2) C 6 s( 41.61%)p 1.36( 56.64%)d 0.04( 1.61%) f 0.00( 0.14%) 0.0000 0.0013 0.6420 -0.0628 0.0035 -0.0711 -0.5940 0.0335 -0.0410 -0.3430 0.0194 -0.0294 -0.2929 -0.0317 -0.0626 0.0335 -0.0743 0.0371 -0.0429 0.0214 -0.0362 0.0194 0.0128 -0.0001 0.0303 -0.0007 -0.0004 -0.0103 -0.0178 0.0000 -0.0061 190. (0.00216) RY*( 3) C 6 s( 0.00%)p 1.00( 51.12%)d 0.82( 42.10%) f 0.13( 6.78%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0186 -0.3568 0.0121 -0.0323 0.6180 -0.0209 0.0000 0.0000 -0.0000 -0.3010 -0.0914 0.0791 -0.0080 -0.1369 0.0138 0.5213 0.1582 0.0000 0.0000 0.0000 -0.0301 0.0521 0.0419 -0.0242 0.2487 0.0000 191. (0.00102) RY*( 4) C 6 s( 1.83%)p45.79( 83.84%)d 7.68( 14.07%) f 0.14( 0.26%) 0.0000 0.0013 0.1268 0.0467 0.0066 -0.0207 -0.2468 -0.0396 -0.0120 -0.1425 -0.0229 0.0080 0.8485 0.1858 0.0102 0.1553 0.2079 -0.1148 0.1200 -0.0663 0.0059 0.0896 0.1809 0.0211 -0.0210 0.0047 0.0027 0.0220 0.0381 0.0000 0.0148 192. (0.00068) RY*( 5) C 6 s( 0.00%)p 1.00( 52.20%)d 0.78( 40.67%) f 0.14( 7.12%) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0138 0.3350 0.1346 -0.0239 -0.5802 -0.2332 0.0000 0.0000 -0.0000 -0.3088 -0.0401 0.0415 -0.0545 -0.0718 0.0945 0.5349 0.0694 -0.0000 -0.0000 -0.0000 -0.0310 0.0536 0.0636 -0.0367 0.2490 -0.0000 193. (0.00011) RY*( 6) C 6 s( 1.33%)p16.10( 21.39%)d56.52( 75.10%) f 1.64( 2.18%) 0.0000 0.0024 0.0154 0.1140 -0.0073 -0.0057 -0.0361 0.2441 -0.0033 -0.0209 0.1409 0.0095 0.1547 -0.3297 -0.2576 -0.2951 0.1741 0.1160 0.1005 0.0670 -0.1487 -0.1704 -0.1688 -0.6779 -0.0522 -0.0339 -0.0195 0.0368 0.0637 0.0000 -0.1102 194. (0.00008) RY*( 7) C 6 s( 2.55%)p 5.85( 14.92%)d30.23( 77.14%) f 2.11( 5.38%) 195. (0.00005) RY*( 8) C 6 s( 6.24%)p 2.61( 16.27%)d12.07( 75.32%) f 0.35( 2.17%) 196. (0.00002) RY*( 9) C 6 s( 0.33%)p99.99( 86.50%)d31.84( 10.42%) f 8.39( 2.75%) 197. (0.00001) RY*(10) C 6 s( 1.48%)p50.22( 74.29%)d16.25( 24.04%) f 0.13( 0.19%) 198. (0.00002) RY*(11) C 6 s( 90.44%)p 0.02( 2.22%)d 0.07( 6.36%) f 0.01( 0.98%) 199. (0.00001) RY*(12) C 6 s( 0.24%)p99.99( 71.55%)d71.83( 17.02%) f47.25( 11.19%) 200. (0.00000) RY*(13) C 6 s( 1.16%)p 1.45( 1.69%)d83.49( 97.06%) f 0.08( 0.09%) 201. (0.00001) RY*(14) C 6 s( 0.00%)p 1.00( 0.64%)d99.99( 99.33%) f 0.04( 0.03%) 202. (0.00001) RY*(15) C 6 s( 0.03%)p21.68( 0.69%)d99.99( 99.21%) f 2.34( 0.07%) 203. (0.00000) RY*(16) C 6 s( 1.09%)p 1.72( 1.88%)d88.63( 96.93%) f 0.09( 0.10%) 204. (0.00000) RY*(17) C 6 s( 0.79%)p 3.24( 2.57%)d99.99( 96.38%) f 0.32( 0.26%) 205. (0.00000) RY*(18) C 6 s( 2.31%)p 3.37( 7.80%)d38.63( 89.42%) f 0.20( 0.47%) 206. (0.00000) RY*(19) C 6 s( 91.91%)p 0.00( 0.36%)d 0.08( 7.31%) f 0.00( 0.43%) 207. (0.00000) RY*(20) C 6 s( 0.09%)p20.71( 1.84%)d37.29( 3.31%) f99.99( 94.77%) 208. (0.00000) RY*(21) C 6 s( 0.59%)p 3.56( 2.09%)d 5.64( 3.31%) f99.99( 94.02%) 209. (0.00000) RY*(22) C 6 s( 0.14%)p 5.99( 0.82%)d11.46( 1.57%) f99.99( 97.47%) 210. (0.00000) RY*(23) C 6 s( 0.02%)p41.17( 0.70%)d99.99( 2.05%) f99.99( 97.23%) 211. (0.00000) RY*(24) C 6 s( 0.02%)p58.84( 1.30%)d99.99( 4.61%) f99.99( 94.07%) 212. (0.00000) RY*(25) C 6 s( 0.02%)p30.33( 0.51%)d99.99( 14.09%) f99.99( 85.38%) 213. (0.00000) RY*(26) C 6 s( 0.31%)p 8.99( 2.77%)d 2.03( 0.63%) f99.99( 96.29%) 214. (0.00131) RY*( 1) O 7 s( 0.00%)p 1.00( 97.29%)d 0.03( 2.59%) f 0.00( 0.12%) -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0020 0.4912 -0.0435 0.0034 0.8509 -0.0754 0.0000 -0.0000 0.0000 0.0255 0.0747 -0.0070 -0.0139 -0.0121 -0.0242 0.0442 0.1294 -0.0000 -0.0000 -0.0000 -0.0037 -0.0064 -0.0081 -0.0047 0.0321 0.0000 215. (0.00107) RY*( 2) O 7 s( 65.58%)p 0.15( 9.85%)d 0.37( 24.43%) f 0.00( 0.15%) -0.0000 0.0158 0.8093 0.0238 0.0025 -0.0418 -0.1125 0.2338 0.0241 0.0649 -0.1350 0.0116 0.0441 -0.0655 0.3446 0.0105 0.1635 0.0058 -0.0944 -0.0034 -0.1990 -0.0061 0.2237 0.0012 0.0149 -0.0148 0.0085 -0.0094 0.0163 0.0000 -0.0255 216. (0.00018) RY*( 3) O 7 s( 14.28%)p 4.34( 61.94%)d 1.61( 22.99%) f 0.06( 0.79%) 0.0000 -0.0268 0.3703 0.0706 0.0010 0.0389 0.6671 0.1203 -0.0225 -0.3852 -0.0695 -0.0060 -0.0389 -0.0560 -0.3520 -0.0123 -0.1061 0.0058 0.0612 -0.0034 0.2032 0.0071 -0.2221 -0.0085 -0.0225 0.0365 -0.0211 0.0154 -0.0267 -0.0000 0.0680 217. (0.00014) RY*( 4) O 7 s( 1.41%)p52.65( 74.05%)d16.96( 23.85%) f 0.49( 0.69%) 0.0000 -0.0053 0.1184 -0.0024 -0.0043 0.0045 -0.1366 0.0250 -0.0026 0.0788 -0.0144 -0.0351 -0.8241 0.1855 -0.0908 0.0725 -0.3553 -0.0766 0.2052 0.0443 0.0525 -0.0418 0.2100 0.0147 -0.0101 0.0281 -0.0162 0.0113 -0.0195 0.0000 0.0724 218. (0.00001) RY*( 5) O 7 s( 8.29%)p11.06( 91.65%)d 0.01( 0.06%) f 0.00( 0.00%) 219. (0.00001) RY*( 6) O 7 s( 0.83%)p 8.26( 6.88%)d99.99( 91.29%) f 1.20( 1.00%) 220. (0.00000) RY*( 7) O 7 s( 2.59%)p37.65( 97.36%)d 0.02( 0.05%) f 0.00( 0.00%) 221. (0.00001) RY*( 8) O 7 s( 99.65%)p 0.00( 0.30%)d 0.00( 0.05%) f 0.00( 0.00%) 222. (0.00000) RY*( 9) O 7 s( 0.56%)p99.99( 98.09%)d 2.37( 1.34%) f 0.02( 0.01%) 223. (0.00001) RY*(10) O 7 s( 4.43%)p 6.11( 27.08%)d15.44( 68.45%) f 0.01( 0.03%) 224. (0.00000) RY*(11) O 7 s( 0.02%)p42.84( 0.99%)d99.99( 98.98%) f 0.17( 0.00%) 225. (0.00001) RY*(12) O 7 s( 0.78%)p23.72( 18.56%)d99.99( 80.65%) f 0.00( 0.00%) 226. (0.00000) RY*(13) O 7 s( 0.00%)p 1.00( 0.47%)d99.99( 99.52%) f 0.01( 0.00%) 227. (0.00000) RY*(14) O 7 s( 0.20%)p23.87( 4.74%)d99.99( 95.06%) f 0.00( 0.00%) 228. (0.00000) RY*(15) O 7 s( 0.00%)p 1.00( 0.22%)d99.99( 99.78%) f 0.00( 0.00%) 229. (0.00000) RY*(16) O 7 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 230. (0.00000) RY*(17) O 7 s( 0.00%)p 1.00( 1.79%)d54.74( 98.20%) f 0.00( 0.00%) 231. (0.00000) RY*(18) O 7 s( 1.47%)p 6.59( 9.65%)d60.67( 88.89%) f 0.00( 0.00%) 232. (0.00000) RY*(19) O 7 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) f 0.00( 0.00%) 233. (0.00000) RY*(20) O 7 s( 0.00%)p 1.00( 0.03%)d 5.72( 0.15%) f99.99( 99.82%) 234. (0.00000) RY*(21) O 7 s( 0.01%)p 1.00( 0.09%)d 3.63( 0.33%) f99.99( 99.57%) 235. (0.00000) RY*(22) O 7 s( 0.00%)p 1.00( 0.04%)d 2.03( 0.08%) f99.99( 99.88%) 236. (0.00000) RY*(23) O 7 s( 0.00%)p 1.00( 0.03%)d 2.04( 0.06%) f99.99( 99.92%) 237. (0.00000) RY*(24) O 7 s( 0.00%)p 1.00( 0.05%)d 4.27( 0.22%) f99.99( 99.72%) 238. (0.00000) RY*(25) O 7 s( 0.00%)p 1.00( 0.13%)d 0.08( 0.01%) f99.99( 99.86%) 239. (0.00000) RY*(26) O 7 s( 0.03%)p23.59( 0.62%)d38.82( 1.01%) f99.99( 98.34%) 240. (0.00131) RY*( 1) O 8 s( 0.00%)p 1.00( 97.29%)d 0.03( 2.59%) f 0.00( 0.12%) -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0020 -0.4912 0.0435 0.0034 0.8509 -0.0754 0.0000 -0.0000 0.0000 -0.0255 -0.0747 0.0070 0.0139 -0.0121 -0.0242 0.0442 0.1294 -0.0000 -0.0000 -0.0000 0.0037 -0.0064 -0.0081 0.0047 -0.0321 0.0000 241. (0.00107) RY*( 2) O 8 s( 65.58%)p 0.15( 9.85%)d 0.37( 24.43%) f 0.00( 0.15%) 0.0000 0.0158 0.8093 0.0238 0.0025 0.0418 0.1125 -0.2338 0.0241 0.0649 -0.1350 0.0116 0.0441 -0.0655 -0.3446 -0.0105 -0.1635 -0.0058 -0.0944 -0.0034 -0.1990 -0.0061 0.2237 0.0012 0.0149 0.0148 0.0085 -0.0094 -0.0163 -0.0000 -0.0255 242. (0.00018) RY*( 3) O 8 s( 14.28%)p 4.34( 61.94%)d 1.61( 22.99%) f 0.06( 0.79%) -0.0000 -0.0268 0.3703 0.0706 0.0010 -0.0389 -0.6671 -0.1203 -0.0225 -0.3852 -0.0695 -0.0060 -0.0389 -0.0560 0.3520 0.0123 0.1061 -0.0058 0.0612 -0.0034 0.2032 0.0071 -0.2221 -0.0085 -0.0225 -0.0365 -0.0211 0.0154 0.0267 0.0000 0.0680 243. (0.00014) RY*( 4) O 8 s( 1.41%)p52.65( 74.05%)d16.96( 23.85%) f 0.49( 0.69%) -0.0000 -0.0053 0.1184 -0.0024 -0.0043 -0.0045 0.1366 -0.0250 -0.0026 0.0788 -0.0144 -0.0351 -0.8241 0.1855 0.0908 -0.0725 0.3553 0.0766 0.2052 0.0443 0.0525 -0.0418 0.2100 0.0147 -0.0101 -0.0281 -0.0162 0.0113 0.0195 -0.0000 0.0724 244. (0.00001) RY*( 5) O 8 s( 8.29%)p11.06( 91.65%)d 0.01( 0.06%) f 0.00( 0.00%) 245. (0.00001) RY*( 6) O 8 s( 0.83%)p 8.26( 6.88%)d99.99( 91.29%) f 1.20( 1.00%) 246. (0.00000) RY*( 7) O 8 s( 2.59%)p37.65( 97.36%)d 0.02( 0.05%) f 0.00( 0.00%) 247. (0.00001) RY*( 8) O 8 s( 99.65%)p 0.00( 0.30%)d 0.00( 0.05%) f 0.00( 0.00%) 248. (0.00000) RY*( 9) O 8 s( 0.56%)p99.99( 98.09%)d 2.37( 1.34%) f 0.02( 0.01%) 249. (0.00001) RY*(10) O 8 s( 4.43%)p 6.11( 27.08%)d15.44( 68.45%) f 0.01( 0.03%) 250. (0.00000) RY*(11) O 8 s( 0.02%)p42.84( 0.99%)d99.99( 98.98%) f 0.17( 0.00%) 251. (0.00001) RY*(12) O 8 s( 0.78%)p23.72( 18.56%)d99.99( 80.65%) f 0.00( 0.00%) 252. (0.00000) RY*(13) O 8 s( 0.00%)p 1.00( 0.47%)d99.99( 99.52%) f 0.01( 0.00%) 253. (0.00000) RY*(14) O 8 s( 0.20%)p23.87( 4.74%)d99.99( 95.06%) f 0.00( 0.00%) 254. (0.00000) RY*(15) O 8 s( 0.00%)p 1.00( 0.22%)d99.99( 99.78%) f 0.00( 0.00%) 255. (0.00000) RY*(16) O 8 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 256. (0.00000) RY*(17) O 8 s( 0.00%)p 1.00( 1.79%)d54.74( 98.20%) f 0.00( 0.00%) 257. (0.00000) RY*(18) O 8 s( 1.47%)p 6.59( 9.65%)d60.67( 88.89%) f 0.00( 0.00%) 258. (0.00000) RY*(19) O 8 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) f 0.00( 0.00%) 259. (0.00000) RY*(20) O 8 s( 0.00%)p 1.00( 0.03%)d 5.72( 0.15%) f99.99( 99.82%) 260. (0.00000) RY*(21) O 8 s( 0.01%)p 1.00( 0.09%)d 3.63( 0.33%) f99.99( 99.57%) 261. (0.00000) RY*(22) O 8 s( 0.00%)p 1.00( 0.04%)d 2.03( 0.08%) f99.99( 99.88%) 262. (0.00000) RY*(23) O 8 s( 0.00%)p 1.00( 0.03%)d 2.04( 0.06%) f99.99( 99.92%) 263. (0.00000) RY*(24) O 8 s( 0.00%)p 1.00( 0.05%)d 4.27( 0.22%) f99.99( 99.72%) 264. (0.00000) RY*(25) O 8 s( 0.00%)p 1.00( 0.13%)d 0.08( 0.01%) f99.99( 99.86%) 265. (0.00000) RY*(26) O 8 s( 0.03%)p23.59( 0.62%)d38.82( 1.01%) f99.99( 98.34%) 266. (0.05008) BD*( 1)Mn 1 - C 2 ( 73.87%) 0.8595*Mn 1 s( 24.17%)p 2.22( 53.74%)d 0.91( 22.07%) f 0.00( 0.01%)g 0.00( 0.00%) 0.0000 0.0000 -0.0009 0.4916 0.0058 0.0015 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0002 0.6844 0.0041 0.0003 -0.0000 0.0005 -0.2623 -0.0106 -0.0052 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.3404 -0.0319 0.0051 0.0070 -0.2836 -0.0268 0.0002 0.0029 -0.1493 -0.0175 0.0003 0.0019 0.0064 0.0012 0.0000 -0.0000 -0.0001 -0.0010 0.0058 0.0010 -0.0000 0.0000 -0.0000 0.0000 -0.0055 -0.0015 0.0003 0.0000 0.0009 -0.0001 0.0000 0.0000 0.0004 0.0010 0.0000 ( 26.13%) -0.5111* C 2 s( 66.56%)p 0.50( 33.41%)d 0.00( 0.01%) f 0.00( 0.01%) 0.0001 0.8143 0.0492 0.0006 -0.0006 0.0000 0.0000 -0.0000 -0.5657 0.0234 0.0089 0.1161 -0.0026 -0.0050 -0.0000 -0.0000 0.0000 -0.0000 0.0018 -0.0048 0.0029 -0.0093 0.0025 -0.0042 -0.0039 -0.0000 0.0038 -0.0056 0.0000 0.0000 0.0092 267. (0.05008) BD*( 1)Mn 1 - C 4 ( 73.87%) 0.8595*Mn 1 s( 24.17%)p 2.22( 53.74%)d 0.91( 22.07%) f 0.00( 0.01%)g 0.00( 0.00%) 0.0000 0.0000 -0.0009 0.4916 0.0058 0.0015 0.0000 0.0002 0.5927 0.0035 0.0003 -0.0000 -0.0001 -0.3422 -0.0020 -0.0001 -0.0000 0.0005 -0.2623 -0.0106 -0.0052 -0.2456 -0.0232 0.0001 0.0025 -0.2948 -0.0276 0.0044 0.0061 0.1702 0.0159 -0.0025 -0.0035 0.1418 0.0134 -0.0001 -0.0015 -0.1493 -0.0175 0.0003 0.0019 0.0064 0.0012 -0.0001 -0.0009 0.0000 0.0005 -0.0029 -0.0005 0.0050 0.0008 -0.0000 -0.0000 -0.0055 -0.0015 0.0003 0.0008 -0.0004 0.0000 -0.0001 0.0000 0.0004 -0.0005 -0.0009 ( 26.13%) -0.5111* C 4 s( 66.56%)p 0.50( 33.41%)d 0.00( 0.01%) f 0.00( 0.01%) 0.0001 0.8143 0.0492 0.0006 -0.0006 -0.4899 0.0202 0.0077 0.2828 -0.0117 -0.0045 0.1161 -0.0026 -0.0050 0.0025 -0.0081 0.0015 -0.0042 -0.0009 0.0024 -0.0015 0.0047 0.0025 -0.0042 -0.0039 0.0033 -0.0019 0.0028 -0.0049 0.0000 0.0092 268. (0.12974) BD*( 1)Mn 1 - N 5 ( 66.74%) 0.8169*Mn 1 s( 24.97%)p 1.25( 31.11%)d 1.76( 43.89%) f 0.00( 0.04%)g 0.00( 0.00%) 0.0000 0.0000 -0.0012 0.4994 -0.0157 -0.0056 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0001 0.5571 0.0225 -0.0156 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.6620 0.0256 0.0013 0.0032 0.0182 0.0052 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0006 -0.0001 0.0030 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0000 0.0000 ( 33.26%) -0.5768* N 5 s( 78.07%)p 0.28( 21.82%)d 0.00( 0.11%) f 0.00( 0.00%) 0.0000 0.8836 0.0037 0.0027 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4671 -0.0025 0.0027 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0329 0.0017 -0.0045 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0001 269. (0.15712) BD*( 2)Mn 1 - N 5 ( 72.98%) 0.8543*Mn 1 s( 2.55%)p18.49( 47.24%)d19.63( 50.16%) f 0.01( 0.04%)g 0.00( 0.01%) 0.0000 0.0000 -0.0019 0.1573 -0.0285 -0.0009 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015 0.6864 0.0144 -0.0320 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.7014 0.0976 -0.0051 -0.0042 -0.0186 -0.0031 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0029 0.0021 -0.0076 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0000 ( 27.02%) -0.5198* N 5 s( 21.91%)p 3.56( 77.98%)d 0.00( 0.10%) f 0.00( 0.00%) 0.0003 0.4681 -0.0044 -0.0036 0.0002 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.8831 -0.0028 0.0046 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0314 -0.0051 0.0055 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 270. (0.02345) BD*( 3)Mn 1 - N 5 ( 57.79%) 0.7602*Mn 1 s( 0.00%)p 1.00( 27.47%)d 2.63( 72.35%) f 0.01( 0.17%)g 0.00( 0.01%) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0004 0.5241 -0.0049 0.0089 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7891 -0.0078 0.0159 -0.0016 0.3157 0.0307 0.0016 0.0002 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0403 -0.0026 -0.0055 0.0027 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0092 0.0012 0.0000 -0.0000 -0.0000 0.0003 -0.0000 ( 42.21%) -0.6497* N 5 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.22%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0045 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0464 0.0020 0.0032 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0140 -0.0001 0.0000 0.0000 0.0000 271. (0.02345) BD*( 4)Mn 1 - N 5 ( 57.79%) 0.7602*Mn 1 s( 0.00%)p 1.00( 27.47%)d 2.63( 72.35%) f 0.01( 0.17%)g 0.00( 0.01%) 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0004 0.5241 -0.0049 0.0089 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.3157 0.0307 0.0016 0.0002 0.7891 -0.0078 0.0159 -0.0016 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0403 -0.0026 0.0000 -0.0000 0.0000 -0.0000 -0.0055 0.0027 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0092 0.0000 0.0000 0.0012 0.0000 0.0000 0.0000 -0.0003 ( 42.21%) -0.6497* N 5 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.22%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0045 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0032 -0.0000 -0.0464 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0140 0.0000 0.0000 -0.0001 0.0000 0.0000 272. (0.05008) BD*( 1)Mn 1 - C 6 ( 73.87%) 0.8595*Mn 1 s( 24.17%)p 2.22( 53.74%)d 0.91( 22.07%) f 0.00( 0.01%)g 0.00( 0.00%) 0.0000 0.0000 -0.0009 0.4916 0.0058 0.0015 -0.0000 -0.0002 -0.5927 -0.0035 -0.0003 -0.0000 -0.0001 -0.3422 -0.0020 -0.0001 -0.0000 0.0005 -0.2623 -0.0106 -0.0052 0.2456 0.0232 -0.0001 -0.0025 0.2948 0.0276 -0.0044 -0.0061 0.1702 0.0159 -0.0025 -0.0035 0.1418 0.0134 -0.0001 -0.0015 -0.1493 -0.0175 0.0003 0.0019 0.0064 0.0012 0.0001 0.0009 0.0000 0.0005 -0.0029 -0.0005 -0.0050 -0.0008 0.0000 0.0000 -0.0055 -0.0015 0.0003 -0.0008 -0.0004 0.0000 0.0001 -0.0000 0.0004 -0.0005 0.0009 ( 26.13%) -0.5111* C 6 s( 66.56%)p 0.50( 33.41%)d 0.00( 0.01%) f 0.00( 0.01%) 0.0001 0.8143 0.0492 0.0006 -0.0006 0.4899 -0.0202 -0.0077 0.2828 -0.0117 -0.0045 0.1161 -0.0026 -0.0050 -0.0025 0.0081 -0.0015 0.0042 -0.0009 0.0024 -0.0015 0.0047 0.0025 -0.0042 -0.0039 -0.0033 -0.0019 0.0028 0.0049 -0.0000 0.0092 273. (0.00712) BD*( 1) C 2 - O 3 ( 69.90%) 0.8361* C 2 s( 36.08%)p 1.77( 63.80%)d 0.00( 0.09%) f 0.00( 0.02%) -0.0001 0.5734 -0.1790 -0.0003 0.0017 -0.0000 -0.0000 0.0000 0.7713 0.0639 -0.0039 -0.1969 -0.0140 -0.0003 0.0000 0.0000 -0.0000 0.0000 -0.0109 0.0044 -0.0219 0.0126 -0.0105 0.0073 0.0040 0.0000 -0.0067 0.0054 -0.0000 -0.0000 -0.0110 ( 30.10%) -0.5486* O 3 s( 48.80%)p 1.03( 50.44%)d 0.02( 0.73%) f 0.00( 0.02%) 0.0000 0.6986 -0.0040 0.0022 0.0002 0.0000 0.0000 0.0000 -0.7026 0.0117 0.0050 0.1029 -0.0022 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0264 -0.0008 -0.0719 -0.0017 -0.0381 -0.0008 -0.0040 0.0000 0.0077 -0.0053 0.0000 0.0000 0.0119 274. (0.14656) BD*( 2) C 2 - O 3 ( 76.30%) 0.8735* C 2 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) f 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 0.0055 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0485 0.0048 -0.0105 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0024 0.0000 0.0000 0.0016 0.0062 0.0000 ( 23.70%) -0.4868* O 3 s( 0.00%)p 1.00( 99.44%)d 0.01( 0.53%) f 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9972 -0.0009 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0716 0.0012 0.0139 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0029 0.0000 0.0000 -0.0049 -0.0151 0.0000 275. (0.02136) BD*( 3) C 2 - O 3 ( 73.91%) 0.8597* C 2 s( 0.05%)p99.99( 99.73%)d 4.43( 0.22%) f 0.07( 0.00%) -0.0000 0.0220 0.0008 -0.0017 0.0001 0.0000 0.0000 -0.0000 0.2312 0.0076 0.0010 0.9715 -0.0048 0.0070 -0.0000 -0.0000 0.0000 -0.0000 0.0417 0.0040 -0.0098 0.0003 -0.0171 -0.0026 0.0039 -0.0000 0.0022 0.0035 0.0000 0.0000 0.0013 ( 26.09%) -0.5108* O 3 s( 0.08%)p99.99( 99.35%)d 6.94( 0.55%) f 0.32( 0.03%) 0.0000 0.0281 -0.0003 -0.0005 0.0001 0.0000 0.0000 0.0000 0.1719 0.0004 0.0005 0.9818 -0.0026 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0694 0.0007 0.0120 -0.0005 0.0229 -0.0002 -0.0075 0.0000 -0.0080 -0.0113 0.0000 0.0000 -0.0028 276. (0.00712) BD*( 1) C 4 - O 7 ( 69.90%) 0.8361* C 4 s( 36.08%)p 1.77( 63.80%)d 0.00( 0.09%) f 0.00( 0.02%) -0.0001 0.5734 -0.1790 -0.0003 0.0017 0.6680 0.0553 -0.0033 -0.3857 -0.0320 0.0019 -0.1969 -0.0140 -0.0003 -0.0189 0.0109 -0.0095 0.0038 0.0055 -0.0022 0.0109 -0.0063 -0.0105 0.0073 0.0040 -0.0058 0.0034 -0.0027 0.0047 -0.0000 -0.0110 ( 30.10%) -0.5486* O 7 s( 48.80%)p 1.03( 50.44%)d 0.02( 0.73%) f 0.00( 0.02%) 0.0000 0.6986 -0.0040 0.0022 0.0002 -0.6085 0.0101 0.0043 0.3513 -0.0058 -0.0025 0.1029 -0.0022 -0.0012 -0.0623 -0.0015 -0.0228 -0.0007 0.0132 0.0004 0.0360 0.0009 -0.0381 -0.0008 -0.0040 0.0067 -0.0038 0.0027 -0.0046 0.0000 0.0119 277. (0.14656) BD*( 2) C 4 - O 7 ( 76.30%) 0.8735* C 4 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) f 0.00( 0.00%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.4994 0.0028 0.0029 0.8649 0.0048 0.0050 0.0000 0.0000 -0.0000 0.0242 0.0024 -0.0052 -0.0010 -0.0091 -0.0018 0.0420 0.0041 0.0000 -0.0000 -0.0000 0.0012 0.0021 0.0014 0.0008 -0.0062 0.0000 ( 23.70%) -0.4868* O 7 s( 0.00%)p 1.00( 99.44%)d 0.01( 0.53%) f 0.00( 0.03%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.4986 -0.0004 -0.0002 0.8636 -0.0008 -0.0004 -0.0000 0.0000 0.0000 -0.0358 0.0006 0.0070 -0.0000 0.0121 -0.0001 -0.0620 0.0010 0.0000 0.0000 0.0000 -0.0014 -0.0025 -0.0042 -0.0024 0.0151 -0.0000 278. (0.02136) BD*( 3) C 4 - O 7 ( 73.91%) 0.8597* C 4 s( 0.05%)p99.99( 99.73%)d 4.43( 0.22%) f 0.07( 0.00%) -0.0000 0.0220 0.0008 -0.0017 0.0001 0.2003 0.0065 0.0009 -0.1156 -0.0038 -0.0005 0.9715 -0.0048 0.0070 -0.0085 0.0003 0.0361 0.0034 -0.0209 -0.0020 0.0049 -0.0002 -0.0171 -0.0026 0.0039 0.0019 -0.0011 -0.0018 0.0031 -0.0000 0.0013 ( 26.09%) -0.5108* O 7 s( 0.08%)p99.99( 99.35%)d 6.94( 0.55%) f 0.32( 0.03%) 0.0000 0.0281 -0.0003 -0.0005 0.0001 0.1488 0.0003 0.0004 -0.0859 -0.0002 -0.0003 0.9818 -0.0026 -0.0010 0.0104 -0.0004 -0.0601 0.0006 0.0347 -0.0003 -0.0060 0.0002 0.0229 -0.0002 -0.0075 -0.0069 0.0040 0.0056 -0.0097 0.0000 -0.0028 279. (0.00712) BD*( 1) C 6 - O 8 ( 69.90%) 0.8361* C 6 s( 36.08%)p 1.77( 63.80%)d 0.00( 0.09%) f 0.00( 0.02%) -0.0001 0.5734 -0.1790 -0.0003 0.0017 -0.6680 -0.0553 0.0033 -0.3857 -0.0320 0.0019 -0.1969 -0.0140 -0.0003 0.0189 -0.0109 0.0095 -0.0038 0.0055 -0.0022 0.0109 -0.0063 -0.0105 0.0073 0.0040 0.0058 0.0034 -0.0027 -0.0047 0.0000 -0.0110 ( 30.10%) -0.5486* O 8 s( 48.80%)p 1.03( 50.44%)d 0.02( 0.73%) f 0.00( 0.02%) 0.0000 0.6986 -0.0040 0.0022 0.0002 0.6085 -0.0101 -0.0043 0.3513 -0.0058 -0.0025 0.1029 -0.0022 -0.0012 0.0623 0.0015 0.0228 0.0007 0.0132 0.0004 0.0360 0.0009 -0.0381 -0.0008 -0.0040 -0.0067 -0.0038 0.0027 0.0046 -0.0000 0.0119 280. (0.14656) BD*( 2) C 6 - O 8 ( 76.30%) 0.8735* C 6 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) f 0.00( 0.00%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.4994 -0.0028 -0.0029 0.8649 0.0048 0.0050 0.0000 0.0000 0.0000 -0.0242 -0.0024 0.0052 0.0010 -0.0091 -0.0018 0.0420 0.0041 0.0000 -0.0000 -0.0000 -0.0012 0.0021 0.0014 -0.0008 0.0062 0.0000 ( 23.70%) -0.4868* O 8 s( 0.00%)p 1.00( 99.44%)d 0.01( 0.53%) f 0.00( 0.03%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.4986 0.0004 0.0002 0.8636 -0.0008 -0.0004 -0.0000 0.0000 0.0000 0.0358 -0.0006 -0.0070 0.0000 0.0121 -0.0001 -0.0620 0.0010 0.0000 0.0000 0.0000 0.0014 -0.0025 -0.0042 0.0024 -0.0151 -0.0000 281. (0.02136) BD*( 3) C 6 - O 8 ( 73.91%) 0.8597* C 6 s( 0.05%)p99.99( 99.73%)d 4.43( 0.22%) f 0.07( 0.00%) -0.0000 0.0220 0.0008 -0.0017 0.0001 -0.2003 -0.0065 -0.0009 -0.1156 -0.0038 -0.0005 0.9715 -0.0048 0.0070 0.0085 -0.0003 -0.0361 -0.0034 -0.0209 -0.0020 0.0049 -0.0002 -0.0171 -0.0026 0.0039 -0.0019 -0.0011 -0.0018 -0.0031 0.0000 0.0013 ( 26.09%) -0.5108* O 8 s( 0.08%)p99.99( 99.35%)d 6.94( 0.55%) f 0.32( 0.03%) 0.0000 0.0281 -0.0003 -0.0005 0.0001 -0.1488 -0.0003 -0.0004 -0.0859 -0.0002 -0.0003 0.9818 -0.0026 -0.0010 -0.0104 0.0004 0.0601 -0.0006 0.0347 -0.0003 -0.0060 0.0002 0.0229 -0.0002 -0.0075 0.0069 0.0040 0.0056 0.0097 -0.0000 -0.0028 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 - C 2 107.8 90.0 111.9 90.0 4.1 78.5 270.0 6.3 2. BD ( 1)Mn 1 - C 4 107.8 330.0 111.9 330.0 4.1 78.5 150.0 6.3 4. BD ( 2)Mn 1 - N 5 0.0 0.0 -- -- -- 0.0 0.0 180.0 5. BD ( 3)Mn 1 - N 5 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. BD ( 4)Mn 1 - N 5 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 7. BD ( 1)Mn 1 - C 6 107.8 210.0 111.9 210.0 4.1 78.5 30.0 6.3 8. BD ( 1) C 2 - O 3 101.6 90.0 104.3 90.0 2.6 81.7 270.0 3.4 9. BD ( 2) C 2 - O 3 101.6 90.0 90.0 0.0 90.0 90.0 0.0 90.0 10. BD ( 3) C 2 - O 3 101.6 90.0 13.8 90.0 87.8 10.0 90.0 88.4 11. BD ( 1) C 4 - O 7 101.6 330.0 104.3 330.0 2.6 81.7 150.0 3.4 12. BD ( 2) C 4 - O 7 101.6 330.0 90.0 60.0 90.0 90.0 60.0 90.0 13. BD ( 3) C 4 - O 7 101.6 330.0 13.8 330.0 87.8 10.0 330.0 88.4 14. BD ( 1) C 6 - O 8 101.6 210.0 104.3 210.0 2.6 81.7 30.0 3.4 15. BD ( 2) C 6 - O 8 101.6 210.0 90.0 120.0 90.0 90.0 120.0 90.0 16. BD ( 3) C 6 - O 8 101.6 210.0 13.8 210.0 87.8 10.0 210.0 88.4 35. LP ( 1) O 3 -- -- 101.6 90.0 -- -- -- -- 36. LP ( 1) O 7 -- -- 101.6 330.0 -- -- -- -- 37. LP ( 1) O 8 -- -- 101.6 210.0 -- -- -- -- 269. BD*( 2)Mn 1 - N 5 0.0 0.0 -- -- -- 0.0 0.0 180.0 274. BD*( 2) C 2 - O 3 101.6 90.0 90.0 0.0 90.0 90.0 0.0 90.0 277. BD*( 2) C 4 - O 7 101.6 330.0 90.0 60.0 90.0 90.0 60.0 90.0 280. BD*( 2) C 6 - O 8 101.6 210.0 90.0 120.0 90.0 90.0 120.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Mn 1 - C 2 / 85. RY*( 2) C 2 0.51 2.63 0.033 1. BD ( 1)Mn 1 - C 2 /111. RY*( 2) O 3 1.95 2.06 0.057 1. BD ( 1)Mn 1 - C 2 /268. BD*( 1)Mn 1 - N 5 2.26 1.03 0.044 1. BD ( 1)Mn 1 - C 2 /269. BD*( 2)Mn 1 - N 5 3.05 0.72 0.043 1. BD ( 1)Mn 1 - C 2 /270. BD*( 3)Mn 1 - N 5 5.79 0.82 0.062 1. BD ( 1)Mn 1 - C 2 /273. BD*( 1) C 2 - O 3 1.86 1.48 0.047 1. BD ( 1)Mn 1 - C 2 /277. BD*( 2) C 4 - O 7 0.80 0.72 0.022 1. BD ( 1)Mn 1 - C 2 /280. BD*( 2) C 6 - O 8 0.80 0.72 0.022 2. BD ( 1)Mn 1 - C 4 /137. RY*( 2) C 4 0.51 2.63 0.033 2. BD ( 1)Mn 1 - C 4 /215. RY*( 2) O 7 1.95 2.06 0.057 2. BD ( 1)Mn 1 - C 4 /268. BD*( 1)Mn 1 - N 5 2.26 1.03 0.044 2. BD ( 1)Mn 1 - C 4 /269. BD*( 2)Mn 1 - N 5 3.05 0.72 0.043 2. BD ( 1)Mn 1 - C 4 /270. BD*( 3)Mn 1 - N 5 1.45 0.82 0.031 2. BD ( 1)Mn 1 - C 4 /271. BD*( 4)Mn 1 - N 5 4.34 0.82 0.053 2. BD ( 1)Mn 1 - C 4 /274. BD*( 2) C 2 - O 3 0.80 0.72 0.022 2. BD ( 1)Mn 1 - C 4 /276. BD*( 1) C 4 - O 7 1.86 1.48 0.047 2. BD ( 1)Mn 1 - C 4 /280. BD*( 2) C 6 - O 8 0.80 0.72 0.022 3. BD ( 1)Mn 1 - N 5 / 58. RY*( 21)Mn 1 0.91 3.44 0.052 3. BD ( 1)Mn 1 - N 5 / 85. RY*( 2) C 2 0.74 3.06 0.044 3. BD ( 1)Mn 1 - N 5 /137. RY*( 2) C 4 0.74 3.06 0.044 3. BD ( 1)Mn 1 - N 5 /164. RY*( 3) N 5 1.01 2.85 0.050 3. BD ( 1)Mn 1 - N 5 /177. RY*( 16) N 5 0.60 3.37 0.041 3. BD ( 1)Mn 1 - N 5 /189. RY*( 2) C 6 0.74 3.06 0.044 3. BD ( 1)Mn 1 - N 5 /266. BD*( 1)Mn 1 - C 2 3.91 1.42 0.068 3. BD ( 1)Mn 1 - N 5 /267. BD*( 1)Mn 1 - C 4 3.91 1.42 0.068 3. BD ( 1)Mn 1 - N 5 /268. BD*( 1)Mn 1 - N 5 12.94 1.46 0.123 3. BD ( 1)Mn 1 - N 5 /269. BD*( 2)Mn 1 - N 5 57.43 1.15 0.231 3. BD ( 1)Mn 1 - N 5 /272. BD*( 1)Mn 1 - C 6 3.91 1.42 0.068 3. BD ( 1)Mn 1 - N 5 /273. BD*( 1) C 2 - O 3 0.64 1.91 0.032 3. BD ( 1)Mn 1 - N 5 /275. BD*( 3) C 2 - O 3 0.60 1.16 0.024 3. BD ( 1)Mn 1 - N 5 /276. BD*( 1) C 4 - O 7 0.64 1.91 0.032 3. BD ( 1)Mn 1 - N 5 /278. BD*( 3) C 4 - O 7 0.60 1.16 0.024 3. BD ( 1)Mn 1 - N 5 /279. BD*( 1) C 6 - O 8 0.64 1.91 0.032 3. BD ( 1)Mn 1 - N 5 /281. BD*( 3) C 6 - O 8 0.60 1.16 0.024 4. BD ( 2)Mn 1 - N 5 / 47. RY*( 10)Mn 1 0.81 1.89 0.036 4. BD ( 2)Mn 1 - N 5 / 50. RY*( 13)Mn 1 0.59 2.71 0.037 4. BD ( 2)Mn 1 - N 5 / 60. RY*( 23)Mn 1 1.06 2.82 0.051 4. BD ( 2)Mn 1 - N 5 /164. RY*( 3) N 5 1.94 2.19 0.061 4. BD ( 2)Mn 1 - N 5 /169. RY*( 8) N 5 1.18 3.98 0.063 4. BD ( 2)Mn 1 - N 5 /179. RY*( 18) N 5 0.64 30.47 0.129 4. BD ( 2)Mn 1 - N 5 /266. BD*( 1)Mn 1 - C 2 2.66 0.77 0.041 4. BD ( 2)Mn 1 - N 5 /267. BD*( 1)Mn 1 - C 4 2.66 0.77 0.041 4. BD ( 2)Mn 1 - N 5 /268. BD*( 1)Mn 1 - N 5 48.23 0.80 0.176 4. BD ( 2)Mn 1 - N 5 /269. BD*( 2)Mn 1 - N 5 28.29 0.49 0.106 4. BD ( 2)Mn 1 - N 5 /272. BD*( 1)Mn 1 - C 6 2.66 0.77 0.041 4. BD ( 2)Mn 1 - N 5 /275. BD*( 3) C 2 - O 3 1.49 0.51 0.025 4. BD ( 2)Mn 1 - N 5 /278. BD*( 3) C 4 - O 7 1.49 0.51 0.025 4. BD ( 2)Mn 1 - N 5 /281. BD*( 3) C 6 - O 8 1.49 0.51 0.025 5. BD ( 3)Mn 1 - N 5 / 84. RY*( 1) C 2 0.75 1.19 0.027 5. BD ( 3)Mn 1 - N 5 / 85. RY*( 2) C 2 2.65 2.31 0.072 5. BD ( 3)Mn 1 - N 5 /137. RY*( 2) C 4 0.66 2.31 0.036 5. BD ( 3)Mn 1 - N 5 /138. RY*( 3) C 4 0.84 2.25 0.040 5. BD ( 3)Mn 1 - N 5 /189. RY*( 2) C 6 0.66 2.31 0.036 5. BD ( 3)Mn 1 - N 5 /190. RY*( 3) C 6 0.84 2.25 0.040 5. BD ( 3)Mn 1 - N 5 /266. BD*( 1)Mn 1 - C 2 16.70 0.68 0.096 5. BD ( 3)Mn 1 - N 5 /267. BD*( 1)Mn 1 - C 4 4.17 0.68 0.048 5. BD ( 3)Mn 1 - N 5 /270. BD*( 3)Mn 1 - N 5 3.07 0.50 0.036 5. BD ( 3)Mn 1 - N 5 /272. BD*( 1)Mn 1 - C 6 4.17 0.68 0.048 5. BD ( 3)Mn 1 - N 5 /275. BD*( 3) C 2 - O 3 2.36 0.42 0.029 5. BD ( 3)Mn 1 - N 5 /277. BD*( 2) C 4 - O 7 4.08 0.41 0.037 5. BD ( 3)Mn 1 - N 5 /278. BD*( 3) C 4 - O 7 0.59 0.42 0.014 5. BD ( 3)Mn 1 - N 5 /280. BD*( 2) C 6 - O 8 4.08 0.41 0.037 5. BD ( 3)Mn 1 - N 5 /281. BD*( 3) C 6 - O 8 0.59 0.42 0.014 6. BD ( 4)Mn 1 - N 5 / 86. RY*( 3) C 2 1.12 2.25 0.046 6. BD ( 4)Mn 1 - N 5 /136. RY*( 1) C 4 0.56 1.19 0.024 6. BD ( 4)Mn 1 - N 5 /137. RY*( 2) C 4 1.99 2.31 0.062 6. BD ( 4)Mn 1 - N 5 /188. RY*( 1) C 6 0.56 1.19 0.024 6. BD ( 4)Mn 1 - N 5 /189. RY*( 2) C 6 1.99 2.31 0.062 6. BD ( 4)Mn 1 - N 5 /267. BD*( 1)Mn 1 - C 4 12.52 0.68 0.083 6. BD ( 4)Mn 1 - N 5 /271. BD*( 4)Mn 1 - N 5 3.07 0.50 0.036 6. BD ( 4)Mn 1 - N 5 /272. BD*( 1)Mn 1 - C 6 12.52 0.68 0.083 6. BD ( 4)Mn 1 - N 5 /274. BD*( 2) C 2 - O 3 5.44 0.41 0.043 6. BD ( 4)Mn 1 - N 5 /277. BD*( 2) C 4 - O 7 1.36 0.41 0.021 6. BD ( 4)Mn 1 - N 5 /278. BD*( 3) C 4 - O 7 1.77 0.42 0.025 6. BD ( 4)Mn 1 - N 5 /280. BD*( 2) C 6 - O 8 1.36 0.41 0.021 6. BD ( 4)Mn 1 - N 5 /281. BD*( 3) C 6 - O 8 1.77 0.42 0.025 7. BD ( 1)Mn 1 - C 6 /189. RY*( 2) C 6 0.51 2.63 0.033 7. BD ( 1)Mn 1 - C 6 /241. RY*( 2) O 8 1.95 2.06 0.057 7. BD ( 1)Mn 1 - C 6 /268. BD*( 1)Mn 1 - N 5 2.26 1.03 0.044 7. BD ( 1)Mn 1 - C 6 /269. BD*( 2)Mn 1 - N 5 3.05 0.72 0.043 7. BD ( 1)Mn 1 - C 6 /270. BD*( 3)Mn 1 - N 5 1.45 0.82 0.031 7. BD ( 1)Mn 1 - C 6 /271. BD*( 4)Mn 1 - N 5 4.34 0.82 0.053 7. BD ( 1)Mn 1 - C 6 /274. BD*( 2) C 2 - O 3 0.80 0.72 0.022 7. BD ( 1)Mn 1 - C 6 /277. BD*( 2) C 4 - O 7 0.80 0.72 0.022 7. BD ( 1)Mn 1 - C 6 /279. BD*( 1) C 6 - O 8 1.86 1.48 0.047 8. BD ( 1) C 2 - O 3 / 84. RY*( 1) C 2 1.29 2.27 0.049 10. BD ( 3) C 2 - O 3 /269. BD*( 2)Mn 1 - N 5 1.29 0.62 0.026 11. BD ( 1) C 4 - O 7 /136. RY*( 1) C 4 1.29 2.27 0.049 13. BD ( 3) C 4 - O 7 /269. BD*( 2)Mn 1 - N 5 1.29 0.62 0.026 14. BD ( 1) C 6 - O 8 /188. RY*( 1) C 6 1.29 2.27 0.049 16. BD ( 3) C 6 - O 8 /269. BD*( 2)Mn 1 - N 5 1.29 0.62 0.026 17. CR ( 1)Mn 1 /268. BD*( 1)Mn 1 - N 5 0.62 231.63 0.350 17. CR ( 1)Mn 1 /269. BD*( 2)Mn 1 - N 5 0.57 231.32 0.337 18. CR ( 2)Mn 1 /268. BD*( 1)Mn 1 - N 5 1.20 33.01 0.184 18. CR ( 2)Mn 1 /269. BD*( 2)Mn 1 - N 5 1.08 32.70 0.174 19. CR ( 3)Mn 1 / 84. RY*( 1) C 2 1.23 5.37 0.073 19. CR ( 3)Mn 1 /136. RY*( 1) C 4 1.23 5.37 0.073 19. CR ( 3)Mn 1 /164. RY*( 3) N 5 0.63 6.28 0.056 19. CR ( 3)Mn 1 /188. RY*( 1) C 6 1.23 5.37 0.073 19. CR ( 3)Mn 1 /268. BD*( 1)Mn 1 - N 5 12.85 4.89 0.230 19. CR ( 3)Mn 1 /269. BD*( 2)Mn 1 - N 5 9.48 4.58 0.193 19. CR ( 3)Mn 1 /273. BD*( 1) C 2 - O 3 4.51 5.34 0.139 19. CR ( 3)Mn 1 /276. BD*( 1) C 4 - O 7 4.51 5.34 0.139 19. CR ( 3)Mn 1 /279. BD*( 1) C 6 - O 8 4.51 5.34 0.139 21. CR ( 5)Mn 1 /274. BD*( 2) C 2 - O 3 0.56 2.29 0.033 21. CR ( 5)Mn 1 /276. BD*( 1) C 4 - O 7 1.12 3.05 0.052 21. CR ( 5)Mn 1 /279. BD*( 1) C 6 - O 8 1.12 3.05 0.052 23. CR ( 7)Mn 1 /273. BD*( 1) C 2 - O 3 1.49 3.05 0.060 25. CR ( 9)Mn 1 /268. BD*( 1)Mn 1 - N 5 15.49 2.61 0.184 25. CR ( 9)Mn 1 /269. BD*( 2)Mn 1 - N 5 7.04 2.30 0.117 26. CR ( 1) C 2 /112. RY*( 3) O 3 1.13 11.50 0.102 26. CR ( 1) C 2 /273. BD*( 1) C 2 - O 3 0.52 11.35 0.069 27. CR ( 1) O 3 / 84. RY*( 1) C 2 6.72 20.28 0.331 27. CR ( 1) O 3 /266. BD*( 1)Mn 1 - C 2 0.54 19.77 0.093 28. CR ( 1) C 4 /216. RY*( 3) O 7 1.13 11.50 0.102 28. CR ( 1) C 4 /276. BD*( 1) C 4 - O 7 0.52 11.35 0.069 29. CR ( 1) N 5 / 40. RY*( 3)Mn 1 0.75 16.24 0.099 29. CR ( 1) N 5 /268. BD*( 1)Mn 1 - N 5 2.74 14.81 0.186 29. CR ( 1) N 5 /269. BD*( 2)Mn 1 - N 5 12.10 14.50 0.389 30. CR ( 1) C 6 /242. RY*( 3) O 8 1.13 11.50 0.102 30. CR ( 1) C 6 /279. BD*( 1) C 6 - O 8 0.52 11.35 0.069 31. CR ( 1) O 7 /136. RY*( 1) C 4 6.72 20.28 0.331 31. CR ( 1) O 7 /267. BD*( 1)Mn 1 - C 4 0.54 19.77 0.093 32. CR ( 1) O 8 /188. RY*( 1) C 6 6.72 20.28 0.331 32. CR ( 1) O 8 /272. BD*( 1)Mn 1 - C 6 0.54 19.77 0.093 33. LP ( 1)Mn 1 / 88. RY*( 5) C 2 0.73 2.25 0.038 33. LP ( 1)Mn 1 /136. RY*( 1) C 4 0.68 1.14 0.026 33. LP ( 1)Mn 1 /137. RY*( 2) C 4 2.22 2.26 0.067 33. LP ( 1)Mn 1 /139. RY*( 4) C 4 0.55 1.72 0.029 33. LP ( 1)Mn 1 /162. RY*( 1) N 5 2.83 1.51 0.061 33. LP ( 1)Mn 1 /188. RY*( 1) C 6 0.68 1.14 0.026 33. LP ( 1)Mn 1 /189. RY*( 2) C 6 2.22 2.26 0.067 33. LP ( 1)Mn 1 /191. RY*( 4) C 6 0.55 1.72 0.029 33. LP ( 1)Mn 1 /274. BD*( 2) C 2 - O 3 25.53 0.36 0.086 33. LP ( 1)Mn 1 /277. BD*( 2) C 4 - O 7 6.38 0.36 0.043 33. LP ( 1)Mn 1 /278. BD*( 3) C 4 - O 7 2.51 0.37 0.028 33. LP ( 1)Mn 1 /280. BD*( 2) C 6 - O 8 6.38 0.36 0.043 33. LP ( 1)Mn 1 /281. BD*( 3) C 6 - O 8 2.51 0.37 0.028 34. LP ( 2)Mn 1 / 84. RY*( 1) C 2 0.91 1.14 0.030 34. LP ( 2)Mn 1 / 85. RY*( 2) C 2 2.97 2.26 0.077 34. LP ( 2)Mn 1 / 87. RY*( 4) C 2 0.74 1.72 0.033 34. LP ( 2)Mn 1 /137. RY*( 2) C 4 0.74 2.26 0.038 34. LP ( 2)Mn 1 /140. RY*( 5) C 4 0.55 2.25 0.033 34. LP ( 2)Mn 1 /163. RY*( 2) N 5 2.83 1.51 0.061 34. LP ( 2)Mn 1 /189. RY*( 2) C 6 0.74 2.26 0.038 34. LP ( 2)Mn 1 /192. RY*( 5) C 6 0.55 2.25 0.033 34. LP ( 2)Mn 1 /266. BD*( 1)Mn 1 - C 2 0.54 0.63 0.017 34. LP ( 2)Mn 1 /275. BD*( 3) C 2 - O 3 3.35 0.37 0.033 34. LP ( 2)Mn 1 /277. BD*( 2) C 4 - O 7 19.15 0.36 0.075 34. LP ( 2)Mn 1 /278. BD*( 3) C 4 - O 7 0.84 0.37 0.016 34. LP ( 2)Mn 1 /280. BD*( 2) C 6 - O 8 19.15 0.36 0.075 34. LP ( 2)Mn 1 /281. BD*( 3) C 6 - O 8 0.84 0.37 0.016 35. LP ( 1) O 3 / 84. RY*( 1) C 2 16.92 1.73 0.153 35. LP ( 1) O 3 / 93. RY*( 10) C 2 0.56 2.33 0.032 35. LP ( 1) O 3 /117. RY*( 8) O 3 0.51 8.23 0.058 35. LP ( 1) O 3 /266. BD*( 1)Mn 1 - C 2 2.38 1.21 0.048 36. LP ( 1) O 7 /136. RY*( 1) C 4 16.92 1.73 0.153 36. LP ( 1) O 7 /146. RY*( 11) C 4 0.51 2.24 0.030 36. LP ( 1) O 7 /221. RY*( 8) O 7 0.51 8.22 0.058 36. LP ( 1) O 7 /267. BD*( 1)Mn 1 - C 4 2.38 1.21 0.048 37. LP ( 1) O 8 /188. RY*( 1) C 6 16.92 1.73 0.153 37. LP ( 1) O 8 /198. RY*( 11) C 6 0.51 2.24 0.030 37. LP ( 1) O 8 /247. RY*( 8) O 8 0.51 8.22 0.058 37. LP ( 1) O 8 /272. BD*( 1)Mn 1 - C 6 2.38 1.21 0.048 268. BD*( 1)Mn 1 - N 5 / 47. RY*( 10)Mn 1 0.84 1.09 0.106 268. BD*( 1)Mn 1 - N 5 / 50. RY*( 13)Mn 1 1.29 1.91 0.174 268. BD*( 1)Mn 1 - N 5 / 58. RY*( 21)Mn 1 1.59 1.99 0.197 268. BD*( 1)Mn 1 - N 5 / 60. RY*( 23)Mn 1 1.58 2.02 0.198 268. BD*( 1)Mn 1 - N 5 /164. RY*( 3) N 5 1.22 1.39 0.144 268. BD*( 1)Mn 1 - N 5 /169. RY*( 8) N 5 2.12 3.17 0.287 268. BD*( 1)Mn 1 - N 5 /170. RY*( 9) N 5 0.79 1.87 0.134 268. BD*( 1)Mn 1 - N 5 /177. RY*( 16) N 5 0.59 1.91 0.118 268. BD*( 1)Mn 1 - N 5 /179. RY*( 18) N 5 0.69 29.66 0.500 269. BD*( 2)Mn 1 - N 5 / 40. RY*( 3)Mn 1 2.31 1.74 0.202 269. BD*( 2)Mn 1 - N 5 / 58. RY*( 21)Mn 1 0.68 2.30 0.126 269. BD*( 2)Mn 1 - N 5 / 60. RY*( 23)Mn 1 0.91 2.33 0.147 269. BD*( 2)Mn 1 - N 5 /164. RY*( 3) N 5 0.56 1.70 0.098 269. BD*( 2)Mn 1 - N 5 /268. BD*( 1)Mn 1 - N 5 13.87 0.31 0.155 269. BD*( 2)Mn 1 - N 5 /275. BD*( 3) C 2 - O 3 28.98 0.02 0.068 269. BD*( 2)Mn 1 - N 5 /278. BD*( 3) C 4 - O 7 28.98 0.02 0.068 269. BD*( 2)Mn 1 - N 5 /281. BD*( 3) C 6 - O 8 28.98 0.02 0.068 274. BD*( 2) C 2 - O 3 / 86. RY*( 3) C 2 2.50 1.84 0.222 274. BD*( 2) C 2 - O 3 /110. RY*( 1) O 3 1.22 0.81 0.103 274. BD*( 2) C 2 - O 3 /271. BD*( 4)Mn 1 - N 5 1.51 0.09 0.037 277. BD*( 2) C 4 - O 7 /138. RY*( 3) C 4 2.50 1.84 0.222 277. BD*( 2) C 4 - O 7 /214. RY*( 1) O 7 1.22 0.81 0.103 277. BD*( 2) C 4 - O 7 /270. BD*( 3)Mn 1 - N 5 1.13 0.09 0.032 280. BD*( 2) C 6 - O 8 /190. RY*( 3) C 6 2.50 1.84 0.222 280. BD*( 2) C 6 - O 8 /240. RY*( 1) O 8 1.22 0.81 0.103 280. BD*( 2) C 6 - O 8 /270. BD*( 3)Mn 1 - N 5 1.13 0.09 0.032 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3NO3Mn) 1. BD ( 1)Mn 1 - C 2 1.96266 -0.66419 270(g),269(g),268(g),111(v) 273(g),277(v),280(v),85(g) 2. BD ( 1)Mn 1 - C 4 1.96266 -0.66419 271(g),269(g),268(g),215(v) 276(g),270(g),274(v),280(v) 137(g) 3. BD ( 1)Mn 1 - N 5 1.86849 -1.09360 269(g),268(g),266(g),267(g) 272(g),164(g),58(g),85(v) 137(v),189(v),273(v),276(v) 279(v),177(g),275(v),278(v) 281(v) 4. BD ( 2)Mn 1 - N 5 1.85567 -0.43850 268(g),269(g),266(g),267(g) 272(g),164(g),275(v),278(v) 281(v),169(g),60(g),47(g) 179(g),50(g) 5. BD ( 3)Mn 1 - N 5 1.90570 -0.34701 266(g),267(g),272(g),277(v) 280(v),270(g),85(v),275(v) 138(v),190(v),84(v),137(v) 189(v),278(v),281(v) 6. BD ( 4)Mn 1 - N 5 1.90570 -0.34701 267(g),272(g),274(v),271(g) 137(v),189(v),278(v),281(v) 277(v),280(v),86(v),136(v) 188(v) 7. BD ( 1)Mn 1 - C 6 1.96266 -0.66419 271(g),269(g),268(g),241(v) 279(g),270(g),274(v),277(v) 189(g) 8. BD ( 1) C 2 - O 3 1.99904 -1.42694 84(g) 9. BD ( 2) C 2 - O 3 1.99885 -0.56983 10. BD ( 3) C 2 - O 3 1.99441 -0.56945 269(v) 11. BD ( 1) C 4 - O 7 1.99904 -1.42694 136(g) 12. BD ( 2) C 4 - O 7 1.99885 -0.56983 13. BD ( 3) C 4 - O 7 1.99441 -0.56945 269(v) 14. BD ( 1) C 6 - O 8 1.99904 -1.42694 188(g) 15. BD ( 2) C 6 - O 8 1.99885 -0.56983 16. BD ( 3) C 6 - O 8 1.99441 -0.56945 269(v) 17. CR ( 1)Mn 1 2.00000 -231.26340 268(g),269(g) 18. CR ( 2)Mn 1 1.99999 -32.64521 268(g),269(g) 19. CR ( 3)Mn 1 1.98037 -4.52453 268(g),269(g),273(v),276(v) 279(v),84(v),136(v),188(v) 164(v) 20. CR ( 4)Mn 1 2.00000 -23.93038 21. CR ( 5)Mn 1 1.99729 -2.23276 276(v),279(v),274(v) 22. CR ( 6)Mn 1 2.00000 -23.93038 23. CR ( 7)Mn 1 1.99729 -2.23276 273(v) 24. CR ( 8)Mn 1 2.00000 -23.95040 25. CR ( 9)Mn 1 1.97129 -2.24338 268(g),269(g) 26. CR ( 1) C 2 1.99945 -10.53671 112(v),273(g) 27. CR ( 1) O 3 1.99974 -19.43724 84(v),266(v) 28. CR ( 1) C 4 1.99945 -10.53671 216(v),276(g) 29. CR ( 1) N 5 1.99975 -14.44216 269(g),268(g),40(v) 30. CR ( 1) C 6 1.99945 -10.53671 242(v),279(g) 31. CR ( 1) O 7 1.99974 -19.43724 136(v),267(v) 32. CR ( 1) O 8 1.99974 -19.43724 188(v),272(v) 33. LP ( 1)Mn 1 1.80280 -0.29526 274(v),277(v),280(v),162(v) 278(v),281(v),137(v),189(v) 88(v),136(v),188(v),139(v) 191(v) 34. LP ( 2)Mn 1 1.80280 -0.29526 277(v),280(v),275(v),85(v) 163(v),84(v),278(v),281(v) 137(v),189(v),87(v),140(v) 192(v),266(g) 35. LP ( 1) O 3 1.98160 -0.88422 84(v),266(v),93(v),117(g) 36. LP ( 1) O 7 1.98160 -0.88422 136(v),267(v),146(v),221(g) 37. LP ( 1) O 8 1.98160 -0.88422 188(v),272(v),198(v),247(g) 38. RY*( 1)Mn 1 0.00141 1.03834 39. RY*( 2)Mn 1 0.00141 1.03834 40. RY*( 3)Mn 1 0.00045 1.79627 41. RY*( 4)Mn 1 0.00017 2.57454 42. RY*( 5)Mn 1 0.00014 1.23827 43. RY*( 6)Mn 1 0.00014 1.23827 44. RY*( 7)Mn 1 0.00010 2.52463 45. RY*( 8)Mn 1 0.00010 2.52463 46. RY*( 9)Mn 1 0.00008 1.29463 47. RY*( 10)Mn 1 0.00004 1.44930 48. RY*( 11)Mn 1 0.00005 2.88584 49. RY*( 12)Mn 1 0.00005 2.88584 50. RY*( 13)Mn 1 0.00005 2.27493 51. RY*( 14)Mn 1 0.00000 2.20281 52. RY*( 15)Mn 1 0.00000 1.85901 53. RY*( 16)Mn 1 0.00000 2.14287 54. RY*( 17)Mn 1 0.00000 2.15633 55. RY*( 18)Mn 1 0.00001 2.56724 56. RY*( 19)Mn 1 0.00000 1.80522 57. RY*( 20)Mn 1 0.00000 2.61500 58. RY*( 21)Mn 1 0.00000 2.35105 59. RY*( 22)Mn 1 0.00000 1.55393 60. RY*( 23)Mn 1 0.00000 2.38238 61. RY*( 24)Mn 1 0.00000 2.04892 62. RY*( 25)Mn 1 0.00000 7.76834 63. RY*( 26)Mn 1 0.00000 1.94935 64. RY*( 27)Mn 1 0.00000 7.09030 65. RY*( 28)Mn 1 0.00000 1.90789 66. RY*( 29)Mn 1 0.00000 7.08848 67. RY*( 30)Mn 1 0.00000 2.51916 68. RY*( 31)Mn 1 0.00000 8.12243 69. RY*( 32)Mn 1 0.00000 2.51251 70. RY*( 33)Mn 1 0.00000 8.11984 71. RY*( 34)Mn 1 0.00000 2.43186 72. RY*( 35)Mn 1 0.00000 8.19865 73. RY*( 36)Mn 1 0.00000 2.52789 74. RY*( 37)Mn 1 0.00000 8.10603 75. RY*( 38)Mn 1 0.00000 7.09162 76. RY*( 39)Mn 1 0.00000 6.99230 77. RY*( 40)Mn 1 0.00000 6.98387 78. RY*( 41)Mn 1 0.00000 7.15492 79. RY*( 42)Mn 1 0.00000 7.15496 80. RY*( 43)Mn 1 0.00000 7.13123 81. RY*( 44)Mn 1 0.00000 7.13661 82. RY*( 45)Mn 1 0.00000 7.16397 83. RY*( 46)Mn 1 0.00000 7.16291 84. RY*( 1) C 2 0.01644 0.84567 85. RY*( 2) C 2 0.00540 1.96776 86. RY*( 3) C 2 0.00216 1.90053 87. RY*( 4) C 2 0.00102 1.42124 88. RY*( 5) C 2 0.00068 1.95247 89. RY*( 6) C 2 0.00011 1.21026 90. RY*( 7) C 2 0.00008 2.74314 91. RY*( 8) C 2 0.00005 4.01321 92. RY*( 9) C 2 0.00002 0.84186 93. RY*( 10) C 2 0.00002 1.44626 94. RY*( 11) C 2 0.00000 2.58895 95. RY*( 12) C 2 0.00001 2.42134 96. RY*( 13) C 2 0.00001 1.59906 97. RY*( 14) C 2 0.00001 1.10076 98. RY*( 15) C 2 0.00000 2.29086 99. RY*( 16) C 2 0.00000 2.59783 100. RY*( 17) C 2 0.00000 2.53082 101. RY*( 18) C 2 0.00000 19.36821 102. RY*( 19) C 2 0.00000 2.59820 103. RY*( 20) C 2 0.00000 3.12450 104. RY*( 21) C 2 0.00000 2.72921 105. RY*( 22) C 2 0.00000 3.35791 106. RY*( 23) C 2 0.00000 3.38733 107. RY*( 24) C 2 0.00000 3.06379 108. RY*( 25) C 2 0.00000 3.70686 109. RY*( 26) C 2 0.00000 3.41480 110. RY*( 1) O 3 0.00131 0.87438 111. RY*( 2) O 3 0.00107 1.39690 112. RY*( 3) O 3 0.00018 0.96791 113. RY*( 4) O 3 0.00014 1.15108 114. RY*( 5) O 3 0.00001 1.77074 115. RY*( 6) O 3 0.00000 39.19997 116. RY*( 7) O 3 0.00001 3.85557 117. RY*( 8) O 3 0.00001 7.34754 118. RY*( 9) O 3 0.00000 2.65136 119. RY*( 10) O 3 0.00000 2.65628 120. RY*( 11) O 3 0.00000 6.16784 121. RY*( 12) O 3 0.00000 1.48179 122. RY*( 13) O 3 0.00000 6.10004 123. RY*( 14) O 3 0.00001 1.58110 124. RY*( 15) O 3 0.00000 6.27351 125. RY*( 16) O 3 0.00001 1.80212 126. RY*( 17) O 3 0.00000 6.39872 127. RY*( 18) O 3 0.00000 1.53559 128. RY*( 19) O 3 0.00000 6.21190 129. RY*( 20) O 3 0.00000 5.33501 130. RY*( 21) O 3 0.00000 5.11766 131. RY*( 22) O 3 0.00000 5.60364 132. RY*( 23) O 3 0.00000 5.51530 133. RY*( 24) O 3 0.00000 5.34432 134. RY*( 25) O 3 0.00000 5.63586 135. RY*( 26) O 3 0.00000 5.76431 136. RY*( 1) C 4 0.01644 0.84567 137. RY*( 2) C 4 0.00540 1.96776 138. RY*( 3) C 4 0.00216 1.90053 139. RY*( 4) C 4 0.00102 1.42124 140. RY*( 5) C 4 0.00068 1.95247 141. RY*( 6) C 4 0.00011 1.21026 142. RY*( 7) C 4 0.00008 2.74314 143. RY*( 8) C 4 0.00005 4.01321 144. RY*( 9) C 4 0.00002 1.17858 145. RY*( 10) C 4 0.00001 1.96092 146. RY*( 11) C 4 0.00002 1.35204 147. RY*( 12) C 4 0.00001 1.39450 148. RY*( 13) C 4 0.00000 2.11887 149. RY*( 14) C 4 0.00001 2.43699 150. RY*( 15) C 4 0.00001 1.78121 151. RY*( 16) C 4 0.00000 2.72815 152. RY*( 17) C 4 0.00000 2.53216 153. RY*( 18) C 4 0.00000 2.48429 154. RY*( 19) C 4 0.00000 19.55021 155. RY*( 20) C 4 0.00000 3.06022 156. RY*( 21) C 4 0.00000 3.20030 157. RY*( 22) C 4 0.00000 2.85539 158. RY*( 23) C 4 0.00000 3.14749 159. RY*( 24) C 4 0.00000 3.29898 160. RY*( 25) C 4 0.00000 3.72524 161. RY*( 26) C 4 0.00000 3.36301 162. RY*( 1) N 5 0.00253 1.21007 163. RY*( 2) N 5 0.00253 1.21007 164. RY*( 3) N 5 0.00067 1.75480 165. RY*( 4) N 5 0.00008 2.17829 166. RY*( 5) N 5 0.00005 1.92861 167. RY*( 6) N 5 0.00005 1.92861 168. RY*( 7) N 5 0.00003 3.99192 169. RY*( 8) N 5 0.00002 3.53659 170. RY*( 9) N 5 0.00001 2.22869 171. RY*( 10) N 5 0.00001 1.85832 172. RY*( 11) N 5 0.00001 1.85316 173. RY*( 12) N 5 0.00001 2.00458 174. RY*( 13) N 5 0.00000 4.39866 175. RY*( 14) N 5 0.00001 2.04296 176. RY*( 15) N 5 0.00000 4.40235 177. RY*( 16) N 5 0.00001 2.27766 178. RY*( 17) N 5 0.00000 4.35913 179. RY*( 18) N 5 0.00000 30.02789 180. RY*( 19) N 5 0.00000 4.40628 181. RY*( 20) N 5 0.00000 4.78068 182. RY*( 21) N 5 0.00000 4.46204 183. RY*( 22) N 5 0.00000 4.46202 184. RY*( 23) N 5 0.00000 3.98671 185. RY*( 24) N 5 0.00000 3.98677 186. RY*( 25) N 5 0.00000 3.90837 187. RY*( 26) N 5 0.00000 3.91222 188. RY*( 1) C 6 0.01644 0.84567 189. RY*( 2) C 6 0.00540 1.96776 190. RY*( 3) C 6 0.00216 1.90053 191. RY*( 4) C 6 0.00102 1.42124 192. RY*( 5) C 6 0.00068 1.95247 193. RY*( 6) C 6 0.00011 1.21026 194. RY*( 7) C 6 0.00008 2.74314 195. RY*( 8) C 6 0.00005 4.01321 196. RY*( 9) C 6 0.00002 1.17858 197. RY*( 10) C 6 0.00001 1.96092 198. RY*( 11) C 6 0.00002 1.35204 199. RY*( 12) C 6 0.00001 1.39450 200. RY*( 13) C 6 0.00000 2.11887 201. RY*( 14) C 6 0.00001 2.43699 202. RY*( 15) C 6 0.00001 1.78121 203. RY*( 16) C 6 0.00000 2.72815 204. RY*( 17) C 6 0.00000 2.53216 205. RY*( 18) C 6 0.00000 2.48429 206. RY*( 19) C 6 0.00000 19.55021 207. RY*( 20) C 6 0.00000 3.06022 208. RY*( 21) C 6 0.00000 3.20030 209. RY*( 22) C 6 0.00000 2.85539 210. RY*( 23) C 6 0.00000 3.14749 211. RY*( 24) C 6 0.00000 3.29898 212. RY*( 25) C 6 0.00000 3.72524 213. RY*( 26) C 6 0.00000 3.36301 214. RY*( 1) O 7 0.00131 0.87438 215. RY*( 2) O 7 0.00107 1.39690 216. RY*( 3) O 7 0.00018 0.96791 217. RY*( 4) O 7 0.00014 1.15108 218. RY*( 5) O 7 0.00001 3.59277 219. RY*( 6) O 7 0.00001 1.77643 220. RY*( 7) O 7 0.00000 2.98228 221. RY*( 8) O 7 0.00001 7.34028 222. RY*( 9) O 7 0.00000 2.62619 223. RY*( 10) O 7 0.00001 1.80939 224. RY*( 11) O 7 0.00000 6.33371 225. RY*( 12) O 7 0.00001 1.56644 226. RY*( 13) O 7 0.00000 6.23367 227. RY*( 14) O 7 0.00000 1.50595 228. RY*( 15) O 7 0.00000 6.14189 229. RY*( 16) O 7 0.00000 39.19763 230. RY*( 17) O 7 0.00000 6.23436 231. RY*( 18) O 7 0.00000 1.53151 232. RY*( 19) O 7 0.00000 6.21162 233. RY*( 20) O 7 0.00000 5.32993 234. RY*( 21) O 7 0.00000 5.47303 235. RY*( 22) O 7 0.00000 5.23573 236. RY*( 23) O 7 0.00000 5.38612 237. RY*( 24) O 7 0.00000 5.46370 238. RY*( 25) O 7 0.00000 5.63463 239. RY*( 26) O 7 0.00000 5.74290 240. RY*( 1) O 8 0.00131 0.87438 241. RY*( 2) O 8 0.00107 1.39690 242. RY*( 3) O 8 0.00018 0.96791 243. RY*( 4) O 8 0.00014 1.15108 244. RY*( 5) O 8 0.00001 3.59277 245. RY*( 6) O 8 0.00001 1.77643 246. RY*( 7) O 8 0.00000 2.98228 247. RY*( 8) O 8 0.00001 7.34028 248. RY*( 9) O 8 0.00000 2.62619 249. RY*( 10) O 8 0.00001 1.80939 250. RY*( 11) O 8 0.00000 6.33371 251. RY*( 12) O 8 0.00001 1.56644 252. RY*( 13) O 8 0.00000 6.23367 253. RY*( 14) O 8 0.00000 1.50595 254. RY*( 15) O 8 0.00000 6.14189 255. RY*( 16) O 8 0.00000 39.19763 256. RY*( 17) O 8 0.00000 6.23436 257. RY*( 18) O 8 0.00000 1.53151 258. RY*( 19) O 8 0.00000 6.21162 259. RY*( 20) O 8 0.00000 5.32993 260. RY*( 21) O 8 0.00000 5.47303 261. RY*( 22) O 8 0.00000 5.23573 262. RY*( 23) O 8 0.00000 5.38612 263. RY*( 24) O 8 0.00000 5.46370 264. RY*( 25) O 8 0.00000 5.63463 265. RY*( 26) O 8 0.00000 5.74290 266. BD*( 1)Mn 1 - C 2 0.05008 0.32975 267. BD*( 1)Mn 1 - C 4 0.05008 0.32975 268. BD*( 1)Mn 1 - N 5 0.12974 0.36364 269(g),169(g),58(g),60(g) 50(g),164(g),266(g),267(g) 272(g),47(g),170(g),179(g) 177(g) 269. BD*( 2)Mn 1 - N 5 0.15712 0.05360 275(v),278(v),281(v),268(g) 40(g),60(g),58(g),164(g) 270. BD*( 3)Mn 1 - N 5 0.02345 0.15536 271. BD*( 4)Mn 1 - N 5 0.02345 0.15536 272. BD*( 1)Mn 1 - C 6 0.05008 0.32975 273. BD*( 1) C 2 - O 3 0.00712 0.81292 274. BD*( 2) C 2 - O 3 0.14656 0.06081 280(r),277(r),86(g),271(v) 110(g) 275. BD*( 3) C 2 - O 3 0.02136 0.07130 276. BD*( 1) C 4 - O 7 0.00712 0.81292 277. BD*( 2) C 4 - O 7 0.14656 0.06081 280(r),274(r),138(g),214(g) 270(v) 278. BD*( 3) C 4 - O 7 0.02136 0.07130 279. BD*( 1) C 6 - O 8 0.00712 0.81292 280. BD*( 2) C 6 - O 8 0.14656 0.06081 277(r),274(r),190(g),240(g) 270(v) 281. BD*( 3) C 6 - O 8 0.02136 0.07130 ------------------------------- Total Lewis 72.89439 ( 98.5059%) Valence non-Lewis 1.00911 ( 1.3637%) Rydberg non-Lewis 0.09650 ( 0.1304%) ------------------------------- Total unit 1 74.00000 (100.0000%) Charge unit 1 0.00000 Sorting of NBOs: 17 18 24 20 22 27 31 32 29 30 Sorting of NBOs: 26 28 19 25 21 23 14 8 11 3 Sorting of NBOs: 36 35 37 2 7 1 15 12 9 16 Sorting of NBOs: 13 10 4 5 6 34 33 269 274 280 Sorting of NBOs: 277 275 278 281 270 271 266 272 267 268 Sorting of NBOs: 276 273 279 92 136 84 188 110 214 240 Sorting of NBOs: 216 112 242 38 39 97 113 217 243 196 Sorting of NBOs: 144 162 163 141 193 89 42 43 46 198 Sorting of NBOs: 146 199 147 111 241 215 87 139 191 93 Sorting of NBOs: 47 121 253 227 257 231 127 59 251 225 Sorting of NBOs: 123 96 164 114 219 245 202 150 40 125 Sorting of NBOs: 56 249 223 172 171 52 86 138 190 65 Sorting of NBOs: 166 167 63 88 140 192 197 145 85 137 Sorting of NBOs: 189 173 175 61 148 200 53 54 165 51 Sorting of NBOs: 170 50 177 98 58 60 95 71 201 149 Sorting of NBOs: 153 205 69 67 45 44 73 100 152 204 Sorting of NBOs: 55 41 94 99 102 57 222 248 118 119 Sorting of NBOs: 151 203 104 90 142 194 157 209 49 48 Sorting of NBOs: 246 220 155 207 107 103 210 158 156 208 Sorting of NBOs: 159 211 105 161 213 106 109 169 244 218 Sorting of NBOs: 108 160 212 116 186 187 184 185 168 143 Sorting of NBOs: 91 195 178 174 176 180 183 182 181 130 Sorting of NBOs: 261 235 259 233 129 133 262 236 263 237 Sorting of NBOs: 260 234 132 131 238 264 134 265 239 135 Sorting of NBOs: 122 254 228 120 258 232 128 226 252 230 Sorting of NBOs: 256 124 250 224 126 77 76 66 64 75 Sorting of NBOs: 80 81 78 79 83 82 247 221 117 62 Sorting of NBOs: 74 70 68 72 101 154 206 179 229 255 Sorting of NBOs: 115 Reordering of NBOs for storage: 17 18 24 20 22 27 31 32 29 30 Reordering of NBOs for storage: 26 28 19 25 21 23 14 8 11 3 Reordering of NBOs for storage: 36 35 37 2 7 1 15 12 9 16 Reordering of NBOs for storage: 13 10 4 5 6 34 33 269 274 280 Reordering of NBOs for storage: 277 275 278 281 270 271 266 272 267 268 Reordering of NBOs for storage: 276 273 279 92 136 84 188 110 214 240 Reordering of NBOs for storage: 216 112 242 38 39 97 113 217 243 196 Reordering of NBOs for storage: 144 162 163 141 193 89 42 43 46 198 Reordering of NBOs for storage: 146 199 147 111 241 215 87 139 191 93 Reordering of NBOs for storage: 47 121 253 227 257 231 127 59 251 225 Reordering of NBOs for storage: 123 96 164 114 219 245 202 150 40 125 Reordering of NBOs for storage: 56 249 223 172 171 52 86 138 190 65 Reordering of NBOs for storage: 166 167 63 88 140 192 197 145 85 137 Reordering of NBOs for storage: 189 173 175 61 148 200 53 54 165 51 Reordering of NBOs for storage: 170 50 177 98 58 60 95 71 201 149 Reordering of NBOs for storage: 153 205 69 67 45 44 73 100 152 204 Reordering of NBOs for storage: 55 41 94 99 102 57 222 248 118 119 Reordering of NBOs for storage: 151 203 104 90 142 194 157 209 49 48 Reordering of NBOs for storage: 246 220 155 207 107 103 210 158 156 208 Reordering of NBOs for storage: 159 211 105 161 213 106 109 169 244 218 Reordering of NBOs for storage: 108 160 212 116 186 187 184 185 168 143 Reordering of NBOs for storage: 91 195 178 174 176 180 183 182 181 130 Reordering of NBOs for storage: 261 235 259 233 129 133 262 236 263 237 Reordering of NBOs for storage: 260 234 132 131 238 264 134 265 239 135 Reordering of NBOs for storage: 122 254 228 120 258 232 128 226 252 230 Reordering of NBOs for storage: 256 124 250 224 126 77 76 66 64 75 Reordering of NBOs for storage: 80 81 78 79 83 82 247 221 117 62 Reordering of NBOs for storage: 74 70 68 72 101 154 206 179 229 255 Reordering of NBOs for storage: 115 Labels of output orbitals: CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR BD BD BD BD Labels of output orbitals: LP LP LP BD BD BD BD BD BD BD BD BD BD BD BD LP LP BD* BD* BD* Labels of output orbitals: BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* GSVD: LWork= -1665 too small for GESVD, short by 7400 words or 7400 for optimal perf. GSVD: LWork= -61488 too small for GESVD, short by 301340 words or 301340 for optimal perf. Unable to Open any file for archive entry. 1\1\GINC-CX1-141-14-3\FOpt\RM062X\def2TZVPP\C3Mn1N1O3\RZEPA\08-Nov-202 0\0\\# opt freq pop(nboread,savenbos) def2tzvpp m062x freq\\FUZHUD\\0, 1\Mn,0.,0.,0.3238235987\C,0.0000000011,1.8357328642,-0.266849339\O,0.0 000000018,2.9384621943,-0.4933802801\C,1.5897912944,-0.9178664331,-0.2 66849339\N,0.,0.,1.7906319372\C,-1.5897912956,-0.9178664311,-0.2668493 39\O,2.5447829074,-1.4692310987,-0.4933802801\O,-2.5447829092,-1.46923 10956,-0.4933802801\\Version=ES64L-G16RevC.01\State=1-A1\HF=-1545.6059 607\RMSD=2.040e-09\RMSF=3.527e-05\Dipole=0.,0.,-1.0330669\Quadrupole=0 .2982365,0.2982365,-0.596473,0.,0.,0.\PG=C03V [C3(Mn1N1),3SGV(C1O1)]\\ @ The archive entry for this job was punched. THE MORE POWERFUL THE METHOD, THE MORE CATASTROPHIC THE ERRORS. -- M.D. KAMEN Job cpu time: 0 days 0 hours 55 minutes 0.8 seconds. Elapsed time: 0 days 0 hours 3 minutes 26.3 seconds. File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sun Nov 8 08:20:48 2020.