Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11992. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\vg3217\Desktop\2ndyear_inorg_complab\Part 2\Mn_sym_opt _freq.chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # opt freq b3lyp/gen pop=nbo geom=connectivity gfinput pseudo=read ------------------------------------------------------------------ 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 1.91541 C 0. 1.91541 0. C 1.91541 0. 0. C 0. 0. -1.91541 C 0. -1.91541 0. C -1.91541 0. 0. O 0. -3.06482 0. O 3.06482 0. 0. O 0. 3.06482 0. O 0. 0. 3.06482 O -3.06482 0. 0. O 0. 0. -3.06482 Mn 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,10) 1.1494 estimate D2E/DX2 ! ! R2 R(1,13) 1.9154 estimate D2E/DX2 ! ! R3 R(2,9) 1.1494 estimate D2E/DX2 ! ! R4 R(2,13) 1.9154 estimate D2E/DX2 ! ! R5 R(3,8) 1.1494 estimate D2E/DX2 ! ! R6 R(3,13) 1.9154 estimate D2E/DX2 ! ! R7 R(4,12) 1.1494 estimate D2E/DX2 ! ! R8 R(4,13) 1.9154 estimate D2E/DX2 ! ! R9 R(5,7) 1.1494 estimate D2E/DX2 ! ! R10 R(5,13) 1.9154 estimate D2E/DX2 ! ! R11 R(6,11) 1.1494 estimate D2E/DX2 ! ! R12 R(6,13) 1.9154 estimate D2E/DX2 ! ! A1 A(1,13,2) 90.0 estimate D2E/DX2 ! ! A2 A(1,13,3) 90.0 estimate D2E/DX2 ! ! A3 A(1,13,5) 90.0 estimate D2E/DX2 ! ! A4 A(1,13,6) 90.0 estimate D2E/DX2 ! ! A5 A(2,13,3) 90.0 estimate D2E/DX2 ! ! A6 A(2,13,4) 90.0 estimate D2E/DX2 ! ! A7 A(2,13,6) 90.0 estimate D2E/DX2 ! ! A8 A(3,13,4) 90.0 estimate D2E/DX2 ! ! A9 A(3,13,5) 90.0 estimate D2E/DX2 ! ! A10 A(4,13,5) 90.0 estimate D2E/DX2 ! ! A11 A(4,13,6) 90.0 estimate D2E/DX2 ! ! A12 A(5,13,6) 90.0 estimate D2E/DX2 ! ! A13 L(10,1,13,7,-1) 180.0 estimate D2E/DX2 ! ! A14 L(9,2,13,8,-1) 180.0 estimate D2E/DX2 ! ! A15 L(8,3,13,7,-1) 180.0 estimate D2E/DX2 ! ! A16 L(12,4,13,7,-1) 180.0 estimate D2E/DX2 ! ! A17 L(7,5,13,8,-1) 180.0 estimate D2E/DX2 ! ! A18 L(11,6,13,7,-1) 180.0 estimate D2E/DX2 ! ! A19 L(1,13,4,2,-1) 180.0 estimate D2E/DX2 ! ! A20 L(2,13,5,1,-1) 180.0 estimate D2E/DX2 ! ! A21 L(3,13,6,1,-1) 180.0 estimate D2E/DX2 ! ! A22 L(10,1,13,7,-2) 180.0 estimate D2E/DX2 ! ! A23 L(9,2,13,8,-2) 180.0 estimate D2E/DX2 ! ! A24 L(8,3,13,7,-2) 180.0 estimate D2E/DX2 ! ! A25 L(12,4,13,7,-2) 180.0 estimate D2E/DX2 ! ! A26 L(7,5,13,8,-2) 180.0 estimate D2E/DX2 ! ! A27 L(11,6,13,7,-2) 180.0 estimate D2E/DX2 ! ! A28 L(1,13,4,2,-2) 180.0 estimate D2E/DX2 ! ! A29 L(2,13,5,1,-2) 180.0 estimate D2E/DX2 ! ! A30 L(3,13,6,1,-2) 180.0 estimate D2E/DX2 ! ! D1 D(1,13,3,2) -90.0 estimate D2E/DX2 ! ! D2 D(1,13,6,2) 90.0 estimate D2E/DX2 ! ! D3 D(1,13,5,3) -90.0 estimate D2E/DX2 ! ! D4 D(1,13,6,5) -90.0 estimate D2E/DX2 ! ! D5 D(2,13,4,3) 90.0 estimate D2E/DX2 ! ! D6 D(2,13,6,4) 90.0 estimate D2E/DX2 ! ! D7 D(3,13,5,4) -90.0 estimate D2E/DX2 ! ! D8 D(4,13,6,5) 90.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 60 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.915405 2 6 0 0.000000 1.915405 0.000000 3 6 0 1.915405 0.000000 0.000000 4 6 0 0.000000 0.000000 -1.915405 5 6 0 0.000000 -1.915405 0.000000 6 6 0 -1.915405 0.000000 0.000000 7 8 0 0.000000 -3.064821 0.000000 8 8 0 3.064821 0.000000 0.000000 9 8 0 0.000000 3.064821 0.000000 10 8 0 0.000000 0.000000 3.064821 11 8 0 -3.064821 0.000000 0.000000 12 8 0 0.000000 0.000000 -3.064821 13 25 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.708792 0.000000 3 C 2.708792 2.708792 0.000000 4 C 3.830810 2.708792 2.708792 0.000000 5 C 2.708792 3.830810 2.708792 2.708792 0.000000 6 C 2.708792 2.708792 3.830810 2.708792 2.708792 7 O 3.614126 4.980226 3.614126 3.614126 1.149416 8 O 3.614126 3.614126 1.149416 3.614126 3.614126 9 O 3.614126 1.149416 3.614126 3.614126 4.980226 10 O 1.149416 3.614126 3.614126 4.980226 3.614126 11 O 3.614126 3.614126 4.980226 3.614126 3.614126 12 O 4.980226 3.614126 3.614126 1.149416 3.614126 13 Mn 1.915405 1.915405 1.915405 1.915405 1.915405 6 7 8 9 10 6 C 0.000000 7 O 3.614126 0.000000 8 O 4.980226 4.334311 0.000000 9 O 3.614126 6.129642 4.334311 0.000000 10 O 3.614126 4.334311 4.334311 4.334311 0.000000 11 O 1.149416 4.334311 6.129642 4.334311 4.334311 12 O 3.614126 4.334311 4.334311 4.334311 6.129642 13 Mn 1.915405 3.064821 3.064821 3.064821 3.064821 11 12 13 11 O 0.000000 12 O 4.334311 0.000000 13 Mn 3.064821 3.064821 0.000000 Stoichiometry C6MnO6(1+) Framework group OH[O(Mn),3C4(OC.CO)] Deg. of freedom 2 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.915405 2 6 0 0.000000 1.915405 0.000000 3 6 0 1.915405 0.000000 0.000000 4 6 0 0.000000 0.000000 -1.915405 5 6 0 0.000000 -1.915405 0.000000 6 6 0 -1.915405 0.000000 0.000000 7 8 0 0.000000 -3.064821 0.000000 8 8 0 3.064821 0.000000 0.000000 9 8 0 0.000000 3.064821 0.000000 10 8 0 0.000000 0.000000 3.064821 11 8 0 -3.064821 0.000000 0.000000 12 8 0 0.000000 0.000000 -3.064821 13 25 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6503645 0.6503645 0.6503645 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 8 No pseudopotential on this center. 8 8 No pseudopotential on this center. 9 8 No pseudopotential on this center. 10 8 No pseudopotential on this center. 11 8 No pseudopotential on this center. 12 8 No pseudopotential on this center. 13 25 15 D and up 1 357.3914469 -10.00000000 0.00000000 2 64.6477389 -60.29902870 0.00000000 2 16.0960833 -10.42178340 0.00000000 S - D 0 107.4127215 3.00000000 0.00000000 1 111.4958973 16.25918190 0.00000000 2 46.5568346 276.93739280 0.00000000 2 8.3688135 241.31743420 0.00000000 2 7.7237489 -146.46353290 0.00000000 P - D 0 80.0415103 5.00000000 0.00000000 1 105.6043646 5.75897560 0.00000000 2 40.8300466 285.29186540 0.00000000 2 8.0098457 143.42226470 0.00000000 2 7.3390928 -88.70318510 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1605000000D+01 -0.9071172066D-01 0.6260000000D+00 -0.3387807112D+00 0.1115000000D+00 0.1175318931D+01 S 3 1.00 0.000000000000 0.5914000000D+01 -0.3764507925D+00 0.1605000000D+01 0.7724788847D+00 0.6260000000D+00 0.4769345906D+00 S 1 1.00 0.000000000000 0.3800000000D-01 0.1000000000D+01 P 3 1.00 0.000000000000 0.1820000000D+02 -0.4479009775D-01 0.2141000000D+01 0.6260310685D+00 0.7009000000D+00 0.4696328764D+00 P 1 1.00 0.000000000000 0.6900000000D-01 0.1000000000D+01 P 1 1.00 0.000000000000 0.2100000000D-01 0.1000000000D+01 D 4 1.00 0.000000000000 0.3227000000D+02 0.3415799969D-01 0.8875000000D+01 0.1761104984D+00 0.2890000000D+01 0.4394297959D+00 0.8761000000D+00 0.5943270945D+00 D 1 1.00 0.000000000000 0.2120000000D+00 0.1000000000D+01 **** There are 57 symmetry adapted cartesian basis functions of AG symmetry. There are 16 symmetry adapted cartesian basis functions of B1G symmetry. There are 16 symmetry adapted cartesian basis functions of B2G symmetry. There are 16 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 31 symmetry adapted cartesian basis functions of B1U symmetry. There are 31 symmetry adapted cartesian basis functions of B2U symmetry. There are 31 symmetry adapted cartesian basis functions of B3U symmetry. There are 49 symmetry adapted basis functions of AG symmetry. There are 16 symmetry adapted basis functions of B1G symmetry. There are 16 symmetry adapted basis functions of B2G symmetry. There are 16 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 29 symmetry adapted basis functions of B1U symmetry. There are 29 symmetry adapted basis functions of B2U symmetry. There are 29 symmetry adapted basis functions of B3U symmetry. 190 basis functions, 388 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 815.0259698402 Hartrees. NAtoms= 13 NActive= 13 NUniq= 3 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. 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1516 LenP2D= 6840. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 190 RedAO= T EigKep= 7.46D-03 NBF= 49 16 16 16 6 29 29 29 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 49 16 16 16 6 29 29 29 ExpMin= 2.10D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (EG) (EG) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) Virtual (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (EG) (EG) (T1G) (T1G) (T1G) (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (EG) (EG) (A1G) (A2U) (T2G) (T2G) (T2G) (EU) (EU) (T2U) (T2U) (T2U) (A2G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (EG) (EG) (A2U) (EU) (EU) (A2G) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) The electronic state of the initial guess is 1-A1G. Keep R1 ints in memory in symmetry-blocked form, NReq=185937873. 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. EnCoef did 100 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -783.712436137 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0736 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (EG) (EG) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (EG) (EG) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) Virtual (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (EG) (EG) (T1G) (T1G) (T1G) (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (EG) (EG) (A1G) (A2U) (EU) (EU) (T2G) (T2G) (T2G) (A2G) (T2U) (T2U) (T2U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (EG) (EG) (A2U) (EU) (EU) (A2G) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -19.44075 -19.44075 -19.44067 -19.44067 -19.44067 Alpha occ. eigenvalues -- -19.44065 -10.51524 -10.51524 -10.51524 -10.51524 Alpha occ. eigenvalues -- -10.51524 -10.51519 -3.38271 -2.30612 -2.30612 Alpha occ. eigenvalues -- -2.30612 -1.33816 -1.33717 -1.33717 -1.33717 Alpha occ. eigenvalues -- -1.33683 -1.33683 -0.81346 -0.75779 -0.75779 Alpha occ. eigenvalues -- -0.75779 -0.75285 -0.75285 -0.69386 -0.66706 Alpha occ. eigenvalues -- -0.66706 -0.66706 -0.66607 -0.66607 -0.66607 Alpha occ. eigenvalues -- -0.64674 -0.64674 -0.64674 -0.64518 -0.64518 Alpha occ. eigenvalues -- -0.63999 -0.63999 -0.63999 -0.60946 -0.60946 Alpha occ. eigenvalues -- -0.60946 -0.47905 -0.47905 -0.47905 Alpha virt. eigenvalues -- -0.23657 -0.23657 -0.23657 -0.22857 -0.22857 Alpha virt. eigenvalues -- -0.22857 -0.21537 -0.21537 -0.21537 -0.20860 Alpha virt. eigenvalues -- -0.20860 -0.16638 -0.16638 -0.16638 -0.12724 Alpha virt. eigenvalues -- -0.10523 -0.10523 -0.10523 0.06303 0.06303 Alpha virt. eigenvalues -- 0.06303 0.16193 0.16193 0.17195 0.23660 Alpha virt. eigenvalues -- 0.23660 0.23660 0.27830 0.27830 0.27830 Alpha virt. eigenvalues -- 0.40376 0.40376 0.40376 0.45342 0.45342 Alpha virt. eigenvalues -- 0.46052 0.49497 0.49497 0.49497 0.50188 Alpha virt. eigenvalues -- 0.50188 0.50188 0.54533 0.54533 0.54533 Alpha virt. eigenvalues -- 0.62613 0.62647 0.62647 0.62647 0.64362 Alpha virt. eigenvalues -- 0.64362 0.69784 0.69784 0.69784 0.75554 Alpha virt. eigenvalues -- 0.79234 0.79234 0.79234 0.81146 0.81146 Alpha virt. eigenvalues -- 0.81146 0.83346 0.83346 0.86941 0.86941 Alpha virt. eigenvalues -- 0.86941 0.92251 0.92251 0.92251 0.95616 Alpha virt. eigenvalues -- 0.95616 0.95616 1.25451 1.25451 1.26498 Alpha virt. eigenvalues -- 1.28139 1.28835 1.28835 1.28889 1.28889 Alpha virt. eigenvalues -- 1.28889 1.29618 1.31349 1.31349 1.31349 Alpha virt. eigenvalues -- 1.32946 1.32946 1.32946 1.35424 1.35424 Alpha virt. eigenvalues -- 1.35424 1.38879 1.38879 1.39540 1.39540 Alpha virt. eigenvalues -- 1.39540 1.58299 1.58299 1.58299 1.60822 Alpha virt. eigenvalues -- 1.60822 1.60822 1.62649 1.62649 1.74082 Alpha virt. eigenvalues -- 1.74721 1.74721 1.75489 1.76793 1.76793 Alpha virt. eigenvalues -- 1.76793 1.76980 1.76980 1.76980 1.86038 Alpha virt. eigenvalues -- 1.86038 2.22277 2.22277 2.22277 2.30234 Alpha virt. eigenvalues -- 2.38946 2.38946 2.38946 2.40018 2.40018 Alpha virt. eigenvalues -- 2.40018 2.41793 2.41793 2.41793 2.53669 Alpha virt. eigenvalues -- 2.53669 2.53669 2.65056 2.65056 2.82365 Alpha virt. eigenvalues -- 2.85236 2.85236 2.85236 2.90194 2.90194 Alpha virt. eigenvalues -- 41.98346 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.737142 -0.003266 -0.003266 -0.019714 -0.003266 -0.003266 2 C -0.003266 4.737142 -0.003266 -0.003266 -0.019714 -0.003266 3 C -0.003266 -0.003266 4.737142 -0.003266 -0.003266 -0.019714 4 C -0.019714 -0.003266 -0.003266 4.737142 -0.003266 -0.003266 5 C -0.003266 -0.019714 -0.003266 -0.003266 4.737142 -0.003266 6 C -0.003266 -0.003266 -0.019714 -0.003266 -0.003266 4.737142 7 O -0.001090 0.000011 -0.001090 -0.001090 0.644765 -0.001090 8 O -0.001090 -0.001090 0.644765 -0.001090 -0.001090 0.000011 9 O -0.001090 0.644765 -0.001090 -0.001090 0.000011 -0.001090 10 O 0.644765 -0.001090 -0.001090 0.000011 -0.001090 -0.001090 11 O -0.001090 -0.001090 0.000011 -0.001090 -0.001090 0.644765 12 O 0.000011 -0.001090 -0.001090 0.644765 -0.001090 -0.001090 13 Mn 0.245733 0.245733 0.245733 0.245733 0.245733 0.245733 7 8 9 10 11 12 1 C -0.001090 -0.001090 -0.001090 0.644765 -0.001090 0.000011 2 C 0.000011 -0.001090 0.644765 -0.001090 -0.001090 -0.001090 3 C -0.001090 0.644765 -0.001090 -0.001090 0.000011 -0.001090 4 C -0.001090 -0.001090 -0.001090 0.000011 -0.001090 0.644765 5 C 0.644765 -0.001090 0.000011 -0.001090 -0.001090 -0.001090 6 C -0.001090 0.000011 -0.001090 -0.001090 0.644765 -0.001090 7 O 7.509523 0.000010 0.000000 0.000010 0.000010 0.000010 8 O 0.000010 7.509523 0.000010 0.000010 0.000000 0.000010 9 O 0.000000 0.000010 7.509523 0.000010 0.000010 0.000010 10 O 0.000010 0.000010 0.000010 7.509523 0.000010 0.000000 11 O 0.000010 0.000000 0.000010 0.000010 7.509523 0.000010 12 O 0.000010 0.000010 0.000010 0.000000 0.000010 7.509523 13 Mn 0.008054 0.008054 0.008054 0.008054 0.008054 0.008054 13 1 C 0.245733 2 C 0.245733 3 C 0.245733 4 C 0.245733 5 C 0.245733 6 C 0.245733 7 O 0.008054 8 O 0.008054 9 O 0.008054 10 O 0.008054 11 O 0.008054 12 O 0.008054 13 Mn 13.986003 Mulliken charges: 1 1 C 0.409487 2 C 0.409487 3 C 0.409487 4 C 0.409487 5 C 0.409487 6 C 0.409487 7 O -0.158032 8 O -0.158032 9 O -0.158032 10 O -0.158032 11 O -0.158032 12 O -0.158032 13 Mn -0.508727 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.409487 2 C 0.409487 3 C 0.409487 4 C 0.409487 5 C 0.409487 6 C 0.409487 7 O -0.158032 8 O -0.158032 9 O -0.158032 10 O -0.158032 11 O -0.158032 12 O -0.158032 13 Mn -0.508727 Electronic spatial extent (au): = 2232.3952 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.5463 YY= -67.5463 ZZ= -67.5463 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.1640 YYYY= -845.1640 ZZZZ= -845.1640 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -270.7851 XXZZ= -270.7851 YYZZ= -270.7851 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.150259698402D+02 E-N=-3.440986530289D+03 KE= 7.299984800919D+02 Symmetry AG KE= 3.201597468357D+02 Symmetry B1G KE= 1.700333336956D+01 Symmetry B2G KE= 1.700333336956D+01 Symmetry B3G KE= 1.700333336956D+01 Symmetry AU KE= 9.521785437703D-33 Symmetry B1U KE= 1.196095777158D+02 Symmetry B2U KE= 1.196095777158D+02 Symmetry B3U KE= 1.196095777158D+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 Analyzing the SCF density Job title: Title Card Required Storage needed: 109114 in NPA, 145161 in NBO ( 805305341 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99897 -10.37748 2 C 1 S Val( 2S) 1.13012 -0.50029 3 C 1 S Ryd( 3S) 0.01749 1.59293 4 C 1 px Val( 2p) 0.58968 -0.31392 5 C 1 px Ryd( 3p) 0.00133 0.47251 6 C 1 py Val( 2p) 0.58968 -0.31392 7 C 1 py Ryd( 3p) 0.00133 0.47251 8 C 1 pz Val( 2p) 0.81345 -0.17421 9 C 1 pz Ryd( 3p) 0.02095 2.22963 10 C 1 dxy Ryd( 3d) 0.00002 1.51221 11 C 1 dxz Ryd( 3d) 0.00198 2.14882 12 C 1 dyz Ryd( 3d) 0.00198 2.14882 13 C 1 dx2y2 Ryd( 3d) 0.00003 1.56298 14 C 1 dz2 Ryd( 3d) 0.00119 2.50645 15 C 2 S Cor( 1S) 1.99897 -10.37748 16 C 2 S Val( 2S) 1.13012 -0.50029 17 C 2 S Ryd( 3S) 0.01749 1.59293 18 C 2 px Val( 2p) 0.58968 -0.31392 19 C 2 px Ryd( 3p) 0.00133 0.47251 20 C 2 py Val( 2p) 0.81345 -0.17421 21 C 2 py Ryd( 3p) 0.02095 2.22963 22 C 2 pz Val( 2p) 0.58968 -0.31392 23 C 2 pz Ryd( 3p) 0.00133 0.47251 24 C 2 dxy Ryd( 3d) 0.00198 2.14882 25 C 2 dxz Ryd( 3d) 0.00002 1.51221 26 C 2 dyz Ryd( 3d) 0.00198 2.14882 27 C 2 dx2y2 Ryd( 3d) 0.00090 2.27058 28 C 2 dz2 Ryd( 3d) 0.00032 1.79885 29 C 3 S Cor( 1S) 1.99897 -10.37748 30 C 3 S Val( 2S) 1.13012 -0.50029 31 C 3 S Ryd( 3S) 0.01749 1.59293 32 C 3 px Val( 2p) 0.81345 -0.17421 33 C 3 px Ryd( 3p) 0.02095 2.22963 34 C 3 py Val( 2p) 0.58968 -0.31392 35 C 3 py Ryd( 3p) 0.00133 0.47251 36 C 3 pz Val( 2p) 0.58968 -0.31392 37 C 3 pz Ryd( 3p) 0.00133 0.47251 38 C 3 dxy Ryd( 3d) 0.00198 2.14882 39 C 3 dxz Ryd( 3d) 0.00198 2.14882 40 C 3 dyz Ryd( 3d) 0.00002 1.51221 41 C 3 dx2y2 Ryd( 3d) 0.00090 2.27058 42 C 3 dz2 Ryd( 3d) 0.00032 1.79885 43 C 4 S Cor( 1S) 1.99897 -10.37748 44 C 4 S Val( 2S) 1.13012 -0.50029 45 C 4 S Ryd( 3S) 0.01749 1.59293 46 C 4 px Val( 2p) 0.58968 -0.31392 47 C 4 px Ryd( 3p) 0.00133 0.47251 48 C 4 py Val( 2p) 0.58968 -0.31392 49 C 4 py Ryd( 3p) 0.00133 0.47251 50 C 4 pz Val( 2p) 0.81345 -0.17421 51 C 4 pz Ryd( 3p) 0.02095 2.22963 52 C 4 dxy Ryd( 3d) 0.00002 1.51221 53 C 4 dxz Ryd( 3d) 0.00198 2.14882 54 C 4 dyz Ryd( 3d) 0.00198 2.14882 55 C 4 dx2y2 Ryd( 3d) 0.00003 1.56298 56 C 4 dz2 Ryd( 3d) 0.00119 2.50645 57 C 5 S Cor( 1S) 1.99897 -10.37748 58 C 5 S Val( 2S) 1.13012 -0.50029 59 C 5 S Ryd( 3S) 0.01749 1.59293 60 C 5 px Val( 2p) 0.58968 -0.31392 61 C 5 px Ryd( 3p) 0.00133 0.47251 62 C 5 py Val( 2p) 0.81345 -0.17421 63 C 5 py Ryd( 3p) 0.02095 2.22963 64 C 5 pz Val( 2p) 0.58968 -0.31392 65 C 5 pz Ryd( 3p) 0.00133 0.47251 66 C 5 dxy Ryd( 3d) 0.00198 2.14882 67 C 5 dxz Ryd( 3d) 0.00002 1.51221 68 C 5 dyz Ryd( 3d) 0.00198 2.14882 69 C 5 dx2y2 Ryd( 3d) 0.00090 2.27058 70 C 5 dz2 Ryd( 3d) 0.00032 1.79885 71 C 6 S Cor( 1S) 1.99897 -10.37748 72 C 6 S Val( 2S) 1.13012 -0.50029 73 C 6 S Ryd( 3S) 0.01749 1.59293 74 C 6 px Val( 2p) 0.81345 -0.17421 75 C 6 px Ryd( 3p) 0.02095 2.22963 76 C 6 py Val( 2p) 0.58968 -0.31392 77 C 6 py Ryd( 3p) 0.00133 0.47251 78 C 6 pz Val( 2p) 0.58968 -0.31392 79 C 6 pz Ryd( 3p) 0.00133 0.47251 80 C 6 dxy Ryd( 3d) 0.00198 2.14882 81 C 6 dxz Ryd( 3d) 0.00198 2.14882 82 C 6 dyz Ryd( 3d) 0.00002 1.51221 83 C 6 dx2y2 Ryd( 3d) 0.00090 2.27058 84 C 6 dz2 Ryd( 3d) 0.00032 1.79885 85 O 7 S Cor( 1S) 1.99966 -19.16111 86 O 7 S Val( 2S) 1.70501 -1.17549 87 O 7 S Ryd( 3S) 0.00131 4.07127 88 O 7 px Val( 2p) 1.47416 -0.51400 89 O 7 px Ryd( 3p) 0.00009 0.82796 90 O 7 py Val( 2p) 1.65256 -0.59575 91 O 7 py Ryd( 3p) 0.00029 0.80639 92 O 7 pz Val( 2p) 1.47416 -0.51400 93 O 7 pz Ryd( 3p) 0.00009 0.82796 94 O 7 dxy Ryd( 3d) 0.00634 1.65287 95 O 7 dxz Ryd( 3d) 0.00000 1.53165 96 O 7 dyz Ryd( 3d) 0.00634 1.65287 97 O 7 dx2y2 Ryd( 3d) 0.00649 2.14282 98 O 7 dz2 Ryd( 3d) 0.00217 1.73570 99 O 8 S Cor( 1S) 1.99966 -19.16111 100 O 8 S Val( 2S) 1.70501 -1.17549 101 O 8 S Ryd( 3S) 0.00131 4.07127 102 O 8 px Val( 2p) 1.65256 -0.59575 103 O 8 px Ryd( 3p) 0.00029 0.80639 104 O 8 py Val( 2p) 1.47416 -0.51400 105 O 8 py Ryd( 3p) 0.00009 0.82796 106 O 8 pz Val( 2p) 1.47416 -0.51400 107 O 8 pz Ryd( 3p) 0.00009 0.82796 108 O 8 dxy Ryd( 3d) 0.00634 1.65287 109 O 8 dxz Ryd( 3d) 0.00634 1.65287 110 O 8 dyz Ryd( 3d) 0.00000 1.53165 111 O 8 dx2y2 Ryd( 3d) 0.00649 2.14282 112 O 8 dz2 Ryd( 3d) 0.00217 1.73570 113 O 9 S Cor( 1S) 1.99966 -19.16111 114 O 9 S Val( 2S) 1.70501 -1.17549 115 O 9 S Ryd( 3S) 0.00131 4.07127 116 O 9 px Val( 2p) 1.47416 -0.51400 117 O 9 px Ryd( 3p) 0.00009 0.82796 118 O 9 py Val( 2p) 1.65256 -0.59575 119 O 9 py Ryd( 3p) 0.00029 0.80639 120 O 9 pz Val( 2p) 1.47416 -0.51400 121 O 9 pz Ryd( 3p) 0.00009 0.82796 122 O 9 dxy Ryd( 3d) 0.00634 1.65287 123 O 9 dxz Ryd( 3d) 0.00000 1.53165 124 O 9 dyz Ryd( 3d) 0.00634 1.65287 125 O 9 dx2y2 Ryd( 3d) 0.00649 2.14282 126 O 9 dz2 Ryd( 3d) 0.00217 1.73570 127 O 10 S Cor( 1S) 1.99966 -19.16111 128 O 10 S Val( 2S) 1.70501 -1.17549 129 O 10 S Ryd( 3S) 0.00131 4.07127 130 O 10 px Val( 2p) 1.47416 -0.51400 131 O 10 px Ryd( 3p) 0.00009 0.82796 132 O 10 py Val( 2p) 1.47416 -0.51400 133 O 10 py Ryd( 3p) 0.00009 0.82796 134 O 10 pz Val( 2p) 1.65256 -0.59575 135 O 10 pz Ryd( 3p) 0.00029 0.80639 136 O 10 dxy Ryd( 3d) 0.00000 1.53165 137 O 10 dxz Ryd( 3d) 0.00634 1.65287 138 O 10 dyz Ryd( 3d) 0.00634 1.65287 139 O 10 dx2y2 Ryd( 3d) 0.00000 1.53214 140 O 10 dz2 Ryd( 3d) 0.00866 2.34637 141 O 11 S Cor( 1S) 1.99966 -19.16111 142 O 11 S Val( 2S) 1.70501 -1.17549 143 O 11 S Ryd( 3S) 0.00131 4.07127 144 O 11 px Val( 2p) 1.65256 -0.59575 145 O 11 px Ryd( 3p) 0.00029 0.80639 146 O 11 py Val( 2p) 1.47416 -0.51400 147 O 11 py Ryd( 3p) 0.00009 0.82796 148 O 11 pz Val( 2p) 1.47416 -0.51400 149 O 11 pz Ryd( 3p) 0.00009 0.82796 150 O 11 dxy Ryd( 3d) 0.00634 1.65287 151 O 11 dxz Ryd( 3d) 0.00634 1.65287 152 O 11 dyz Ryd( 3d) 0.00000 1.53165 153 O 11 dx2y2 Ryd( 3d) 0.00649 2.14282 154 O 11 dz2 Ryd( 3d) 0.00217 1.73570 155 O 12 S Cor( 1S) 1.99966 -19.16111 156 O 12 S Val( 2S) 1.70501 -1.17549 157 O 12 S Ryd( 3S) 0.00131 4.07127 158 O 12 px Val( 2p) 1.47416 -0.51400 159 O 12 px Ryd( 3p) 0.00009 0.82796 160 O 12 py Val( 2p) 1.47416 -0.51400 161 O 12 py Ryd( 3p) 0.00009 0.82796 162 O 12 pz Val( 2p) 1.65256 -0.59575 163 O 12 pz Ryd( 3p) 0.00029 0.80639 164 O 12 dxy Ryd( 3d) 0.00000 1.53165 165 O 12 dxz Ryd( 3d) 0.00634 1.65287 166 O 12 dyz Ryd( 3d) 0.00634 1.65287 167 O 12 dx2y2 Ryd( 3d) 0.00000 1.53214 168 O 12 dz2 Ryd( 3d) 0.00866 2.34637 169 Mn 13 S Cor( 3S) 1.98518 -3.22984 170 Mn 13 S Val( 4S) 0.49245 0.70291 171 Mn 13 S Ryd( 5S) 0.00363 9.46470 172 Mn 13 px Cor( 3p) 1.99648 -2.27408 173 Mn 13 px Val( 4p) 0.35414 -0.03332 174 Mn 13 px Ryd( 5p) 0.00094 0.34488 175 Mn 13 py Cor( 3p) 1.99648 -2.27408 176 Mn 13 py Val( 4p) 0.35414 -0.03332 177 Mn 13 py Ryd( 5p) 0.00094 0.34488 178 Mn 13 pz Cor( 3p) 1.99648 -2.27408 179 Mn 13 pz Val( 4p) 0.35414 -0.03332 180 Mn 13 pz Ryd( 5p) 0.00094 0.34488 181 Mn 13 dxy Val( 3d) 1.75948 -0.45132 182 Mn 13 dxy Ryd( 4d) 0.00302 0.52469 183 Mn 13 dxz Val( 3d) 1.75948 -0.45132 184 Mn 13 dxz Ryd( 4d) 0.00302 0.52469 185 Mn 13 dyz Val( 3d) 1.75948 -0.45132 186 Mn 13 dyz Ryd( 4d) 0.00302 0.52469 187 Mn 13 dx2y2 Val( 3d) 1.08442 -0.46350 188 Mn 13 dx2y2 Ryd( 4d) 0.01327 1.16493 189 Mn 13 dz2 Val( 3d) 1.08442 -0.46350 190 Mn 13 dz2 Ryd( 4d) 0.01327 1.16493 [ 10 electrons found in the effective core potential] WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 4 low occupancy (<1.9990e) core orbitals found on Mn 13 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.83180 1.99897 3.12293 0.04629 5.16820 C 2 0.83180 1.99897 3.12293 0.04629 5.16820 C 3 0.83180 1.99897 3.12293 0.04629 5.16820 C 4 0.83180 1.99897 3.12293 0.04629 5.16820 C 5 0.83180 1.99897 3.12293 0.04629 5.16820 C 6 0.83180 1.99897 3.12293 0.04629 5.16820 O 7 -0.32866 1.99966 6.30589 0.02311 8.32866 O 8 -0.32866 1.99966 6.30589 0.02311 8.32866 O 9 -0.32866 1.99966 6.30589 0.02311 8.32866 O 10 -0.32866 1.99966 6.30589 0.02311 8.32866 O 11 -0.32866 1.99966 6.30589 0.02311 8.32866 O 12 -0.32866 1.99966 6.30589 0.02311 8.32866 Mn 13 -2.01885 17.97463 9.00217 0.04205 27.01885 ======================================================================= * Total * 1.00000 41.96643 65.57508 0.45849 108.00000 Natural Population -------------------------------------------------------- Effective Core 10.00000 Core 31.96643 ( 99.8951% of 32) Valence 65.57508 ( 99.3562% of 66) Natural Minimal Basis 107.54151 ( 99.5755% of 108) Natural Rydberg Basis 0.45849 ( 0.4245% of 108) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.13)2p( 1.99)3S( 0.02)3p( 0.02)3d( 0.01) C 2 [core]2S( 1.13)2p( 1.99)3S( 0.02)3p( 0.02)3d( 0.01) C 3 [core]2S( 1.13)2p( 1.99)3S( 0.02)3p( 0.02)3d( 0.01) C 4 [core]2S( 1.13)2p( 1.99)3S( 0.02)3p( 0.02)3d( 0.01) C 5 [core]2S( 1.13)2p( 1.99)3S( 0.02)3p( 0.02)3d( 0.01) C 6 [core]2S( 1.13)2p( 1.99)3S( 0.02)3p( 0.02)3d( 0.01) O 7 [core]2S( 1.71)2p( 4.60)3d( 0.02) O 8 [core]2S( 1.71)2p( 4.60)3d( 0.02) O 9 [core]2S( 1.71)2p( 4.60)3d( 0.02) O 10 [core]2S( 1.71)2p( 4.60)3d( 0.02) O 11 [core]2S( 1.71)2p( 4.60)3d( 0.02) O 12 [core]2S( 1.71)2p( 4.60)3d( 0.02) Mn 13 [core]4S( 0.49)3d( 7.45)4p( 1.06)4d( 0.04) 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) 1.90 106.46582 1.53418 16 24 0 9 3 0 0.07 2(2) 1.90 106.46582 1.53418 16 24 0 9 3 0 0.07 3(1) 1.80 105.10312 2.89688 16 24 0 9 3 3 1.33 4(2) 1.80 105.10312 2.89688 16 24 0 9 3 3 1.33 5(1) 1.70 106.46582 1.53418 16 24 0 9 0 0 0.07 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 4 low occupancy (<1.9990e) core orbitals found on Mn 13 -------------------------------------------------------- Effective Core 10.00000 Core 31.96643 ( 99.895% of 32) Valence Lewis 64.49939 ( 97.726% of 66) ================== ============================ Total Lewis 106.46582 ( 98.579% of 108) ----------------------------------------------------- Valence non-Lewis 1.37563 ( 1.274% of 108) Rydberg non-Lewis 0.15855 ( 0.147% of 108) ================== ============================ Total non-Lewis 1.53418 ( 1.421% of 108) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99725) BD ( 1) C 1 - O 10 ( 26.87%) 0.5184* C 1 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.9984 -0.0083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0552 0.0000 0.0000 0.0000 ( 73.13%) 0.8552* O 10 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.9978 -0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0656 0.0000 0.0000 0.0000 2. (1.99725) BD ( 2) C 1 - O 10 ( 26.87%) 0.5184* C 1 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0083 0.0000 0.0000 0.0000 0.0000 0.0552 0.0000 0.0000 ( 73.13%) 0.8552* O 10 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0017 0.0000 0.0000 0.0000 0.0000 -0.0656 0.0000 0.0000 3. (1.99416) BD ( 3) C 1 - O 10 ( 30.49%) 0.5522* C 1 s( 34.92%)p 1.86( 64.90%)d 0.01( 0.18%) -0.0005 0.5750 0.1365 0.0000 0.0000 0.0000 0.0000 0.8008 0.0879 0.0000 0.0000 0.0000 0.0000 0.0424 ( 69.51%) 0.8337* O 10 s( 46.17%)p 1.16( 53.36%)d 0.01( 0.47%) 0.0000 0.6793 0.0166 0.0000 0.0000 0.0000 0.0000 -0.7305 0.0041 0.0000 0.0000 0.0000 0.0000 0.0684 4. (1.90113) BD ( 1) C 1 -Mn 13 ( 69.97%) 0.8365* C 1 s( 66.33%)p 0.51( 33.67%)d 0.00( 0.00%) 0.0007 0.8132 -0.0453 0.0000 0.0000 0.0000 0.0000 -0.5794 0.0305 0.0000 0.0000 0.0000 0.0000 -0.0008 ( 30.03%) 0.5480*Mn 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) -0.0021 0.4082 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0016 0.7071 -0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5743 -0.0595 5. (1.99725) BD ( 1) C 2 - O 9 ( 26.87%) 0.5184* C 2 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.9984 -0.0083 0.0000 0.0000 0.0000 0.0000 0.0552 0.0000 0.0000 0.0000 0.0000 ( 73.13%) 0.8552* O 9 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.9978 -0.0017 0.0000 0.0000 0.0000 0.0000 -0.0656 0.0000 0.0000 0.0000 0.0000 6. (1.99725) BD ( 2) C 2 - O 9 ( 26.87%) 0.5184* C 2 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0083 0.0000 0.0000 0.0552 0.0000 0.0000 ( 73.13%) 0.8552* O 9 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0017 0.0000 0.0000 -0.0656 0.0000 0.0000 7. (1.99416) BD ( 3) C 2 - O 9 ( 30.49%) 0.5522* C 2 s( 34.92%)p 1.86( 64.90%)d 0.01( 0.18%) -0.0005 0.5750 0.1365 0.0000 0.0000 0.8008 0.0879 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0367 -0.0212 ( 69.51%) 0.8337* O 9 s( 46.17%)p 1.16( 53.36%)d 0.01( 0.47%) 0.0000 0.6793 0.0166 0.0000 0.0000 -0.7305 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0592 -0.0342 8. (1.90113) BD ( 1) C 2 -Mn 13 ( 69.97%) 0.8365* C 2 s( 66.33%)p 0.51( 33.67%)d 0.00( 0.00%) 0.0007 0.8132 -0.0453 0.0000 0.0000 -0.5794 0.0305 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0004 ( 30.03%) 0.5480*Mn 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) -0.0021 0.4082 -0.0011 0.0000 0.0000 0.0000 -0.0016 0.7071 -0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4973 0.0516 -0.2871 0.0298 9. (1.99725) BD ( 1) C 3 - O 8 ( 26.87%) 0.5184* C 3 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0083 0.0000 0.0000 0.0552 0.0000 0.0000 0.0000 0.0000 ( 73.13%) 0.8552* O 8 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0017 0.0000 0.0000 -0.0656 0.0000 0.0000 0.0000 0.0000 10. (1.99725) BD ( 2) C 3 - O 8 ( 26.87%) 0.5184* C 3 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0083 0.0000 0.0552 0.0000 0.0000 0.0000 ( 73.13%) 0.8552* O 8 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0017 0.0000 -0.0656 0.0000 0.0000 0.0000 11. (1.99416) BD ( 3) C 3 - O 8 ( 30.49%) 0.5522* C 3 s( 34.92%)p 1.86( 64.90%)d 0.01( 0.18%) -0.0005 0.5750 0.1365 0.8008 0.0879 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0367 -0.0212 ( 69.51%) 0.8337* O 8 s( 46.17%)p 1.16( 53.36%)d 0.01( 0.47%) 0.0000 0.6793 0.0166 -0.7305 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0592 -0.0342 12. (1.90113) BD ( 1) C 3 -Mn 13 ( 69.97%) 0.8365* C 3 s( 66.33%)p 0.51( 33.67%)d 0.00( 0.00%) 0.0007 0.8132 -0.0453 -0.5794 0.0305 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 0.0004 ( 30.03%) 0.5480*Mn 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) -0.0021 0.4082 -0.0011 -0.0016 0.7071 -0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4973 -0.0516 -0.2871 0.0298 13. (1.99725) BD ( 1) C 4 - O 12 ( 26.87%) 0.5184* C 4 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.9984 -0.0083 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0552 0.0000 0.0000 0.0000 ( 73.13%) 0.8552* O 12 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.9978 -0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0656 0.0000 0.0000 0.0000 14. (1.99725) BD ( 2) C 4 - O 12 ( 26.87%) 0.5184* C 4 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0083 0.0000 0.0000 0.0000 0.0000 -0.0552 0.0000 0.0000 ( 73.13%) 0.8552* O 12 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0017 0.0000 0.0000 0.0000 0.0000 0.0656 0.0000 0.0000 15. (1.99416) BD ( 3) C 4 - O 12 ( 30.49%) 0.5522* C 4 s( 34.92%)p 1.86( 64.90%)d 0.01( 0.18%) -0.0005 0.5750 0.1365 0.0000 0.0000 0.0000 0.0000 -0.8008 -0.0879 0.0000 0.0000 0.0000 0.0000 0.0424 ( 69.51%) 0.8337* O 12 s( 46.17%)p 1.16( 53.36%)d 0.01( 0.47%) 0.0000 0.6793 0.0166 0.0000 0.0000 0.0000 0.0000 0.7305 -0.0041 0.0000 0.0000 0.0000 0.0000 0.0684 16. (1.90113) BD ( 1) C 4 -Mn 13 ( 69.97%) 0.8365* C 4 s( 66.33%)p 0.51( 33.67%)d 0.00( 0.00%) 0.0007 0.8132 -0.0453 0.0000 0.0000 0.0000 0.0000 0.5794 -0.0305 0.0000 0.0000 0.0000 0.0000 -0.0008 ( 30.03%) 0.5480*Mn 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) -0.0021 0.4082 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0016 -0.7071 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5743 -0.0595 17. (1.99725) BD ( 1) C 5 - O 7 ( 26.87%) 0.5184* C 5 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.9984 -0.0083 0.0000 0.0000 0.0000 0.0000 -0.0552 0.0000 0.0000 0.0000 0.0000 ( 73.13%) 0.8552* O 7 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.9978 -0.0017 0.0000 0.0000 0.0000 0.0000 0.0656 0.0000 0.0000 0.0000 0.0000 18. (1.99725) BD ( 2) C 5 - O 7 ( 26.87%) 0.5184* C 5 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0083 0.0000 0.0000 -0.0552 0.0000 0.0000 ( 73.13%) 0.8552* O 7 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0017 0.0000 0.0000 0.0656 0.0000 0.0000 19. (1.99416) BD ( 3) C 5 - O 7 ( 30.49%) 0.5522* C 5 s( 34.92%)p 1.86( 64.90%)d 0.01( 0.18%) -0.0005 0.5750 0.1365 0.0000 0.0000 -0.8008 -0.0879 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0367 -0.0212 ( 69.51%) 0.8337* O 7 s( 46.17%)p 1.16( 53.36%)d 0.01( 0.47%) 0.0000 0.6793 0.0166 0.0000 0.0000 0.7305 -0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0592 -0.0342 20. (1.90113) BD ( 1) C 5 -Mn 13 ( 69.97%) 0.8365* C 5 s( 66.33%)p 0.51( 33.67%)d 0.00( 0.00%) 0.0007 0.8132 -0.0453 0.0000 0.0000 0.5794 -0.0305 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0004 ( 30.03%) 0.5480*Mn 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) -0.0021 0.4082 -0.0011 0.0000 0.0000 0.0000 0.0016 -0.7071 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4973 0.0516 -0.2871 0.0298 21. (1.99725) BD ( 1) C 6 - O 11 ( 26.87%) 0.5184* C 6 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0083 0.0000 0.0000 -0.0552 0.0000 0.0000 0.0000 0.0000 ( 73.13%) 0.8552* O 11 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0017 0.0000 0.0000 0.0656 0.0000 0.0000 0.0000 0.0000 22. (1.99725) BD ( 2) C 6 - O 11 ( 26.87%) 0.5184* C 6 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0083 0.0000 -0.0552 0.0000 0.0000 0.0000 ( 73.13%) 0.8552* O 11 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0017 0.0000 0.0656 0.0000 0.0000 0.0000 23. (1.99416) BD ( 3) C 6 - O 11 ( 30.49%) 0.5522* C 6 s( 34.92%)p 1.86( 64.90%)d 0.01( 0.18%) -0.0005 0.5750 0.1365 -0.8008 -0.0879 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0367 -0.0212 ( 69.51%) 0.8337* O 11 s( 46.17%)p 1.16( 53.36%)d 0.01( 0.47%) 0.0000 0.6793 0.0166 0.7305 -0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0592 -0.0342 24. (1.90113) BD ( 1) C 6 -Mn 13 ( 69.97%) 0.8365* C 6 s( 66.33%)p 0.51( 33.67%)d 0.00( 0.00%) 0.0007 0.8132 -0.0453 0.5794 -0.0305 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 0.0004 ( 30.03%) 0.5480*Mn 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) -0.0021 0.4082 -0.0011 0.0016 -0.7071 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4973 -0.0516 -0.2871 0.0298 25. (1.99899) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99899) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0001 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99899) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0001 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99899) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99899) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0001 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99899) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0001 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99966) CR ( 1) O 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99966) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99966) CR ( 1) O 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (1.99966) CR ( 1) O 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99966) CR ( 1) O 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99966) CR ( 1) O 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.98514) CR ( 1)Mn 13 s(100.00%) 1.0000 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99647) CR ( 2)Mn 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.99647) CR ( 3)Mn 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. (1.99647) CR ( 4)Mn 13 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 1.0000 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. (1.97890) LP ( 1) O 7 s( 53.81%)p 0.86( 46.10%)d 0.00( 0.09%) -0.0005 0.7335 -0.0113 0.0000 0.0000 -0.6789 -0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0265 0.0153 42. (1.97890) LP ( 1) O 8 s( 53.81%)p 0.86( 46.10%)d 0.00( 0.09%) -0.0005 0.7335 -0.0113 0.6789 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0265 0.0153 43. (1.97890) LP ( 1) O 9 s( 53.81%)p 0.86( 46.10%)d 0.00( 0.09%) -0.0005 0.7335 -0.0113 0.0000 0.0000 0.6789 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0265 0.0153 44. (1.97890) LP ( 1) O 10 s( 53.81%)p 0.86( 46.10%)d 0.00( 0.09%) -0.0005 0.7335 -0.0113 0.0000 0.0000 0.0000 0.0000 0.6789 0.0051 0.0000 0.0000 0.0000 0.0000 -0.0306 45. (1.97890) LP ( 1) O 11 s( 53.81%)p 0.86( 46.10%)d 0.00( 0.09%) -0.0005 0.7335 -0.0113 -0.6789 -0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0265 0.0153 46. (1.97890) LP ( 1) O 12 s( 53.81%)p 0.86( 46.10%)d 0.00( 0.09%) -0.0005 0.7335 -0.0113 0.0000 0.0000 0.0000 0.0000 -0.6789 -0.0051 0.0000 0.0000 0.0000 0.0000 -0.0306 47. (1.76241) LP ( 1)Mn 13 s( 0.00%)p 0.00( 0.00%)d 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 0.9992 0.0408 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. (1.76241) LP ( 2)Mn 13 s( 0.00%)p 0.00( 0.00%)d 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 0.9992 0.0408 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. (1.76241) LP ( 3)Mn 13 s( 0.00%)p 0.00( 0.00%)d 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 0.9992 0.0408 0.0000 0.0000 0.0000 0.0000 50. (0.01654) RY*( 1) C 1 s( 15.48%)p 5.46( 84.51%)d 0.00( 0.01%) 0.0000 -0.0864 0.3839 0.0000 0.0000 0.0000 0.0000 -0.1032 0.9135 0.0000 0.0000 0.0000 0.0000 -0.0075 51. (0.00177) RY*( 2) C 1 s( 83.20%)p 0.20( 16.80%)d 0.00( 0.00%) 0.0000 -0.0094 0.9121 0.0000 0.0000 0.0000 0.0000 -0.1055 -0.3961 0.0000 0.0000 0.0000 0.0000 0.0051 52. (0.00163) RY*( 3) C 1 s( 0.00%)p 1.00( 68.75%)d 0.45( 31.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0378 0.8283 0.0000 0.0000 0.0000 0.0000 -0.5590 0.0000 0.0000 53. (0.00163) RY*( 4) C 1 s( 0.00%)p 1.00( 68.75%)d 0.45( 31.25%) 0.0000 0.0000 0.0000 0.0378 0.8283 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5590 0.0000 0.0000 0.0000 54. (0.00069) RY*( 5) C 1 s( 0.00%)p 1.00( 31.56%)d 2.17( 68.44%) 0.0000 0.0000 0.0000 -0.0411 0.5602 0.0000 0.0000 0.0000 0.0000 0.0000 0.8273 0.0000 0.0000 0.0000 55. (0.00069) RY*( 6) C 1 s( 0.00%)p 1.00( 31.56%)d 2.17( 68.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0411 0.5602 0.0000 0.0000 0.0000 0.0000 0.8273 0.0000 0.0000 56. (0.00011) RY*( 7) C 1 s( 0.07%)p 1.88( 0.12%)d99.99( 99.81%) 0.0000 0.0244 0.0076 0.0000 0.0000 0.0000 0.0000 0.0346 -0.0052 0.0000 0.0000 0.0000 0.0000 -0.9991 57. (0.00003) RY*( 8) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 58. (0.00002) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 59. (0.01654) RY*( 1) C 2 s( 15.48%)p 5.46( 84.51%)d 0.00( 0.01%) 0.0000 -0.0864 0.3839 0.0000 0.0000 -0.1032 0.9135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0065 0.0038 60. (0.00177) RY*( 2) C 2 s( 83.20%)p 0.20( 16.80%)d 0.00( 0.00%) 0.0000 -0.0094 0.9121 0.0000 0.0000 -0.1055 -0.3961 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0044 -0.0026 61. (0.00163) RY*( 3) C 2 s( 0.00%)p 1.00( 68.75%)d 0.45( 31.25%) 0.0000 0.0000 0.0000 0.0378 0.8283 0.0000 0.0000 0.0000 0.0000 -0.5590 0.0000 0.0000 0.0000 0.0000 62. (0.00163) RY*( 4) C 2 s( 0.00%)p 1.00( 68.75%)d 0.45( 31.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0378 0.8283 0.0000 0.0000 -0.5590 0.0000 0.0000 63. (0.00069) RY*( 5) C 2 s( 0.00%)p 1.00( 31.56%)d 2.17( 68.44%) 0.0000 0.0000 0.0000 -0.0411 0.5602 0.0000 0.0000 0.0000 0.0000 0.8273 0.0000 0.0000 0.0000 0.0000 64. (0.00069) RY*( 6) C 2 s( 0.00%)p 1.00( 31.56%)d 2.17( 68.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0411 0.5602 0.0000 0.0000 0.8273 0.0000 0.0000 65. (0.00011) RY*( 7) C 2 s( 0.07%)p 1.88( 0.12%)d99.99( 99.81%) 0.0000 0.0244 0.0076 0.0000 0.0000 0.0346 -0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.8652 0.4995 66. (0.00002) RY*( 8) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 67. (0.00003) RY*( 9) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 68. (0.01654) RY*( 1) C 3 s( 15.48%)p 5.46( 84.51%)d 0.00( 0.01%) 0.0000 -0.0864 0.3839 -0.1032 0.9135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0065 0.0038 69. (0.00177) RY*( 2) C 3 s( 83.20%)p 0.20( 16.80%)d 0.00( 0.00%) 0.0000 -0.0094 0.9121 -0.1055 -0.3961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0044 -0.0026 70. (0.00163) RY*( 3) C 3 s( 0.00%)p 1.00( 68.75%)d 0.45( 31.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0378 0.8283 0.0000 0.0000 -0.5590 0.0000 0.0000 0.0000 0.0000 71. (0.00163) RY*( 4) C 3 s( 0.00%)p 1.00( 68.75%)d 0.45( 31.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0378 0.8283 0.0000 -0.5590 0.0000 0.0000 0.0000 72. (0.00069) RY*( 5) C 3 s( 0.00%)p 1.00( 31.56%)d 2.17( 68.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0411 0.5602 0.0000 0.0000 0.8273 0.0000 0.0000 0.0000 0.0000 73. (0.00069) RY*( 6) C 3 s( 0.00%)p 1.00( 31.56%)d 2.17( 68.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0411 0.5602 0.0000 0.8273 0.0000 0.0000 0.0000 74. (0.00011) RY*( 7) C 3 s( 0.07%)p 1.88( 0.12%)d99.99( 99.81%) 0.0000 0.0244 0.0076 0.0346 -0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8652 0.4995 75. (0.00002) RY*( 8) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 76. (0.00003) RY*( 9) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 77. (0.01654) RY*( 1) C 4 s( 15.48%)p 5.46( 84.51%)d 0.00( 0.01%) 0.0000 -0.0864 0.3839 0.0000 0.0000 0.0000 0.0000 0.1032 -0.9135 0.0000 0.0000 0.0000 0.0000 -0.0075 78. (0.00177) RY*( 2) C 4 s( 83.20%)p 0.20( 16.80%)d 0.00( 0.00%) 0.0000 -0.0094 0.9121 0.0000 0.0000 0.0000 0.0000 0.1055 0.3961 0.0000 0.0000 0.0000 0.0000 0.0051 79. (0.00163) RY*( 3) C 4 s( 0.00%)p 1.00( 68.75%)d 0.45( 31.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0378 0.8283 0.0000 0.0000 0.0000 0.0000 0.5590 0.0000 0.0000 80. (0.00163) RY*( 4) C 4 s( 0.00%)p 1.00( 68.75%)d 0.45( 31.25%) 0.0000 0.0000 0.0000 0.0378 0.8283 0.0000 0.0000 0.0000 0.0000 0.0000 0.5590 0.0000 0.0000 0.0000 81. (0.00069) RY*( 5) C 4 s( 0.00%)p 1.00( 31.56%)d 2.17( 68.44%) 0.0000 0.0000 0.0000 0.0411 -0.5602 0.0000 0.0000 0.0000 0.0000 0.0000 0.8273 0.0000 0.0000 0.0000 82. (0.00069) RY*( 6) C 4 s( 0.00%)p 1.00( 31.56%)d 2.17( 68.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0411 -0.5602 0.0000 0.0000 0.0000 0.0000 0.8273 0.0000 0.0000 83. (0.00011) RY*( 7) C 4 s( 0.07%)p 1.88( 0.12%)d99.99( 99.81%) 0.0000 0.0244 0.0076 0.0000 0.0000 0.0000 0.0000 -0.0346 0.0052 0.0000 0.0000 0.0000 0.0000 -0.9991 84. (0.00003) RY*( 8) C 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 85. (0.00002) RY*( 9) C 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 86. (0.01654) RY*( 1) C 5 s( 15.48%)p 5.46( 84.51%)d 0.00( 0.01%) 0.0000 -0.0864 0.3839 0.0000 0.0000 0.1032 -0.9135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0065 0.0038 87. (0.00177) RY*( 2) C 5 s( 83.20%)p 0.20( 16.80%)d 0.00( 0.00%) 0.0000 -0.0094 0.9121 0.0000 0.0000 0.1055 0.3961 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0044 -0.0026 88. (0.00163) RY*( 3) C 5 s( 0.00%)p 1.00( 68.75%)d 0.45( 31.25%) 0.0000 0.0000 0.0000 0.0378 0.8283 0.0000 0.0000 0.0000 0.0000 0.5590 0.0000 0.0000 0.0000 0.0000 89. (0.00163) RY*( 4) C 5 s( 0.00%)p 1.00( 68.75%)d 0.45( 31.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0378 0.8283 0.0000 0.0000 0.5590 0.0000 0.0000 90. (0.00069) RY*( 5) C 5 s( 0.00%)p 1.00( 31.56%)d 2.17( 68.44%) 0.0000 0.0000 0.0000 0.0411 -0.5602 0.0000 0.0000 0.0000 0.0000 0.8273 0.0000 0.0000 0.0000 0.0000 91. (0.00069) RY*( 6) C 5 s( 0.00%)p 1.00( 31.56%)d 2.17( 68.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0411 -0.5602 0.0000 0.0000 0.8273 0.0000 0.0000 92. (0.00011) RY*( 7) C 5 s( 0.07%)p 1.88( 0.12%)d99.99( 99.81%) 0.0000 0.0244 0.0076 0.0000 0.0000 -0.0346 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.8652 0.4995 93. (0.00002) RY*( 8) C 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 94. (0.00003) RY*( 9) C 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 95. (0.01654) RY*( 1) C 6 s( 15.48%)p 5.46( 84.51%)d 0.00( 0.01%) 0.0000 -0.0864 0.3839 0.1032 -0.9135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0065 0.0038 96. (0.00177) RY*( 2) C 6 s( 83.20%)p 0.20( 16.80%)d 0.00( 0.00%) 0.0000 -0.0094 0.9121 0.1055 0.3961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0044 -0.0026 97. (0.00163) RY*( 3) C 6 s( 0.00%)p 1.00( 68.75%)d 0.45( 31.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0378 0.8283 0.0000 0.0000 0.5590 0.0000 0.0000 0.0000 0.0000 98. (0.00163) RY*( 4) C 6 s( 0.00%)p 1.00( 68.75%)d 0.45( 31.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0378 0.8283 0.0000 0.5590 0.0000 0.0000 0.0000 99. (0.00069) RY*( 5) C 6 s( 0.00%)p 1.00( 31.56%)d 2.17( 68.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0411 -0.5602 0.0000 0.0000 0.8273 0.0000 0.0000 0.0000 0.0000 100. (0.00069) RY*( 6) C 6 s( 0.00%)p 1.00( 31.56%)d 2.17( 68.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0411 -0.5602 0.0000 0.8273 0.0000 0.0000 0.0000 101. (0.00011) RY*( 7) C 6 s( 0.07%)p 1.88( 0.12%)d99.99( 99.81%) 0.0000 0.0244 0.0076 -0.0346 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8652 0.4995 102. (0.00002) RY*( 8) C 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 103. (0.00003) RY*( 9) C 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 104. (0.00097) RY*( 1) O 7 s( 62.33%)p 0.26( 16.39%)d 0.34( 21.28%) 0.0000 -0.0162 0.7893 0.0000 0.0000 -0.0483 -0.4019 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3995 -0.2307 105. (0.00010) RY*( 2) O 7 s( 0.00%)p 1.00( 87.74%)d 0.14( 12.26%) 106. (0.00009) RY*( 3) O 7 s( 34.08%)p 1.54( 52.59%)d 0.39( 13.33%) 107. (0.00010) RY*( 4) O 7 s( 0.00%)p 1.00( 87.74%)d 0.14( 12.26%) 108. (0.00002) RY*( 5) O 7 s( 0.00%)p 1.00( 12.69%)d 6.88( 87.31%) 109. (0.00002) RY*( 6) O 7 s( 0.00%)p 1.00( 12.69%)d 6.88( 87.31%) 110. (0.00003) RY*( 7) O 7 s( 3.61%)p 8.74( 31.57%)d17.95( 64.82%) 111. (0.00000) RY*( 8) O 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 112. (0.00000) RY*( 9) O 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 113. (0.00097) RY*( 1) O 8 s( 62.33%)p 0.26( 16.39%)d 0.34( 21.28%) 0.0000 -0.0162 0.7893 0.0483 0.4019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3995 -0.2307 114. (0.00009) RY*( 2) O 8 s( 34.08%)p 1.54( 52.59%)d 0.39( 13.33%) 115. (0.00010) RY*( 3) O 8 s( 0.00%)p 1.00( 87.74%)d 0.14( 12.26%) 116. (0.00010) RY*( 4) O 8 s( 0.00%)p 1.00( 87.74%)d 0.14( 12.26%) 117. (0.00002) RY*( 5) O 8 s( 0.00%)p 1.00( 12.69%)d 6.88( 87.31%) 118. (0.00002) RY*( 6) O 8 s( 0.00%)p 1.00( 12.69%)d 6.88( 87.31%) 119. (0.00003) RY*( 7) O 8 s( 3.61%)p 8.74( 31.57%)d17.95( 64.82%) 120. (0.00000) RY*( 8) O 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 121. (0.00000) RY*( 9) O 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 122. (0.00097) RY*( 1) O 9 s( 62.33%)p 0.26( 16.39%)d 0.34( 21.28%) 0.0000 -0.0162 0.7893 0.0000 0.0000 0.0483 0.4019 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3995 -0.2307 123. (0.00010) RY*( 2) O 9 s( 0.00%)p 1.00( 87.74%)d 0.14( 12.26%) 124. (0.00009) RY*( 3) O 9 s( 34.08%)p 1.54( 52.59%)d 0.39( 13.33%) 125. (0.00010) RY*( 4) O 9 s( 0.00%)p 1.00( 87.74%)d 0.14( 12.26%) 126. (0.00002) RY*( 5) O 9 s( 0.00%)p 1.00( 12.69%)d 6.88( 87.31%) 127. (0.00002) RY*( 6) O 9 s( 0.00%)p 1.00( 12.69%)d 6.88( 87.31%) 128. (0.00003) RY*( 7) O 9 s( 3.61%)p 8.74( 31.57%)d17.95( 64.82%) 129. (0.00000) RY*( 8) O 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 130. (0.00000) RY*( 9) O 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 131. (0.00097) RY*( 1) O 10 s( 62.33%)p 0.26( 16.39%)d 0.34( 21.28%) 0.0000 -0.0162 0.7893 0.0000 0.0000 0.0000 0.0000 0.0483 0.4019 0.0000 0.0000 0.0000 0.0000 0.4613 132. (0.00010) RY*( 2) O 10 s( 0.00%)p 1.00( 87.74%)d 0.14( 12.26%) 133. (0.00010) RY*( 3) O 10 s( 0.00%)p 1.00( 87.74%)d 0.14( 12.26%) 134. (0.00009) RY*( 4) O 10 s( 34.08%)p 1.54( 52.59%)d 0.39( 13.33%) 135. (0.00002) RY*( 5) O 10 s( 0.00%)p 1.00( 12.69%)d 6.88( 87.31%) 136. (0.00002) RY*( 6) O 10 s( 0.00%)p 1.00( 12.69%)d 6.88( 87.31%) 137. (0.00003) RY*( 7) O 10 s( 3.61%)p 8.74( 31.57%)d17.95( 64.82%) 138. (0.00000) RY*( 8) O 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 139. (0.00000) RY*( 9) O 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 140. (0.00097) RY*( 1) O 11 s( 62.33%)p 0.26( 16.39%)d 0.34( 21.28%) 0.0000 -0.0162 0.7893 -0.0483 -0.4019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3995 -0.2307 141. (0.00009) RY*( 2) O 11 s( 34.08%)p 1.54( 52.59%)d 0.39( 13.33%) 142. (0.00010) RY*( 3) O 11 s( 0.00%)p 1.00( 87.74%)d 0.14( 12.26%) 143. (0.00010) RY*( 4) O 11 s( 0.00%)p 1.00( 87.74%)d 0.14( 12.26%) 144. (0.00002) RY*( 5) O 11 s( 0.00%)p 1.00( 12.69%)d 6.88( 87.31%) 145. (0.00002) RY*( 6) O 11 s( 0.00%)p 1.00( 12.69%)d 6.88( 87.31%) 146. (0.00003) RY*( 7) O 11 s( 3.61%)p 8.74( 31.57%)d17.95( 64.82%) 147. (0.00000) RY*( 8) O 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 148. (0.00000) RY*( 9) O 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 149. (0.00097) RY*( 1) O 12 s( 62.33%)p 0.26( 16.39%)d 0.34( 21.28%) 0.0000 -0.0162 0.7893 0.0000 0.0000 0.0000 0.0000 -0.0483 -0.4019 0.0000 0.0000 0.0000 0.0000 0.4613 150. (0.00010) RY*( 2) O 12 s( 0.00%)p 1.00( 87.74%)d 0.14( 12.26%) 151. (0.00010) RY*( 3) O 12 s( 0.00%)p 1.00( 87.74%)d 0.14( 12.26%) 152. (0.00009) RY*( 4) O 12 s( 34.08%)p 1.54( 52.59%)d 0.39( 13.33%) 153. (0.00002) RY*( 5) O 12 s( 0.00%)p 1.00( 12.69%)d 6.88( 87.31%) 154. (0.00002) RY*( 6) O 12 s( 0.00%)p 1.00( 12.69%)d 6.88( 87.31%) 155. (0.00003) RY*( 7) O 12 s( 3.61%)p 8.74( 31.57%)d17.95( 64.82%) 156. (0.00000) RY*( 8) O 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 157. (0.00000) RY*( 9) O 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 158. (0.00363) RY*( 1)Mn 13 s(100.00%) 0.0000 0.0027 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 159. (0.00256) RY*( 2)Mn 13 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 0.0000 0.1031 0.9947 0.0000 0.0000 160. (0.00256) RY*( 3)Mn 13 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 0.0000 0.0000 0.0000 0.1031 0.9947 161. (0.00096) RY*( 4)Mn 13 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 0.0077 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 162. (0.00096) RY*( 5)Mn 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0077 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 163. (0.00096) RY*( 6)Mn 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 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 164. (0.00010) RY*( 7)Mn 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 165. (0.00010) RY*( 8)Mn 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 166. (0.00010) RY*( 9)Mn 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 167. (0.07388) BD*( 1) C 1 - O 10 ( 73.13%) 0.8552* C 1 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.9984 -0.0083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0552 0.0000 0.0000 0.0000 ( 26.87%) -0.5184* O 10 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.9978 -0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0656 0.0000 0.0000 0.0000 168. (0.07388) BD*( 2) C 1 - O 10 ( 73.13%) 0.8552* C 1 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0083 0.0000 0.0000 0.0000 0.0000 0.0552 0.0000 0.0000 ( 26.87%) -0.5184* O 10 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0017 0.0000 0.0000 0.0000 0.0000 -0.0656 0.0000 0.0000 169. (0.00549) BD*( 3) C 1 - O 10 ( 69.51%) 0.8337* C 1 s( 34.92%)p 1.86( 64.90%)d 0.01( 0.18%) -0.0005 0.5750 0.1365 0.0000 0.0000 0.0000 0.0000 0.8008 0.0879 0.0000 0.0000 0.0000 0.0000 0.0424 ( 30.49%) -0.5522* O 10 s( 46.17%)p 1.16( 53.36%)d 0.01( 0.47%) 0.0000 0.6793 0.0166 0.0000 0.0000 0.0000 0.0000 -0.7305 0.0041 0.0000 0.0000 0.0000 0.0000 0.0684 170. (0.07601) BD*( 1) C 1 -Mn 13 ( 30.03%) 0.5480* C 1 s( 66.33%)p 0.51( 33.67%)d 0.00( 0.00%) -0.0007 -0.8132 0.0453 0.0000 0.0000 0.0000 0.0000 0.5794 -0.0305 0.0000 0.0000 0.0000 0.0000 0.0008 ( 69.97%) -0.8365*Mn 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) 0.0021 -0.4082 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0016 -0.7071 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5743 0.0595 171. (0.07388) BD*( 1) C 2 - O 9 ( 73.13%) 0.8552* C 2 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.9984 -0.0083 0.0000 0.0000 0.0000 0.0000 0.0552 0.0000 0.0000 0.0000 0.0000 ( 26.87%) -0.5184* O 9 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.9978 -0.0017 0.0000 0.0000 0.0000 0.0000 -0.0656 0.0000 0.0000 0.0000 0.0000 172. (0.07388) BD*( 2) C 2 - O 9 ( 73.13%) 0.8552* C 2 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0083 0.0000 0.0000 0.0552 0.0000 0.0000 ( 26.87%) -0.5184* O 9 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0017 0.0000 0.0000 -0.0656 0.0000 0.0000 173. (0.00549) BD*( 3) C 2 - O 9 ( 69.51%) 0.8337* C 2 s( 34.92%)p 1.86( 64.90%)d 0.01( 0.18%) -0.0005 0.5750 0.1365 0.0000 0.0000 0.8008 0.0879 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0367 -0.0212 ( 30.49%) -0.5522* O 9 s( 46.17%)p 1.16( 53.36%)d 0.01( 0.47%) 0.0000 0.6793 0.0166 0.0000 0.0000 -0.7305 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0592 -0.0342 174. (0.07601) BD*( 1) C 2 -Mn 13 ( 30.03%) 0.5480* C 2 s( 66.33%)p 0.51( 33.67%)d 0.00( 0.00%) -0.0007 -0.8132 0.0453 0.0000 0.0000 0.5794 -0.0305 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 -0.0004 ( 69.97%) -0.8365*Mn 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) 0.0021 -0.4082 0.0011 0.0000 0.0000 0.0000 0.0016 -0.7071 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4973 -0.0516 0.2871 -0.0298 175. (0.07388) BD*( 1) C 3 - O 8 ( 73.13%) 0.8552* C 3 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0083 0.0000 0.0000 0.0552 0.0000 0.0000 0.0000 0.0000 ( 26.87%) -0.5184* O 8 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0017 0.0000 0.0000 -0.0656 0.0000 0.0000 0.0000 0.0000 176. (0.07388) BD*( 2) C 3 - O 8 ( 73.13%) 0.8552* C 3 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0083 0.0000 0.0552 0.0000 0.0000 0.0000 ( 26.87%) -0.5184* O 8 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0017 0.0000 -0.0656 0.0000 0.0000 0.0000 177. (0.00549) BD*( 3) C 3 - O 8 ( 69.51%) 0.8337* C 3 s( 34.92%)p 1.86( 64.90%)d 0.01( 0.18%) -0.0005 0.5750 0.1365 0.8008 0.0879 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0367 -0.0212 ( 30.49%) -0.5522* O 8 s( 46.17%)p 1.16( 53.36%)d 0.01( 0.47%) 0.0000 0.6793 0.0166 -0.7305 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0592 -0.0342 178. (0.07601) BD*( 1) C 3 -Mn 13 ( 30.03%) 0.5480* C 3 s( 66.33%)p 0.51( 33.67%)d 0.00( 0.00%) -0.0007 -0.8132 0.0453 0.5794 -0.0305 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 -0.0004 ( 69.97%) -0.8365*Mn 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) 0.0021 -0.4082 0.0011 0.0016 -0.7071 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4973 0.0516 0.2871 -0.0298 179. (0.07388) BD*( 1) C 4 - O 12 ( 73.13%) 0.8552* C 4 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.9984 -0.0083 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0552 0.0000 0.0000 0.0000 ( 26.87%) -0.5184* O 12 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.9978 -0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0656 0.0000 0.0000 0.0000 180. (0.07388) BD*( 2) C 4 - O 12 ( 73.13%) 0.8552* C 4 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0083 0.0000 0.0000 0.0000 0.0000 -0.0552 0.0000 0.0000 ( 26.87%) -0.5184* O 12 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0017 0.0000 0.0000 0.0000 0.0000 0.0656 0.0000 0.0000 181. (0.00549) BD*( 3) C 4 - O 12 ( 69.51%) 0.8337* C 4 s( 34.92%)p 1.86( 64.90%)d 0.01( 0.18%) -0.0005 0.5750 0.1365 0.0000 0.0000 0.0000 0.0000 -0.8008 -0.0879 0.0000 0.0000 0.0000 0.0000 0.0424 ( 30.49%) -0.5522* O 12 s( 46.17%)p 1.16( 53.36%)d 0.01( 0.47%) 0.0000 0.6793 0.0166 0.0000 0.0000 0.0000 0.0000 0.7305 -0.0041 0.0000 0.0000 0.0000 0.0000 0.0684 182. (0.07601) BD*( 1) C 4 -Mn 13 ( 30.03%) 0.5480* C 4 s( 66.33%)p 0.51( 33.67%)d 0.00( 0.00%) -0.0007 -0.8132 0.0453 0.0000 0.0000 0.0000 0.0000 -0.5794 0.0305 0.0000 0.0000 0.0000 0.0000 0.0008 ( 69.97%) -0.8365*Mn 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) 0.0021 -0.4082 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0016 0.7071 -0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5743 0.0595 183. (0.07388) BD*( 1) C 5 - O 7 ( 73.13%) 0.8552* C 5 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.9984 -0.0083 0.0000 0.0000 0.0000 0.0000 -0.0552 0.0000 0.0000 0.0000 0.0000 ( 26.87%) -0.5184* O 7 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.9978 -0.0017 0.0000 0.0000 0.0000 0.0000 0.0656 0.0000 0.0000 0.0000 0.0000 184. (0.07388) BD*( 2) C 5 - O 7 ( 73.13%) 0.8552* C 5 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0083 0.0000 0.0000 -0.0552 0.0000 0.0000 ( 26.87%) -0.5184* O 7 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0017 0.0000 0.0000 0.0656 0.0000 0.0000 185. (0.00549) BD*( 3) C 5 - O 7 ( 69.51%) 0.8337* C 5 s( 34.92%)p 1.86( 64.90%)d 0.01( 0.18%) -0.0005 0.5750 0.1365 0.0000 0.0000 -0.8008 -0.0879 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0367 -0.0212 ( 30.49%) -0.5522* O 7 s( 46.17%)p 1.16( 53.36%)d 0.01( 0.47%) 0.0000 0.6793 0.0166 0.0000 0.0000 0.7305 -0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0592 -0.0342 186. (0.07601) BD*( 1) C 5 -Mn 13 ( 30.03%) 0.5480* C 5 s( 66.33%)p 0.51( 33.67%)d 0.00( 0.00%) -0.0007 -0.8132 0.0453 0.0000 0.0000 -0.5794 0.0305 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 -0.0004 ( 69.97%) -0.8365*Mn 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) 0.0021 -0.4082 0.0011 0.0000 0.0000 0.0000 -0.0016 0.7071 -0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4973 -0.0516 0.2871 -0.0298 187. (0.07388) BD*( 1) C 6 - O 11 ( 73.13%) 0.8552* C 6 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0083 0.0000 0.0000 -0.0552 0.0000 0.0000 0.0000 0.0000 ( 26.87%) -0.5184* O 11 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0017 0.0000 0.0000 0.0656 0.0000 0.0000 0.0000 0.0000 188. (0.07388) BD*( 2) C 6 - O 11 ( 73.13%) 0.8552* C 6 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0083 0.0000 -0.0552 0.0000 0.0000 0.0000 ( 26.87%) -0.5184* O 11 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0017 0.0000 0.0656 0.0000 0.0000 0.0000 189. (0.00549) BD*( 3) C 6 - O 11 ( 69.51%) 0.8337* C 6 s( 34.92%)p 1.86( 64.90%)d 0.01( 0.18%) -0.0005 0.5750 0.1365 -0.8008 -0.0879 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0367 -0.0212 ( 30.49%) -0.5522* O 11 s( 46.17%)p 1.16( 53.36%)d 0.01( 0.47%) 0.0000 0.6793 0.0166 0.7305 -0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0592 -0.0342 190. (0.07601) BD*( 1) C 6 -Mn 13 ( 30.03%) 0.5480* C 6 s( 66.33%)p 0.51( 33.67%)d 0.00( 0.00%) -0.0007 -0.8132 0.0453 -0.5794 0.0305 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 -0.0004 ( 69.97%) -0.8365*Mn 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) 0.0021 -0.4082 0.0011 -0.0016 0.7071 -0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4973 0.0516 0.2871 -0.0298 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) C 1 - O 10 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 2. BD ( 2) C 1 - O 10 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 5. BD ( 1) C 2 - O 9 90.0 90.0 90.0 0.0 90.0 90.0 0.0 90.0 6. BD ( 2) C 2 - O 9 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) C 3 - O 8 90.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 10. BD ( 2) C 3 - O 8 90.0 0.0 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 4 - O 12 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 14. BD ( 2) C 4 - O 12 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 17. BD ( 1) C 5 - O 7 90.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 18. BD ( 2) C 5 - O 7 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 21. BD ( 1) C 6 - O 11 90.0 180.0 90.0 90.0 90.0 90.0 90.0 90.0 22. BD ( 2) C 6 - O 11 90.0 180.0 0.0 0.0 90.0 0.0 0.0 90.0 41. LP ( 1) O 7 -- -- 90.0 270.0 -- -- -- -- 42. LP ( 1) O 8 -- -- 90.0 0.0 -- -- -- -- 43. LP ( 1) O 9 -- -- 90.0 90.0 -- -- -- -- 44. LP ( 1) O 10 -- -- 0.0 0.0 -- -- -- -- 45. LP ( 1) O 11 -- -- 90.0 180.0 -- -- -- -- 46. LP ( 1) O 12 -- -- 180.0 0.0 -- -- -- -- 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 3. BD ( 3) C 1 - O 10 / 50. RY*( 1) C 1 5.29 2.51 0.103 3. BD ( 3) C 1 - O 10 / 51. RY*( 2) C 1 2.22 4.09 0.085 3. BD ( 3) C 1 - O 10 / 59. RY*( 1) C 2 1.21 2.51 0.049 3. BD ( 3) C 1 - O 10 / 60. RY*( 2) C 2 1.94 4.09 0.080 3. BD ( 3) C 1 - O 10 / 68. RY*( 1) C 3 1.21 2.51 0.049 3. BD ( 3) C 1 - O 10 / 69. RY*( 2) C 3 1.94 4.09 0.080 3. BD ( 3) C 1 - O 10 / 77. RY*( 1) C 4 1.34 2.51 0.052 3. BD ( 3) C 1 - O 10 / 78. RY*( 2) C 4 4.66 4.09 0.123 3. BD ( 3) C 1 - O 10 / 86. RY*( 1) C 5 1.21 2.51 0.049 3. BD ( 3) C 1 - O 10 / 87. RY*( 2) C 5 1.94 4.09 0.080 3. BD ( 3) C 1 - O 10 / 95. RY*( 1) C 6 1.21 2.51 0.049 3. BD ( 3) C 1 - O 10 / 96. RY*( 2) C 6 1.94 4.09 0.080 3. BD ( 3) C 1 - O 10 /104. RY*( 1) O 7 1.75 4.51 0.079 3. BD ( 3) C 1 - O 10 /106. RY*( 3) O 7 0.82 3.20 0.046 3. BD ( 3) C 1 - O 10 /113. RY*( 1) O 8 1.75 4.51 0.079 3. BD ( 3) C 1 - O 10 /114. RY*( 2) O 8 0.82 3.20 0.046 3. BD ( 3) C 1 - O 10 /122. RY*( 1) O 9 1.75 4.51 0.079 3. BD ( 3) C 1 - O 10 /124. RY*( 3) O 9 0.82 3.20 0.046 3. BD ( 3) C 1 - O 10 /131. RY*( 1) O 10 1.44 4.51 0.072 3. BD ( 3) C 1 - O 10 /134. RY*( 4) O 10 1.12 3.20 0.053 3. BD ( 3) C 1 - O 10 /140. RY*( 1) O 11 1.75 4.51 0.079 3. BD ( 3) C 1 - O 10 /141. RY*( 2) O 11 0.82 3.20 0.046 3. BD ( 3) C 1 - O 10 /149. RY*( 1) O 12 2.09 4.51 0.087 3. BD ( 3) C 1 - O 10 /152. RY*( 4) O 12 1.18 3.20 0.055 3. BD ( 3) C 1 - O 10 /158. RY*( 1)Mn 13 4.87 10.87 0.205 3. BD ( 3) C 1 - O 10 /160. RY*( 3)Mn 13 0.87 2.58 0.042 3. BD ( 3) C 1 - O 10 /170. BD*( 1) C 1 -Mn 13 2.56 1.62 0.058 3. BD ( 3) C 1 - O 10 /174. BD*( 1) C 2 -Mn 13 0.87 1.62 0.034 3. BD ( 3) C 1 - O 10 /178. BD*( 1) C 3 -Mn 13 0.87 1.62 0.034 3. BD ( 3) C 1 - O 10 /186. BD*( 1) C 5 -Mn 13 0.87 1.62 0.034 3. BD ( 3) C 1 - O 10 /190. BD*( 1) C 6 -Mn 13 0.87 1.62 0.034 4. BD ( 1) C 1 -Mn 13 / 50. RY*( 1) C 1 2.20 1.86 0.058 4. BD ( 1) C 1 -Mn 13 / 51. RY*( 2) C 1 2.51 3.44 0.085 4. BD ( 1) C 1 -Mn 13 / 59. RY*( 1) C 2 3.36 1.86 0.072 4. BD ( 1) C 1 -Mn 13 / 60. RY*( 2) C 2 3.28 3.44 0.097 4. BD ( 1) C 1 -Mn 13 / 68. RY*( 1) C 3 3.36 1.86 0.072 4. BD ( 1) C 1 -Mn 13 / 69. RY*( 2) C 3 3.28 3.44 0.097 4. BD ( 1) C 1 -Mn 13 / 77. RY*( 1) C 4 1.91 1.86 0.054 4. BD ( 1) C 1 -Mn 13 / 78. RY*( 2) C 4 2.88 3.44 0.091 4. BD ( 1) C 1 -Mn 13 / 86. RY*( 1) C 5 3.36 1.86 0.072 4. BD ( 1) C 1 -Mn 13 / 87. RY*( 2) C 5 3.28 3.44 0.097 4. BD ( 1) C 1 -Mn 13 / 95. RY*( 1) C 6 3.36 1.86 0.072 4. BD ( 1) C 1 -Mn 13 / 96. RY*( 2) C 6 3.28 3.44 0.097 4. BD ( 1) C 1 -Mn 13 /104. RY*( 1) O 7 2.10 3.85 0.082 4. BD ( 1) C 1 -Mn 13 /106. RY*( 3) O 7 1.28 2.54 0.052 4. BD ( 1) C 1 -Mn 13 /113. RY*( 1) O 8 2.10 3.85 0.082 4. BD ( 1) C 1 -Mn 13 /114. RY*( 2) O 8 1.28 2.54 0.052 4. BD ( 1) C 1 -Mn 13 /122. RY*( 1) O 9 2.10 3.85 0.082 4. BD ( 1) C 1 -Mn 13 /124. RY*( 3) O 9 1.28 2.54 0.052 4. BD ( 1) C 1 -Mn 13 /131. RY*( 1) O 10 6.34 3.85 0.143 4. BD ( 1) C 1 -Mn 13 /134. RY*( 4) O 10 0.87 2.54 0.043 4. BD ( 1) C 1 -Mn 13 /140. RY*( 1) O 11 2.10 3.85 0.082 4. BD ( 1) C 1 -Mn 13 /141. RY*( 2) O 11 1.28 2.54 0.052 4. BD ( 1) C 1 -Mn 13 /149. RY*( 1) O 12 2.65 3.85 0.092 4. BD ( 1) C 1 -Mn 13 /152. RY*( 4) O 12 1.44 2.54 0.055 4. BD ( 1) C 1 -Mn 13 /158. RY*( 1)Mn 13 5.47 10.22 0.216 4. BD ( 1) C 1 -Mn 13 /160. RY*( 3)Mn 13 0.68 1.93 0.033 4. BD ( 1) C 1 -Mn 13 /169. BD*( 3) C 1 - O 10 2.78 1.29 0.055 4. BD ( 1) C 1 -Mn 13 /170. BD*( 1) C 1 -Mn 13 3.45 0.96 0.052 4. BD ( 1) C 1 -Mn 13 /172. BD*( 2) C 2 - O 9 2.60 0.59 0.035 4. BD ( 1) C 1 -Mn 13 /174. BD*( 1) C 2 -Mn 13 4.51 0.96 0.059 4. BD ( 1) C 1 -Mn 13 /176. BD*( 2) C 3 - O 8 2.60 0.59 0.035 4. BD ( 1) C 1 -Mn 13 /178. BD*( 1) C 3 -Mn 13 4.51 0.96 0.059 4. BD ( 1) C 1 -Mn 13 /182. BD*( 1) C 4 -Mn 13 6.09 0.96 0.069 4. BD ( 1) C 1 -Mn 13 /184. BD*( 2) C 5 - O 7 2.60 0.59 0.035 4. BD ( 1) C 1 -Mn 13 /186. BD*( 1) C 5 -Mn 13 4.51 0.96 0.059 4. BD ( 1) C 1 -Mn 13 /188. BD*( 2) C 6 - O 11 2.60 0.59 0.035 4. BD ( 1) C 1 -Mn 13 /190. BD*( 1) C 6 -Mn 13 4.51 0.96 0.059 7. BD ( 3) C 2 - O 9 / 50. RY*( 1) C 1 1.21 2.51 0.049 7. BD ( 3) C 2 - O 9 / 51. RY*( 2) C 1 1.94 4.09 0.080 7. BD ( 3) C 2 - O 9 / 59. RY*( 1) C 2 5.29 2.51 0.103 7. BD ( 3) C 2 - O 9 / 60. RY*( 2) C 2 2.22 4.09 0.085 7. BD ( 3) C 2 - O 9 / 68. RY*( 1) C 3 1.21 2.51 0.049 7. BD ( 3) C 2 - O 9 / 69. RY*( 2) C 3 1.94 4.09 0.080 7. BD ( 3) C 2 - O 9 / 77. RY*( 1) C 4 1.21 2.51 0.049 7. BD ( 3) C 2 - O 9 / 78. RY*( 2) C 4 1.94 4.09 0.080 7. BD ( 3) C 2 - O 9 / 86. RY*( 1) C 5 1.34 2.51 0.052 7. BD ( 3) C 2 - O 9 / 87. RY*( 2) C 5 4.66 4.09 0.123 7. BD ( 3) C 2 - O 9 / 95. RY*( 1) C 6 1.21 2.51 0.049 7. BD ( 3) C 2 - O 9 / 96. RY*( 2) C 6 1.94 4.09 0.080 7. BD ( 3) C 2 - O 9 /104. RY*( 1) O 7 2.09 4.51 0.087 7. BD ( 3) C 2 - O 9 /106. RY*( 3) O 7 1.18 3.20 0.055 7. BD ( 3) C 2 - O 9 /113. RY*( 1) O 8 1.75 4.51 0.079 7. BD ( 3) C 2 - O 9 /114. RY*( 2) O 8 0.82 3.20 0.046 7. BD ( 3) C 2 - O 9 /122. RY*( 1) O 9 1.44 4.51 0.072 7. BD ( 3) C 2 - O 9 /124. RY*( 3) O 9 1.12 3.20 0.053 7. BD ( 3) C 2 - O 9 /131. RY*( 1) O 10 1.75 4.51 0.079 7. BD ( 3) C 2 - O 9 /134. RY*( 4) O 10 0.82 3.20 0.046 7. BD ( 3) C 2 - O 9 /140. RY*( 1) O 11 1.75 4.51 0.079 7. BD ( 3) C 2 - O 9 /141. RY*( 2) O 11 0.82 3.20 0.046 7. BD ( 3) C 2 - O 9 /149. RY*( 1) O 12 1.75 4.51 0.079 7. BD ( 3) C 2 - O 9 /152. RY*( 4) O 12 0.82 3.20 0.046 7. BD ( 3) C 2 - O 9 /158. RY*( 1)Mn 13 4.87 10.87 0.205 7. BD ( 3) C 2 - O 9 /159. RY*( 2)Mn 13 0.65 2.58 0.037 7. BD ( 3) C 2 - O 9 /170. BD*( 1) C 1 -Mn 13 0.87 1.62 0.034 7. BD ( 3) C 2 - O 9 /174. BD*( 1) C 2 -Mn 13 2.56 1.62 0.058 7. BD ( 3) C 2 - O 9 /178. BD*( 1) C 3 -Mn 13 0.87 1.62 0.034 7. BD ( 3) C 2 - O 9 /182. BD*( 1) C 4 -Mn 13 0.87 1.62 0.034 7. BD ( 3) C 2 - O 9 /190. BD*( 1) C 6 -Mn 13 0.87 1.62 0.034 8. BD ( 1) C 2 -Mn 13 / 50. RY*( 1) C 1 3.36 1.86 0.072 8. BD ( 1) C 2 -Mn 13 / 51. RY*( 2) C 1 3.28 3.44 0.097 8. BD ( 1) C 2 -Mn 13 / 59. RY*( 1) C 2 2.20 1.86 0.058 8. BD ( 1) C 2 -Mn 13 / 60. RY*( 2) C 2 2.51 3.44 0.085 8. BD ( 1) C 2 -Mn 13 / 68. RY*( 1) C 3 3.36 1.86 0.072 8. BD ( 1) C 2 -Mn 13 / 69. RY*( 2) C 3 3.28 3.44 0.097 8. BD ( 1) C 2 -Mn 13 / 77. RY*( 1) C 4 3.36 1.86 0.072 8. BD ( 1) C 2 -Mn 13 / 78. RY*( 2) C 4 3.28 3.44 0.097 8. BD ( 1) C 2 -Mn 13 / 86. RY*( 1) C 5 1.91 1.86 0.054 8. BD ( 1) C 2 -Mn 13 / 87. RY*( 2) C 5 2.88 3.44 0.091 8. BD ( 1) C 2 -Mn 13 / 95. RY*( 1) C 6 3.36 1.86 0.072 8. BD ( 1) C 2 -Mn 13 / 96. RY*( 2) C 6 3.28 3.44 0.097 8. BD ( 1) C 2 -Mn 13 /104. RY*( 1) O 7 2.65 3.85 0.092 8. BD ( 1) C 2 -Mn 13 /106. RY*( 3) O 7 1.44 2.54 0.055 8. BD ( 1) C 2 -Mn 13 /113. RY*( 1) O 8 2.10 3.85 0.082 8. BD ( 1) C 2 -Mn 13 /114. RY*( 2) O 8 1.28 2.54 0.052 8. BD ( 1) C 2 -Mn 13 /122. RY*( 1) O 9 6.34 3.85 0.143 8. BD ( 1) C 2 -Mn 13 /124. RY*( 3) O 9 0.87 2.54 0.043 8. BD ( 1) C 2 -Mn 13 /131. RY*( 1) O 10 2.10 3.85 0.082 8. BD ( 1) C 2 -Mn 13 /134. RY*( 4) O 10 1.28 2.54 0.052 8. BD ( 1) C 2 -Mn 13 /140. RY*( 1) O 11 2.10 3.85 0.082 8. BD ( 1) C 2 -Mn 13 /141. RY*( 2) O 11 1.28 2.54 0.052 8. BD ( 1) C 2 -Mn 13 /149. RY*( 1) O 12 2.10 3.85 0.082 8. BD ( 1) C 2 -Mn 13 /152. RY*( 4) O 12 1.28 2.54 0.052 8. BD ( 1) C 2 -Mn 13 /158. RY*( 1)Mn 13 5.47 10.22 0.216 8. BD ( 1) C 2 -Mn 13 /159. RY*( 2)Mn 13 0.51 1.93 0.029 8. BD ( 1) C 2 -Mn 13 /168. BD*( 2) C 1 - O 10 2.60 0.59 0.035 8. BD ( 1) C 2 -Mn 13 /170. BD*( 1) C 1 -Mn 13 4.51 0.96 0.059 8. BD ( 1) C 2 -Mn 13 /173. BD*( 3) C 2 - O 9 2.78 1.29 0.055 8. BD ( 1) C 2 -Mn 13 /174. BD*( 1) C 2 -Mn 13 3.45 0.96 0.052 8. BD ( 1) C 2 -Mn 13 /175. BD*( 1) C 3 - O 8 2.60 0.59 0.035 8. BD ( 1) C 2 -Mn 13 /178. BD*( 1) C 3 -Mn 13 4.51 0.96 0.059 8. BD ( 1) C 2 -Mn 13 /180. BD*( 2) C 4 - O 12 2.60 0.59 0.035 8. BD ( 1) C 2 -Mn 13 /182. BD*( 1) C 4 -Mn 13 4.51 0.96 0.059 8. BD ( 1) C 2 -Mn 13 /186. BD*( 1) C 5 -Mn 13 6.09 0.96 0.069 8. BD ( 1) C 2 -Mn 13 /187. BD*( 1) C 6 - O 11 2.60 0.59 0.035 8. BD ( 1) C 2 -Mn 13 /190. BD*( 1) C 6 -Mn 13 4.51 0.96 0.059 11. BD ( 3) C 3 - O 8 / 50. RY*( 1) C 1 1.21 2.51 0.049 11. BD ( 3) C 3 - O 8 / 51. RY*( 2) C 1 1.94 4.09 0.080 11. BD ( 3) C 3 - O 8 / 59. RY*( 1) C 2 1.21 2.51 0.049 11. BD ( 3) C 3 - O 8 / 60. RY*( 2) C 2 1.94 4.09 0.080 11. BD ( 3) C 3 - O 8 / 68. RY*( 1) C 3 5.29 2.51 0.103 11. BD ( 3) C 3 - O 8 / 69. RY*( 2) C 3 2.22 4.09 0.085 11. BD ( 3) C 3 - O 8 / 77. RY*( 1) C 4 1.21 2.51 0.049 11. BD ( 3) C 3 - O 8 / 78. RY*( 2) C 4 1.94 4.09 0.080 11. BD ( 3) C 3 - O 8 / 86. RY*( 1) C 5 1.21 2.51 0.049 11. BD ( 3) C 3 - O 8 / 87. RY*( 2) C 5 1.94 4.09 0.080 11. BD ( 3) C 3 - O 8 / 95. RY*( 1) C 6 1.34 2.51 0.052 11. BD ( 3) C 3 - O 8 / 96. RY*( 2) C 6 4.66 4.09 0.123 11. BD ( 3) C 3 - O 8 /104. RY*( 1) O 7 1.75 4.51 0.079 11. BD ( 3) C 3 - O 8 /106. RY*( 3) O 7 0.82 3.20 0.046 11. BD ( 3) C 3 - O 8 /113. RY*( 1) O 8 1.44 4.51 0.072 11. BD ( 3) C 3 - O 8 /114. RY*( 2) O 8 1.12 3.20 0.053 11. BD ( 3) C 3 - O 8 /122. RY*( 1) O 9 1.75 4.51 0.079 11. BD ( 3) C 3 - O 8 /124. RY*( 3) O 9 0.82 3.20 0.046 11. BD ( 3) C 3 - O 8 /131. RY*( 1) O 10 1.75 4.51 0.079 11. BD ( 3) C 3 - O 8 /134. RY*( 4) O 10 0.82 3.20 0.046 11. BD ( 3) C 3 - O 8 /140. RY*( 1) O 11 2.09 4.51 0.087 11. BD ( 3) C 3 - O 8 /141. RY*( 2) O 11 1.18 3.20 0.055 11. BD ( 3) C 3 - O 8 /149. RY*( 1) O 12 1.75 4.51 0.079 11. BD ( 3) C 3 - O 8 /152. RY*( 4) O 12 0.82 3.20 0.046 11. BD ( 3) C 3 - O 8 /158. RY*( 1)Mn 13 4.87 10.87 0.205 11. BD ( 3) C 3 - O 8 /159. RY*( 2)Mn 13 0.65 2.58 0.037 11. BD ( 3) C 3 - O 8 /170. BD*( 1) C 1 -Mn 13 0.87 1.62 0.034 11. BD ( 3) C 3 - O 8 /174. BD*( 1) C 2 -Mn 13 0.87 1.62 0.034 11. BD ( 3) C 3 - O 8 /178. BD*( 1) C 3 -Mn 13 2.56 1.62 0.058 11. BD ( 3) C 3 - O 8 /182. BD*( 1) C 4 -Mn 13 0.87 1.62 0.034 11. BD ( 3) C 3 - O 8 /186. BD*( 1) C 5 -Mn 13 0.87 1.62 0.034 12. BD ( 1) C 3 -Mn 13 / 50. RY*( 1) C 1 3.36 1.86 0.072 12. BD ( 1) C 3 -Mn 13 / 51. RY*( 2) C 1 3.28 3.44 0.097 12. BD ( 1) C 3 -Mn 13 / 59. RY*( 1) C 2 3.36 1.86 0.072 12. BD ( 1) C 3 -Mn 13 / 60. RY*( 2) C 2 3.28 3.44 0.097 12. BD ( 1) C 3 -Mn 13 / 68. RY*( 1) C 3 2.20 1.86 0.058 12. BD ( 1) C 3 -Mn 13 / 69. RY*( 2) C 3 2.51 3.44 0.085 12. BD ( 1) C 3 -Mn 13 / 77. RY*( 1) C 4 3.36 1.86 0.072 12. BD ( 1) C 3 -Mn 13 / 78. RY*( 2) C 4 3.28 3.44 0.097 12. BD ( 1) C 3 -Mn 13 / 86. RY*( 1) C 5 3.36 1.86 0.072 12. BD ( 1) C 3 -Mn 13 / 87. RY*( 2) C 5 3.28 3.44 0.097 12. BD ( 1) C 3 -Mn 13 / 95. RY*( 1) C 6 1.91 1.86 0.054 12. BD ( 1) C 3 -Mn 13 / 96. RY*( 2) C 6 2.88 3.44 0.091 12. BD ( 1) C 3 -Mn 13 /104. RY*( 1) O 7 2.10 3.85 0.082 12. BD ( 1) C 3 -Mn 13 /106. RY*( 3) O 7 1.28 2.54 0.052 12. BD ( 1) C 3 -Mn 13 /113. RY*( 1) O 8 6.34 3.85 0.143 12. BD ( 1) C 3 -Mn 13 /114. RY*( 2) O 8 0.87 2.54 0.043 12. BD ( 1) C 3 -Mn 13 /122. RY*( 1) O 9 2.10 3.85 0.082 12. BD ( 1) C 3 -Mn 13 /124. RY*( 3) O 9 1.28 2.54 0.052 12. BD ( 1) C 3 -Mn 13 /131. RY*( 1) O 10 2.10 3.85 0.082 12. BD ( 1) C 3 -Mn 13 /134. RY*( 4) O 10 1.28 2.54 0.052 12. BD ( 1) C 3 -Mn 13 /140. RY*( 1) O 11 2.65 3.85 0.092 12. BD ( 1) C 3 -Mn 13 /141. RY*( 2) O 11 1.44 2.54 0.055 12. BD ( 1) C 3 -Mn 13 /149. RY*( 1) O 12 2.10 3.85 0.082 12. BD ( 1) C 3 -Mn 13 /152. RY*( 4) O 12 1.28 2.54 0.052 12. BD ( 1) C 3 -Mn 13 /158. RY*( 1)Mn 13 5.47 10.22 0.216 12. BD ( 1) C 3 -Mn 13 /159. RY*( 2)Mn 13 0.51 1.93 0.029 12. BD ( 1) C 3 -Mn 13 /167. BD*( 1) C 1 - O 10 2.60 0.59 0.035 12. BD ( 1) C 3 -Mn 13 /170. BD*( 1) C 1 -Mn 13 4.51 0.96 0.059 12. BD ( 1) C 3 -Mn 13 /171. BD*( 1) C 2 - O 9 2.60 0.59 0.035 12. BD ( 1) C 3 -Mn 13 /174. BD*( 1) C 2 -Mn 13 4.51 0.96 0.059 12. BD ( 1) C 3 -Mn 13 /177. BD*( 3) C 3 - O 8 2.78 1.29 0.055 12. BD ( 1) C 3 -Mn 13 /178. BD*( 1) C 3 -Mn 13 3.45 0.96 0.052 12. BD ( 1) C 3 -Mn 13 /179. BD*( 1) C 4 - O 12 2.60 0.59 0.035 12. BD ( 1) C 3 -Mn 13 /182. BD*( 1) C 4 -Mn 13 4.51 0.96 0.059 12. BD ( 1) C 3 -Mn 13 /183. BD*( 1) C 5 - O 7 2.60 0.59 0.035 12. BD ( 1) C 3 -Mn 13 /186. BD*( 1) C 5 -Mn 13 4.51 0.96 0.059 12. BD ( 1) C 3 -Mn 13 /190. BD*( 1) C 6 -Mn 13 6.09 0.96 0.069 15. BD ( 3) C 4 - O 12 / 50. RY*( 1) C 1 1.34 2.51 0.052 15. BD ( 3) C 4 - O 12 / 51. RY*( 2) C 1 4.66 4.09 0.123 15. BD ( 3) C 4 - O 12 / 59. RY*( 1) C 2 1.21 2.51 0.049 15. BD ( 3) C 4 - O 12 / 60. RY*( 2) C 2 1.94 4.09 0.080 15. BD ( 3) C 4 - O 12 / 68. RY*( 1) C 3 1.21 2.51 0.049 15. BD ( 3) C 4 - O 12 / 69. RY*( 2) C 3 1.94 4.09 0.080 15. BD ( 3) C 4 - O 12 / 77. RY*( 1) C 4 5.29 2.51 0.103 15. BD ( 3) C 4 - O 12 / 78. RY*( 2) C 4 2.22 4.09 0.085 15. BD ( 3) C 4 - O 12 / 86. RY*( 1) C 5 1.21 2.51 0.049 15. BD ( 3) C 4 - O 12 / 87. RY*( 2) C 5 1.94 4.09 0.080 15. BD ( 3) C 4 - O 12 / 95. RY*( 1) C 6 1.21 2.51 0.049 15. BD ( 3) C 4 - O 12 / 96. RY*( 2) C 6 1.94 4.09 0.080 15. BD ( 3) C 4 - O 12 /104. RY*( 1) O 7 1.75 4.51 0.079 15. BD ( 3) C 4 - O 12 /106. RY*( 3) O 7 0.82 3.20 0.046 15. BD ( 3) C 4 - O 12 /113. RY*( 1) O 8 1.75 4.51 0.079 15. BD ( 3) C 4 - O 12 /114. RY*( 2) O 8 0.82 3.20 0.046 15. BD ( 3) C 4 - O 12 /122. RY*( 1) O 9 1.75 4.51 0.079 15. BD ( 3) C 4 - O 12 /124. RY*( 3) O 9 0.82 3.20 0.046 15. BD ( 3) C 4 - O 12 /131. RY*( 1) O 10 2.09 4.51 0.087 15. BD ( 3) C 4 - O 12 /134. RY*( 4) O 10 1.18 3.20 0.055 15. BD ( 3) C 4 - O 12 /140. RY*( 1) O 11 1.75 4.51 0.079 15. BD ( 3) C 4 - O 12 /141. RY*( 2) O 11 0.82 3.20 0.046 15. BD ( 3) C 4 - O 12 /149. RY*( 1) O 12 1.44 4.51 0.072 15. BD ( 3) C 4 - O 12 /152. RY*( 4) O 12 1.12 3.20 0.053 15. BD ( 3) C 4 - O 12 /158. RY*( 1)Mn 13 4.87 10.87 0.205 15. BD ( 3) C 4 - O 12 /160. RY*( 3)Mn 13 0.87 2.58 0.042 15. BD ( 3) C 4 - O 12 /174. BD*( 1) C 2 -Mn 13 0.87 1.62 0.034 15. BD ( 3) C 4 - O 12 /178. BD*( 1) C 3 -Mn 13 0.87 1.62 0.034 15. BD ( 3) C 4 - O 12 /182. BD*( 1) C 4 -Mn 13 2.56 1.62 0.058 15. BD ( 3) C 4 - O 12 /186. BD*( 1) C 5 -Mn 13 0.87 1.62 0.034 15. BD ( 3) C 4 - O 12 /190. BD*( 1) C 6 -Mn 13 0.87 1.62 0.034 16. BD ( 1) C 4 -Mn 13 / 50. RY*( 1) C 1 1.91 1.86 0.054 16. BD ( 1) C 4 -Mn 13 / 51. RY*( 2) C 1 2.88 3.44 0.091 16. BD ( 1) C 4 -Mn 13 / 59. RY*( 1) C 2 3.36 1.86 0.072 16. BD ( 1) C 4 -Mn 13 / 60. RY*( 2) C 2 3.28 3.44 0.097 16. BD ( 1) C 4 -Mn 13 / 68. RY*( 1) C 3 3.36 1.86 0.072 16. BD ( 1) C 4 -Mn 13 / 69. RY*( 2) C 3 3.28 3.44 0.097 16. BD ( 1) C 4 -Mn 13 / 77. RY*( 1) C 4 2.20 1.86 0.058 16. BD ( 1) C 4 -Mn 13 / 78. RY*( 2) C 4 2.51 3.44 0.085 16. BD ( 1) C 4 -Mn 13 / 86. RY*( 1) C 5 3.36 1.86 0.072 16. BD ( 1) C 4 -Mn 13 / 87. RY*( 2) C 5 3.28 3.44 0.097 16. BD ( 1) C 4 -Mn 13 / 95. RY*( 1) C 6 3.36 1.86 0.072 16. BD ( 1) C 4 -Mn 13 / 96. RY*( 2) C 6 3.28 3.44 0.097 16. BD ( 1) C 4 -Mn 13 /104. RY*( 1) O 7 2.10 3.85 0.082 16. BD ( 1) C 4 -Mn 13 /106. RY*( 3) O 7 1.28 2.54 0.052 16. BD ( 1) C 4 -Mn 13 /113. RY*( 1) O 8 2.10 3.85 0.082 16. BD ( 1) C 4 -Mn 13 /114. RY*( 2) O 8 1.28 2.54 0.052 16. BD ( 1) C 4 -Mn 13 /122. RY*( 1) O 9 2.10 3.85 0.082 16. BD ( 1) C 4 -Mn 13 /124. RY*( 3) O 9 1.28 2.54 0.052 16. BD ( 1) C 4 -Mn 13 /131. RY*( 1) O 10 2.65 3.85 0.092 16. BD ( 1) C 4 -Mn 13 /134. RY*( 4) O 10 1.44 2.54 0.055 16. BD ( 1) C 4 -Mn 13 /140. RY*( 1) O 11 2.10 3.85 0.082 16. BD ( 1) C 4 -Mn 13 /141. RY*( 2) O 11 1.28 2.54 0.052 16. BD ( 1) C 4 -Mn 13 /149. RY*( 1) O 12 6.34 3.85 0.143 16. BD ( 1) C 4 -Mn 13 /152. RY*( 4) O 12 0.87 2.54 0.043 16. BD ( 1) C 4 -Mn 13 /158. RY*( 1)Mn 13 5.47 10.22 0.216 16. BD ( 1) C 4 -Mn 13 /160. RY*( 3)Mn 13 0.68 1.93 0.033 16. BD ( 1) C 4 -Mn 13 /170. BD*( 1) C 1 -Mn 13 6.09 0.96 0.069 16. BD ( 1) C 4 -Mn 13 /172. BD*( 2) C 2 - O 9 2.60 0.59 0.035 16. BD ( 1) C 4 -Mn 13 /174. BD*( 1) C 2 -Mn 13 4.51 0.96 0.059 16. BD ( 1) C 4 -Mn 13 /176. BD*( 2) C 3 - O 8 2.60 0.59 0.035 16. BD ( 1) C 4 -Mn 13 /178. BD*( 1) C 3 -Mn 13 4.51 0.96 0.059 16. BD ( 1) C 4 -Mn 13 /181. BD*( 3) C 4 - O 12 2.78 1.29 0.055 16. BD ( 1) C 4 -Mn 13 /182. BD*( 1) C 4 -Mn 13 3.45 0.96 0.052 16. BD ( 1) C 4 -Mn 13 /184. BD*( 2) C 5 - O 7 2.60 0.59 0.035 16. BD ( 1) C 4 -Mn 13 /186. BD*( 1) C 5 -Mn 13 4.51 0.96 0.059 16. BD ( 1) C 4 -Mn 13 /188. BD*( 2) C 6 - O 11 2.60 0.59 0.035 16. BD ( 1) C 4 -Mn 13 /190. BD*( 1) C 6 -Mn 13 4.51 0.96 0.059 19. BD ( 3) C 5 - O 7 / 50. RY*( 1) C 1 1.21 2.51 0.049 19. BD ( 3) C 5 - O 7 / 51. RY*( 2) C 1 1.94 4.09 0.080 19. BD ( 3) C 5 - O 7 / 59. RY*( 1) C 2 1.34 2.51 0.052 19. BD ( 3) C 5 - O 7 / 60. RY*( 2) C 2 4.66 4.09 0.123 19. BD ( 3) C 5 - O 7 / 68. RY*( 1) C 3 1.21 2.51 0.049 19. BD ( 3) C 5 - O 7 / 69. RY*( 2) C 3 1.94 4.09 0.080 19. BD ( 3) C 5 - O 7 / 77. RY*( 1) C 4 1.21 2.51 0.049 19. BD ( 3) C 5 - O 7 / 78. RY*( 2) C 4 1.94 4.09 0.080 19. BD ( 3) C 5 - O 7 / 86. RY*( 1) C 5 5.29 2.51 0.103 19. BD ( 3) C 5 - O 7 / 87. RY*( 2) C 5 2.22 4.09 0.085 19. BD ( 3) C 5 - O 7 / 95. RY*( 1) C 6 1.21 2.51 0.049 19. BD ( 3) C 5 - O 7 / 96. RY*( 2) C 6 1.94 4.09 0.080 19. BD ( 3) C 5 - O 7 /104. RY*( 1) O 7 1.44 4.51 0.072 19. BD ( 3) C 5 - O 7 /106. RY*( 3) O 7 1.12 3.20 0.053 19. BD ( 3) C 5 - O 7 /113. RY*( 1) O 8 1.75 4.51 0.079 19. BD ( 3) C 5 - O 7 /114. RY*( 2) O 8 0.82 3.20 0.046 19. BD ( 3) C 5 - O 7 /122. RY*( 1) O 9 2.09 4.51 0.087 19. BD ( 3) C 5 - O 7 /124. RY*( 3) O 9 1.18 3.20 0.055 19. BD ( 3) C 5 - O 7 /131. RY*( 1) O 10 1.75 4.51 0.079 19. BD ( 3) C 5 - O 7 /134. RY*( 4) O 10 0.82 3.20 0.046 19. BD ( 3) C 5 - O 7 /140. RY*( 1) O 11 1.75 4.51 0.079 19. BD ( 3) C 5 - O 7 /141. RY*( 2) O 11 0.82 3.20 0.046 19. BD ( 3) C 5 - O 7 /149. RY*( 1) O 12 1.75 4.51 0.079 19. BD ( 3) C 5 - O 7 /152. RY*( 4) O 12 0.82 3.20 0.046 19. BD ( 3) C 5 - O 7 /158. RY*( 1)Mn 13 4.87 10.87 0.205 19. BD ( 3) C 5 - O 7 /159. RY*( 2)Mn 13 0.65 2.58 0.037 19. BD ( 3) C 5 - O 7 /170. BD*( 1) C 1 -Mn 13 0.87 1.62 0.034 19. BD ( 3) C 5 - O 7 /178. BD*( 1) C 3 -Mn 13 0.87 1.62 0.034 19. BD ( 3) C 5 - O 7 /182. BD*( 1) C 4 -Mn 13 0.87 1.62 0.034 19. BD ( 3) C 5 - O 7 /186. BD*( 1) C 5 -Mn 13 2.56 1.62 0.058 19. BD ( 3) C 5 - O 7 /190. BD*( 1) C 6 -Mn 13 0.87 1.62 0.034 20. BD ( 1) C 5 -Mn 13 / 50. RY*( 1) C 1 3.36 1.86 0.072 20. BD ( 1) C 5 -Mn 13 / 51. RY*( 2) C 1 3.28 3.44 0.097 20. BD ( 1) C 5 -Mn 13 / 59. RY*( 1) C 2 1.91 1.86 0.054 20. BD ( 1) C 5 -Mn 13 / 60. RY*( 2) C 2 2.88 3.44 0.091 20. BD ( 1) C 5 -Mn 13 / 68. RY*( 1) C 3 3.36 1.86 0.072 20. BD ( 1) C 5 -Mn 13 / 69. RY*( 2) C 3 3.28 3.44 0.097 20. BD ( 1) C 5 -Mn 13 / 77. RY*( 1) C 4 3.36 1.86 0.072 20. BD ( 1) C 5 -Mn 13 / 78. RY*( 2) C 4 3.28 3.44 0.097 20. BD ( 1) C 5 -Mn 13 / 86. RY*( 1) C 5 2.20 1.86 0.058 20. BD ( 1) C 5 -Mn 13 / 87. RY*( 2) C 5 2.51 3.44 0.085 20. BD ( 1) C 5 -Mn 13 / 95. RY*( 1) C 6 3.36 1.86 0.072 20. BD ( 1) C 5 -Mn 13 / 96. RY*( 2) C 6 3.28 3.44 0.097 20. BD ( 1) C 5 -Mn 13 /104. RY*( 1) O 7 6.34 3.85 0.143 20. BD ( 1) C 5 -Mn 13 /106. RY*( 3) O 7 0.87 2.54 0.043 20. BD ( 1) C 5 -Mn 13 /113. RY*( 1) O 8 2.10 3.85 0.082 20. BD ( 1) C 5 -Mn 13 /114. RY*( 2) O 8 1.28 2.54 0.052 20. BD ( 1) C 5 -Mn 13 /122. RY*( 1) O 9 2.65 3.85 0.092 20. BD ( 1) C 5 -Mn 13 /124. RY*( 3) O 9 1.44 2.54 0.055 20. BD ( 1) C 5 -Mn 13 /131. RY*( 1) O 10 2.10 3.85 0.082 20. BD ( 1) C 5 -Mn 13 /134. RY*( 4) O 10 1.28 2.54 0.052 20. BD ( 1) C 5 -Mn 13 /140. RY*( 1) O 11 2.10 3.85 0.082 20. BD ( 1) C 5 -Mn 13 /141. RY*( 2) O 11 1.28 2.54 0.052 20. BD ( 1) C 5 -Mn 13 /149. RY*( 1) O 12 2.10 3.85 0.082 20. BD ( 1) C 5 -Mn 13 /152. RY*( 4) O 12 1.28 2.54 0.052 20. BD ( 1) C 5 -Mn 13 /158. RY*( 1)Mn 13 5.47 10.22 0.216 20. BD ( 1) C 5 -Mn 13 /159. RY*( 2)Mn 13 0.51 1.93 0.029 20. BD ( 1) C 5 -Mn 13 /168. BD*( 2) C 1 - O 10 2.60 0.59 0.035 20. BD ( 1) C 5 -Mn 13 /170. BD*( 1) C 1 -Mn 13 4.51 0.96 0.059 20. BD ( 1) C 5 -Mn 13 /174. BD*( 1) C 2 -Mn 13 6.09 0.96 0.069 20. BD ( 1) C 5 -Mn 13 /175. BD*( 1) C 3 - O 8 2.60 0.59 0.035 20. BD ( 1) C 5 -Mn 13 /178. BD*( 1) C 3 -Mn 13 4.51 0.96 0.059 20. BD ( 1) C 5 -Mn 13 /180. BD*( 2) C 4 - O 12 2.60 0.59 0.035 20. BD ( 1) C 5 -Mn 13 /182. BD*( 1) C 4 -Mn 13 4.51 0.96 0.059 20. BD ( 1) C 5 -Mn 13 /185. BD*( 3) C 5 - O 7 2.78 1.29 0.055 20. BD ( 1) C 5 -Mn 13 /186. BD*( 1) C 5 -Mn 13 3.45 0.96 0.052 20. BD ( 1) C 5 -Mn 13 /187. BD*( 1) C 6 - O 11 2.60 0.59 0.035 20. BD ( 1) C 5 -Mn 13 /190. BD*( 1) C 6 -Mn 13 4.51 0.96 0.059 23. BD ( 3) C 6 - O 11 / 50. RY*( 1) C 1 1.21 2.51 0.049 23. BD ( 3) C 6 - O 11 / 51. RY*( 2) C 1 1.94 4.09 0.080 23. BD ( 3) C 6 - O 11 / 59. RY*( 1) C 2 1.21 2.51 0.049 23. BD ( 3) C 6 - O 11 / 60. RY*( 2) C 2 1.94 4.09 0.080 23. BD ( 3) C 6 - O 11 / 68. RY*( 1) C 3 1.34 2.51 0.052 23. BD ( 3) C 6 - O 11 / 69. RY*( 2) C 3 4.66 4.09 0.123 23. BD ( 3) C 6 - O 11 / 77. RY*( 1) C 4 1.21 2.51 0.049 23. BD ( 3) C 6 - O 11 / 78. RY*( 2) C 4 1.94 4.09 0.080 23. BD ( 3) C 6 - O 11 / 86. RY*( 1) C 5 1.21 2.51 0.049 23. BD ( 3) C 6 - O 11 / 87. RY*( 2) C 5 1.94 4.09 0.080 23. BD ( 3) C 6 - O 11 / 95. RY*( 1) C 6 5.29 2.51 0.103 23. BD ( 3) C 6 - O 11 / 96. RY*( 2) C 6 2.22 4.09 0.085 23. BD ( 3) C 6 - O 11 /104. RY*( 1) O 7 1.75 4.51 0.079 23. BD ( 3) C 6 - O 11 /106. RY*( 3) O 7 0.82 3.20 0.046 23. BD ( 3) C 6 - O 11 /113. RY*( 1) O 8 2.09 4.51 0.087 23. BD ( 3) C 6 - O 11 /114. RY*( 2) O 8 1.18 3.20 0.055 23. BD ( 3) C 6 - O 11 /122. RY*( 1) O 9 1.75 4.51 0.079 23. BD ( 3) C 6 - O 11 /124. RY*( 3) O 9 0.82 3.20 0.046 23. BD ( 3) C 6 - O 11 /131. RY*( 1) O 10 1.75 4.51 0.079 23. BD ( 3) C 6 - O 11 /134. RY*( 4) O 10 0.82 3.20 0.046 23. BD ( 3) C 6 - O 11 /140. RY*( 1) O 11 1.44 4.51 0.072 23. BD ( 3) C 6 - O 11 /141. RY*( 2) O 11 1.12 3.20 0.053 23. BD ( 3) C 6 - O 11 /149. RY*( 1) O 12 1.75 4.51 0.079 23. BD ( 3) C 6 - O 11 /152. RY*( 4) O 12 0.82 3.20 0.046 23. BD ( 3) C 6 - O 11 /158. RY*( 1)Mn 13 4.87 10.87 0.205 23. BD ( 3) C 6 - O 11 /159. RY*( 2)Mn 13 0.65 2.58 0.037 23. BD ( 3) C 6 - O 11 /170. BD*( 1) C 1 -Mn 13 0.87 1.62 0.034 23. BD ( 3) C 6 - O 11 /174. BD*( 1) C 2 -Mn 13 0.87 1.62 0.034 23. BD ( 3) C 6 - O 11 /182. BD*( 1) C 4 -Mn 13 0.87 1.62 0.034 23. BD ( 3) C 6 - O 11 /186. BD*( 1) C 5 -Mn 13 0.87 1.62 0.034 23. BD ( 3) C 6 - O 11 /190. BD*( 1) C 6 -Mn 13 2.56 1.62 0.058 24. BD ( 1) C 6 -Mn 13 / 50. RY*( 1) C 1 3.36 1.86 0.072 24. BD ( 1) C 6 -Mn 13 / 51. RY*( 2) C 1 3.28 3.44 0.097 24. BD ( 1) C 6 -Mn 13 / 59. RY*( 1) C 2 3.36 1.86 0.072 24. BD ( 1) C 6 -Mn 13 / 60. RY*( 2) C 2 3.28 3.44 0.097 24. BD ( 1) C 6 -Mn 13 / 68. RY*( 1) C 3 1.91 1.86 0.054 24. BD ( 1) C 6 -Mn 13 / 69. RY*( 2) C 3 2.88 3.44 0.091 24. BD ( 1) C 6 -Mn 13 / 77. RY*( 1) C 4 3.36 1.86 0.072 24. BD ( 1) C 6 -Mn 13 / 78. RY*( 2) C 4 3.28 3.44 0.097 24. BD ( 1) C 6 -Mn 13 / 86. RY*( 1) C 5 3.36 1.86 0.072 24. BD ( 1) C 6 -Mn 13 / 87. RY*( 2) C 5 3.28 3.44 0.097 24. BD ( 1) C 6 -Mn 13 / 95. RY*( 1) C 6 2.20 1.86 0.058 24. BD ( 1) C 6 -Mn 13 / 96. RY*( 2) C 6 2.51 3.44 0.085 24. BD ( 1) C 6 -Mn 13 /104. RY*( 1) O 7 2.10 3.85 0.082 24. BD ( 1) C 6 -Mn 13 /106. RY*( 3) O 7 1.28 2.54 0.052 24. BD ( 1) C 6 -Mn 13 /113. RY*( 1) O 8 2.65 3.85 0.092 24. BD ( 1) C 6 -Mn 13 /114. RY*( 2) O 8 1.44 2.54 0.055 24. BD ( 1) C 6 -Mn 13 /122. RY*( 1) O 9 2.10 3.85 0.082 24. BD ( 1) C 6 -Mn 13 /124. RY*( 3) O 9 1.28 2.54 0.052 24. BD ( 1) C 6 -Mn 13 /131. RY*( 1) O 10 2.10 3.85 0.082 24. BD ( 1) C 6 -Mn 13 /134. RY*( 4) O 10 1.28 2.54 0.052 24. BD ( 1) C 6 -Mn 13 /140. RY*( 1) O 11 6.34 3.85 0.143 24. BD ( 1) C 6 -Mn 13 /141. RY*( 2) O 11 0.87 2.54 0.043 24. BD ( 1) C 6 -Mn 13 /149. RY*( 1) O 12 2.10 3.85 0.082 24. BD ( 1) C 6 -Mn 13 /152. RY*( 4) O 12 1.28 2.54 0.052 24. BD ( 1) C 6 -Mn 13 /158. RY*( 1)Mn 13 5.47 10.22 0.216 24. BD ( 1) C 6 -Mn 13 /159. RY*( 2)Mn 13 0.51 1.93 0.029 24. BD ( 1) C 6 -Mn 13 /167. BD*( 1) C 1 - O 10 2.60 0.59 0.035 24. BD ( 1) C 6 -Mn 13 /170. BD*( 1) C 1 -Mn 13 4.51 0.96 0.059 24. BD ( 1) C 6 -Mn 13 /171. BD*( 1) C 2 - O 9 2.60 0.59 0.035 24. BD ( 1) C 6 -Mn 13 /174. BD*( 1) C 2 -Mn 13 4.51 0.96 0.059 24. BD ( 1) C 6 -Mn 13 /178. BD*( 1) C 3 -Mn 13 6.09 0.96 0.069 24. BD ( 1) C 6 -Mn 13 /179. BD*( 1) C 4 - O 12 2.60 0.59 0.035 24. BD ( 1) C 6 -Mn 13 /182. BD*( 1) C 4 -Mn 13 4.51 0.96 0.059 24. BD ( 1) C 6 -Mn 13 /183. BD*( 1) C 5 - O 7 2.60 0.59 0.035 24. BD ( 1) C 6 -Mn 13 /186. BD*( 1) C 5 -Mn 13 4.51 0.96 0.059 24. BD ( 1) C 6 -Mn 13 /189. BD*( 3) C 6 - O 11 2.78 1.29 0.055 24. BD ( 1) C 6 -Mn 13 /190. BD*( 1) C 6 -Mn 13 3.45 0.96 0.052 25. CR ( 1) C 1 /134. RY*( 4) O 10 0.51 12.15 0.071 25. CR ( 1) C 1 /170. BD*( 1) C 1 -Mn 13 1.15 10.57 0.100 26. CR ( 1) C 2 /124. RY*( 3) O 9 0.51 12.15 0.071 26. CR ( 1) C 2 /174. BD*( 1) C 2 -Mn 13 1.15 10.57 0.100 27. CR ( 1) C 3 /114. RY*( 2) O 8 0.51 12.15 0.071 27. CR ( 1) C 3 /178. BD*( 1) C 3 -Mn 13 1.15 10.57 0.100 28. CR ( 1) C 4 /152. RY*( 4) O 12 0.51 12.15 0.071 28. CR ( 1) C 4 /182. BD*( 1) C 4 -Mn 13 1.15 10.57 0.100 29. CR ( 1) C 5 /106. RY*( 3) O 7 0.51 12.15 0.071 29. CR ( 1) C 5 /186. BD*( 1) C 5 -Mn 13 1.15 10.57 0.100 30. CR ( 1) C 6 /141. RY*( 2) O 11 0.51 12.15 0.071 30. CR ( 1) C 6 /190. BD*( 1) C 6 -Mn 13 1.15 10.57 0.100 31. CR ( 1) O 7 / 86. RY*( 1) C 5 7.98 20.25 0.360 31. CR ( 1) O 7 /186. BD*( 1) C 5 -Mn 13 0.90 19.35 0.120 32. CR ( 1) O 8 / 68. RY*( 1) C 3 7.98 20.25 0.360 32. CR ( 1) O 8 /178. BD*( 1) C 3 -Mn 13 0.90 19.35 0.120 33. CR ( 1) O 9 / 59. RY*( 1) C 2 7.98 20.25 0.360 33. CR ( 1) O 9 /174. BD*( 1) C 2 -Mn 13 0.90 19.35 0.120 34. CR ( 1) O 10 / 50. RY*( 1) C 1 7.98 20.25 0.360 34. CR ( 1) O 10 /170. BD*( 1) C 1 -Mn 13 0.90 19.35 0.120 35. CR ( 1) O 11 / 95. RY*( 1) C 6 7.98 20.25 0.360 35. CR ( 1) O 11 /190. BD*( 1) C 6 -Mn 13 0.90 19.35 0.120 36. CR ( 1) O 12 / 77. RY*( 1) C 4 7.98 20.25 0.360 36. CR ( 1) O 12 /182. BD*( 1) C 4 -Mn 13 0.90 19.35 0.120 37. CR ( 1)Mn 13 / 50. RY*( 1) C 1 5.74 4.32 0.141 37. CR ( 1)Mn 13 / 51. RY*( 2) C 1 4.08 5.90 0.139 37. CR ( 1)Mn 13 / 59. RY*( 1) C 2 5.74 4.32 0.141 37. CR ( 1)Mn 13 / 60. RY*( 2) C 2 4.08 5.90 0.139 37. CR ( 1)Mn 13 / 68. RY*( 1) C 3 5.74 4.32 0.141 37. CR ( 1)Mn 13 / 69. RY*( 2) C 3 4.08 5.90 0.139 37. CR ( 1)Mn 13 / 77. RY*( 1) C 4 5.74 4.32 0.141 37. CR ( 1)Mn 13 / 78. RY*( 2) C 4 4.08 5.90 0.139 37. CR ( 1)Mn 13 / 86. RY*( 1) C 5 5.74 4.32 0.141 37. CR ( 1)Mn 13 / 87. RY*( 2) C 5 4.08 5.90 0.139 37. CR ( 1)Mn 13 / 95. RY*( 1) C 6 5.74 4.32 0.141 37. CR ( 1)Mn 13 / 96. RY*( 2) C 6 4.08 5.90 0.139 37. CR ( 1)Mn 13 /104. RY*( 1) O 7 2.10 6.32 0.103 37. CR ( 1)Mn 13 /106. RY*( 3) O 7 1.11 5.00 0.067 37. CR ( 1)Mn 13 /113. RY*( 1) O 8 2.10 6.32 0.103 37. CR ( 1)Mn 13 /114. RY*( 2) O 8 1.11 5.00 0.067 37. CR ( 1)Mn 13 /122. RY*( 1) O 9 2.10 6.32 0.103 37. CR ( 1)Mn 13 /124. RY*( 3) O 9 1.11 5.00 0.067 37. CR ( 1)Mn 13 /131. RY*( 1) O 10 2.10 6.32 0.103 37. CR ( 1)Mn 13 /134. RY*( 4) O 10 1.11 5.00 0.067 37. CR ( 1)Mn 13 /140. RY*( 1) O 11 2.10 6.32 0.103 37. CR ( 1)Mn 13 /141. RY*( 2) O 11 1.11 5.00 0.067 37. CR ( 1)Mn 13 /149. RY*( 1) O 12 2.10 6.32 0.103 37. CR ( 1)Mn 13 /152. RY*( 4) O 12 1.11 5.00 0.067 37. CR ( 1)Mn 13 /158. RY*( 1)Mn 13 8.57 12.68 0.295 37. CR ( 1)Mn 13 /169. BD*( 3) C 1 - O 10 3.51 3.75 0.103 37. CR ( 1)Mn 13 /170. BD*( 1) C 1 -Mn 13 0.94 3.42 0.051 37. CR ( 1)Mn 13 /173. BD*( 3) C 2 - O 9 3.51 3.75 0.103 37. CR ( 1)Mn 13 /174. BD*( 1) C 2 -Mn 13 0.94 3.42 0.051 37. CR ( 1)Mn 13 /177. BD*( 3) C 3 - O 8 3.51 3.75 0.103 37. CR ( 1)Mn 13 /178. BD*( 1) C 3 -Mn 13 0.94 3.42 0.051 37. CR ( 1)Mn 13 /181. BD*( 3) C 4 - O 12 3.51 3.75 0.103 37. CR ( 1)Mn 13 /182. BD*( 1) C 4 -Mn 13 0.94 3.42 0.051 37. CR ( 1)Mn 13 /185. BD*( 3) C 5 - O 7 3.51 3.75 0.103 37. CR ( 1)Mn 13 /186. BD*( 1) C 5 -Mn 13 0.94 3.42 0.051 37. CR ( 1)Mn 13 /189. BD*( 3) C 6 - O 11 3.51 3.75 0.103 37. CR ( 1)Mn 13 /190. BD*( 1) C 6 -Mn 13 0.94 3.42 0.051 38. CR ( 2)Mn 13 /177. BD*( 3) C 3 - O 8 1.62 2.80 0.060 38. CR ( 2)Mn 13 /189. BD*( 3) C 6 - O 11 1.62 2.80 0.060 39. CR ( 3)Mn 13 /173. BD*( 3) C 2 - O 9 1.62 2.80 0.060 39. CR ( 3)Mn 13 /185. BD*( 3) C 5 - O 7 1.62 2.80 0.060 40. CR ( 4)Mn 13 /169. BD*( 3) C 1 - O 10 1.62 2.80 0.060 40. CR ( 4)Mn 13 /181. BD*( 3) C 4 - O 12 1.62 2.80 0.060 41. LP ( 1) O 7 / 50. RY*( 1) C 1 1.15 2.02 0.043 41. LP ( 1) O 7 / 51. RY*( 2) C 1 1.94 3.60 0.075 41. LP ( 1) O 7 / 59. RY*( 1) C 2 1.23 2.02 0.045 41. LP ( 1) O 7 / 60. RY*( 2) C 2 1.91 3.60 0.074 41. LP ( 1) O 7 / 68. RY*( 1) C 3 1.15 2.02 0.043 41. LP ( 1) O 7 / 69. RY*( 2) C 3 1.94 3.60 0.075 41. LP ( 1) O 7 / 77. RY*( 1) C 4 1.15 2.02 0.043 41. LP ( 1) O 7 / 78. RY*( 2) C 4 1.94 3.60 0.075 41. LP ( 1) O 7 / 86. RY*( 1) C 5 17.14 2.02 0.166 41. LP ( 1) O 7 / 87. RY*( 2) C 5 1.11 3.60 0.057 41. LP ( 1) O 7 / 95. RY*( 1) C 6 1.15 2.02 0.043 41. LP ( 1) O 7 / 96. RY*( 2) C 6 1.94 3.60 0.075 41. LP ( 1) O 7 /104. RY*( 1) O 7 0.99 4.02 0.056 41. LP ( 1) O 7 /113. RY*( 1) O 8 1.45 4.02 0.068 41. LP ( 1) O 7 /114. RY*( 2) O 8 0.75 2.70 0.040 41. LP ( 1) O 7 /122. RY*( 1) O 9 1.39 4.02 0.067 41. LP ( 1) O 7 /124. RY*( 3) O 9 0.76 2.70 0.041 41. LP ( 1) O 7 /131. RY*( 1) O 10 1.45 4.02 0.068 41. LP ( 1) O 7 /134. RY*( 4) O 10 0.75 2.70 0.040 41. LP ( 1) O 7 /140. RY*( 1) O 11 1.45 4.02 0.068 41. LP ( 1) O 7 /141. RY*( 2) O 11 0.75 2.70 0.040 41. LP ( 1) O 7 /149. RY*( 1) O 12 1.45 4.02 0.068 41. LP ( 1) O 7 /152. RY*( 4) O 12 0.75 2.70 0.040 41. LP ( 1) O 7 /158. RY*( 1)Mn 13 3.22 10.38 0.164 41. LP ( 1) O 7 /170. BD*( 1) C 1 -Mn 13 0.61 1.12 0.024 41. LP ( 1) O 7 /178. BD*( 1) C 3 -Mn 13 0.61 1.12 0.024 41. LP ( 1) O 7 /182. BD*( 1) C 4 -Mn 13 0.61 1.12 0.024 41. LP ( 1) O 7 /186. BD*( 1) C 5 -Mn 13 5.18 1.12 0.069 41. LP ( 1) O 7 /190. BD*( 1) C 6 -Mn 13 0.61 1.12 0.024 42. LP ( 1) O 8 / 50. RY*( 1) C 1 1.15 2.02 0.043 42. LP ( 1) O 8 / 51. RY*( 2) C 1 1.94 3.60 0.075 42. LP ( 1) O 8 / 59. RY*( 1) C 2 1.15 2.02 0.043 42. LP ( 1) O 8 / 60. RY*( 2) C 2 1.94 3.60 0.075 42. LP ( 1) O 8 / 68. RY*( 1) C 3 17.14 2.02 0.166 42. LP ( 1) O 8 / 69. RY*( 2) C 3 1.11 3.60 0.057 42. LP ( 1) O 8 / 77. RY*( 1) C 4 1.15 2.02 0.043 42. LP ( 1) O 8 / 78. RY*( 2) C 4 1.94 3.60 0.075 42. LP ( 1) O 8 / 86. RY*( 1) C 5 1.15 2.02 0.043 42. LP ( 1) O 8 / 87. RY*( 2) C 5 1.94 3.60 0.075 42. LP ( 1) O 8 / 95. RY*( 1) C 6 1.23 2.02 0.045 42. LP ( 1) O 8 / 96. RY*( 2) C 6 1.91 3.60 0.074 42. LP ( 1) O 8 /104. RY*( 1) O 7 1.45 4.02 0.068 42. LP ( 1) O 8 /106. RY*( 3) O 7 0.75 2.70 0.040 42. LP ( 1) O 8 /113. RY*( 1) O 8 0.99 4.02 0.056 42. LP ( 1) O 8 /122. RY*( 1) O 9 1.45 4.02 0.068 42. LP ( 1) O 8 /124. RY*( 3) O 9 0.75 2.70 0.040 42. LP ( 1) O 8 /131. RY*( 1) O 10 1.45 4.02 0.068 42. LP ( 1) O 8 /134. RY*( 4) O 10 0.75 2.70 0.040 42. LP ( 1) O 8 /140. RY*( 1) O 11 1.39 4.02 0.067 42. LP ( 1) O 8 /141. RY*( 2) O 11 0.76 2.70 0.041 42. LP ( 1) O 8 /149. RY*( 1) O 12 1.45 4.02 0.068 42. LP ( 1) O 8 /152. RY*( 4) O 12 0.75 2.70 0.040 42. LP ( 1) O 8 /158. RY*( 1)Mn 13 3.22 10.38 0.164 42. LP ( 1) O 8 /170. BD*( 1) C 1 -Mn 13 0.61 1.12 0.024 42. LP ( 1) O 8 /174. BD*( 1) C 2 -Mn 13 0.61 1.12 0.024 42. LP ( 1) O 8 /178. BD*( 1) C 3 -Mn 13 5.18 1.12 0.069 42. LP ( 1) O 8 /182. BD*( 1) C 4 -Mn 13 0.61 1.12 0.024 42. LP ( 1) O 8 /186. BD*( 1) C 5 -Mn 13 0.61 1.12 0.024 43. LP ( 1) O 9 / 50. RY*( 1) C 1 1.15 2.02 0.043 43. LP ( 1) O 9 / 51. RY*( 2) C 1 1.94 3.60 0.075 43. LP ( 1) O 9 / 59. RY*( 1) C 2 17.14 2.02 0.166 43. LP ( 1) O 9 / 60. RY*( 2) C 2 1.11 3.60 0.057 43. LP ( 1) O 9 / 68. RY*( 1) C 3 1.15 2.02 0.043 43. LP ( 1) O 9 / 69. RY*( 2) C 3 1.94 3.60 0.075 43. LP ( 1) O 9 / 77. RY*( 1) C 4 1.15 2.02 0.043 43. LP ( 1) O 9 / 78. RY*( 2) C 4 1.94 3.60 0.075 43. LP ( 1) O 9 / 86. RY*( 1) C 5 1.23 2.02 0.045 43. LP ( 1) O 9 / 87. RY*( 2) C 5 1.91 3.60 0.074 43. LP ( 1) O 9 / 95. RY*( 1) C 6 1.15 2.02 0.043 43. LP ( 1) O 9 / 96. RY*( 2) C 6 1.94 3.60 0.075 43. LP ( 1) O 9 /104. RY*( 1) O 7 1.39 4.02 0.067 43. LP ( 1) O 9 /106. RY*( 3) O 7 0.76 2.70 0.041 43. LP ( 1) O 9 /113. RY*( 1) O 8 1.45 4.02 0.068 43. LP ( 1) O 9 /114. RY*( 2) O 8 0.75 2.70 0.040 43. LP ( 1) O 9 /122. RY*( 1) O 9 0.99 4.02 0.056 43. LP ( 1) O 9 /131. RY*( 1) O 10 1.45 4.02 0.068 43. LP ( 1) O 9 /134. RY*( 4) O 10 0.75 2.70 0.040 43. LP ( 1) O 9 /140. RY*( 1) O 11 1.45 4.02 0.068 43. LP ( 1) O 9 /141. RY*( 2) O 11 0.75 2.70 0.040 43. LP ( 1) O 9 /149. RY*( 1) O 12 1.45 4.02 0.068 43. LP ( 1) O 9 /152. RY*( 4) O 12 0.75 2.70 0.040 43. LP ( 1) O 9 /158. RY*( 1)Mn 13 3.22 10.38 0.164 43. LP ( 1) O 9 /170. BD*( 1) C 1 -Mn 13 0.61 1.12 0.024 43. LP ( 1) O 9 /174. BD*( 1) C 2 -Mn 13 5.18 1.12 0.069 43. LP ( 1) O 9 /178. BD*( 1) C 3 -Mn 13 0.61 1.12 0.024 43. LP ( 1) O 9 /182. BD*( 1) C 4 -Mn 13 0.61 1.12 0.024 43. LP ( 1) O 9 /190. BD*( 1) C 6 -Mn 13 0.61 1.12 0.024 44. LP ( 1) O 10 / 50. RY*( 1) C 1 17.14 2.02 0.166 44. LP ( 1) O 10 / 51. RY*( 2) C 1 1.11 3.60 0.057 44. LP ( 1) O 10 / 59. RY*( 1) C 2 1.15 2.02 0.043 44. LP ( 1) O 10 / 60. RY*( 2) C 2 1.94 3.60 0.075 44. LP ( 1) O 10 / 68. RY*( 1) C 3 1.15 2.02 0.043 44. LP ( 1) O 10 / 69. RY*( 2) C 3 1.94 3.60 0.075 44. LP ( 1) O 10 / 77. RY*( 1) C 4 1.23 2.02 0.045 44. LP ( 1) O 10 / 78. RY*( 2) C 4 1.91 3.60 0.074 44. LP ( 1) O 10 / 86. RY*( 1) C 5 1.15 2.02 0.043 44. LP ( 1) O 10 / 87. RY*( 2) C 5 1.94 3.60 0.075 44. LP ( 1) O 10 / 95. RY*( 1) C 6 1.15 2.02 0.043 44. LP ( 1) O 10 / 96. RY*( 2) C 6 1.94 3.60 0.075 44. LP ( 1) O 10 /104. RY*( 1) O 7 1.45 4.02 0.068 44. LP ( 1) O 10 /106. RY*( 3) O 7 0.75 2.70 0.040 44. LP ( 1) O 10 /113. RY*( 1) O 8 1.45 4.02 0.068 44. LP ( 1) O 10 /114. RY*( 2) O 8 0.75 2.70 0.040 44. LP ( 1) O 10 /122. RY*( 1) O 9 1.45 4.02 0.068 44. LP ( 1) O 10 /124. RY*( 3) O 9 0.75 2.70 0.040 44. LP ( 1) O 10 /131. RY*( 1) O 10 0.99 4.02 0.056 44. LP ( 1) O 10 /140. RY*( 1) O 11 1.45 4.02 0.068 44. LP ( 1) O 10 /141. RY*( 2) O 11 0.75 2.70 0.040 44. LP ( 1) O 10 /149. RY*( 1) O 12 1.39 4.02 0.067 44. LP ( 1) O 10 /152. RY*( 4) O 12 0.76 2.70 0.041 44. LP ( 1) O 10 /158. RY*( 1)Mn 13 3.22 10.38 0.164 44. LP ( 1) O 10 /170. BD*( 1) C 1 -Mn 13 5.18 1.12 0.069 44. LP ( 1) O 10 /174. BD*( 1) C 2 -Mn 13 0.61 1.12 0.024 44. LP ( 1) O 10 /178. BD*( 1) C 3 -Mn 13 0.61 1.12 0.024 44. LP ( 1) O 10 /186. BD*( 1) C 5 -Mn 13 0.61 1.12 0.024 44. LP ( 1) O 10 /190. BD*( 1) C 6 -Mn 13 0.61 1.12 0.024 45. LP ( 1) O 11 / 50. RY*( 1) C 1 1.15 2.02 0.043 45. LP ( 1) O 11 / 51. RY*( 2) C 1 1.94 3.60 0.075 45. LP ( 1) O 11 / 59. RY*( 1) C 2 1.15 2.02 0.043 45. LP ( 1) O 11 / 60. RY*( 2) C 2 1.94 3.60 0.075 45. LP ( 1) O 11 / 68. RY*( 1) C 3 1.23 2.02 0.045 45. LP ( 1) O 11 / 69. RY*( 2) C 3 1.91 3.60 0.074 45. LP ( 1) O 11 / 77. RY*( 1) C 4 1.15 2.02 0.043 45. LP ( 1) O 11 / 78. RY*( 2) C 4 1.94 3.60 0.075 45. LP ( 1) O 11 / 86. RY*( 1) C 5 1.15 2.02 0.043 45. LP ( 1) O 11 / 87. RY*( 2) C 5 1.94 3.60 0.075 45. LP ( 1) O 11 / 95. RY*( 1) C 6 17.14 2.02 0.166 45. LP ( 1) O 11 / 96. RY*( 2) C 6 1.11 3.60 0.057 45. LP ( 1) O 11 /104. RY*( 1) O 7 1.45 4.02 0.068 45. LP ( 1) O 11 /106. RY*( 3) O 7 0.75 2.70 0.040 45. LP ( 1) O 11 /113. RY*( 1) O 8 1.39 4.02 0.067 45. LP ( 1) O 11 /114. RY*( 2) O 8 0.76 2.70 0.041 45. LP ( 1) O 11 /122. RY*( 1) O 9 1.45 4.02 0.068 45. LP ( 1) O 11 /124. RY*( 3) O 9 0.75 2.70 0.040 45. LP ( 1) O 11 /131. RY*( 1) O 10 1.45 4.02 0.068 45. LP ( 1) O 11 /134. RY*( 4) O 10 0.75 2.70 0.040 45. LP ( 1) O 11 /140. RY*( 1) O 11 0.99 4.02 0.056 45. LP ( 1) O 11 /149. RY*( 1) O 12 1.45 4.02 0.068 45. LP ( 1) O 11 /152. RY*( 4) O 12 0.75 2.70 0.040 45. LP ( 1) O 11 /158. RY*( 1)Mn 13 3.22 10.38 0.164 45. LP ( 1) O 11 /170. BD*( 1) C 1 -Mn 13 0.61 1.12 0.024 45. LP ( 1) O 11 /174. BD*( 1) C 2 -Mn 13 0.61 1.12 0.024 45. LP ( 1) O 11 /182. BD*( 1) C 4 -Mn 13 0.61 1.12 0.024 45. LP ( 1) O 11 /186. BD*( 1) C 5 -Mn 13 0.61 1.12 0.024 45. LP ( 1) O 11 /190. BD*( 1) C 6 -Mn 13 5.18 1.12 0.069 46. LP ( 1) O 12 / 50. RY*( 1) C 1 1.23 2.02 0.045 46. LP ( 1) O 12 / 51. RY*( 2) C 1 1.91 3.60 0.074 46. LP ( 1) O 12 / 59. RY*( 1) C 2 1.15 2.02 0.043 46. LP ( 1) O 12 / 60. RY*( 2) C 2 1.94 3.60 0.075 46. LP ( 1) O 12 / 68. RY*( 1) C 3 1.15 2.02 0.043 46. LP ( 1) O 12 / 69. RY*( 2) C 3 1.94 3.60 0.075 46. LP ( 1) O 12 / 77. RY*( 1) C 4 17.14 2.02 0.166 46. LP ( 1) O 12 / 78. RY*( 2) C 4 1.11 3.60 0.057 46. LP ( 1) O 12 / 86. RY*( 1) C 5 1.15 2.02 0.043 46. LP ( 1) O 12 / 87. RY*( 2) C 5 1.94 3.60 0.075 46. LP ( 1) O 12 / 95. RY*( 1) C 6 1.15 2.02 0.043 46. LP ( 1) O 12 / 96. RY*( 2) C 6 1.94 3.60 0.075 46. LP ( 1) O 12 /104. RY*( 1) O 7 1.45 4.02 0.068 46. LP ( 1) O 12 /106. RY*( 3) O 7 0.75 2.70 0.040 46. LP ( 1) O 12 /113. RY*( 1) O 8 1.45 4.02 0.068 46. LP ( 1) O 12 /114. RY*( 2) O 8 0.75 2.70 0.040 46. LP ( 1) O 12 /122. RY*( 1) O 9 1.45 4.02 0.068 46. LP ( 1) O 12 /124. RY*( 3) O 9 0.75 2.70 0.040 46. LP ( 1) O 12 /131. RY*( 1) O 10 1.39 4.02 0.067 46. LP ( 1) O 12 /134. RY*( 4) O 10 0.76 2.70 0.041 46. LP ( 1) O 12 /140. RY*( 1) O 11 1.45 4.02 0.068 46. LP ( 1) O 12 /141. RY*( 2) O 11 0.75 2.70 0.040 46. LP ( 1) O 12 /149. RY*( 1) O 12 0.99 4.02 0.056 46. LP ( 1) O 12 /158. RY*( 1)Mn 13 3.22 10.38 0.164 46. LP ( 1) O 12 /174. BD*( 1) C 2 -Mn 13 0.61 1.12 0.024 46. LP ( 1) O 12 /178. BD*( 1) C 3 -Mn 13 0.61 1.12 0.024 46. LP ( 1) O 12 /182. BD*( 1) C 4 -Mn 13 5.18 1.12 0.069 46. LP ( 1) O 12 /186. BD*( 1) C 5 -Mn 13 0.61 1.12 0.024 46. LP ( 1) O 12 /190. BD*( 1) C 6 -Mn 13 0.61 1.12 0.024 47. LP ( 1)Mn 13 / 61. RY*( 3) C 2 1.26 1.44 0.040 47. LP ( 1)Mn 13 / 70. RY*( 3) C 3 1.26 1.44 0.040 47. LP ( 1)Mn 13 / 88. RY*( 3) C 5 1.26 1.44 0.040 47. LP ( 1)Mn 13 / 97. RY*( 3) C 6 1.26 1.44 0.040 47. LP ( 1)Mn 13 /165. RY*( 8)Mn 13 1.53 0.99 0.037 47. LP ( 1)Mn 13 /171. BD*( 1) C 2 - O 9 9.35 0.28 0.048 47. LP ( 1)Mn 13 /175. BD*( 1) C 3 - O 8 9.35 0.28 0.048 47. LP ( 1)Mn 13 /183. BD*( 1) C 5 - O 7 9.35 0.28 0.048 47. LP ( 1)Mn 13 /187. BD*( 1) C 6 - O 11 9.35 0.28 0.048 48. LP ( 2)Mn 13 / 53. RY*( 4) C 1 1.26 1.44 0.040 48. LP ( 2)Mn 13 / 71. RY*( 4) C 3 1.26 1.44 0.040 48. LP ( 2)Mn 13 / 80. RY*( 4) C 4 1.26 1.44 0.040 48. LP ( 2)Mn 13 / 98. RY*( 4) C 6 1.26 1.44 0.040 48. LP ( 2)Mn 13 /166. RY*( 9)Mn 13 1.53 0.99 0.037 48. LP ( 2)Mn 13 /167. BD*( 1) C 1 - O 10 9.35 0.28 0.048 48. LP ( 2)Mn 13 /176. BD*( 2) C 3 - O 8 9.35 0.28 0.048 48. LP ( 2)Mn 13 /179. BD*( 1) C 4 - O 12 9.35 0.28 0.048 48. LP ( 2)Mn 13 /188. BD*( 2) C 6 - O 11 9.35 0.28 0.048 49. LP ( 3)Mn 13 / 52. RY*( 3) C 1 1.26 1.44 0.040 49. LP ( 3)Mn 13 / 62. RY*( 4) C 2 1.26 1.44 0.040 49. LP ( 3)Mn 13 / 79. RY*( 3) C 4 1.26 1.44 0.040 49. LP ( 3)Mn 13 / 89. RY*( 4) C 5 1.26 1.44 0.040 49. LP ( 3)Mn 13 /164. RY*( 7)Mn 13 1.53 0.99 0.037 49. LP ( 3)Mn 13 /168. BD*( 2) C 1 - O 10 9.35 0.28 0.048 49. LP ( 3)Mn 13 /172. BD*( 2) C 2 - O 9 9.35 0.28 0.048 49. LP ( 3)Mn 13 /180. BD*( 2) C 4 - O 12 9.35 0.28 0.048 49. LP ( 3)Mn 13 /184. BD*( 2) C 5 - O 7 9.35 0.28 0.048 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6O6Mn) 1. BD ( 1) C 1 - O 10 1.99725 -0.64620 2. BD ( 2) C 1 - O 10 1.99725 -0.64620 3. BD ( 3) C 1 - O 10 1.99416 -1.42402 50(g),158(v),78(r),170(g) 51(g),149(r),60(r),69(r) 87(r),96(r),104(r),113(r) 122(r),140(r),131(g),77(r) 59(r),68(r),86(r),95(r) 152(r),134(g),174(v),178(v) 186(v),190(v),160(v),106(r) 114(r),124(r),141(r) 4. BD ( 1) C 1 -Mn 13 1.90113 -0.76823 131(v),182(g),158(g),174(g) 178(g),186(g),190(g),59(v) 68(v),86(v),95(v),170(g) 60(v),69(v),87(v),96(v) 78(v),169(g),149(r),51(g) 172(v),176(v),184(v),188(v) 50(g),104(r),113(r),122(r) 140(r),77(v),152(r),106(r) 114(r),124(r),141(r),134(v) 160(g) 5. BD ( 1) C 2 - O 9 1.99725 -0.64620 6. BD ( 2) C 2 - O 9 1.99725 -0.64620 7. BD ( 3) C 2 - O 9 1.99416 -1.42402 59(g),158(v),87(r),174(g) 60(g),104(r),51(r),69(r) 78(r),96(r),113(r),131(r) 140(r),149(r),122(g),86(r) 50(r),68(r),77(r),95(r) 106(r),124(g),170(v),178(v) 182(v),190(v),114(r),134(r) 141(r),152(r),159(v) 8. BD ( 1) C 2 -Mn 13 1.90113 -0.76823 122(v),186(g),158(g),170(g) 178(g),182(g),190(g),50(v) 68(v),77(v),95(v),174(g) 51(v),69(v),78(v),96(v) 87(v),173(g),104(r),60(g) 168(v),175(v),180(v),187(v) 59(g),113(r),131(r),140(r) 149(r),86(v),106(r),114(r) 134(r),141(r),152(r),124(v) 159(g) 9. BD ( 1) C 3 - O 8 1.99725 -0.64620 10. BD ( 2) C 3 - O 8 1.99725 -0.64620 11. BD ( 3) C 3 - O 8 1.99416 -1.42402 68(g),158(v),96(r),178(g) 69(g),140(r),51(r),60(r) 78(r),87(r),104(r),122(r) 131(r),149(r),113(g),95(r) 50(r),59(r),77(r),86(r) 141(r),114(g),170(v),174(v) 182(v),186(v),106(r),124(r) 134(r),152(r),159(v) 12. BD ( 1) C 3 -Mn 13 1.90113 -0.76823 113(v),190(g),158(g),170(g) 174(g),182(g),186(g),50(v) 59(v),77(v),86(v),178(g) 51(v),60(v),78(v),87(v) 96(v),177(g),140(r),69(g) 167(v),171(v),179(v),183(v) 68(g),104(r),122(r),131(r) 149(r),95(v),141(r),106(r) 124(r),134(r),152(r),114(v) 159(g) 13. BD ( 1) C 4 - O 12 1.99725 -0.64620 14. BD ( 2) C 4 - O 12 1.99725 -0.64620 15. BD ( 3) C 4 - O 12 1.99416 -1.42402 77(g),158(v),51(r),182(g) 78(g),131(r),60(r),69(r) 87(r),96(r),104(r),113(r) 122(r),140(r),149(g),50(r) 59(r),68(r),86(r),95(r) 134(r),152(g),174(v),178(v) 186(v),190(v),160(v),106(r) 114(r),124(r),141(r) 16. BD ( 1) C 4 -Mn 13 1.90113 -0.76823 149(v),170(g),158(g),174(g) 178(g),186(g),190(g),59(v) 68(v),86(v),95(v),182(g) 60(v),69(v),87(v),96(v) 51(v),181(g),131(r),78(g) 172(v),176(v),184(v),188(v) 77(g),104(r),113(r),122(r) 140(r),50(v),134(r),106(r) 114(r),124(r),141(r),152(v) 160(g) 17. BD ( 1) C 5 - O 7 1.99725 -0.64620 18. BD ( 2) C 5 - O 7 1.99725 -0.64620 19. BD ( 3) C 5 - O 7 1.99416 -1.42402 86(g),158(v),60(r),186(g) 87(g),122(r),51(r),69(r) 78(r),96(r),113(r),131(r) 140(r),149(r),104(g),59(r) 50(r),68(r),77(r),95(r) 124(r),106(g),170(v),178(v) 182(v),190(v),114(r),134(r) 141(r),152(r),159(v) 20. BD ( 1) C 5 -Mn 13 1.90113 -0.76823 104(v),174(g),158(g),170(g) 178(g),182(g),190(g),50(v) 68(v),77(v),95(v),186(g) 51(v),69(v),78(v),96(v) 60(v),185(g),122(r),87(g) 168(v),175(v),180(v),187(v) 86(g),113(r),131(r),140(r) 149(r),59(v),124(r),114(r) 134(r),141(r),152(r),106(v) 159(g) 21. BD ( 1) C 6 - O 11 1.99725 -0.64620 22. BD ( 2) C 6 - O 11 1.99725 -0.64620 23. BD ( 3) C 6 - O 11 1.99416 -1.42402 95(g),158(v),69(r),190(g) 96(g),113(r),51(r),60(r) 78(r),87(r),104(r),122(r) 131(r),149(r),140(g),68(r) 50(r),59(r),77(r),86(r) 114(r),141(g),170(v),174(v) 182(v),186(v),106(r),124(r) 134(r),152(r),159(v) 24. BD ( 1) C 6 -Mn 13 1.90113 -0.76823 140(v),178(g),158(g),170(g) 174(g),182(g),186(g),50(v) 59(v),77(v),86(v),190(g) 51(v),60(v),78(v),87(v) 69(v),189(g),113(r),96(g) 167(v),171(v),179(v),183(v) 95(g),104(r),122(r),131(r) 149(r),68(v),114(r),106(r) 124(r),134(r),152(r),141(v) 159(g) 25. CR ( 1) C 1 1.99899 -10.37707 170(g),134(v) 26. CR ( 1) C 2 1.99899 -10.37707 174(g),124(v) 27. CR ( 1) C 3 1.99899 -10.37707 178(g),114(v) 28. CR ( 1) C 4 1.99899 -10.37707 182(g),152(v) 29. CR ( 1) C 5 1.99899 -10.37707 186(g),106(v) 30. CR ( 1) C 6 1.99899 -10.37707 190(g),141(v) 31. CR ( 1) O 7 1.99966 -19.16274 86(v),186(v) 32. CR ( 1) O 8 1.99966 -19.16274 68(v),178(v) 33. CR ( 1) O 9 1.99966 -19.16274 59(v),174(v) 34. CR ( 1) O 10 1.99966 -19.16274 50(v),170(v) 35. CR ( 1) O 11 1.99966 -19.16274 95(v),190(v) 36. CR ( 1) O 12 1.99966 -19.16274 77(v),182(v) 37. CR ( 1)Mn 13 1.98514 -3.23161 158(g),50(v),59(v),68(v) 77(v),86(v),95(v),51(v) 60(v),69(v),78(v),87(v) 96(v),169(v),173(v),177(v) 181(v),185(v),189(v),104(r) 113(r),122(r),131(r),140(r) 149(r),106(r),114(r),124(r) 134(r),141(r),152(r),170(g) 174(g),178(g),182(g),186(g) 190(g) 38. CR ( 2)Mn 13 1.99647 -2.27447 177(v),189(v),167(v),171(v) 179(v),183(v) 39. CR ( 3)Mn 13 1.99647 -2.27447 173(v),185(v),168(v),175(v) 180(v),187(v) 40. CR ( 4)Mn 13 1.99647 -2.27447 169(v),181(v),172(v),176(v) 184(v),188(v) 41. LP ( 1) O 7 1.97890 -0.93164 86(v),186(v),158(r),51(r) 69(r),78(r),96(r),60(r) 113(r),131(r),140(r),149(r) 122(r),59(r),50(r),68(r) 77(r),95(r),87(v),104(g) 124(r),114(r),134(r),141(r) 152(r),170(r),178(r),182(r) 190(r) 42. LP ( 1) O 8 1.97890 -0.93164 68(v),178(v),158(r),51(r) 60(r),78(r),87(r),96(r) 104(r),122(r),131(r),149(r) 140(r),95(r),50(r),59(r) 77(r),86(r),69(v),113(g) 141(r),106(r),124(r),134(r) 152(r),170(r),174(r),182(r) 186(r) 43. LP ( 1) O 9 1.97890 -0.93164 59(v),174(v),158(r),51(r) 69(r),78(r),96(r),87(r) 113(r),131(r),140(r),149(r) 104(r),86(r),50(r),68(r) 77(r),95(r),60(v),122(g) 106(r),114(r),134(r),141(r) 152(r),170(r),178(r),182(r) 190(r) 44. LP ( 1) O 10 1.97890 -0.93164 50(v),170(v),158(r),60(r) 69(r),87(r),96(r),78(r) 104(r),113(r),122(r),140(r) 149(r),77(r),59(r),68(r) 86(r),95(r),51(v),131(g) 152(r),106(r),114(r),124(r) 141(r),174(r),178(r),186(r) 190(r) 45. LP ( 1) O 11 1.97890 -0.93164 95(v),190(v),158(r),51(r) 60(r),78(r),87(r),69(r) 104(r),122(r),131(r),149(r) 113(r),68(r),50(r),59(r) 77(r),86(r),96(v),140(g) 114(r),106(r),124(r),134(r) 152(r),170(r),174(r),182(r) 186(r) 46. LP ( 1) O 12 1.97890 -0.93164 77(v),182(v),158(r),60(r) 69(r),87(r),96(r),51(r) 104(r),113(r),122(r),140(r) 131(r),50(r),59(r),68(r) 86(r),95(r),78(v),149(g) 134(r),106(r),114(r),124(r) 141(r),174(r),178(r),186(r) 190(r) 47. LP ( 1)Mn 13 1.76241 -0.45597 171(v),175(v),183(v),187(v) 165(g),61(v),70(v),88(v) 97(v) 48. LP ( 2)Mn 13 1.76241 -0.45597 167(v),176(v),179(v),188(v) 166(g),53(v),71(v),80(v) 98(v) 49. LP ( 3)Mn 13 1.76241 -0.45597 168(v),172(v),180(v),184(v) 164(g),52(v),62(v),79(v) 89(v) 50. RY*( 1) C 1 0.01654 1.08803 51. RY*( 2) C 1 0.00177 2.66984 52. RY*( 3) C 1 0.00163 0.98079 53. RY*( 4) C 1 0.00163 0.98079 54. RY*( 5) C 1 0.00069 1.63354 55. RY*( 6) C 1 0.00069 1.63354 56. RY*( 7) C 1 0.00011 2.49297 57. RY*( 8) C 1 0.00003 1.56298 58. RY*( 9) C 1 0.00002 1.51221 59. RY*( 1) C 2 0.01654 1.08803 60. RY*( 2) C 2 0.00177 2.66984 61. RY*( 3) C 2 0.00163 0.98079 62. RY*( 4) C 2 0.00163 0.98079 63. RY*( 5) C 2 0.00069 1.63354 64. RY*( 6) C 2 0.00069 1.63354 65. RY*( 7) C 2 0.00011 2.49297 66. RY*( 8) C 2 0.00002 1.51221 67. RY*( 9) C 2 0.00003 1.56298 68. RY*( 1) C 3 0.01654 1.08803 69. RY*( 2) C 3 0.00177 2.66984 70. RY*( 3) C 3 0.00163 0.98079 71. RY*( 4) C 3 0.00163 0.98079 72. RY*( 5) C 3 0.00069 1.63354 73. RY*( 6) C 3 0.00069 1.63354 74. RY*( 7) C 3 0.00011 2.49297 75. RY*( 8) C 3 0.00002 1.51221 76. RY*( 9) C 3 0.00003 1.56298 77. RY*( 1) C 4 0.01654 1.08803 78. RY*( 2) C 4 0.00177 2.66984 79. RY*( 3) C 4 0.00163 0.98079 80. RY*( 4) C 4 0.00163 0.98079 81. RY*( 5) C 4 0.00069 1.63354 82. RY*( 6) C 4 0.00069 1.63354 83. RY*( 7) C 4 0.00011 2.49297 84. RY*( 8) C 4 0.00003 1.56298 85. RY*( 9) C 4 0.00002 1.51221 86. RY*( 1) C 5 0.01654 1.08803 87. RY*( 2) C 5 0.00177 2.66984 88. RY*( 3) C 5 0.00163 0.98079 89. RY*( 4) C 5 0.00163 0.98079 90. RY*( 5) C 5 0.00069 1.63354 91. RY*( 6) C 5 0.00069 1.63354 92. RY*( 7) C 5 0.00011 2.49297 93. RY*( 8) C 5 0.00002 1.51221 94. RY*( 9) C 5 0.00003 1.56298 95. RY*( 1) C 6 0.01654 1.08803 96. RY*( 2) C 6 0.00177 2.66984 97. RY*( 3) C 6 0.00163 0.98079 98. RY*( 4) C 6 0.00163 0.98079 99. RY*( 5) C 6 0.00069 1.63354 100. RY*( 6) C 6 0.00069 1.63354 101. RY*( 7) C 6 0.00011 2.49297 102. RY*( 8) C 6 0.00002 1.51221 103. RY*( 9) C 6 0.00003 1.56298 104. RY*( 1) O 7 0.00097 3.08388 105. RY*( 2) O 7 0.00010 0.85236 106. RY*( 3) O 7 0.00009 1.77202 107. RY*( 4) O 7 0.00010 0.85236 108. RY*( 5) O 7 0.00002 1.63104 109. RY*( 6) O 7 0.00002 1.63104 110. RY*( 7) O 7 0.00003 2.36160 111. RY*( 8) O 7 0.00000 1.53165 112. RY*( 9) O 7 0.00000 1.53214 113. RY*( 1) O 8 0.00097 3.08388 114. RY*( 2) O 8 0.00009 1.77202 115. RY*( 3) O 8 0.00010 0.85236 116. RY*( 4) O 8 0.00010 0.85236 117. RY*( 5) O 8 0.00002 1.63104 118. RY*( 6) O 8 0.00002 1.63104 119. RY*( 7) O 8 0.00003 2.36160 120. RY*( 8) O 8 0.00000 1.53165 121. RY*( 9) O 8 0.00000 1.53214 122. RY*( 1) O 9 0.00097 3.08388 123. RY*( 2) O 9 0.00010 0.85236 124. RY*( 3) O 9 0.00009 1.77202 125. RY*( 4) O 9 0.00010 0.85236 126. RY*( 5) O 9 0.00002 1.63104 127. RY*( 6) O 9 0.00002 1.63104 128. RY*( 7) O 9 0.00003 2.36160 129. RY*( 8) O 9 0.00000 1.53165 130. RY*( 9) O 9 0.00000 1.53214 131. RY*( 1) O 10 0.00097 3.08388 132. RY*( 2) O 10 0.00010 0.85236 133. RY*( 3) O 10 0.00010 0.85236 134. RY*( 4) O 10 0.00009 1.77202 135. RY*( 5) O 10 0.00002 1.63104 136. RY*( 6) O 10 0.00002 1.63104 137. RY*( 7) O 10 0.00003 2.36160 138. RY*( 8) O 10 0.00000 1.53214 139. RY*( 9) O 10 0.00000 1.53165 140. RY*( 1) O 11 0.00097 3.08388 141. RY*( 2) O 11 0.00009 1.77202 142. RY*( 3) O 11 0.00010 0.85236 143. RY*( 4) O 11 0.00010 0.85236 144. RY*( 5) O 11 0.00002 1.63104 145. RY*( 6) O 11 0.00002 1.63104 146. RY*( 7) O 11 0.00003 2.36160 147. RY*( 8) O 11 0.00000 1.53165 148. RY*( 9) O 11 0.00000 1.53214 149. RY*( 1) O 12 0.00097 3.08388 150. RY*( 2) O 12 0.00010 0.85236 151. RY*( 3) O 12 0.00010 0.85236 152. RY*( 4) O 12 0.00009 1.77202 153. RY*( 5) O 12 0.00002 1.63104 154. RY*( 6) O 12 0.00002 1.63104 155. RY*( 7) O 12 0.00003 2.36160 156. RY*( 8) O 12 0.00000 1.53214 157. RY*( 9) O 12 0.00000 1.53165 158. RY*( 1)Mn 13 0.00363 9.45001 159. RY*( 2)Mn 13 0.00256 1.15976 160. RY*( 3)Mn 13 0.00256 1.15976 161. RY*( 4)Mn 13 0.00096 0.34427 162. RY*( 5)Mn 13 0.00096 0.34427 163. RY*( 6)Mn 13 0.00096 0.34427 164. RY*( 7)Mn 13 0.00010 0.52933 165. RY*( 8)Mn 13 0.00010 0.52933 166. RY*( 9)Mn 13 0.00010 0.52933 167. BD*( 1) C 1 - O 10 0.07388 -0.17728 168. BD*( 2) C 1 - O 10 0.07388 -0.17728 169. BD*( 3) C 1 - O 10 0.00549 0.52309 170. BD*( 1) C 1 -Mn 13 0.07601 0.19193 171. BD*( 1) C 2 - O 9 0.07388 -0.17728 172. BD*( 2) C 2 - O 9 0.07388 -0.17728 173. BD*( 3) C 2 - O 9 0.00549 0.52309 174. BD*( 1) C 2 -Mn 13 0.07601 0.19193 175. BD*( 1) C 3 - O 8 0.07388 -0.17728 176. BD*( 2) C 3 - O 8 0.07388 -0.17728 177. BD*( 3) C 3 - O 8 0.00549 0.52309 178. BD*( 1) C 3 -Mn 13 0.07601 0.19193 179. BD*( 1) C 4 - O 12 0.07388 -0.17728 180. BD*( 2) C 4 - O 12 0.07388 -0.17728 181. BD*( 3) C 4 - O 12 0.00549 0.52309 182. BD*( 1) C 4 -Mn 13 0.07601 0.19193 183. BD*( 1) C 5 - O 7 0.07388 -0.17728 184. BD*( 2) C 5 - O 7 0.07388 -0.17728 185. BD*( 3) C 5 - O 7 0.00549 0.52309 186. BD*( 1) C 5 -Mn 13 0.07601 0.19193 187. BD*( 1) C 6 - O 11 0.07388 -0.17728 188. BD*( 2) C 6 - O 11 0.07388 -0.17728 189. BD*( 3) C 6 - O 11 0.00549 0.52309 190. BD*( 1) C 6 -Mn 13 0.07601 0.19193 ------------------------------- Total Lewis 106.46582 ( 98.5795%) Valence non-Lewis 1.37563 ( 1.2737%) Rydberg non-Lewis 0.15855 ( 0.1468%) ------------------------------- Total unit 1 108.00000 (100.0000%) Charge unit 1 1.00000 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1516 LenP2D= 6840. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 6 0.000000000 0.000000000 0.030186504 2 6 0.000000000 0.030186504 0.000000000 3 6 0.030186504 0.000000000 0.000000000 4 6 0.000000000 0.000000000 -0.030186504 5 6 0.000000000 -0.030186504 0.000000000 6 6 -0.030186504 0.000000000 0.000000000 7 8 0.000000000 0.032453827 0.000000000 8 8 -0.032453827 0.000000000 0.000000000 9 8 0.000000000 -0.032453827 0.000000000 10 8 0.000000000 0.000000000 -0.032453827 11 8 0.032453827 0.000000000 0.000000000 12 8 0.000000000 0.000000000 0.032453827 13 25 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.032453827 RMS 0.017384679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032453827 RMS 0.011269738 Search for a local minimum. Step number 1 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.03607 0.03607 0.03607 0.03607 0.03607 Eigenvalues --- 0.03607 0.03607 0.03607 0.03607 0.03607 Eigenvalues --- 0.03607 0.03607 0.09561 0.10738 0.11510 Eigenvalues --- 0.11857 0.12164 0.13525 0.14304 0.17519 Eigenvalues --- 0.17519 0.17519 0.17519 0.17519 0.17519 Eigenvalues --- 0.20154 0.22098 1.34978 1.34978 1.34978 Eigenvalues --- 1.34978 1.34978 1.34978 RFO step: Lambda=-4.83650180D-03 EMin= 3.60741958D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01339279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.14D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.17208 -0.03245 0.00000 -0.02396 -0.02396 2.14812 R2 3.61959 -0.00227 0.00000 -0.01259 -0.01259 3.60700 R3 2.17208 -0.03245 0.00000 -0.02396 -0.02396 2.14812 R4 3.61959 -0.00227 0.00000 -0.01259 -0.01259 3.60700 R5 2.17208 -0.03245 0.00000 -0.02396 -0.02396 2.14812 R6 3.61959 -0.00227 0.00000 -0.01259 -0.01259 3.60700 R7 2.17208 -0.03245 0.00000 -0.02396 -0.02396 2.14812 R8 3.61959 -0.00227 0.00000 -0.01259 -0.01259 3.60700 R9 2.17208 -0.03245 0.00000 -0.02396 -0.02396 2.14812 R10 3.61959 -0.00227 0.00000 -0.01259 -0.01259 3.60700 R11 2.17208 -0.03245 0.00000 -0.02396 -0.02396 2.14812 R12 3.61959 -0.00227 0.00000 -0.01259 -0.01259 3.60700 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D7 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.032454 0.000450 NO RMS Force 0.011270 0.000300 NO Maximum Displacement 0.036553 0.001800 NO RMS Displacement 0.013393 0.001200 NO Predicted change in Energy=-2.428881D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.908740 2 6 0 0.000000 1.908740 0.000000 3 6 0 1.908740 0.000000 0.000000 4 6 0 0.000000 0.000000 -1.908740 5 6 0 0.000000 -1.908740 0.000000 6 6 0 -1.908740 0.000000 0.000000 7 8 0 0.000000 -3.045478 0.000000 8 8 0 3.045478 0.000000 0.000000 9 8 0 0.000000 3.045478 0.000000 10 8 0 0.000000 0.000000 3.045478 11 8 0 -3.045478 0.000000 0.000000 12 8 0 0.000000 0.000000 -3.045478 13 25 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.699366 0.000000 3 C 2.699366 2.699366 0.000000 4 C 3.817480 2.699366 2.699366 0.000000 5 C 2.699366 3.817480 2.699366 2.699366 0.000000 6 C 2.699366 2.699366 3.817480 2.699366 2.699366 7 O 3.594193 4.954218 3.594193 3.594193 1.136738 8 O 3.594193 3.594193 1.136738 3.594193 3.594193 9 O 3.594193 1.136738 3.594193 3.594193 4.954218 10 O 1.136738 3.594193 3.594193 4.954218 3.594193 11 O 3.594193 3.594193 4.954218 3.594193 3.594193 12 O 4.954218 3.594193 3.594193 1.136738 3.594193 13 Mn 1.908740 1.908740 1.908740 1.908740 1.908740 6 7 8 9 10 6 C 0.000000 7 O 3.594193 0.000000 8 O 4.954218 4.306957 0.000000 9 O 3.594193 6.090956 4.306957 0.000000 10 O 3.594193 4.306957 4.306957 4.306957 0.000000 11 O 1.136738 4.306957 6.090956 4.306957 4.306957 12 O 3.594193 4.306957 4.306957 4.306957 6.090956 13 Mn 1.908740 3.045478 3.045478 3.045478 3.045478 11 12 13 11 O 0.000000 12 O 4.306957 0.000000 13 Mn 3.045478 3.045478 0.000000 Stoichiometry C6MnO6(1+) Framework group OH[O(Mn),3C4(OC.CO)] Deg. of freedom 2 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.908740 2 6 0 0.000000 1.908740 0.000000 3 6 0 1.908740 0.000000 0.000000 4 6 0 0.000000 0.000000 -1.908740 5 6 0 0.000000 -1.908740 0.000000 6 6 0 -1.908740 0.000000 0.000000 7 8 0 0.000000 -3.045478 0.000000 8 8 0 3.045478 0.000000 0.000000 9 8 0 0.000000 3.045478 0.000000 10 8 0 0.000000 0.000000 3.045478 11 8 0 -3.045478 0.000000 0.000000 12 8 0 0.000000 0.000000 -3.045478 13 25 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6578013 0.6578013 0.6578013 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 57 symmetry adapted cartesian basis functions of AG symmetry. There are 16 symmetry adapted cartesian basis functions of B1G symmetry. There are 16 symmetry adapted cartesian basis functions of B2G symmetry. There are 16 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 31 symmetry adapted cartesian basis functions of B1U symmetry. There are 31 symmetry adapted cartesian basis functions of B2U symmetry. There are 31 symmetry adapted cartesian basis functions of B3U symmetry. There are 49 symmetry adapted basis functions of AG symmetry. There are 16 symmetry adapted basis functions of B1G symmetry. There are 16 symmetry adapted basis functions of B2G symmetry. There are 16 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 29 symmetry adapted basis functions of B1U symmetry. There are 29 symmetry adapted basis functions of B2U symmetry. There are 29 symmetry adapted basis functions of B3U symmetry. 190 basis functions, 388 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 819.9589090305 Hartrees. NAtoms= 13 NActive= 13 NUniq= 3 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. 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1522 LenP2D= 6858. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 190 RedAO= T EigKep= 7.24D-03 NBF= 49 16 16 16 6 29 29 29 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 49 16 16 16 6 29 29 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\vg3217\Desktop\2ndyear_inorg_complab\Part 2\Mn_sym_opt_freq.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 (EG) (EG) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (EG) (EG) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) Virtual (A1G) (EG) (EG) (A1G) (EG) (EG) (EG) (EG) (A1G) (A1G) (EG) (EG) (A1G) (EG) (EG) (A2G) (A1G) (EG) (EG) (EG) (EG) (A1G) (EG) (EG) (EG) (EG) (A2G) (A1G) (A1G) (EG) (EG) (EG) (EG) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T1G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T1G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T1G) (A2U) (EU) (EU) (A2U) (EU) (EU) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) ExpMin= 2.10D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=185937873. 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. EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -783.715071213 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0730 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1522 LenP2D= 6858. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 6 0.000000000 0.000000000 0.002238225 2 6 0.000000000 0.002238225 0.000000000 3 6 0.002238225 0.000000000 0.000000000 4 6 0.000000000 0.000000000 -0.002238225 5 6 0.000000000 -0.002238225 0.000000000 6 6 -0.002238225 0.000000000 0.000000000 7 8 0.000000000 0.002455755 0.000000000 8 8 -0.002455755 0.000000000 0.000000000 9 8 0.000000000 -0.002455755 0.000000000 10 8 0.000000000 0.000000000 -0.002455755 11 8 0.002455755 0.000000000 0.000000000 12 8 0.000000000 0.000000000 0.002455755 13 25 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002455755 RMS 0.001303273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002455755 RMS 0.000854029 Search for a local minimum. Step number 2 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.64D-03 DEPred=-2.43D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.63D-02 DXNew= 5.0454D-01 1.9890D-01 Trust test= 1.08D+00 RLast= 6.63D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03607 0.03607 0.03607 0.03607 0.03607 Eigenvalues --- 0.03607 0.03607 0.03607 0.03607 0.03607 Eigenvalues --- 0.03607 0.03607 0.09561 0.10738 0.11510 Eigenvalues --- 0.11857 0.12164 0.13525 0.14304 0.17473 Eigenvalues --- 0.17519 0.17519 0.17519 0.17519 0.17519 Eigenvalues --- 0.20154 0.22098 1.25547 1.34978 1.34978 Eigenvalues --- 1.34978 1.34978 1.34978 RFO step: Lambda= 0.00000000D+00 EMin= 3.60741958D-02 Quartic linear search produced a step of 0.07900. Iteration 1 RMS(Cart)= 0.00107755 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.75D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.14812 -0.00246 -0.00189 0.00000 -0.00189 2.14623 R2 3.60700 -0.00022 -0.00099 -0.00005 -0.00104 3.60595 R3 2.14812 -0.00246 -0.00189 0.00000 -0.00189 2.14623 R4 3.60700 -0.00022 -0.00099 -0.00005 -0.00104 3.60595 R5 2.14812 -0.00246 -0.00189 0.00000 -0.00189 2.14623 R6 3.60700 -0.00022 -0.00099 -0.00005 -0.00104 3.60595 R7 2.14812 -0.00246 -0.00189 0.00000 -0.00189 2.14623 R8 3.60700 -0.00022 -0.00099 -0.00005 -0.00104 3.60595 R9 2.14812 -0.00246 -0.00189 0.00000 -0.00189 2.14623 R10 3.60700 -0.00022 -0.00099 -0.00005 -0.00104 3.60595 R11 2.14812 -0.00246 -0.00189 0.00000 -0.00189 2.14623 R12 3.60700 -0.00022 -0.00099 -0.00005 -0.00104 3.60595 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D7 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.002456 0.000450 NO RMS Force 0.000854 0.000300 NO Maximum Displacement 0.002931 0.001800 NO RMS Displacement 0.001078 0.001200 YES Predicted change in Energy=-1.525961D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.908189 2 6 0 0.000000 1.908189 0.000000 3 6 0 1.908189 0.000000 0.000000 4 6 0 0.000000 0.000000 -1.908189 5 6 0 0.000000 -1.908189 0.000000 6 6 0 -1.908189 0.000000 0.000000 7 8 0 0.000000 -3.043927 0.000000 8 8 0 3.043927 0.000000 0.000000 9 8 0 0.000000 3.043927 0.000000 10 8 0 0.000000 0.000000 3.043927 11 8 0 -3.043927 0.000000 0.000000 12 8 0 0.000000 0.000000 -3.043927 13 25 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.698587 0.000000 3 C 2.698587 2.698587 0.000000 4 C 3.816378 2.698587 2.698587 0.000000 5 C 2.698587 3.816378 2.698587 2.698587 0.000000 6 C 2.698587 2.698587 3.816378 2.698587 2.698587 7 O 3.592586 4.952116 3.592586 3.592586 1.135738 8 O 3.592586 3.592586 1.135738 3.592586 3.592586 9 O 3.592586 1.135738 3.592586 3.592586 4.952116 10 O 1.135738 3.592586 3.592586 4.952116 3.592586 11 O 3.592586 3.592586 4.952116 3.592586 3.592586 12 O 4.952116 3.592586 3.592586 1.135738 3.592586 13 Mn 1.908189 1.908189 1.908189 1.908189 1.908189 6 7 8 9 10 6 C 0.000000 7 O 3.592586 0.000000 8 O 4.952116 4.304763 0.000000 9 O 3.592586 6.087854 4.304763 0.000000 10 O 3.592586 4.304763 4.304763 4.304763 0.000000 11 O 1.135738 4.304763 6.087854 4.304763 4.304763 12 O 3.592586 4.304763 4.304763 4.304763 6.087854 13 Mn 1.908189 3.043927 3.043927 3.043927 3.043927 11 12 13 11 O 0.000000 12 O 4.304763 0.000000 13 Mn 3.043927 3.043927 0.000000 Stoichiometry C6MnO6(1+) Framework group OH[O(Mn),3C4(OC.CO)] Deg. of freedom 2 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.908189 2 6 0 0.000000 1.908189 0.000000 3 6 0 1.908189 0.000000 0.000000 4 6 0 0.000000 0.000000 -1.908189 5 6 0 0.000000 -1.908189 0.000000 6 6 0 -1.908189 0.000000 0.000000 7 8 0 0.000000 -3.043927 0.000000 8 8 0 3.043927 0.000000 0.000000 9 8 0 0.000000 3.043927 0.000000 10 8 0 0.000000 0.000000 3.043927 11 8 0 -3.043927 0.000000 0.000000 12 8 0 0.000000 0.000000 -3.043927 13 25 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6584057 0.6584057 0.6584057 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 57 symmetry adapted cartesian basis functions of AG symmetry. There are 16 symmetry adapted cartesian basis functions of B1G symmetry. There are 16 symmetry adapted cartesian basis functions of B2G symmetry. There are 16 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 31 symmetry adapted cartesian basis functions of B1U symmetry. There are 31 symmetry adapted cartesian basis functions of B2U symmetry. There are 31 symmetry adapted cartesian basis functions of B3U symmetry. There are 49 symmetry adapted basis functions of AG symmetry. There are 16 symmetry adapted basis functions of B1G symmetry. There are 16 symmetry adapted basis functions of B2G symmetry. There are 16 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 29 symmetry adapted basis functions of B1U symmetry. There are 29 symmetry adapted basis functions of B2U symmetry. There are 29 symmetry adapted basis functions of B3U symmetry. 190 basis functions, 388 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 820.3582234947 Hartrees. NAtoms= 13 NActive= 13 NUniq= 3 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. 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1522 LenP2D= 6858. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 190 RedAO= T EigKep= 7.22D-03 NBF= 49 16 16 16 6 29 29 29 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 49 16 16 16 6 29 29 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\vg3217\Desktop\2ndyear_inorg_complab\Part 2\Mn_sym_opt_freq.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 (EG) (EG) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (EG) (EG) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) Virtual (A1G) (EG) (EG) (A1G) (EG) (EG) (EG) (EG) (A1G) (A1G) (EG) (EG) (A1G) (EG) (EG) (A2G) (A1G) (EG) (EG) (EG) (EG) (A1G) (EG) (EG) (EG) (EG) (A2G) (A1G) (A1G) (EG) (EG) (EG) (EG) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T1G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T1G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T1G) (A2U) (EU) (EU) (A2U) (EU) (EU) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) Keep R1 ints in memory in symmetry-blocked form, NReq=185937873. 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. EnCoef did 4 forward-backward iterations SCF Done: E(RB3LYP) = -783.715085833 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0730 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1522 LenP2D= 6858. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 6 0.000000000 0.000000000 -0.000069893 2 6 0.000000000 -0.000069893 0.000000000 3 6 -0.000069893 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000069893 5 6 0.000000000 0.000069893 0.000000000 6 6 0.000069893 0.000000000 0.000000000 7 8 0.000000000 -0.000024471 0.000000000 8 8 0.000024471 0.000000000 0.000000000 9 8 0.000000000 0.000024471 0.000000000 10 8 0.000000000 0.000000000 0.000024471 11 8 -0.000024471 0.000000000 0.000000000 12 8 0.000000000 0.000000000 -0.000024471 13 25 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069893 RMS 0.000029046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045422 RMS 0.000017873 Search for a local minimum. Step number 3 out of a maximum of 60 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 DE= -1.46D-05 DEPred=-1.53D-05 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 5.28D-03 DXNew= 5.0454D-01 1.5855D-02 Trust test= 9.58D-01 RLast= 5.28D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.03607 0.03607 0.03607 0.03607 0.03607 Eigenvalues --- 0.03607 0.03607 0.03607 0.03607 0.03607 Eigenvalues --- 0.03607 0.03607 0.09561 0.10738 0.11510 Eigenvalues --- 0.11857 0.12164 0.13525 0.14304 0.17460 Eigenvalues --- 0.17519 0.17519 0.17519 0.17519 0.17519 Eigenvalues --- 0.20154 0.22098 1.31553 1.34978 1.34978 Eigenvalues --- 1.34978 1.34978 1.34978 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.26651057D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00022 -0.00022 Iteration 1 RMS(Cart)= 0.00012294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.68D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.14623 0.00002 0.00000 0.00002 0.00002 2.14625 R2 3.60595 -0.00005 0.00000 -0.00026 -0.00026 3.60570 R3 2.14623 0.00002 0.00000 0.00002 0.00002 2.14625 R4 3.60595 -0.00005 0.00000 -0.00026 -0.00026 3.60570 R5 2.14623 0.00002 0.00000 0.00002 0.00002 2.14625 R6 3.60595 -0.00005 0.00000 -0.00026 -0.00026 3.60570 R7 2.14623 0.00002 0.00000 0.00002 0.00002 2.14625 R8 3.60595 -0.00005 0.00000 -0.00026 -0.00026 3.60570 R9 2.14623 0.00002 0.00000 0.00002 0.00002 2.14625 R10 3.60595 -0.00005 0.00000 -0.00026 -0.00026 3.60570 R11 2.14623 0.00002 0.00000 0.00002 0.00002 2.14625 R12 3.60595 -0.00005 0.00000 -0.00026 -0.00026 3.60570 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D7 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000260 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy=-3.666364D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,10) 1.1357 -DE/DX = 0.0 ! ! R2 R(1,13) 1.9082 -DE/DX = 0.0 ! ! R3 R(2,9) 1.1357 -DE/DX = 0.0 ! ! R4 R(2,13) 1.9082 -DE/DX = 0.0 ! ! R5 R(3,8) 1.1357 -DE/DX = 0.0 ! ! R6 R(3,13) 1.9082 -DE/DX = 0.0 ! ! R7 R(4,12) 1.1357 -DE/DX = 0.0 ! ! R8 R(4,13) 1.9082 -DE/DX = 0.0 ! ! R9 R(5,7) 1.1357 -DE/DX = 0.0 ! ! R10 R(5,13) 1.9082 -DE/DX = 0.0 ! ! R11 R(6,11) 1.1357 -DE/DX = 0.0 ! ! R12 R(6,13) 1.9082 -DE/DX = 0.0 ! ! A1 A(1,13,2) 90.0 -DE/DX = 0.0 ! ! A2 A(1,13,3) 90.0 -DE/DX = 0.0 ! ! A3 A(1,13,5) 90.0 -DE/DX = 0.0 ! ! A4 A(1,13,6) 90.0 -DE/DX = 0.0 ! ! A5 A(2,13,3) 90.0 -DE/DX = 0.0 ! ! A6 A(2,13,4) 90.0 -DE/DX = 0.0 ! ! A7 A(2,13,6) 90.0 -DE/DX = 0.0 ! ! A8 A(3,13,4) 90.0 -DE/DX = 0.0 ! ! A9 A(3,13,5) 90.0 -DE/DX = 0.0 ! ! A10 A(4,13,5) 90.0 -DE/DX = 0.0 ! ! A11 A(4,13,6) 90.0 -DE/DX = 0.0 ! ! A12 A(5,13,6) 90.0 -DE/DX = 0.0 ! ! A13 L(10,1,13,7,-1) 180.0 -DE/DX = 0.0 ! ! A14 L(9,2,13,8,-1) 180.0 -DE/DX = 0.0 ! ! A15 L(8,3,13,7,-1) 180.0 -DE/DX = 0.0 ! ! A16 L(12,4,13,7,-1) 180.0 -DE/DX = 0.0 ! ! A17 L(7,5,13,8,-1) 180.0 -DE/DX = 0.0 ! ! A18 L(11,6,13,7,-1) 180.0 -DE/DX = 0.0 ! ! A19 L(1,13,4,2,-1) 180.0 -DE/DX = 0.0 ! ! A20 L(2,13,5,1,-1) 180.0 -DE/DX = 0.0 ! ! A21 L(3,13,6,1,-1) 180.0 -DE/DX = 0.0 ! ! A22 L(10,1,13,7,-2) 180.0 -DE/DX = 0.0 ! ! A23 L(9,2,13,8,-2) 180.0 -DE/DX = 0.0 ! ! A24 L(8,3,13,7,-2) 180.0 -DE/DX = 0.0 ! ! A25 L(12,4,13,7,-2) 180.0 -DE/DX = 0.0 ! ! A26 L(7,5,13,8,-2) 180.0 -DE/DX = 0.0 ! ! A27 L(11,6,13,7,-2) 180.0 -DE/DX = 0.0 ! ! A28 L(1,13,4,2,-2) 180.0 -DE/DX = 0.0 ! ! A29 L(2,13,5,1,-2) 180.0 -DE/DX = 0.0 ! ! A30 L(3,13,6,1,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(1,13,3,2) -90.0 -DE/DX = 0.0 ! ! D2 D(1,13,6,2) 90.0 -DE/DX = 0.0 ! ! D3 D(1,13,5,3) -90.0 -DE/DX = 0.0 ! ! D4 D(1,13,6,5) -90.0 -DE/DX = 0.0 ! ! D5 D(2,13,4,3) 90.0 -DE/DX = 0.0 ! ! D6 D(2,13,6,4) 90.0 -DE/DX = 0.0 ! ! D7 D(3,13,5,4) -90.0 -DE/DX = 0.0 ! ! D8 D(4,13,6,5) 90.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.908189 2 6 0 0.000000 1.908189 0.000000 3 6 0 1.908189 0.000000 0.000000 4 6 0 0.000000 0.000000 -1.908189 5 6 0 0.000000 -1.908189 0.000000 6 6 0 -1.908189 0.000000 0.000000 7 8 0 0.000000 -3.043927 0.000000 8 8 0 3.043927 0.000000 0.000000 9 8 0 0.000000 3.043927 0.000000 10 8 0 0.000000 0.000000 3.043927 11 8 0 -3.043927 0.000000 0.000000 12 8 0 0.000000 0.000000 -3.043927 13 25 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.698587 0.000000 3 C 2.698587 2.698587 0.000000 4 C 3.816378 2.698587 2.698587 0.000000 5 C 2.698587 3.816378 2.698587 2.698587 0.000000 6 C 2.698587 2.698587 3.816378 2.698587 2.698587 7 O 3.592586 4.952116 3.592586 3.592586 1.135738 8 O 3.592586 3.592586 1.135738 3.592586 3.592586 9 O 3.592586 1.135738 3.592586 3.592586 4.952116 10 O 1.135738 3.592586 3.592586 4.952116 3.592586 11 O 3.592586 3.592586 4.952116 3.592586 3.592586 12 O 4.952116 3.592586 3.592586 1.135738 3.592586 13 Mn 1.908189 1.908189 1.908189 1.908189 1.908189 6 7 8 9 10 6 C 0.000000 7 O 3.592586 0.000000 8 O 4.952116 4.304763 0.000000 9 O 3.592586 6.087854 4.304763 0.000000 10 O 3.592586 4.304763 4.304763 4.304763 0.000000 11 O 1.135738 4.304763 6.087854 4.304763 4.304763 12 O 3.592586 4.304763 4.304763 4.304763 6.087854 13 Mn 1.908189 3.043927 3.043927 3.043927 3.043927 11 12 13 11 O 0.000000 12 O 4.304763 0.000000 13 Mn 3.043927 3.043927 0.000000 Stoichiometry C6MnO6(1+) Framework group OH[O(Mn),3C4(OC.CO)] Deg. of freedom 2 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.908189 2 6 0 0.000000 1.908189 0.000000 3 6 0 1.908189 0.000000 0.000000 4 6 0 0.000000 0.000000 -1.908189 5 6 0 0.000000 -1.908189 0.000000 6 6 0 -1.908189 0.000000 0.000000 7 8 0 0.000000 -3.043927 0.000000 8 8 0 3.043927 0.000000 0.000000 9 8 0 0.000000 3.043927 0.000000 10 8 0 0.000000 0.000000 3.043927 11 8 0 -3.043927 0.000000 0.000000 12 8 0 0.000000 0.000000 -3.043927 13 25 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6584057 0.6584057 0.6584057 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (EG) (EG) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (EG) (EG) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) Virtual (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (EG) (EG) (T1G) (T1G) (T1G) (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (A1G) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (EG) (EG) (A1G) (A2U) (EU) (EU) (T2G) (T2G) (T2G) (A2G) (T2U) (T2U) (T2U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (EG) (EG) (A2U) (EU) (EU) (A2G) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -19.43953 -19.43953 -19.43946 -19.43946 -19.43946 Alpha occ. eigenvalues -- -19.43943 -10.51086 -10.51086 -10.51085 -10.51085 Alpha occ. eigenvalues -- -10.51085 -10.51080 -3.37938 -2.30295 -2.30295 Alpha occ. eigenvalues -- -2.30295 -1.34560 -1.34460 -1.34460 -1.34460 Alpha occ. eigenvalues -- -1.34425 -1.34425 -0.81170 -0.75636 -0.75636 Alpha occ. eigenvalues -- -0.75636 -0.75148 -0.75148 -0.69528 -0.67132 Alpha occ. eigenvalues -- -0.67132 -0.67132 -0.66947 -0.66947 -0.66947 Alpha occ. eigenvalues -- -0.65105 -0.65105 -0.65105 -0.64532 -0.64532 Alpha occ. eigenvalues -- -0.64423 -0.64423 -0.64423 -0.60997 -0.60997 Alpha occ. eigenvalues -- -0.60997 -0.47684 -0.47684 -0.47684 Alpha virt. eigenvalues -- -0.23069 -0.23069 -0.23069 -0.22283 -0.22283 Alpha virt. eigenvalues -- -0.22283 -0.20919 -0.20919 -0.20919 -0.20296 Alpha virt. eigenvalues -- -0.20296 -0.15896 -0.15896 -0.15896 -0.12675 Alpha virt. eigenvalues -- -0.10500 -0.10500 -0.10500 0.06316 0.06316 Alpha virt. eigenvalues -- 0.06316 0.16320 0.16320 0.18293 0.24584 Alpha virt. eigenvalues -- 0.24584 0.24584 0.27838 0.27838 0.27838 Alpha virt. eigenvalues -- 0.40342 0.40342 0.40342 0.46489 0.47107 Alpha virt. eigenvalues -- 0.47107 0.50187 0.50187 0.50187 0.51435 Alpha virt. eigenvalues -- 0.51435 0.51435 0.54536 0.54536 0.54536 Alpha virt. eigenvalues -- 0.62906 0.62907 0.62907 0.62907 0.64277 Alpha virt. eigenvalues -- 0.64277 0.70008 0.70008 0.70008 0.76460 Alpha virt. eigenvalues -- 0.79452 0.79452 0.79452 0.81313 0.81313 Alpha virt. eigenvalues -- 0.81313 0.83717 0.83717 0.86526 0.86526 Alpha virt. eigenvalues -- 0.86526 0.92640 0.92640 0.92640 0.96205 Alpha virt. eigenvalues -- 0.96205 0.96205 1.27082 1.27082 1.27607 Alpha virt. eigenvalues -- 1.27686 1.28413 1.28413 1.28521 1.28521 Alpha virt. eigenvalues -- 1.28521 1.29223 1.32243 1.32243 1.32243 Alpha virt. eigenvalues -- 1.32762 1.32762 1.32762 1.36582 1.36582 Alpha virt. eigenvalues -- 1.36582 1.38985 1.38985 1.40726 1.40726 Alpha virt. eigenvalues -- 1.40726 1.59620 1.59620 1.59620 1.62212 Alpha virt. eigenvalues -- 1.62212 1.62212 1.62928 1.62928 1.74763 Alpha virt. eigenvalues -- 1.75456 1.75456 1.76285 1.77636 1.77636 Alpha virt. eigenvalues -- 1.77636 1.77916 1.77916 1.77916 1.87210 Alpha virt. eigenvalues -- 1.87210 2.24833 2.24833 2.24833 2.32702 Alpha virt. eigenvalues -- 2.40462 2.40462 2.40462 2.41657 2.41657 Alpha virt. eigenvalues -- 2.41657 2.43438 2.43438 2.43438 2.55398 Alpha virt. eigenvalues -- 2.55398 2.55398 2.67152 2.67152 2.84898 Alpha virt. eigenvalues -- 2.87402 2.87402 2.87402 2.92694 2.92694 Alpha virt. eigenvalues -- 43.19248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.726226 -0.003481 -0.003481 -0.020369 -0.003481 -0.003481 2 C -0.003481 4.726226 -0.003481 -0.003481 -0.020369 -0.003481 3 C -0.003481 -0.003481 4.726226 -0.003481 -0.003481 -0.020369 4 C -0.020369 -0.003481 -0.003481 4.726226 -0.003481 -0.003481 5 C -0.003481 -0.020369 -0.003481 -0.003481 4.726226 -0.003481 6 C -0.003481 -0.003481 -0.020369 -0.003481 -0.003481 4.726226 7 O -0.001140 0.000009 -0.001140 -0.001140 0.656557 -0.001140 8 O -0.001140 -0.001140 0.656557 -0.001140 -0.001140 0.000009 9 O -0.001140 0.656557 -0.001140 -0.001140 0.000009 -0.001140 10 O 0.656557 -0.001140 -0.001140 0.000009 -0.001140 -0.001140 11 O -0.001140 -0.001140 0.000009 -0.001140 -0.001140 0.656557 12 O 0.000009 -0.001140 -0.001140 0.656557 -0.001140 -0.001140 13 Mn 0.247471 0.247471 0.247471 0.247471 0.247471 0.247471 7 8 9 10 11 12 1 C -0.001140 -0.001140 -0.001140 0.656557 -0.001140 0.000009 2 C 0.000009 -0.001140 0.656557 -0.001140 -0.001140 -0.001140 3 C -0.001140 0.656557 -0.001140 -0.001140 0.000009 -0.001140 4 C -0.001140 -0.001140 -0.001140 0.000009 -0.001140 0.656557 5 C 0.656557 -0.001140 0.000009 -0.001140 -0.001140 -0.001140 6 C -0.001140 0.000009 -0.001140 -0.001140 0.656557 -0.001140 7 O 7.490880 0.000012 0.000000 0.000012 0.000012 0.000012 8 O 0.000012 7.490880 0.000012 0.000012 0.000000 0.000012 9 O 0.000000 0.000012 7.490880 0.000012 0.000012 0.000012 10 O 0.000012 0.000012 0.000012 7.490880 0.000012 0.000000 11 O 0.000012 0.000000 0.000012 0.000012 7.490880 0.000012 12 O 0.000012 0.000012 0.000012 0.000000 0.000012 7.490880 13 Mn 0.009231 0.009231 0.009231 0.009231 0.009231 0.009231 13 1 C 0.247471 2 C 0.247471 3 C 0.247471 4 C 0.247471 5 C 0.247471 6 C 0.247471 7 O 0.009231 8 O 0.009231 9 O 0.009231 10 O 0.009231 11 O 0.009231 12 O 0.009231 13 Mn 13.998349 Mulliken charges: 1 1 C 0.408592 2 C 0.408592 3 C 0.408592 4 C 0.408592 5 C 0.408592 6 C 0.408592 7 O -0.152165 8 O -0.152165 9 O -0.152165 10 O -0.152165 11 O -0.152165 12 O -0.152165 13 Mn -0.538562 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.408592 2 C 0.408592 3 C 0.408592 4 C 0.408592 5 C 0.408592 6 C 0.408592 7 O -0.152165 8 O -0.152165 9 O -0.152165 10 O -0.152165 11 O -0.152165 12 O -0.152165 13 Mn -0.538562 Electronic spatial extent (au): = 2206.2546 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.2255 YY= -67.2255 ZZ= -67.2255 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -832.4822 YYYY= -832.4822 ZZZZ= -832.4822 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -266.7331 XXZZ= -266.7331 YYZZ= -266.7331 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.203582234947D+02 E-N=-3.451965823579D+03 KE= 7.304297895751D+02 Symmetry AG KE= 3.203731239890D+02 Symmetry B1G KE= 1.699989033329D+01 Symmetry B2G KE= 1.699989033329D+01 Symmetry B3G KE= 1.699989033329D+01 Symmetry AU KE= 9.795589258125D-33 Symmetry B1U KE= 1.196856648621D+02 Symmetry B2U KE= 1.196856648621D+02 Symmetry B3U KE= 1.196856648621D+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 Analyzing the SCF density Job title: Title Card Required Storage needed: 109114 in NPA, 145161 in NBO ( 805305341 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99898 -10.36958 2 C 1 S Val( 2S) 1.11947 -0.48889 3 C 1 S Ryd( 3S) 0.01796 1.65043 4 C 1 px Val( 2p) 0.59193 -0.30990 5 C 1 px Ryd( 3p) 0.00133 0.47278 6 C 1 py Val( 2p) 0.59193 -0.30990 7 C 1 py Ryd( 3p) 0.00133 0.47278 8 C 1 pz Val( 2p) 0.81679 -0.16506 9 C 1 pz Ryd( 3p) 0.02104 2.35070 10 C 1 dxy Ryd( 3d) 0.00002 1.51819 11 C 1 dxz Ryd( 3d) 0.00200 2.16896 12 C 1 dyz Ryd( 3d) 0.00200 2.16896 13 C 1 dx2y2 Ryd( 3d) 0.00003 1.57103 14 C 1 dz2 Ryd( 3d) 0.00118 2.53547 15 C 2 S Cor( 1S) 1.99898 -10.36958 16 C 2 S Val( 2S) 1.11947 -0.48889 17 C 2 S Ryd( 3S) 0.01796 1.65043 18 C 2 px Val( 2p) 0.59193 -0.30990 19 C 2 px Ryd( 3p) 0.00133 0.47278 20 C 2 py Val( 2p) 0.81679 -0.16506 21 C 2 py Ryd( 3p) 0.02104 2.35070 22 C 2 pz Val( 2p) 0.59193 -0.30990 23 C 2 pz Ryd( 3p) 0.00133 0.47278 24 C 2 dxy Ryd( 3d) 0.00200 2.16896 25 C 2 dxz Ryd( 3d) 0.00002 1.51819 26 C 2 dyz Ryd( 3d) 0.00200 2.16896 27 C 2 dx2y2 Ryd( 3d) 0.00090 2.29436 28 C 2 dz2 Ryd( 3d) 0.00032 1.81214 29 C 3 S Cor( 1S) 1.99898 -10.36958 30 C 3 S Val( 2S) 1.11947 -0.48889 31 C 3 S Ryd( 3S) 0.01796 1.65043 32 C 3 px Val( 2p) 0.81679 -0.16506 33 C 3 px Ryd( 3p) 0.02104 2.35070 34 C 3 py Val( 2p) 0.59193 -0.30990 35 C 3 py Ryd( 3p) 0.00133 0.47278 36 C 3 pz Val( 2p) 0.59193 -0.30990 37 C 3 pz Ryd( 3p) 0.00133 0.47278 38 C 3 dxy Ryd( 3d) 0.00200 2.16896 39 C 3 dxz Ryd( 3d) 0.00200 2.16896 40 C 3 dyz Ryd( 3d) 0.00002 1.51819 41 C 3 dx2y2 Ryd( 3d) 0.00090 2.29436 42 C 3 dz2 Ryd( 3d) 0.00032 1.81214 43 C 4 S Cor( 1S) 1.99898 -10.36958 44 C 4 S Val( 2S) 1.11947 -0.48889 45 C 4 S Ryd( 3S) 0.01796 1.65043 46 C 4 px Val( 2p) 0.59193 -0.30990 47 C 4 px Ryd( 3p) 0.00133 0.47278 48 C 4 py Val( 2p) 0.59193 -0.30990 49 C 4 py Ryd( 3p) 0.00133 0.47278 50 C 4 pz Val( 2p) 0.81679 -0.16506 51 C 4 pz Ryd( 3p) 0.02104 2.35070 52 C 4 dxy Ryd( 3d) 0.00002 1.51819 53 C 4 dxz Ryd( 3d) 0.00200 2.16896 54 C 4 dyz Ryd( 3d) 0.00200 2.16896 55 C 4 dx2y2 Ryd( 3d) 0.00003 1.57103 56 C 4 dz2 Ryd( 3d) 0.00118 2.53547 57 C 5 S Cor( 1S) 1.99898 -10.36958 58 C 5 S Val( 2S) 1.11947 -0.48889 59 C 5 S Ryd( 3S) 0.01796 1.65043 60 C 5 px Val( 2p) 0.59193 -0.30990 61 C 5 px Ryd( 3p) 0.00133 0.47278 62 C 5 py Val( 2p) 0.81679 -0.16506 63 C 5 py Ryd( 3p) 0.02104 2.35070 64 C 5 pz Val( 2p) 0.59193 -0.30990 65 C 5 pz Ryd( 3p) 0.00133 0.47278 66 C 5 dxy Ryd( 3d) 0.00200 2.16896 67 C 5 dxz Ryd( 3d) 0.00002 1.51819 68 C 5 dyz Ryd( 3d) 0.00200 2.16896 69 C 5 dx2y2 Ryd( 3d) 0.00090 2.29436 70 C 5 dz2 Ryd( 3d) 0.00032 1.81214 71 C 6 S Cor( 1S) 1.99898 -10.36958 72 C 6 S Val( 2S) 1.11947 -0.48889 73 C 6 S Ryd( 3S) 0.01796 1.65043 74 C 6 px Val( 2p) 0.81679 -0.16506 75 C 6 px Ryd( 3p) 0.02104 2.35070 76 C 6 py Val( 2p) 0.59193 -0.30990 77 C 6 py Ryd( 3p) 0.00133 0.47278 78 C 6 pz Val( 2p) 0.59193 -0.30990 79 C 6 pz Ryd( 3p) 0.00133 0.47278 80 C 6 dxy Ryd( 3d) 0.00200 2.16896 81 C 6 dxz Ryd( 3d) 0.00200 2.16896 82 C 6 dyz Ryd( 3d) 0.00002 1.51819 83 C 6 dx2y2 Ryd( 3d) 0.00090 2.29436 84 C 6 dz2 Ryd( 3d) 0.00032 1.81214 85 O 7 S Cor( 1S) 1.99965 -19.15319 86 O 7 S Val( 2S) 1.69695 -1.17307 87 O 7 S Ryd( 3S) 0.00138 4.07770 88 O 7 px Val( 2p) 1.47178 -0.51406 89 O 7 px Ryd( 3p) 0.00010 0.83122 90 O 7 py Val( 2p) 1.66175 -0.60031 91 O 7 py Ryd( 3p) 0.00033 0.80240 92 O 7 pz Val( 2p) 1.47178 -0.51406 93 O 7 pz Ryd( 3p) 0.00010 0.83122 94 O 7 dxy Ryd( 3d) 0.00656 1.65810 95 O 7 dxz Ryd( 3d) 0.00000 1.52903 96 O 7 dyz Ryd( 3d) 0.00656 1.65810 97 O 7 dx2y2 Ryd( 3d) 0.00676 2.15621 98 O 7 dz2 Ryd( 3d) 0.00225 1.73847 99 O 8 S Cor( 1S) 1.99965 -19.15319 100 O 8 S Val( 2S) 1.69695 -1.17307 101 O 8 S Ryd( 3S) 0.00138 4.07770 102 O 8 px Val( 2p) 1.66175 -0.60031 103 O 8 px Ryd( 3p) 0.00033 0.80240 104 O 8 py Val( 2p) 1.47178 -0.51406 105 O 8 py Ryd( 3p) 0.00010 0.83122 106 O 8 pz Val( 2p) 1.47178 -0.51406 107 O 8 pz Ryd( 3p) 0.00010 0.83122 108 O 8 dxy Ryd( 3d) 0.00656 1.65810 109 O 8 dxz Ryd( 3d) 0.00656 1.65810 110 O 8 dyz Ryd( 3d) 0.00000 1.52903 111 O 8 dx2y2 Ryd( 3d) 0.00676 2.15621 112 O 8 dz2 Ryd( 3d) 0.00225 1.73847 113 O 9 S Cor( 1S) 1.99965 -19.15319 114 O 9 S Val( 2S) 1.69695 -1.17307 115 O 9 S Ryd( 3S) 0.00138 4.07770 116 O 9 px Val( 2p) 1.47178 -0.51406 117 O 9 px Ryd( 3p) 0.00010 0.83122 118 O 9 py Val( 2p) 1.66175 -0.60031 119 O 9 py Ryd( 3p) 0.00033 0.80240 120 O 9 pz Val( 2p) 1.47178 -0.51406 121 O 9 pz Ryd( 3p) 0.00010 0.83122 122 O 9 dxy Ryd( 3d) 0.00656 1.65810 123 O 9 dxz Ryd( 3d) 0.00000 1.52903 124 O 9 dyz Ryd( 3d) 0.00656 1.65810 125 O 9 dx2y2 Ryd( 3d) 0.00676 2.15621 126 O 9 dz2 Ryd( 3d) 0.00225 1.73847 127 O 10 S Cor( 1S) 1.99965 -19.15319 128 O 10 S Val( 2S) 1.69695 -1.17307 129 O 10 S Ryd( 3S) 0.00138 4.07770 130 O 10 px Val( 2p) 1.47178 -0.51406 131 O 10 px Ryd( 3p) 0.00010 0.83122 132 O 10 py Val( 2p) 1.47178 -0.51406 133 O 10 py Ryd( 3p) 0.00010 0.83122 134 O 10 pz Val( 2p) 1.66175 -0.60031 135 O 10 pz Ryd( 3p) 0.00033 0.80240 136 O 10 dxy Ryd( 3d) 0.00000 1.52903 137 O 10 dxz Ryd( 3d) 0.00656 1.65810 138 O 10 dyz Ryd( 3d) 0.00656 1.65810 139 O 10 dx2y2 Ryd( 3d) 0.00000 1.52960 140 O 10 dz2 Ryd( 3d) 0.00901 2.36508 141 O 11 S Cor( 1S) 1.99965 -19.15319 142 O 11 S Val( 2S) 1.69695 -1.17307 143 O 11 S Ryd( 3S) 0.00138 4.07770 144 O 11 px Val( 2p) 1.66175 -0.60031 145 O 11 px Ryd( 3p) 0.00033 0.80240 146 O 11 py Val( 2p) 1.47178 -0.51406 147 O 11 py Ryd( 3p) 0.00010 0.83122 148 O 11 pz Val( 2p) 1.47178 -0.51406 149 O 11 pz Ryd( 3p) 0.00010 0.83122 150 O 11 dxy Ryd( 3d) 0.00656 1.65810 151 O 11 dxz Ryd( 3d) 0.00656 1.65810 152 O 11 dyz Ryd( 3d) 0.00000 1.52903 153 O 11 dx2y2 Ryd( 3d) 0.00676 2.15621 154 O 11 dz2 Ryd( 3d) 0.00225 1.73847 155 O 12 S Cor( 1S) 1.99965 -19.15319 156 O 12 S Val( 2S) 1.69695 -1.17307 157 O 12 S Ryd( 3S) 0.00138 4.07770 158 O 12 px Val( 2p) 1.47178 -0.51406 159 O 12 px Ryd( 3p) 0.00010 0.83122 160 O 12 py Val( 2p) 1.47178 -0.51406 161 O 12 py Ryd( 3p) 0.00010 0.83122 162 O 12 pz Val( 2p) 1.66175 -0.60031 163 O 12 pz Ryd( 3p) 0.00033 0.80240 164 O 12 dxy Ryd( 3d) 0.00000 1.52903 165 O 12 dxz Ryd( 3d) 0.00656 1.65810 166 O 12 dyz Ryd( 3d) 0.00656 1.65810 167 O 12 dx2y2 Ryd( 3d) 0.00000 1.52960 168 O 12 dz2 Ryd( 3d) 0.00901 2.36508 169 Mn 13 S Cor( 3S) 1.98515 -3.22321 170 Mn 13 S Val( 4S) 0.49517 0.72638 171 Mn 13 S Ryd( 5S) 0.00375 9.56441 172 Mn 13 px Cor( 3p) 1.99651 -2.27024 173 Mn 13 px Val( 4p) 0.35570 -0.03204 174 Mn 13 px Ryd( 5p) 0.00092 0.35144 175 Mn 13 py Cor( 3p) 1.99651 -2.27024 176 Mn 13 py Val( 4p) 0.35570 -0.03204 177 Mn 13 py Ryd( 5p) 0.00092 0.35144 178 Mn 13 pz Cor( 3p) 1.99651 -2.27024 179 Mn 13 pz Val( 4p) 0.35570 -0.03204 180 Mn 13 pz Ryd( 5p) 0.00092 0.35144 181 Mn 13 dxy Val( 3d) 1.76048 -0.44850 182 Mn 13 dxy Ryd( 4d) 0.00299 0.53068 183 Mn 13 dxz Val( 3d) 1.76048 -0.44850 184 Mn 13 dxz Ryd( 4d) 0.00299 0.53068 185 Mn 13 dyz Val( 3d) 1.76048 -0.44850 186 Mn 13 dyz Ryd( 4d) 0.00299 0.53068 187 Mn 13 dx2y2 Val( 3d) 1.09392 -0.46302 188 Mn 13 dx2y2 Ryd( 4d) 0.01326 1.17820 189 Mn 13 dz2 Val( 3d) 1.09392 -0.46302 190 Mn 13 dz2 Ryd( 4d) 0.01326 1.17820 [ 10 electrons found in the effective core potential] WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 4 low occupancy (<1.9990e) core orbitals found on Mn 13 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.83400 1.99898 3.12013 0.04690 5.16600 C 2 0.83400 1.99898 3.12013 0.04690 5.16600 C 3 0.83400 1.99898 3.12013 0.04690 5.16600 C 4 0.83400 1.99898 3.12013 0.04690 5.16600 C 5 0.83400 1.99898 3.12013 0.04690 5.16600 C 6 0.83400 1.99898 3.12013 0.04690 5.16600 O 7 -0.32596 1.99965 6.30227 0.02404 8.32596 O 8 -0.32596 1.99965 6.30227 0.02404 8.32596 O 9 -0.32596 1.99965 6.30227 0.02404 8.32596 O 10 -0.32596 1.99965 6.30227 0.02404 8.32596 O 11 -0.32596 1.99965 6.30227 0.02404 8.32596 O 12 -0.32596 1.99965 6.30227 0.02404 8.32596 Mn 13 -2.04825 17.97469 9.03155 0.04202 27.04825 ======================================================================= * Total * 1.00000 41.96646 65.56592 0.46762 108.00000 Natural Population -------------------------------------------------------- Effective Core 10.00000 Core 31.96646 ( 99.8952% of 32) Valence 65.56592 ( 99.3423% of 66) Natural Minimal Basis 107.53238 ( 99.5670% of 108) Natural Rydberg Basis 0.46762 ( 0.4330% of 108) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 2.00)3S( 0.02)3p( 0.02)3d( 0.01) C 2 [core]2S( 1.12)2p( 2.00)3S( 0.02)3p( 0.02)3d( 0.01) C 3 [core]2S( 1.12)2p( 2.00)3S( 0.02)3p( 0.02)3d( 0.01) C 4 [core]2S( 1.12)2p( 2.00)3S( 0.02)3p( 0.02)3d( 0.01) C 5 [core]2S( 1.12)2p( 2.00)3S( 0.02)3p( 0.02)3d( 0.01) C 6 [core]2S( 1.12)2p( 2.00)3S( 0.02)3p( 0.02)3d( 0.01) O 7 [core]2S( 1.70)2p( 4.61)3d( 0.02) O 8 [core]2S( 1.70)2p( 4.61)3d( 0.02) O 9 [core]2S( 1.70)2p( 4.61)3d( 0.02) O 10 [core]2S( 1.70)2p( 4.61)3d( 0.02) O 11 [core]2S( 1.70)2p( 4.61)3d( 0.02) O 12 [core]2S( 1.70)2p( 4.61)3d( 0.02) Mn 13 [core]4S( 0.50)3d( 7.47)4p( 1.07)4d( 0.04) 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) 1.90 106.45992 1.54008 16 24 0 9 9 0 0.07 2(2) 1.90 106.45992 1.54008 16 24 0 9 9 0 0.07 3(1) 1.80 105.08988 2.91012 16 24 0 9 3 3 1.33 4(2) 1.80 105.08988 2.91012 16 24 0 9 3 3 1.33 5(1) 1.70 106.45992 1.54008 16 24 0 9 0 0 0.07 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 4 low occupancy (<1.9990e) core orbitals found on Mn 13 -------------------------------------------------------- Effective Core 10.00000 Core 31.96645 ( 99.895% of 32) Valence Lewis 64.49347 ( 97.717% of 66) ================== ============================ Total Lewis 106.45992 ( 98.574% of 108) ----------------------------------------------------- Valence non-Lewis 1.37755 ( 1.276% of 108) Rydberg non-Lewis 0.16253 ( 0.150% of 108) ================== ============================ Total non-Lewis 1.54008 ( 1.426% of 108) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99732) BD ( 1) C 1 - O 10 ( 26.98%) 0.5195* C 1 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.9984 -0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0553 0.0000 0.0000 0.0000 ( 73.02%) 0.8545* O 10 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.9978 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0668 0.0000 0.0000 0.0000 2. (1.99732) BD ( 2) C 1 - O 10 ( 26.98%) 0.5195* C 1 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0065 0.0000 0.0000 0.0000 0.0000 0.0553 0.0000 0.0000 ( 73.02%) 0.8545* O 10 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.0668 0.0000 0.0000 3. (1.99429) BD ( 3) C 1 - O 10 ( 30.40%) 0.5513* C 1 s( 34.84%)p 1.87( 64.98%)d 0.01( 0.18%) -0.0005 0.5740 0.1378 0.0000 0.0000 0.0000 0.0000 0.8015 0.0856 0.0000 0.0000 0.0000 0.0000 0.0424 ( 69.60%) 0.8343* O 10 s( 47.64%)p 1.09( 51.88%)d 0.01( 0.48%) 0.0000 0.6900 0.0171 0.0000 0.0000 0.0000 0.0000 -0.7203 0.0053 0.0000 0.0000 0.0000 0.0000 0.0692 4. (1.89967) BD ( 1) C 1 -Mn 13 ( 69.73%) 0.8350* C 1 s( 66.45%)p 0.50( 33.55%)d 0.00( 0.00%) 0.0007 0.8139 -0.0451 0.0000 0.0000 0.0000 0.0000 -0.5784 0.0315 0.0000 0.0000 0.0000 0.0000 -0.0004 ( 30.27%) 0.5502*Mn 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) -0.0020 0.4082 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0016 0.7071 -0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5744 -0.0587 5. (1.99732) BD ( 1) C 2 - O 9 ( 26.98%) 0.5195* C 2 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.9984 -0.0065 0.0000 0.0000 0.0000 0.0000 0.0553 0.0000 0.0000 0.0000 0.0000 ( 73.02%) 0.8545* O 9 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.9978 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.0668 0.0000 0.0000 0.0000 0.0000 6. (1.99732) BD ( 2) C 2 - O 9 ( 26.98%) 0.5195* C 2 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0065 0.0000 0.0000 0.0553 0.0000 0.0000 ( 73.02%) 0.8545* O 9 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0016 0.0000 0.0000 -0.0668 0.0000 0.0000 7. (1.99429) BD ( 3) C 2 - O 9 ( 30.40%) 0.5513* C 2 s( 34.84%)p 1.87( 64.98%)d 0.01( 0.18%) -0.0005 0.5740 0.1378 0.0000 0.0000 0.8015 0.0856 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0367 -0.0212 ( 69.60%) 0.8343* O 9 s( 47.64%)p 1.09( 51.88%)d 0.01( 0.48%) 0.0000 0.6900 0.0171 0.0000 0.0000 -0.7203 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0599 -0.0346 8. (1.89967) BD ( 1) C 2 -Mn 13 ( 69.73%) 0.8350* C 2 s( 66.45%)p 0.50( 33.55%)d 0.00( 0.00%) 0.0007 0.8139 -0.0451 0.0000 0.0000 -0.5784 0.0315 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0002 ( 30.27%) 0.5502*Mn 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) -0.0020 0.4082 -0.0009 0.0000 0.0000 0.0000 -0.0016 0.7071 -0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4974 0.0508 -0.2872 0.0294 9. (1.99732) BD ( 1) C 3 - O 8 ( 26.98%) 0.5195* C 3 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0065 0.0000 0.0000 0.0553 0.0000 0.0000 0.0000 0.0000 ( 73.02%) 0.8545* O 8 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0016 0.0000 0.0000 -0.0668 0.0000 0.0000 0.0000 0.0000 10. (1.99732) BD ( 2) C 3 - O 8 ( 26.98%) 0.5195* C 3 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0065 0.0000 0.0553 0.0000 0.0000 0.0000 ( 73.02%) 0.8545* O 8 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0016 0.0000 -0.0668 0.0000 0.0000 0.0000 11. (1.99429) BD ( 3) C 3 - O 8 ( 30.40%) 0.5513* C 3 s( 34.84%)p 1.87( 64.98%)d 0.01( 0.18%) -0.0005 0.5740 0.1378 0.8015 0.0856 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0367 -0.0212 ( 69.60%) 0.8343* O 8 s( 47.64%)p 1.09( 51.88%)d 0.01( 0.48%) 0.0000 0.6900 0.0171 -0.7203 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0599 -0.0346 12. (1.89967) BD ( 1) C 3 -Mn 13 ( 69.73%) 0.8350* C 3 s( 66.45%)p 0.50( 33.55%)d 0.00( 0.00%) 0.0007 0.8139 -0.0451 -0.5784 0.0315 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0002 ( 30.27%) 0.5502*Mn 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) -0.0020 0.4082 -0.0009 -0.0016 0.7071 -0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4974 -0.0508 -0.2872 0.0294 13. (1.99732) BD ( 1) C 4 - O 12 ( 26.98%) 0.5195* C 4 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.9984 -0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0553 0.0000 0.0000 0.0000 ( 73.02%) 0.8545* O 12 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.9978 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0668 0.0000 0.0000 0.0000 14. (1.99732) BD ( 2) C 4 - O 12 ( 26.98%) 0.5195* C 4 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0065 0.0000 0.0000 0.0000 0.0000 -0.0553 0.0000 0.0000 ( 73.02%) 0.8545* O 12 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0668 0.0000 0.0000 15. (1.99429) BD ( 3) C 4 - O 12 ( 30.40%) 0.5513* C 4 s( 34.84%)p 1.87( 64.98%)d 0.01( 0.18%) -0.0005 0.5740 0.1378 0.0000 0.0000 0.0000 0.0000 -0.8015 -0.0856 0.0000 0.0000 0.0000 0.0000 0.0424 ( 69.60%) 0.8343* O 12 s( 47.64%)p 1.09( 51.88%)d 0.01( 0.48%) 0.0000 0.6900 0.0171 0.0000 0.0000 0.0000 0.0000 0.7203 -0.0053 0.0000 0.0000 0.0000 0.0000 0.0692 16. (1.89967) BD ( 1) C 4 -Mn 13 ( 69.73%) 0.8350* C 4 s( 66.45%)p 0.50( 33.55%)d 0.00( 0.00%) 0.0007 0.8139 -0.0451 0.0000 0.0000 0.0000 0.0000 0.5784 -0.0315 0.0000 0.0000 0.0000 0.0000 -0.0004 ( 30.27%) 0.5502*Mn 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) -0.0020 0.4082 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0016 -0.7071 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5744 -0.0587 17. (1.99732) BD ( 1) C 5 - O 7 ( 26.98%) 0.5195* C 5 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.9984 -0.0065 0.0000 0.0000 0.0000 0.0000 -0.0553 0.0000 0.0000 0.0000 0.0000 ( 73.02%) 0.8545* O 7 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.9978 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0668 0.0000 0.0000 0.0000 0.0000 18. (1.99732) BD ( 2) C 5 - O 7 ( 26.98%) 0.5195* C 5 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0065 0.0000 0.0000 -0.0553 0.0000 0.0000 ( 73.02%) 0.8545* O 7 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0016 0.0000 0.0000 0.0668 0.0000 0.0000 19. (1.99429) BD ( 3) C 5 - O 7 ( 30.40%) 0.5513* C 5 s( 34.84%)p 1.87( 64.98%)d 0.01( 0.18%) -0.0005 0.5740 0.1378 0.0000 0.0000 -0.8015 -0.0856 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0367 -0.0212 ( 69.60%) 0.8343* O 7 s( 47.64%)p 1.09( 51.88%)d 0.01( 0.48%) 0.0000 0.6900 0.0171 0.0000 0.0000 0.7203 -0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0599 -0.0346 20. (1.89967) BD ( 1) C 5 -Mn 13 ( 69.73%) 0.8350* C 5 s( 66.45%)p 0.50( 33.55%)d 0.00( 0.00%) 0.0007 0.8139 -0.0451 0.0000 0.0000 0.5784 -0.0315 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0002 ( 30.27%) 0.5502*Mn 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) -0.0020 0.4082 -0.0009 0.0000 0.0000 0.0000 0.0016 -0.7071 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4974 0.0508 -0.2872 0.0294 21. (1.99732) BD ( 1) C 6 - O 11 ( 26.98%) 0.5195* C 6 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0065 0.0000 0.0000 -0.0553 0.0000 0.0000 0.0000 0.0000 ( 73.02%) 0.8545* O 11 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0016 0.0000 0.0000 0.0668 0.0000 0.0000 0.0000 0.0000 22. (1.99732) BD ( 2) C 6 - O 11 ( 26.98%) 0.5195* C 6 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0065 0.0000 -0.0553 0.0000 0.0000 0.0000 ( 73.02%) 0.8545* O 11 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0016 0.0000 0.0668 0.0000 0.0000 0.0000 23. (1.99429) BD ( 3) C 6 - O 11 ( 30.40%) 0.5513* C 6 s( 34.84%)p 1.87( 64.98%)d 0.01( 0.18%) -0.0005 0.5740 0.1378 -0.8015 -0.0856 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0367 -0.0212 ( 69.60%) 0.8343* O 11 s( 47.64%)p 1.09( 51.88%)d 0.01( 0.48%) 0.0000 0.6900 0.0171 0.7203 -0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0599 -0.0346 24. (1.89967) BD ( 1) C 6 -Mn 13 ( 69.73%) 0.8350* C 6 s( 66.45%)p 0.50( 33.55%)d 0.00( 0.00%) 0.0007 0.8139 -0.0451 0.5784 -0.0315 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0002 ( 30.27%) 0.5502*Mn 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) -0.0020 0.4082 -0.0009 0.0016 -0.7071 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4974 -0.0508 -0.2872 0.0294 25. (1.99899) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99899) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0001 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99899) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0001 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99899) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99899) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0001 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99899) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0001 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99965) CR ( 1) O 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99965) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99965) CR ( 1) O 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (1.99965) CR ( 1) O 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99965) CR ( 1) O 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99965) CR ( 1) O 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.98512) CR ( 1)Mn 13 s(100.00%) 1.0000 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99650) CR ( 2)Mn 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.99650) CR ( 3)Mn 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. (1.99650) CR ( 4)Mn 13 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 1.0000 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. (1.97862) LP ( 1) O 7 s( 52.34%)p 0.91( 47.56%)d 0.00( 0.10%) -0.0006 0.7233 -0.0119 0.0000 0.0000 -0.6896 -0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0277 0.0160 42. (1.97862) LP ( 1) O 8 s( 52.34%)p 0.91( 47.56%)d 0.00( 0.10%) -0.0006 0.7233 -0.0119 0.6896 0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0277 0.0160 43. (1.97862) LP ( 1) O 9 s( 52.34%)p 0.91( 47.56%)d 0.00( 0.10%) -0.0006 0.7233 -0.0119 0.0000 0.0000 0.6896 0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0277 0.0160 44. (1.97862) LP ( 1) O 10 s( 52.34%)p 0.91( 47.56%)d 0.00( 0.10%) -0.0006 0.7233 -0.0119 0.0000 0.0000 0.0000 0.0000 0.6896 0.0056 0.0000 0.0000 0.0000 0.0000 -0.0320 45. (1.97862) LP ( 1) O 11 s( 52.34%)p 0.91( 47.56%)d 0.00( 0.10%) -0.0006 0.7233 -0.0119 -0.6896 -0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0277 0.0160 46. (1.97862) LP ( 1) O 12 s( 52.34%)p 0.91( 47.56%)d 0.00( 0.10%) -0.0006 0.7233 -0.0119 0.0000 0.0000 0.0000 0.0000 -0.6896 -0.0056 0.0000 0.0000 0.0000 0.0000 -0.0320 47. (1.76338) LP ( 1)Mn 13 s( 0.00%)p 0.00( 0.00%)d 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 0.9992 0.0406 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. (1.76338) LP ( 2)Mn 13 s( 0.00%)p 0.00( 0.00%)d 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 0.9992 0.0406 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. (1.76338) LP ( 3)Mn 13 s( 0.00%)p 0.00( 0.00%)d 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 0.9992 0.0406 0.0000 0.0000 0.0000 0.0000 50. (0.01697) RY*( 1) C 1 s( 16.33%)p 5.12( 83.67%)d 0.00( 0.00%) 0.0000 -0.0863 0.3947 0.0000 0.0000 0.0000 0.0000 -0.1027 0.9089 0.0000 0.0000 0.0000 0.0000 -0.0065 51. (0.00182) RY*( 2) C 1 s( 82.32%)p 0.21( 17.68%)d 0.00( 0.00%) 0.0000 -0.0094 0.9073 0.0000 0.0000 0.0000 0.0000 -0.1061 -0.4069 0.0000 0.0000 0.0000 0.0000 0.0046 52. (0.00162) RY*( 3) C 1 s( 0.00%)p 1.00( 69.09%)d 0.45( 30.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0363 0.8304 0.0000 0.0000 0.0000 0.0000 -0.5560 0.0000 0.0000 53. (0.00162) RY*( 4) C 1 s( 0.00%)p 1.00( 69.09%)d 0.45( 30.91%) 0.0000 0.0000 0.0000 0.0363 0.8304 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5560 0.0000 0.0000 0.0000 54. (0.00072) RY*( 5) C 1 s( 0.00%)p 1.00( 31.22%)d 2.20( 68.78%) 0.0000 0.0000 0.0000 -0.0423 0.5572 0.0000 0.0000 0.0000 0.0000 0.0000 0.8293 0.0000 0.0000 0.0000 55. (0.00072) RY*( 6) C 1 s( 0.00%)p 1.00( 31.22%)d 2.20( 68.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0423 0.5572 0.0000 0.0000 0.0000 0.0000 0.8293 0.0000 0.0000 56. (0.00011) RY*( 7) C 1 s( 0.07%)p 1.82( 0.12%)d99.99( 99.81%) 0.0000 0.0246 0.0075 0.0000 0.0000 0.0000 0.0000 0.0344 -0.0041 0.0000 0.0000 0.0000 0.0000 -0.9991 57. (0.00003) RY*( 8) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 58. (0.00002) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 59. (0.01697) RY*( 1) C 2 s( 16.33%)p 5.12( 83.67%)d 0.00( 0.00%) 0.0000 -0.0863 0.3947 0.0000 0.0000 -0.1027 0.9089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0056 0.0032 60. (0.00182) RY*( 2) C 2 s( 82.32%)p 0.21( 17.68%)d 0.00( 0.00%) 0.0000 -0.0094 0.9073 0.0000 0.0000 -0.1061 -0.4069 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0040 -0.0023 61. (0.00162) RY*( 3) C 2 s( 0.00%)p 1.00( 69.09%)d 0.45( 30.91%) 0.0000 0.0000 0.0000 0.0363 0.8304 0.0000 0.0000 0.0000 0.0000 -0.5560 0.0000 0.0000 0.0000 0.0000 62. (0.00162) RY*( 4) C 2 s( 0.00%)p 1.00( 69.09%)d 0.45( 30.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0363 0.8304 0.0000 0.0000 -0.5560 0.0000 0.0000 63. (0.00072) RY*( 5) C 2 s( 0.00%)p 1.00( 31.22%)d 2.20( 68.78%) 0.0000 0.0000 0.0000 -0.0423 0.5572 0.0000 0.0000 0.0000 0.0000 0.8293 0.0000 0.0000 0.0000 0.0000 64. (0.00072) RY*( 6) C 2 s( 0.00%)p 1.00( 31.22%)d 2.20( 68.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0423 0.5572 0.0000 0.0000 0.8293 0.0000 0.0000 65. (0.00011) RY*( 7) C 2 s( 0.07%)p 1.82( 0.12%)d99.99( 99.81%) 0.0000 0.0246 0.0075 0.0000 0.0000 0.0344 -0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.8652 0.4995 66. (0.00002) RY*( 8) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 67. (0.00003) RY*( 9) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 68. (0.01697) RY*( 1) C 3 s( 16.33%)p 5.12( 83.67%)d 0.00( 0.00%) 0.0000 -0.0863 0.3947 -0.1027 0.9089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0056 0.0032 69. (0.00182) RY*( 2) C 3 s( 82.32%)p 0.21( 17.68%)d 0.00( 0.00%) 0.0000 -0.0094 0.9073 -0.1061 -0.4069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0040 -0.0023 70. (0.00162) RY*( 3) C 3 s( 0.00%)p 1.00( 69.09%)d 0.45( 30.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0363 0.8304 0.0000 0.0000 -0.5560 0.0000 0.0000 0.0000 0.0000 71. (0.00162) RY*( 4) C 3 s( 0.00%)p 1.00( 69.09%)d 0.45( 30.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0363 0.8304 0.0000 -0.5560 0.0000 0.0000 0.0000 72. (0.00072) RY*( 5) C 3 s( 0.00%)p 1.00( 31.22%)d 2.20( 68.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0423 0.5572 0.0000 0.0000 0.8293 0.0000 0.0000 0.0000 0.0000 73. (0.00072) RY*( 6) C 3 s( 0.00%)p 1.00( 31.22%)d 2.20( 68.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0423 0.5572 0.0000 0.8293 0.0000 0.0000 0.0000 74. (0.00011) RY*( 7) C 3 s( 0.07%)p 1.82( 0.12%)d99.99( 99.81%) 0.0000 0.0246 0.0075 0.0344 -0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8652 0.4995 75. (0.00002) RY*( 8) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 76. (0.00003) RY*( 9) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 77. (0.01697) RY*( 1) C 4 s( 16.33%)p 5.12( 83.67%)d 0.00( 0.00%) 0.0000 -0.0863 0.3947 0.0000 0.0000 0.0000 0.0000 0.1027 -0.9089 0.0000 0.0000 0.0000 0.0000 -0.0065 78. (0.00182) RY*( 2) C 4 s( 82.32%)p 0.21( 17.68%)d 0.00( 0.00%) 0.0000 -0.0094 0.9073 0.0000 0.0000 0.0000 0.0000 0.1061 0.4069 0.0000 0.0000 0.0000 0.0000 0.0046 79. (0.00162) RY*( 3) C 4 s( 0.00%)p 1.00( 69.09%)d 0.45( 30.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0363 0.8304 0.0000 0.0000 0.0000 0.0000 0.5560 0.0000 0.0000 80. (0.00162) RY*( 4) C 4 s( 0.00%)p 1.00( 69.09%)d 0.45( 30.91%) 0.0000 0.0000 0.0000 0.0363 0.8304 0.0000 0.0000 0.0000 0.0000 0.0000 0.5560 0.0000 0.0000 0.0000 81. (0.00072) RY*( 5) C 4 s( 0.00%)p 1.00( 31.22%)d 2.20( 68.78%) 0.0000 0.0000 0.0000 0.0423 -0.5572 0.0000 0.0000 0.0000 0.0000 0.0000 0.8293 0.0000 0.0000 0.0000 82. (0.00072) RY*( 6) C 4 s( 0.00%)p 1.00( 31.22%)d 2.20( 68.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0423 -0.5572 0.0000 0.0000 0.0000 0.0000 0.8293 0.0000 0.0000 83. (0.00011) RY*( 7) C 4 s( 0.07%)p 1.82( 0.12%)d99.99( 99.81%) 0.0000 0.0246 0.0075 0.0000 0.0000 0.0000 0.0000 -0.0344 0.0041 0.0000 0.0000 0.0000 0.0000 -0.9991 84. (0.00003) RY*( 8) C 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 85. (0.00002) RY*( 9) C 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 86. (0.01697) RY*( 1) C 5 s( 16.33%)p 5.12( 83.67%)d 0.00( 0.00%) 0.0000 -0.0863 0.3947 0.0000 0.0000 0.1027 -0.9089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0056 0.0032 87. (0.00182) RY*( 2) C 5 s( 82.32%)p 0.21( 17.68%)d 0.00( 0.00%) 0.0000 -0.0094 0.9073 0.0000 0.0000 0.1061 0.4069 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0040 -0.0023 88. (0.00162) RY*( 3) C 5 s( 0.00%)p 1.00( 69.09%)d 0.45( 30.91%) 0.0000 0.0000 0.0000 0.0363 0.8304 0.0000 0.0000 0.0000 0.0000 0.5560 0.0000 0.0000 0.0000 0.0000 89. (0.00162) RY*( 4) C 5 s( 0.00%)p 1.00( 69.09%)d 0.45( 30.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0363 0.8304 0.0000 0.0000 0.5560 0.0000 0.0000 90. (0.00072) RY*( 5) C 5 s( 0.00%)p 1.00( 31.22%)d 2.20( 68.78%) 0.0000 0.0000 0.0000 0.0423 -0.5572 0.0000 0.0000 0.0000 0.0000 0.8293 0.0000 0.0000 0.0000 0.0000 91. (0.00072) RY*( 6) C 5 s( 0.00%)p 1.00( 31.22%)d 2.20( 68.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0423 -0.5572 0.0000 0.0000 0.8293 0.0000 0.0000 92. (0.00011) RY*( 7) C 5 s( 0.07%)p 1.82( 0.12%)d99.99( 99.81%) 0.0000 0.0246 0.0075 0.0000 0.0000 -0.0344 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.8652 0.4995 93. (0.00002) RY*( 8) C 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 94. (0.00003) RY*( 9) C 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 95. (0.01697) RY*( 1) C 6 s( 16.33%)p 5.12( 83.67%)d 0.00( 0.00%) 0.0000 -0.0863 0.3947 0.1027 -0.9089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0056 0.0032 96. (0.00182) RY*( 2) C 6 s( 82.32%)p 0.21( 17.68%)d 0.00( 0.00%) 0.0000 -0.0094 0.9073 0.1061 0.4069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0040 -0.0023 97. (0.00162) RY*( 3) C 6 s( 0.00%)p 1.00( 69.09%)d 0.45( 30.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0363 0.8304 0.0000 0.0000 0.5560 0.0000 0.0000 0.0000 0.0000 98. (0.00162) RY*( 4) C 6 s( 0.00%)p 1.00( 69.09%)d 0.45( 30.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0363 0.8304 0.0000 0.5560 0.0000 0.0000 0.0000 99. (0.00072) RY*( 5) C 6 s( 0.00%)p 1.00( 31.22%)d 2.20( 68.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0423 -0.5572 0.0000 0.0000 0.8293 0.0000 0.0000 0.0000 0.0000 100. (0.00072) RY*( 6) C 6 s( 0.00%)p 1.00( 31.22%)d 2.20( 68.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0423 -0.5572 0.0000 0.8293 0.0000 0.0000 0.0000 101. (0.00011) RY*( 7) C 6 s( 0.07%)p 1.82( 0.12%)d99.99( 99.81%) 0.0000 0.0246 0.0075 -0.0344 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8652 0.4995 102. (0.00002) RY*( 8) C 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 103. (0.00003) RY*( 9) C 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 104. (0.00104) RY*( 1) O 7 s( 61.25%)p 0.27( 16.26%)d 0.37( 22.49%) 0.0000 -0.0174 0.7824 0.0000 0.0000 -0.0505 -0.4000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4107 -0.2371 105. (0.00011) RY*( 2) O 7 s( 0.00%)p 1.00( 87.04%)d 0.15( 12.96%) 0.0000 0.0000 0.0000 0.0256 0.9326 0.0000 0.0000 0.0000 0.0000 -0.3600 0.0000 0.0000 0.0000 0.0000 106. (0.00011) RY*( 3) O 7 s( 0.00%)p 1.00( 87.04%)d 0.15( 12.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0256 0.9326 0.0000 0.0000 -0.3600 0.0000 0.0000 107. (0.00010) RY*( 4) O 7 s( 34.60%)p 1.52( 52.73%)d 0.37( 12.67%) 108. (0.00002) RY*( 5) O 7 s( 0.00%)p 1.00( 13.41%)d 6.46( 86.59%) 109. (0.00002) RY*( 6) O 7 s( 0.00%)p 1.00( 13.41%)d 6.46( 86.59%) 110. (0.00003) RY*( 7) O 7 s( 4.17%)p 7.56( 31.57%)d15.39( 64.26%) 111. (0.00000) RY*( 8) O 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 112. (0.00000) RY*( 9) O 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 113. (0.00104) RY*( 1) O 8 s( 61.25%)p 0.27( 16.26%)d 0.37( 22.49%) 0.0000 -0.0174 0.7824 0.0505 0.4000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4107 -0.2371 114. (0.00011) RY*( 2) O 8 s( 0.00%)p 1.00( 87.04%)d 0.15( 12.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0256 0.9326 0.0000 0.0000 0.3600 0.0000 0.0000 0.0000 0.0000 115. (0.00011) RY*( 3) O 8 s( 0.00%)p 1.00( 87.04%)d 0.15( 12.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0256 0.9326 0.0000 0.3600 0.0000 0.0000 0.0000 116. (0.00010) RY*( 4) O 8 s( 34.60%)p 1.52( 52.73%)d 0.37( 12.67%) 117. (0.00002) RY*( 5) O 8 s( 0.00%)p 1.00( 13.41%)d 6.46( 86.59%) 118. (0.00002) RY*( 6) O 8 s( 0.00%)p 1.00( 13.41%)d 6.46( 86.59%) 119. (0.00003) RY*( 7) O 8 s( 4.17%)p 7.56( 31.57%)d15.39( 64.26%) 120. (0.00000) RY*( 8) O 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 121. (0.00000) RY*( 9) O 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 122. (0.00104) RY*( 1) O 9 s( 61.25%)p 0.27( 16.26%)d 0.37( 22.49%) 0.0000 -0.0174 0.7824 0.0000 0.0000 0.0505 0.4000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4107 -0.2371 123. (0.00011) RY*( 2) O 9 s( 0.00%)p 1.00( 87.04%)d 0.15( 12.96%) 0.0000 0.0000 0.0000 0.0256 0.9326 0.0000 0.0000 0.0000 0.0000 0.3600 0.0000 0.0000 0.0000 0.0000 124. (0.00011) RY*( 3) O 9 s( 0.00%)p 1.00( 87.04%)d 0.15( 12.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0256 0.9326 0.0000 0.0000 0.3600 0.0000 0.0000 125. (0.00010) RY*( 4) O 9 s( 34.60%)p 1.52( 52.73%)d 0.37( 12.67%) 126. (0.00002) RY*( 5) O 9 s( 0.00%)p 1.00( 13.41%)d 6.46( 86.59%) 127. (0.00002) RY*( 6) O 9 s( 0.00%)p 1.00( 13.41%)d 6.46( 86.59%) 128. (0.00003) RY*( 7) O 9 s( 4.17%)p 7.56( 31.57%)d15.39( 64.26%) 129. (0.00000) RY*( 8) O 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 130. (0.00000) RY*( 9) O 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 131. (0.00104) RY*( 1) O 10 s( 61.25%)p 0.27( 16.26%)d 0.37( 22.49%) 0.0000 -0.0174 0.7824 0.0000 0.0000 0.0000 0.0000 0.0505 0.4000 0.0000 0.0000 0.0000 0.0000 0.4743 132. (0.00011) RY*( 2) O 10 s( 0.00%)p 1.00( 87.04%)d 0.15( 12.96%) 0.0000 0.0000 0.0000 0.0256 0.9326 0.0000 0.0000 0.0000 0.0000 0.0000 0.3600 0.0000 0.0000 0.0000 133. (0.00011) RY*( 3) O 10 s( 0.00%)p 1.00( 87.04%)d 0.15( 12.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0256 0.9326 0.0000 0.0000 0.0000 0.0000 0.3600 0.0000 0.0000 134. (0.00010) RY*( 4) O 10 s( 34.60%)p 1.52( 52.73%)d 0.37( 12.67%) 135. (0.00002) RY*( 5) O 10 s( 0.00%)p 1.00( 13.41%)d 6.46( 86.59%) 136. (0.00002) RY*( 6) O 10 s( 0.00%)p 1.00( 13.41%)d 6.46( 86.59%) 137. (0.00003) RY*( 7) O 10 s( 4.17%)p 7.56( 31.57%)d15.39( 64.26%) 138. (0.00000) RY*( 8) O 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 139. (0.00000) RY*( 9) O 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 140. (0.00104) RY*( 1) O 11 s( 61.25%)p 0.27( 16.26%)d 0.37( 22.49%) 0.0000 -0.0174 0.7824 -0.0505 -0.4000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4107 -0.2371 141. (0.00011) RY*( 2) O 11 s( 0.00%)p 1.00( 87.04%)d 0.15( 12.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0256 0.9326 0.0000 0.0000 -0.3600 0.0000 0.0000 0.0000 0.0000 142. (0.00011) RY*( 3) O 11 s( 0.00%)p 1.00( 87.04%)d 0.15( 12.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0256 0.9326 0.0000 -0.3600 0.0000 0.0000 0.0000 143. (0.00010) RY*( 4) O 11 s( 34.60%)p 1.52( 52.73%)d 0.37( 12.67%) 144. (0.00002) RY*( 5) O 11 s( 0.00%)p 1.00( 13.41%)d 6.46( 86.59%) 145. (0.00002) RY*( 6) O 11 s( 0.00%)p 1.00( 13.41%)d 6.46( 86.59%) 146. (0.00003) RY*( 7) O 11 s( 4.17%)p 7.56( 31.57%)d15.39( 64.26%) 147. (0.00000) RY*( 8) O 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 148. (0.00000) RY*( 9) O 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 149. (0.00104) RY*( 1) O 12 s( 61.25%)p 0.27( 16.26%)d 0.37( 22.49%) 0.0000 -0.0174 0.7824 0.0000 0.0000 0.0000 0.0000 -0.0505 -0.4000 0.0000 0.0000 0.0000 0.0000 0.4743 150. (0.00011) RY*( 2) O 12 s( 0.00%)p 1.00( 87.04%)d 0.15( 12.96%) 0.0000 0.0000 0.0000 0.0256 0.9326 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3600 0.0000 0.0000 0.0000 151. (0.00011) RY*( 3) O 12 s( 0.00%)p 1.00( 87.04%)d 0.15( 12.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0256 0.9326 0.0000 0.0000 0.0000 0.0000 -0.3600 0.0000 0.0000 152. (0.00010) RY*( 4) O 12 s( 34.60%)p 1.52( 52.73%)d 0.37( 12.67%) 153. (0.00002) RY*( 5) O 12 s( 0.00%)p 1.00( 13.41%)d 6.46( 86.59%) 154. (0.00002) RY*( 6) O 12 s( 0.00%)p 1.00( 13.41%)d 6.46( 86.59%) 155. (0.00003) RY*( 7) O 12 s( 4.17%)p 7.56( 31.57%)d15.39( 64.26%) 156. (0.00000) RY*( 8) O 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 157. (0.00000) RY*( 9) O 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 158. (0.00375) RY*( 1)Mn 13 s(100.00%) 0.0000 0.0022 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 159. (0.00273) RY*( 2)Mn 13 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 0.0000 0.1017 0.9948 0.0000 0.0000 160. (0.00273) RY*( 3)Mn 13 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 0.0000 0.0000 0.0000 0.1017 0.9948 161. (0.00094) RY*( 4)Mn 13 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 0.0076 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 162. (0.00094) RY*( 5)Mn 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0076 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 163. (0.00094) RY*( 6)Mn 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0076 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 164. (0.00008) RY*( 7)Mn 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 165. (0.00008) RY*( 8)Mn 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 166. (0.00008) RY*( 9)Mn 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 167. (0.07392) BD*( 1) C 1 - O 10 ( 73.02%) 0.8545* C 1 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.9984 -0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0553 0.0000 0.0000 0.0000 ( 26.98%) -0.5195* O 10 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.9978 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0668 0.0000 0.0000 0.0000 168. (0.07392) BD*( 2) C 1 - O 10 ( 73.02%) 0.8545* C 1 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0065 0.0000 0.0000 0.0000 0.0000 0.0553 0.0000 0.0000 ( 26.98%) -0.5195* O 10 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.0668 0.0000 0.0000 169. (0.00506) BD*( 3) C 1 - O 10 ( 69.60%) 0.8343* C 1 s( 34.84%)p 1.87( 64.98%)d 0.01( 0.18%) -0.0005 0.5740 0.1378 0.0000 0.0000 0.0000 0.0000 0.8015 0.0856 0.0000 0.0000 0.0000 0.0000 0.0424 ( 30.40%) -0.5513* O 10 s( 47.64%)p 1.09( 51.88%)d 0.01( 0.48%) 0.0000 0.6900 0.0171 0.0000 0.0000 0.0000 0.0000 -0.7203 0.0053 0.0000 0.0000 0.0000 0.0000 0.0692 170. (0.07671) BD*( 1) C 1 -Mn 13 ( 30.27%) 0.5502* C 1 s( 66.45%)p 0.50( 33.55%)d 0.00( 0.00%) -0.0007 -0.8139 0.0451 0.0000 0.0000 0.0000 0.0000 0.5784 -0.0315 0.0000 0.0000 0.0000 0.0000 0.0004 ( 69.73%) -0.8350*Mn 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) 0.0020 -0.4082 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0016 -0.7071 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5744 0.0587 171. (0.07392) BD*( 1) C 2 - O 9 ( 73.02%) 0.8545* C 2 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.9984 -0.0065 0.0000 0.0000 0.0000 0.0000 0.0553 0.0000 0.0000 0.0000 0.0000 ( 26.98%) -0.5195* O 9 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.9978 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.0668 0.0000 0.0000 0.0000 0.0000 172. (0.07392) BD*( 2) C 2 - O 9 ( 73.02%) 0.8545* C 2 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0065 0.0000 0.0000 0.0553 0.0000 0.0000 ( 26.98%) -0.5195* O 9 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0016 0.0000 0.0000 -0.0668 0.0000 0.0000 173. (0.00506) BD*( 3) C 2 - O 9 ( 69.60%) 0.8343* C 2 s( 34.84%)p 1.87( 64.98%)d 0.01( 0.18%) -0.0005 0.5740 0.1378 0.0000 0.0000 0.8015 0.0856 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0367 -0.0212 ( 30.40%) -0.5513* O 9 s( 47.64%)p 1.09( 51.88%)d 0.01( 0.48%) 0.0000 0.6900 0.0171 0.0000 0.0000 -0.7203 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0599 -0.0346 174. (0.07671) BD*( 1) C 2 -Mn 13 ( 30.27%) 0.5502* C 2 s( 66.45%)p 0.50( 33.55%)d 0.00( 0.00%) -0.0007 -0.8139 0.0451 0.0000 0.0000 0.5784 -0.0315 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.0002 ( 69.73%) -0.8350*Mn 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) 0.0020 -0.4082 0.0009 0.0000 0.0000 0.0000 0.0016 -0.7071 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4974 -0.0508 0.2872 -0.0294 175. (0.07392) BD*( 1) C 3 - O 8 ( 73.02%) 0.8545* C 3 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0065 0.0000 0.0000 0.0553 0.0000 0.0000 0.0000 0.0000 ( 26.98%) -0.5195* O 8 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0016 0.0000 0.0000 -0.0668 0.0000 0.0000 0.0000 0.0000 176. (0.07392) BD*( 2) C 3 - O 8 ( 73.02%) 0.8545* C 3 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0065 0.0000 0.0553 0.0000 0.0000 0.0000 ( 26.98%) -0.5195* O 8 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0016 0.0000 -0.0668 0.0000 0.0000 0.0000 177. (0.00506) BD*( 3) C 3 - O 8 ( 69.60%) 0.8343* C 3 s( 34.84%)p 1.87( 64.98%)d 0.01( 0.18%) -0.0005 0.5740 0.1378 0.8015 0.0856 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0367 -0.0212 ( 30.40%) -0.5513* O 8 s( 47.64%)p 1.09( 51.88%)d 0.01( 0.48%) 0.0000 0.6900 0.0171 -0.7203 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0599 -0.0346 178. (0.07671) BD*( 1) C 3 -Mn 13 ( 30.27%) 0.5502* C 3 s( 66.45%)p 0.50( 33.55%)d 0.00( 0.00%) -0.0007 -0.8139 0.0451 0.5784 -0.0315 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0002 ( 69.73%) -0.8350*Mn 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) 0.0020 -0.4082 0.0009 0.0016 -0.7071 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4974 0.0508 0.2872 -0.0294 179. (0.07392) BD*( 1) C 4 - O 12 ( 73.02%) 0.8545* C 4 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.9984 -0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0553 0.0000 0.0000 0.0000 ( 26.98%) -0.5195* O 12 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.9978 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0668 0.0000 0.0000 0.0000 180. (0.07392) BD*( 2) C 4 - O 12 ( 73.02%) 0.8545* C 4 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0065 0.0000 0.0000 0.0000 0.0000 -0.0553 0.0000 0.0000 ( 26.98%) -0.5195* O 12 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0668 0.0000 0.0000 181. (0.00506) BD*( 3) C 4 - O 12 ( 69.60%) 0.8343* C 4 s( 34.84%)p 1.87( 64.98%)d 0.01( 0.18%) -0.0005 0.5740 0.1378 0.0000 0.0000 0.0000 0.0000 -0.8015 -0.0856 0.0000 0.0000 0.0000 0.0000 0.0424 ( 30.40%) -0.5513* O 12 s( 47.64%)p 1.09( 51.88%)d 0.01( 0.48%) 0.0000 0.6900 0.0171 0.0000 0.0000 0.0000 0.0000 0.7203 -0.0053 0.0000 0.0000 0.0000 0.0000 0.0692 182. (0.07671) BD*( 1) C 4 -Mn 13 ( 30.27%) 0.5502* C 4 s( 66.45%)p 0.50( 33.55%)d 0.00( 0.00%) -0.0007 -0.8139 0.0451 0.0000 0.0000 0.0000 0.0000 -0.5784 0.0315 0.0000 0.0000 0.0000 0.0000 0.0004 ( 69.73%) -0.8350*Mn 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) 0.0020 -0.4082 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0016 0.7071 -0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5744 0.0587 183. (0.07392) BD*( 1) C 5 - O 7 ( 73.02%) 0.8545* C 5 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.9984 -0.0065 0.0000 0.0000 0.0000 0.0000 -0.0553 0.0000 0.0000 0.0000 0.0000 ( 26.98%) -0.5195* O 7 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.9978 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0668 0.0000 0.0000 0.0000 0.0000 184. (0.07392) BD*( 2) C 5 - O 7 ( 73.02%) 0.8545* C 5 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0065 0.0000 0.0000 -0.0553 0.0000 0.0000 ( 26.98%) -0.5195* O 7 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0016 0.0000 0.0000 0.0668 0.0000 0.0000 185. (0.00506) BD*( 3) C 5 - O 7 ( 69.60%) 0.8343* C 5 s( 34.84%)p 1.87( 64.98%)d 0.01( 0.18%) -0.0005 0.5740 0.1378 0.0000 0.0000 -0.8015 -0.0856 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0367 -0.0212 ( 30.40%) -0.5513* O 7 s( 47.64%)p 1.09( 51.88%)d 0.01( 0.48%) 0.0000 0.6900 0.0171 0.0000 0.0000 0.7203 -0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0599 -0.0346 186. (0.07671) BD*( 1) C 5 -Mn 13 ( 30.27%) 0.5502* C 5 s( 66.45%)p 0.50( 33.55%)d 0.00( 0.00%) -0.0007 -0.8139 0.0451 0.0000 0.0000 -0.5784 0.0315 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.0002 ( 69.73%) -0.8350*Mn 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) 0.0020 -0.4082 0.0009 0.0000 0.0000 0.0000 -0.0016 0.7071 -0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4974 -0.0508 0.2872 -0.0294 187. (0.07392) BD*( 1) C 6 - O 11 ( 73.02%) 0.8545* C 6 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0065 0.0000 0.0000 -0.0553 0.0000 0.0000 0.0000 0.0000 ( 26.98%) -0.5195* O 11 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0016 0.0000 0.0000 0.0668 0.0000 0.0000 0.0000 0.0000 188. (0.07392) BD*( 2) C 6 - O 11 ( 73.02%) 0.8545* C 6 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0065 0.0000 -0.0553 0.0000 0.0000 0.0000 ( 26.98%) -0.5195* O 11 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0016 0.0000 0.0668 0.0000 0.0000 0.0000 189. (0.00506) BD*( 3) C 6 - O 11 ( 69.60%) 0.8343* C 6 s( 34.84%)p 1.87( 64.98%)d 0.01( 0.18%) -0.0005 0.5740 0.1378 -0.8015 -0.0856 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0367 -0.0212 ( 30.40%) -0.5513* O 11 s( 47.64%)p 1.09( 51.88%)d 0.01( 0.48%) 0.0000 0.6900 0.0171 0.7203 -0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0599 -0.0346 190. (0.07671) BD*( 1) C 6 -Mn 13 ( 30.27%) 0.5502* C 6 s( 66.45%)p 0.50( 33.55%)d 0.00( 0.00%) -0.0007 -0.8139 0.0451 -0.5784 0.0315 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0002 ( 69.73%) -0.8350*Mn 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) 0.0020 -0.4082 0.0009 -0.0016 0.7071 -0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4974 0.0508 0.2872 -0.0294 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) C 1 - O 10 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 2. BD ( 2) C 1 - O 10 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 5. BD ( 1) C 2 - O 9 90.0 90.0 90.0 0.0 90.0 90.0 0.0 90.0 6. BD ( 2) C 2 - O 9 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) C 3 - O 8 90.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 10. BD ( 2) C 3 - O 8 90.0 0.0 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 4 - O 12 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 14. BD ( 2) C 4 - O 12 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 17. BD ( 1) C 5 - O 7 90.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 18. BD ( 2) C 5 - O 7 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 21. BD ( 1) C 6 - O 11 90.0 180.0 90.0 90.0 90.0 90.0 90.0 90.0 22. BD ( 2) C 6 - O 11 90.0 180.0 0.0 0.0 90.0 0.0 0.0 90.0 41. LP ( 1) O 7 -- -- 90.0 270.0 -- -- -- -- 42. LP ( 1) O 8 -- -- 90.0 0.0 -- -- -- -- 43. LP ( 1) O 9 -- -- 90.0 90.0 -- -- -- -- 44. LP ( 1) O 10 -- -- 0.0 0.0 -- -- -- -- 45. LP ( 1) O 11 -- -- 90.0 180.0 -- -- -- -- 46. LP ( 1) O 12 -- -- 180.0 0.0 -- -- -- -- 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 3. BD ( 3) C 1 - O 10 / 50. RY*( 1) C 1 5.49 2.56 0.106 3. BD ( 3) C 1 - O 10 / 51. RY*( 2) C 1 2.45 4.27 0.091 3. BD ( 3) C 1 - O 10 / 59. RY*( 1) C 2 1.28 2.56 0.051 3. BD ( 3) C 1 - O 10 / 60. RY*( 2) C 2 2.14 4.27 0.086 3. BD ( 3) C 1 - O 10 / 68. RY*( 1) C 3 1.28 2.56 0.051 3. BD ( 3) C 1 - O 10 / 69. RY*( 2) C 3 2.14 4.27 0.086 3. BD ( 3) C 1 - O 10 / 77. RY*( 1) C 4 1.42 2.56 0.054 3. BD ( 3) C 1 - O 10 / 78. RY*( 2) C 4 5.00 4.27 0.131 3. BD ( 3) C 1 - O 10 / 86. RY*( 1) C 5 1.28 2.56 0.051 3. BD ( 3) C 1 - O 10 / 87. RY*( 2) C 5 2.14 4.27 0.086 3. BD ( 3) C 1 - O 10 / 95. RY*( 1) C 6 1.28 2.56 0.051 3. BD ( 3) C 1 - O 10 / 96. RY*( 2) C 6 2.14 4.27 0.086 3. BD ( 3) C 1 - O 10 /104. RY*( 1) O 7 1.82 4.50 0.081 3. BD ( 3) C 1 - O 10 /107. RY*( 4) O 7 0.88 3.23 0.048 3. BD ( 3) C 1 - O 10 /113. RY*( 1) O 8 1.82 4.50 0.081 3. BD ( 3) C 1 - O 10 /116. RY*( 4) O 8 0.88 3.23 0.048 3. BD ( 3) C 1 - O 10 /122. RY*( 1) O 9 1.82 4.50 0.081 3. BD ( 3) C 1 - O 10 /125. RY*( 4) O 9 0.88 3.23 0.048 3. BD ( 3) C 1 - O 10 /131. RY*( 1) O 10 1.47 4.50 0.073 3. BD ( 3) C 1 - O 10 /134. RY*( 4) O 10 1.21 3.23 0.056 3. BD ( 3) C 1 - O 10 /140. RY*( 1) O 11 1.82 4.50 0.081 3. BD ( 3) C 1 - O 10 /143. RY*( 4) O 11 0.88 3.23 0.048 3. BD ( 3) C 1 - O 10 /149. RY*( 1) O 12 2.18 4.50 0.088 3. BD ( 3) C 1 - O 10 /152. RY*( 4) O 12 1.29 3.23 0.058 3. BD ( 3) C 1 - O 10 /158. RY*( 1)Mn 13 5.14 11.00 0.212 3. BD ( 3) C 1 - O 10 /160. RY*( 3)Mn 13 0.95 2.62 0.045 3. BD ( 3) C 1 - O 10 /170. BD*( 1) C 1 -Mn 13 2.77 1.65 0.061 3. BD ( 3) C 1 - O 10 /174. BD*( 1) C 2 -Mn 13 0.91 1.65 0.035 3. BD ( 3) C 1 - O 10 /178. BD*( 1) C 3 -Mn 13 0.91 1.65 0.035 3. BD ( 3) C 1 - O 10 /186. BD*( 1) C 5 -Mn 13 0.91 1.65 0.035 3. BD ( 3) C 1 - O 10 /190. BD*( 1) C 6 -Mn 13 0.91 1.65 0.035 4. BD ( 1) C 1 -Mn 13 / 50. RY*( 1) C 1 2.23 1.88 0.059 4. BD ( 1) C 1 -Mn 13 / 51. RY*( 2) C 1 2.71 3.59 0.090 4. BD ( 1) C 1 -Mn 13 / 59. RY*( 1) C 2 3.41 1.88 0.073 4. BD ( 1) C 1 -Mn 13 / 60. RY*( 2) C 2 3.46 3.59 0.102 4. BD ( 1) C 1 -Mn 13 / 68. RY*( 1) C 3 3.41 1.88 0.073 4. BD ( 1) C 1 -Mn 13 / 69. RY*( 2) C 3 3.46 3.59 0.102 4. BD ( 1) C 1 -Mn 13 / 77. RY*( 1) C 4 2.00 1.88 0.056 4. BD ( 1) C 1 -Mn 13 / 78. RY*( 2) C 4 3.10 3.59 0.097 4. BD ( 1) C 1 -Mn 13 / 86. RY*( 1) C 5 3.41 1.88 0.073 4. BD ( 1) C 1 -Mn 13 / 87. RY*( 2) C 5 3.46 3.59 0.102 4. BD ( 1) C 1 -Mn 13 / 95. RY*( 1) C 6 3.41 1.88 0.073 4. BD ( 1) C 1 -Mn 13 / 96. RY*( 2) C 6 3.46 3.59 0.102 4. BD ( 1) C 1 -Mn 13 /104. RY*( 1) O 7 2.11 3.82 0.082 4. BD ( 1) C 1 -Mn 13 /107. RY*( 4) O 7 1.34 2.55 0.054 4. BD ( 1) C 1 -Mn 13 /113. RY*( 1) O 8 2.11 3.82 0.082 4. BD ( 1) C 1 -Mn 13 /116. RY*( 4) O 8 1.34 2.55 0.054 4. BD ( 1) C 1 -Mn 13 /122. RY*( 1) O 9 2.11 3.82 0.082 4. BD ( 1) C 1 -Mn 13 /125. RY*( 4) O 9 1.34 2.55 0.054 4. BD ( 1) C 1 -Mn 13 /131. RY*( 1) O 10 6.45 3.82 0.144 4. BD ( 1) C 1 -Mn 13 /134. RY*( 4) O 10 0.91 2.55 0.044 4. BD ( 1) C 1 -Mn 13 /140. RY*( 1) O 11 2.11 3.82 0.082 4. BD ( 1) C 1 -Mn 13 /143. RY*( 4) O 11 1.34 2.55 0.054 4. BD ( 1) C 1 -Mn 13 /149. RY*( 1) O 12 2.70 3.82 0.093 4. BD ( 1) C 1 -Mn 13 /152. RY*( 4) O 12 1.52 2.55 0.057 4. BD ( 1) C 1 -Mn 13 /155. RY*( 7) O 12 0.52 3.17 0.037 4. BD ( 1) C 1 -Mn 13 /158. RY*( 1)Mn 13 5.59 10.32 0.220 4. BD ( 1) C 1 -Mn 13 /160. RY*( 3)Mn 13 0.69 1.94 0.034 4. BD ( 1) C 1 -Mn 13 /169. BD*( 3) C 1 - O 10 2.26 1.32 0.050 4. BD ( 1) C 1 -Mn 13 /170. BD*( 1) C 1 -Mn 13 3.53 0.97 0.052 4. BD ( 1) C 1 -Mn 13 /172. BD*( 2) C 2 - O 9 2.67 0.60 0.036 4. BD ( 1) C 1 -Mn 13 /174. BD*( 1) C 2 -Mn 13 4.67 0.97 0.060 4. BD ( 1) C 1 -Mn 13 /176. BD*( 2) C 3 - O 8 2.67 0.60 0.036 4. BD ( 1) C 1 -Mn 13 /178. BD*( 1) C 3 -Mn 13 4.67 0.97 0.060 4. BD ( 1) C 1 -Mn 13 /182. BD*( 1) C 4 -Mn 13 6.18 0.97 0.069 4. BD ( 1) C 1 -Mn 13 /184. BD*( 2) C 5 - O 7 2.67 0.60 0.036 4. BD ( 1) C 1 -Mn 13 /186. BD*( 1) C 5 -Mn 13 4.67 0.97 0.060 4. BD ( 1) C 1 -Mn 13 /188. BD*( 2) C 6 - O 11 2.67 0.60 0.036 4. BD ( 1) C 1 -Mn 13 /190. BD*( 1) C 6 -Mn 13 4.67 0.97 0.060 7. BD ( 3) C 2 - O 9 / 50. RY*( 1) C 1 1.28 2.56 0.051 7. BD ( 3) C 2 - O 9 / 51. RY*( 2) C 1 2.14 4.27 0.086 7. BD ( 3) C 2 - O 9 / 59. RY*( 1) C 2 5.49 2.56 0.106 7. BD ( 3) C 2 - O 9 / 60. RY*( 2) C 2 2.45 4.27 0.091 7. BD ( 3) C 2 - O 9 / 68. RY*( 1) C 3 1.28 2.56 0.051 7. BD ( 3) C 2 - O 9 / 69. RY*( 2) C 3 2.14 4.27 0.086 7. BD ( 3) C 2 - O 9 / 77. RY*( 1) C 4 1.28 2.56 0.051 7. BD ( 3) C 2 - O 9 / 78. RY*( 2) C 4 2.14 4.27 0.086 7. BD ( 3) C 2 - O 9 / 86. RY*( 1) C 5 1.42 2.56 0.054 7. BD ( 3) C 2 - O 9 / 87. RY*( 2) C 5 5.00 4.27 0.131 7. BD ( 3) C 2 - O 9 / 95. RY*( 1) C 6 1.28 2.56 0.051 7. BD ( 3) C 2 - O 9 / 96. RY*( 2) C 6 2.14 4.27 0.086 7. BD ( 3) C 2 - O 9 /104. RY*( 1) O 7 2.18 4.50 0.088 7. BD ( 3) C 2 - O 9 /107. RY*( 4) O 7 1.29 3.23 0.058 7. BD ( 3) C 2 - O 9 /113. RY*( 1) O 8 1.82 4.50 0.081 7. BD ( 3) C 2 - O 9 /116. RY*( 4) O 8 0.88 3.23 0.048 7. BD ( 3) C 2 - O 9 /122. RY*( 1) O 9 1.47 4.50 0.073 7. BD ( 3) C 2 - O 9 /125. RY*( 4) O 9 1.21 3.23 0.056 7. BD ( 3) C 2 - O 9 /131. RY*( 1) O 10 1.82 4.50 0.081 7. BD ( 3) C 2 - O 9 /134. RY*( 4) O 10 0.88 3.23 0.048 7. BD ( 3) C 2 - O 9 /140. RY*( 1) O 11 1.82 4.50 0.081 7. BD ( 3) C 2 - O 9 /143. RY*( 4) O 11 0.88 3.23 0.048 7. BD ( 3) C 2 - O 9 /149. RY*( 1) O 12 1.82 4.50 0.081 7. BD ( 3) C 2 - O 9 /152. RY*( 4) O 12 0.88 3.23 0.048 7. BD ( 3) C 2 - O 9 /158. RY*( 1)Mn 13 5.14 11.00 0.212 7. BD ( 3) C 2 - O 9 /159. RY*( 2)Mn 13 0.71 2.62 0.039 7. BD ( 3) C 2 - O 9 /170. BD*( 1) C 1 -Mn 13 0.91 1.65 0.035 7. BD ( 3) C 2 - O 9 /174. BD*( 1) C 2 -Mn 13 2.77 1.65 0.061 7. BD ( 3) C 2 - O 9 /178. BD*( 1) C 3 -Mn 13 0.91 1.65 0.035 7. BD ( 3) C 2 - O 9 /182. BD*( 1) C 4 -Mn 13 0.91 1.65 0.035 7. BD ( 3) C 2 - O 9 /190. BD*( 1) C 6 -Mn 13 0.91 1.65 0.035 8. BD ( 1) C 2 -Mn 13 / 50. RY*( 1) C 1 3.41 1.88 0.073 8. BD ( 1) C 2 -Mn 13 / 51. RY*( 2) C 1 3.46 3.59 0.102 8. BD ( 1) C 2 -Mn 13 / 59. RY*( 1) C 2 2.23 1.88 0.059 8. BD ( 1) C 2 -Mn 13 / 60. RY*( 2) C 2 2.71 3.59 0.090 8. BD ( 1) C 2 -Mn 13 / 68. RY*( 1) C 3 3.41 1.88 0.073 8. BD ( 1) C 2 -Mn 13 / 69. RY*( 2) C 3 3.46 3.59 0.102 8. BD ( 1) C 2 -Mn 13 / 77. RY*( 1) C 4 3.41 1.88 0.073 8. BD ( 1) C 2 -Mn 13 / 78. RY*( 2) C 4 3.46 3.59 0.102 8. BD ( 1) C 2 -Mn 13 / 86. RY*( 1) C 5 2.00 1.88 0.056 8. BD ( 1) C 2 -Mn 13 / 87. RY*( 2) C 5 3.10 3.59 0.097 8. BD ( 1) C 2 -Mn 13 / 95. RY*( 1) C 6 3.41 1.88 0.073 8. BD ( 1) C 2 -Mn 13 / 96. RY*( 2) C 6 3.46 3.59 0.102 8. BD ( 1) C 2 -Mn 13 /104. RY*( 1) O 7 2.70 3.82 0.093 8. BD ( 1) C 2 -Mn 13 /107. RY*( 4) O 7 1.52 2.55 0.057 8. BD ( 1) C 2 -Mn 13 /110. RY*( 7) O 7 0.52 3.17 0.037 8. BD ( 1) C 2 -Mn 13 /113. RY*( 1) O 8 2.11 3.82 0.082 8. BD ( 1) C 2 -Mn 13 /116. RY*( 4) O 8 1.34 2.55 0.054 8. BD ( 1) C 2 -Mn 13 /122. RY*( 1) O 9 6.45 3.82 0.144 8. BD ( 1) C 2 -Mn 13 /125. RY*( 4) O 9 0.91 2.55 0.044 8. BD ( 1) C 2 -Mn 13 /131. RY*( 1) O 10 2.11 3.82 0.082 8. BD ( 1) C 2 -Mn 13 /134. RY*( 4) O 10 1.34 2.55 0.054 8. BD ( 1) C 2 -Mn 13 /140. RY*( 1) O 11 2.11 3.82 0.082 8. BD ( 1) C 2 -Mn 13 /143. RY*( 4) O 11 1.34 2.55 0.054 8. BD ( 1) C 2 -Mn 13 /149. RY*( 1) O 12 2.11 3.82 0.082 8. BD ( 1) C 2 -Mn 13 /152. RY*( 4) O 12 1.34 2.55 0.054 8. BD ( 1) C 2 -Mn 13 /158. RY*( 1)Mn 13 5.59 10.32 0.220 8. BD ( 1) C 2 -Mn 13 /159. RY*( 2)Mn 13 0.52 1.94 0.029 8. BD ( 1) C 2 -Mn 13 /168. BD*( 2) C 1 - O 10 2.67 0.60 0.036 8. BD ( 1) C 2 -Mn 13 /170. BD*( 1) C 1 -Mn 13 4.67 0.97 0.060 8. BD ( 1) C 2 -Mn 13 /173. BD*( 3) C 2 - O 9 2.26 1.32 0.050 8. BD ( 1) C 2 -Mn 13 /174. BD*( 1) C 2 -Mn 13 3.53 0.97 0.052 8. BD ( 1) C 2 -Mn 13 /175. BD*( 1) C 3 - O 8 2.67 0.60 0.036 8. BD ( 1) C 2 -Mn 13 /178. BD*( 1) C 3 -Mn 13 4.67 0.97 0.060 8. BD ( 1) C 2 -Mn 13 /180. BD*( 2) C 4 - O 12 2.67 0.60 0.036 8. BD ( 1) C 2 -Mn 13 /182. BD*( 1) C 4 -Mn 13 4.67 0.97 0.060 8. BD ( 1) C 2 -Mn 13 /186. BD*( 1) C 5 -Mn 13 6.18 0.97 0.069 8. BD ( 1) C 2 -Mn 13 /187. BD*( 1) C 6 - O 11 2.67 0.60 0.036 8. BD ( 1) C 2 -Mn 13 /190. BD*( 1) C 6 -Mn 13 4.67 0.97 0.060 11. BD ( 3) C 3 - O 8 / 50. RY*( 1) C 1 1.28 2.56 0.051 11. BD ( 3) C 3 - O 8 / 51. RY*( 2) C 1 2.14 4.27 0.086 11. BD ( 3) C 3 - O 8 / 59. RY*( 1) C 2 1.28 2.56 0.051 11. BD ( 3) C 3 - O 8 / 60. RY*( 2) C 2 2.14 4.27 0.086 11. BD ( 3) C 3 - O 8 / 68. RY*( 1) C 3 5.49 2.56 0.106 11. BD ( 3) C 3 - O 8 / 69. RY*( 2) C 3 2.45 4.27 0.091 11. BD ( 3) C 3 - O 8 / 77. RY*( 1) C 4 1.28 2.56 0.051 11. BD ( 3) C 3 - O 8 / 78. RY*( 2) C 4 2.14 4.27 0.086 11. BD ( 3) C 3 - O 8 / 86. RY*( 1) C 5 1.28 2.56 0.051 11. BD ( 3) C 3 - O 8 / 87. RY*( 2) C 5 2.14 4.27 0.086 11. BD ( 3) C 3 - O 8 / 95. RY*( 1) C 6 1.42 2.56 0.054 11. BD ( 3) C 3 - O 8 / 96. RY*( 2) C 6 5.00 4.27 0.131 11. BD ( 3) C 3 - O 8 /104. RY*( 1) O 7 1.82 4.50 0.081 11. BD ( 3) C 3 - O 8 /107. RY*( 4) O 7 0.88 3.23 0.048 11. BD ( 3) C 3 - O 8 /113. RY*( 1) O 8 1.47 4.50 0.073 11. BD ( 3) C 3 - O 8 /116. RY*( 4) O 8 1.21 3.23 0.056 11. BD ( 3) C 3 - O 8 /122. RY*( 1) O 9 1.82 4.50 0.081 11. BD ( 3) C 3 - O 8 /125. RY*( 4) O 9 0.88 3.23 0.048 11. BD ( 3) C 3 - O 8 /131. RY*( 1) O 10 1.82 4.50 0.081 11. BD ( 3) C 3 - O 8 /134. RY*( 4) O 10 0.88 3.23 0.048 11. BD ( 3) C 3 - O 8 /140. RY*( 1) O 11 2.18 4.50 0.088 11. BD ( 3) C 3 - O 8 /143. RY*( 4) O 11 1.29 3.23 0.058 11. BD ( 3) C 3 - O 8 /149. RY*( 1) O 12 1.82 4.50 0.081 11. BD ( 3) C 3 - O 8 /152. RY*( 4) O 12 0.88 3.23 0.048 11. BD ( 3) C 3 - O 8 /158. RY*( 1)Mn 13 5.14 11.00 0.212 11. BD ( 3) C 3 - O 8 /159. RY*( 2)Mn 13 0.71 2.62 0.039 11. BD ( 3) C 3 - O 8 /170. BD*( 1) C 1 -Mn 13 0.91 1.65 0.035 11. BD ( 3) C 3 - O 8 /174. BD*( 1) C 2 -Mn 13 0.91 1.65 0.035 11. BD ( 3) C 3 - O 8 /178. BD*( 1) C 3 -Mn 13 2.77 1.65 0.061 11. BD ( 3) C 3 - O 8 /182. BD*( 1) C 4 -Mn 13 0.91 1.65 0.035 11. BD ( 3) C 3 - O 8 /186. BD*( 1) C 5 -Mn 13 0.91 1.65 0.035 12. BD ( 1) C 3 -Mn 13 / 50. RY*( 1) C 1 3.41 1.88 0.073 12. BD ( 1) C 3 -Mn 13 / 51. RY*( 2) C 1 3.46 3.59 0.102 12. BD ( 1) C 3 -Mn 13 / 59. RY*( 1) C 2 3.41 1.88 0.073 12. BD ( 1) C 3 -Mn 13 / 60. RY*( 2) C 2 3.46 3.59 0.102 12. BD ( 1) C 3 -Mn 13 / 68. RY*( 1) C 3 2.23 1.88 0.059 12. BD ( 1) C 3 -Mn 13 / 69. RY*( 2) C 3 2.71 3.59 0.090 12. BD ( 1) C 3 -Mn 13 / 77. RY*( 1) C 4 3.41 1.88 0.073 12. BD ( 1) C 3 -Mn 13 / 78. RY*( 2) C 4 3.46 3.59 0.102 12. BD ( 1) C 3 -Mn 13 / 86. RY*( 1) C 5 3.41 1.88 0.073 12. BD ( 1) C 3 -Mn 13 / 87. RY*( 2) C 5 3.46 3.59 0.102 12. BD ( 1) C 3 -Mn 13 / 95. RY*( 1) C 6 2.00 1.88 0.056 12. BD ( 1) C 3 -Mn 13 / 96. RY*( 2) C 6 3.10 3.59 0.097 12. BD ( 1) C 3 -Mn 13 /104. RY*( 1) O 7 2.11 3.82 0.082 12. BD ( 1) C 3 -Mn 13 /107. RY*( 4) O 7 1.34 2.55 0.054 12. BD ( 1) C 3 -Mn 13 /113. RY*( 1) O 8 6.45 3.82 0.144 12. BD ( 1) C 3 -Mn 13 /116. RY*( 4) O 8 0.91 2.55 0.044 12. BD ( 1) C 3 -Mn 13 /122. RY*( 1) O 9 2.11 3.82 0.082 12. BD ( 1) C 3 -Mn 13 /125. RY*( 4) O 9 1.34 2.55 0.054 12. BD ( 1) C 3 -Mn 13 /131. RY*( 1) O 10 2.11 3.82 0.082 12. BD ( 1) C 3 -Mn 13 /134. RY*( 4) O 10 1.34 2.55 0.054 12. BD ( 1) C 3 -Mn 13 /140. RY*( 1) O 11 2.70 3.82 0.093 12. BD ( 1) C 3 -Mn 13 /143. RY*( 4) O 11 1.52 2.55 0.057 12. BD ( 1) C 3 -Mn 13 /146. RY*( 7) O 11 0.52 3.17 0.037 12. BD ( 1) C 3 -Mn 13 /149. RY*( 1) O 12 2.11 3.82 0.082 12. BD ( 1) C 3 -Mn 13 /152. RY*( 4) O 12 1.34 2.55 0.054 12. BD ( 1) C 3 -Mn 13 /158. RY*( 1)Mn 13 5.59 10.32 0.220 12. BD ( 1) C 3 -Mn 13 /159. RY*( 2)Mn 13 0.52 1.94 0.029 12. BD ( 1) C 3 -Mn 13 /167. BD*( 1) C 1 - O 10 2.67 0.60 0.036 12. BD ( 1) C 3 -Mn 13 /170. BD*( 1) C 1 -Mn 13 4.67 0.97 0.060 12. BD ( 1) C 3 -Mn 13 /171. BD*( 1) C 2 - O 9 2.67 0.60 0.036 12. BD ( 1) C 3 -Mn 13 /174. BD*( 1) C 2 -Mn 13 4.67 0.97 0.060 12. BD ( 1) C 3 -Mn 13 /177. BD*( 3) C 3 - O 8 2.26 1.32 0.050 12. BD ( 1) C 3 -Mn 13 /178. BD*( 1) C 3 -Mn 13 3.53 0.97 0.052 12. BD ( 1) C 3 -Mn 13 /179. BD*( 1) C 4 - O 12 2.67 0.60 0.036 12. BD ( 1) C 3 -Mn 13 /182. BD*( 1) C 4 -Mn 13 4.67 0.97 0.060 12. BD ( 1) C 3 -Mn 13 /183. BD*( 1) C 5 - O 7 2.67 0.60 0.036 12. BD ( 1) C 3 -Mn 13 /186. BD*( 1) C 5 -Mn 13 4.67 0.97 0.060 12. BD ( 1) C 3 -Mn 13 /190. BD*( 1) C 6 -Mn 13 6.18 0.97 0.069 15. BD ( 3) C 4 - O 12 / 50. RY*( 1) C 1 1.42 2.56 0.054 15. BD ( 3) C 4 - O 12 / 51. RY*( 2) C 1 5.00 4.27 0.131 15. BD ( 3) C 4 - O 12 / 59. RY*( 1) C 2 1.28 2.56 0.051 15. BD ( 3) C 4 - O 12 / 60. RY*( 2) C 2 2.14 4.27 0.086 15. BD ( 3) C 4 - O 12 / 68. RY*( 1) C 3 1.28 2.56 0.051 15. BD ( 3) C 4 - O 12 / 69. RY*( 2) C 3 2.14 4.27 0.086 15. BD ( 3) C 4 - O 12 / 77. RY*( 1) C 4 5.49 2.56 0.106 15. BD ( 3) C 4 - O 12 / 78. RY*( 2) C 4 2.45 4.27 0.091 15. BD ( 3) C 4 - O 12 / 86. RY*( 1) C 5 1.28 2.56 0.051 15. BD ( 3) C 4 - O 12 / 87. RY*( 2) C 5 2.14 4.27 0.086 15. BD ( 3) C 4 - O 12 / 95. RY*( 1) C 6 1.28 2.56 0.051 15. BD ( 3) C 4 - O 12 / 96. RY*( 2) C 6 2.14 4.27 0.086 15. BD ( 3) C 4 - O 12 /104. RY*( 1) O 7 1.82 4.50 0.081 15. BD ( 3) C 4 - O 12 /107. RY*( 4) O 7 0.88 3.23 0.048 15. BD ( 3) C 4 - O 12 /113. RY*( 1) O 8 1.82 4.50 0.081 15. BD ( 3) C 4 - O 12 /116. RY*( 4) O 8 0.88 3.23 0.048 15. BD ( 3) C 4 - O 12 /122. RY*( 1) O 9 1.82 4.50 0.081 15. BD ( 3) C 4 - O 12 /125. RY*( 4) O 9 0.88 3.23 0.048 15. BD ( 3) C 4 - O 12 /131. RY*( 1) O 10 2.18 4.50 0.088 15. BD ( 3) C 4 - O 12 /134. RY*( 4) O 10 1.29 3.23 0.058 15. BD ( 3) C 4 - O 12 /140. RY*( 1) O 11 1.82 4.50 0.081 15. BD ( 3) C 4 - O 12 /143. RY*( 4) O 11 0.88 3.23 0.048 15. BD ( 3) C 4 - O 12 /149. RY*( 1) O 12 1.47 4.50 0.073 15. BD ( 3) C 4 - O 12 /152. RY*( 4) O 12 1.21 3.23 0.056 15. BD ( 3) C 4 - O 12 /158. RY*( 1)Mn 13 5.14 11.00 0.212 15. BD ( 3) C 4 - O 12 /160. RY*( 3)Mn 13 0.95 2.62 0.045 15. BD ( 3) C 4 - O 12 /174. BD*( 1) C 2 -Mn 13 0.91 1.65 0.035 15. BD ( 3) C 4 - O 12 /178. BD*( 1) C 3 -Mn 13 0.91 1.65 0.035 15. BD ( 3) C 4 - O 12 /182. BD*( 1) C 4 -Mn 13 2.77 1.65 0.061 15. BD ( 3) C 4 - O 12 /186. BD*( 1) C 5 -Mn 13 0.91 1.65 0.035 15. BD ( 3) C 4 - O 12 /190. BD*( 1) C 6 -Mn 13 0.91 1.65 0.035 16. BD ( 1) C 4 -Mn 13 / 50. RY*( 1) C 1 2.00 1.88 0.056 16. BD ( 1) C 4 -Mn 13 / 51. RY*( 2) C 1 3.10 3.59 0.097 16. BD ( 1) C 4 -Mn 13 / 59. RY*( 1) C 2 3.41 1.88 0.073 16. BD ( 1) C 4 -Mn 13 / 60. RY*( 2) C 2 3.46 3.59 0.102 16. BD ( 1) C 4 -Mn 13 / 68. RY*( 1) C 3 3.41 1.88 0.073 16. BD ( 1) C 4 -Mn 13 / 69. RY*( 2) C 3 3.46 3.59 0.102 16. BD ( 1) C 4 -Mn 13 / 77. RY*( 1) C 4 2.23 1.88 0.059 16. BD ( 1) C 4 -Mn 13 / 78. RY*( 2) C 4 2.71 3.59 0.090 16. BD ( 1) C 4 -Mn 13 / 86. RY*( 1) C 5 3.41 1.88 0.073 16. BD ( 1) C 4 -Mn 13 / 87. RY*( 2) C 5 3.46 3.59 0.102 16. BD ( 1) C 4 -Mn 13 / 95. RY*( 1) C 6 3.41 1.88 0.073 16. BD ( 1) C 4 -Mn 13 / 96. RY*( 2) C 6 3.46 3.59 0.102 16. BD ( 1) C 4 -Mn 13 /104. RY*( 1) O 7 2.11 3.82 0.082 16. BD ( 1) C 4 -Mn 13 /107. RY*( 4) O 7 1.34 2.55 0.054 16. BD ( 1) C 4 -Mn 13 /113. RY*( 1) O 8 2.11 3.82 0.082 16. BD ( 1) C 4 -Mn 13 /116. RY*( 4) O 8 1.34 2.55 0.054 16. BD ( 1) C 4 -Mn 13 /122. RY*( 1) O 9 2.11 3.82 0.082 16. BD ( 1) C 4 -Mn 13 /125. RY*( 4) O 9 1.34 2.55 0.054 16. BD ( 1) C 4 -Mn 13 /131. RY*( 1) O 10 2.70 3.82 0.093 16. BD ( 1) C 4 -Mn 13 /134. RY*( 4) O 10 1.52 2.55 0.057 16. BD ( 1) C 4 -Mn 13 /137. RY*( 7) O 10 0.52 3.17 0.037 16. BD ( 1) C 4 -Mn 13 /140. RY*( 1) O 11 2.11 3.82 0.082 16. BD ( 1) C 4 -Mn 13 /143. RY*( 4) O 11 1.34 2.55 0.054 16. BD ( 1) C 4 -Mn 13 /149. RY*( 1) O 12 6.45 3.82 0.144 16. BD ( 1) C 4 -Mn 13 /152. RY*( 4) O 12 0.91 2.55 0.044 16. BD ( 1) C 4 -Mn 13 /158. RY*( 1)Mn 13 5.59 10.32 0.220 16. BD ( 1) C 4 -Mn 13 /160. RY*( 3)Mn 13 0.69 1.94 0.034 16. BD ( 1) C 4 -Mn 13 /170. BD*( 1) C 1 -Mn 13 6.18 0.97 0.069 16. BD ( 1) C 4 -Mn 13 /172. BD*( 2) C 2 - O 9 2.67 0.60 0.036 16. BD ( 1) C 4 -Mn 13 /174. BD*( 1) C 2 -Mn 13 4.67 0.97 0.060 16. BD ( 1) C 4 -Mn 13 /176. BD*( 2) C 3 - O 8 2.67 0.60 0.036 16. BD ( 1) C 4 -Mn 13 /178. BD*( 1) C 3 -Mn 13 4.67 0.97 0.060 16. BD ( 1) C 4 -Mn 13 /181. BD*( 3) C 4 - O 12 2.26 1.32 0.050 16. BD ( 1) C 4 -Mn 13 /182. BD*( 1) C 4 -Mn 13 3.53 0.97 0.052 16. BD ( 1) C 4 -Mn 13 /184. BD*( 2) C 5 - O 7 2.67 0.60 0.036 16. BD ( 1) C 4 -Mn 13 /186. BD*( 1) C 5 -Mn 13 4.67 0.97 0.060 16. BD ( 1) C 4 -Mn 13 /188. BD*( 2) C 6 - O 11 2.67 0.60 0.036 16. BD ( 1) C 4 -Mn 13 /190. BD*( 1) C 6 -Mn 13 4.67 0.97 0.060 19. BD ( 3) C 5 - O 7 / 50. RY*( 1) C 1 1.28 2.56 0.051 19. BD ( 3) C 5 - O 7 / 51. RY*( 2) C 1 2.14 4.27 0.086 19. BD ( 3) C 5 - O 7 / 59. RY*( 1) C 2 1.42 2.56 0.054 19. BD ( 3) C 5 - O 7 / 60. RY*( 2) C 2 5.00 4.27 0.131 19. BD ( 3) C 5 - O 7 / 68. RY*( 1) C 3 1.28 2.56 0.051 19. BD ( 3) C 5 - O 7 / 69. RY*( 2) C 3 2.14 4.27 0.086 19. BD ( 3) C 5 - O 7 / 77. RY*( 1) C 4 1.28 2.56 0.051 19. BD ( 3) C 5 - O 7 / 78. RY*( 2) C 4 2.14 4.27 0.086 19. BD ( 3) C 5 - O 7 / 86. RY*( 1) C 5 5.49 2.56 0.106 19. BD ( 3) C 5 - O 7 / 87. RY*( 2) C 5 2.45 4.27 0.091 19. BD ( 3) C 5 - O 7 / 95. RY*( 1) C 6 1.28 2.56 0.051 19. BD ( 3) C 5 - O 7 / 96. RY*( 2) C 6 2.14 4.27 0.086 19. BD ( 3) C 5 - O 7 /104. RY*( 1) O 7 1.47 4.50 0.073 19. BD ( 3) C 5 - O 7 /107. RY*( 4) O 7 1.21 3.23 0.056 19. BD ( 3) C 5 - O 7 /113. RY*( 1) O 8 1.82 4.50 0.081 19. BD ( 3) C 5 - O 7 /116. RY*( 4) O 8 0.88 3.23 0.048 19. BD ( 3) C 5 - O 7 /122. RY*( 1) O 9 2.18 4.50 0.088 19. BD ( 3) C 5 - O 7 /125. RY*( 4) O 9 1.29 3.23 0.058 19. BD ( 3) C 5 - O 7 /131. RY*( 1) O 10 1.82 4.50 0.081 19. BD ( 3) C 5 - O 7 /134. RY*( 4) O 10 0.88 3.23 0.048 19. BD ( 3) C 5 - O 7 /140. RY*( 1) O 11 1.82 4.50 0.081 19. BD ( 3) C 5 - O 7 /143. RY*( 4) O 11 0.88 3.23 0.048 19. BD ( 3) C 5 - O 7 /149. RY*( 1) O 12 1.82 4.50 0.081 19. BD ( 3) C 5 - O 7 /152. RY*( 4) O 12 0.88 3.23 0.048 19. BD ( 3) C 5 - O 7 /158. RY*( 1)Mn 13 5.14 11.00 0.212 19. BD ( 3) C 5 - O 7 /159. RY*( 2)Mn 13 0.71 2.62 0.039 19. BD ( 3) C 5 - O 7 /170. BD*( 1) C 1 -Mn 13 0.91 1.65 0.035 19. BD ( 3) C 5 - O 7 /178. BD*( 1) C 3 -Mn 13 0.91 1.65 0.035 19. BD ( 3) C 5 - O 7 /182. BD*( 1) C 4 -Mn 13 0.91 1.65 0.035 19. BD ( 3) C 5 - O 7 /186. BD*( 1) C 5 -Mn 13 2.77 1.65 0.061 19. BD ( 3) C 5 - O 7 /190. BD*( 1) C 6 -Mn 13 0.91 1.65 0.035 20. BD ( 1) C 5 -Mn 13 / 50. RY*( 1) C 1 3.41 1.88 0.073 20. BD ( 1) C 5 -Mn 13 / 51. RY*( 2) C 1 3.46 3.59 0.102 20. BD ( 1) C 5 -Mn 13 / 59. RY*( 1) C 2 2.00 1.88 0.056 20. BD ( 1) C 5 -Mn 13 / 60. RY*( 2) C 2 3.10 3.59 0.097 20. BD ( 1) C 5 -Mn 13 / 68. RY*( 1) C 3 3.41 1.88 0.073 20. BD ( 1) C 5 -Mn 13 / 69. RY*( 2) C 3 3.46 3.59 0.102 20. BD ( 1) C 5 -Mn 13 / 77. RY*( 1) C 4 3.41 1.88 0.073 20. BD ( 1) C 5 -Mn 13 / 78. RY*( 2) C 4 3.46 3.59 0.102 20. BD ( 1) C 5 -Mn 13 / 86. RY*( 1) C 5 2.23 1.88 0.059 20. BD ( 1) C 5 -Mn 13 / 87. RY*( 2) C 5 2.71 3.59 0.090 20. BD ( 1) C 5 -Mn 13 / 95. RY*( 1) C 6 3.41 1.88 0.073 20. BD ( 1) C 5 -Mn 13 / 96. RY*( 2) C 6 3.46 3.59 0.102 20. BD ( 1) C 5 -Mn 13 /104. RY*( 1) O 7 6.45 3.82 0.144 20. BD ( 1) C 5 -Mn 13 /107. RY*( 4) O 7 0.91 2.55 0.044 20. BD ( 1) C 5 -Mn 13 /113. RY*( 1) O 8 2.11 3.82 0.082 20. BD ( 1) C 5 -Mn 13 /116. RY*( 4) O 8 1.34 2.55 0.054 20. BD ( 1) C 5 -Mn 13 /122. RY*( 1) O 9 2.70 3.82 0.093 20. BD ( 1) C 5 -Mn 13 /125. RY*( 4) O 9 1.52 2.55 0.057 20. BD ( 1) C 5 -Mn 13 /128. RY*( 7) O 9 0.52 3.17 0.037 20. BD ( 1) C 5 -Mn 13 /131. RY*( 1) O 10 2.11 3.82 0.082 20. BD ( 1) C 5 -Mn 13 /134. RY*( 4) O 10 1.34 2.55 0.054 20. BD ( 1) C 5 -Mn 13 /140. RY*( 1) O 11 2.11 3.82 0.082 20. BD ( 1) C 5 -Mn 13 /143. RY*( 4) O 11 1.34 2.55 0.054 20. BD ( 1) C 5 -Mn 13 /149. RY*( 1) O 12 2.11 3.82 0.082 20. BD ( 1) C 5 -Mn 13 /152. RY*( 4) O 12 1.34 2.55 0.054 20. BD ( 1) C 5 -Mn 13 /158. RY*( 1)Mn 13 5.59 10.32 0.220 20. BD ( 1) C 5 -Mn 13 /159. RY*( 2)Mn 13 0.52 1.94 0.029 20. BD ( 1) C 5 -Mn 13 /168. BD*( 2) C 1 - O 10 2.67 0.60 0.036 20. BD ( 1) C 5 -Mn 13 /170. BD*( 1) C 1 -Mn 13 4.67 0.97 0.060 20. BD ( 1) C 5 -Mn 13 /174. BD*( 1) C 2 -Mn 13 6.18 0.97 0.069 20. BD ( 1) C 5 -Mn 13 /175. BD*( 1) C 3 - O 8 2.67 0.60 0.036 20. BD ( 1) C 5 -Mn 13 /178. BD*( 1) C 3 -Mn 13 4.67 0.97 0.060 20. BD ( 1) C 5 -Mn 13 /180. BD*( 2) C 4 - O 12 2.67 0.60 0.036 20. BD ( 1) C 5 -Mn 13 /182. BD*( 1) C 4 -Mn 13 4.67 0.97 0.060 20. BD ( 1) C 5 -Mn 13 /185. BD*( 3) C 5 - O 7 2.26 1.32 0.050 20. BD ( 1) C 5 -Mn 13 /186. BD*( 1) C 5 -Mn 13 3.53 0.97 0.052 20. BD ( 1) C 5 -Mn 13 /187. BD*( 1) C 6 - O 11 2.67 0.60 0.036 20. BD ( 1) C 5 -Mn 13 /190. BD*( 1) C 6 -Mn 13 4.67 0.97 0.060 23. BD ( 3) C 6 - O 11 / 50. RY*( 1) C 1 1.28 2.56 0.051 23. BD ( 3) C 6 - O 11 / 51. RY*( 2) C 1 2.14 4.27 0.086 23. BD ( 3) C 6 - O 11 / 59. RY*( 1) C 2 1.28 2.56 0.051 23. BD ( 3) C 6 - O 11 / 60. RY*( 2) C 2 2.14 4.27 0.086 23. BD ( 3) C 6 - O 11 / 68. RY*( 1) C 3 1.42 2.56 0.054 23. BD ( 3) C 6 - O 11 / 69. RY*( 2) C 3 5.00 4.27 0.131 23. BD ( 3) C 6 - O 11 / 77. RY*( 1) C 4 1.28 2.56 0.051 23. BD ( 3) C 6 - O 11 / 78. RY*( 2) C 4 2.14 4.27 0.086 23. BD ( 3) C 6 - O 11 / 86. RY*( 1) C 5 1.28 2.56 0.051 23. BD ( 3) C 6 - O 11 / 87. RY*( 2) C 5 2.14 4.27 0.086 23. BD ( 3) C 6 - O 11 / 95. RY*( 1) C 6 5.49 2.56 0.106 23. BD ( 3) C 6 - O 11 / 96. RY*( 2) C 6 2.45 4.27 0.091 23. BD ( 3) C 6 - O 11 /104. RY*( 1) O 7 1.82 4.50 0.081 23. BD ( 3) C 6 - O 11 /107. RY*( 4) O 7 0.88 3.23 0.048 23. BD ( 3) C 6 - O 11 /113. RY*( 1) O 8 2.18 4.50 0.088 23. BD ( 3) C 6 - O 11 /116. RY*( 4) O 8 1.29 3.23 0.058 23. BD ( 3) C 6 - O 11 /122. RY*( 1) O 9 1.82 4.50 0.081 23. BD ( 3) C 6 - O 11 /125. RY*( 4) O 9 0.88 3.23 0.048 23. BD ( 3) C 6 - O 11 /131. RY*( 1) O 10 1.82 4.50 0.081 23. BD ( 3) C 6 - O 11 /134. RY*( 4) O 10 0.88 3.23 0.048 23. BD ( 3) C 6 - O 11 /140. RY*( 1) O 11 1.47 4.50 0.073 23. BD ( 3) C 6 - O 11 /143. RY*( 4) O 11 1.21 3.23 0.056 23. BD ( 3) C 6 - O 11 /149. RY*( 1) O 12 1.82 4.50 0.081 23. BD ( 3) C 6 - O 11 /152. RY*( 4) O 12 0.88 3.23 0.048 23. BD ( 3) C 6 - O 11 /158. RY*( 1)Mn 13 5.14 11.00 0.212 23. BD ( 3) C 6 - O 11 /159. RY*( 2)Mn 13 0.71 2.62 0.039 23. BD ( 3) C 6 - O 11 /170. BD*( 1) C 1 -Mn 13 0.91 1.65 0.035 23. BD ( 3) C 6 - O 11 /174. BD*( 1) C 2 -Mn 13 0.91 1.65 0.035 23. BD ( 3) C 6 - O 11 /182. BD*( 1) C 4 -Mn 13 0.91 1.65 0.035 23. BD ( 3) C 6 - O 11 /186. BD*( 1) C 5 -Mn 13 0.91 1.65 0.035 23. BD ( 3) C 6 - O 11 /190. BD*( 1) C 6 -Mn 13 2.77 1.65 0.061 24. BD ( 1) C 6 -Mn 13 / 50. RY*( 1) C 1 3.41 1.88 0.073 24. BD ( 1) C 6 -Mn 13 / 51. RY*( 2) C 1 3.46 3.59 0.102 24. BD ( 1) C 6 -Mn 13 / 59. RY*( 1) C 2 3.41 1.88 0.073 24. BD ( 1) C 6 -Mn 13 / 60. RY*( 2) C 2 3.46 3.59 0.102 24. BD ( 1) C 6 -Mn 13 / 68. RY*( 1) C 3 2.00 1.88 0.056 24. BD ( 1) C 6 -Mn 13 / 69. RY*( 2) C 3 3.10 3.59 0.097 24. BD ( 1) C 6 -Mn 13 / 77. RY*( 1) C 4 3.41 1.88 0.073 24. BD ( 1) C 6 -Mn 13 / 78. RY*( 2) C 4 3.46 3.59 0.102 24. BD ( 1) C 6 -Mn 13 / 86. RY*( 1) C 5 3.41 1.88 0.073 24. BD ( 1) C 6 -Mn 13 / 87. RY*( 2) C 5 3.46 3.59 0.102 24. BD ( 1) C 6 -Mn 13 / 95. RY*( 1) C 6 2.23 1.88 0.059 24. BD ( 1) C 6 -Mn 13 / 96. RY*( 2) C 6 2.71 3.59 0.090 24. BD ( 1) C 6 -Mn 13 /104. RY*( 1) O 7 2.11 3.82 0.082 24. BD ( 1) C 6 -Mn 13 /107. RY*( 4) O 7 1.34 2.55 0.054 24. BD ( 1) C 6 -Mn 13 /113. RY*( 1) O 8 2.70 3.82 0.093 24. BD ( 1) C 6 -Mn 13 /116. RY*( 4) O 8 1.52 2.55 0.057 24. BD ( 1) C 6 -Mn 13 /119. RY*( 7) O 8 0.52 3.17 0.037 24. BD ( 1) C 6 -Mn 13 /122. RY*( 1) O 9 2.11 3.82 0.082 24. BD ( 1) C 6 -Mn 13 /125. RY*( 4) O 9 1.34 2.55 0.054 24. BD ( 1) C 6 -Mn 13 /131. RY*( 1) O 10 2.11 3.82 0.082 24. BD ( 1) C 6 -Mn 13 /134. RY*( 4) O 10 1.34 2.55 0.054 24. BD ( 1) C 6 -Mn 13 /140. RY*( 1) O 11 6.45 3.82 0.144 24. BD ( 1) C 6 -Mn 13 /143. RY*( 4) O 11 0.91 2.55 0.044 24. BD ( 1) C 6 -Mn 13 /149. RY*( 1) O 12 2.11 3.82 0.082 24. BD ( 1) C 6 -Mn 13 /152. RY*( 4) O 12 1.34 2.55 0.054 24. BD ( 1) C 6 -Mn 13 /158. RY*( 1)Mn 13 5.59 10.32 0.220 24. BD ( 1) C 6 -Mn 13 /159. RY*( 2)Mn 13 0.52 1.94 0.029 24. BD ( 1) C 6 -Mn 13 /167. BD*( 1) C 1 - O 10 2.67 0.60 0.036 24. BD ( 1) C 6 -Mn 13 /170. BD*( 1) C 1 -Mn 13 4.67 0.97 0.060 24. BD ( 1) C 6 -Mn 13 /171. BD*( 1) C 2 - O 9 2.67 0.60 0.036 24. BD ( 1) C 6 -Mn 13 /174. BD*( 1) C 2 -Mn 13 4.67 0.97 0.060 24. BD ( 1) C 6 -Mn 13 /178. BD*( 1) C 3 -Mn 13 6.18 0.97 0.069 24. BD ( 1) C 6 -Mn 13 /179. BD*( 1) C 4 - O 12 2.67 0.60 0.036 24. BD ( 1) C 6 -Mn 13 /182. BD*( 1) C 4 -Mn 13 4.67 0.97 0.060 24. BD ( 1) C 6 -Mn 13 /183. BD*( 1) C 5 - O 7 2.67 0.60 0.036 24. BD ( 1) C 6 -Mn 13 /186. BD*( 1) C 5 -Mn 13 4.67 0.97 0.060 24. BD ( 1) C 6 -Mn 13 /189. BD*( 3) C 6 - O 11 2.26 1.32 0.050 24. BD ( 1) C 6 -Mn 13 /190. BD*( 1) C 6 -Mn 13 3.53 0.97 0.052 25. CR ( 1) C 1 /134. RY*( 4) O 10 0.52 12.16 0.071 25. CR ( 1) C 1 /170. BD*( 1) C 1 -Mn 13 1.09 10.57 0.098 26. CR ( 1) C 2 /125. RY*( 4) O 9 0.52 12.16 0.071 26. CR ( 1) C 2 /174. BD*( 1) C 2 -Mn 13 1.09 10.57 0.098 27. CR ( 1) C 3 /116. RY*( 4) O 8 0.52 12.16 0.071 27. CR ( 1) C 3 /178. BD*( 1) C 3 -Mn 13 1.09 10.57 0.098 28. CR ( 1) C 4 /152. RY*( 4) O 12 0.52 12.16 0.071 28. CR ( 1) C 4 /182. BD*( 1) C 4 -Mn 13 1.09 10.57 0.098 29. CR ( 1) C 5 /107. RY*( 4) O 7 0.52 12.16 0.071 29. CR ( 1) C 5 /186. BD*( 1) C 5 -Mn 13 1.09 10.57 0.098 30. CR ( 1) C 6 /143. RY*( 4) O 11 0.52 12.16 0.071 30. CR ( 1) C 6 /190. BD*( 1) C 6 -Mn 13 1.09 10.57 0.098 31. CR ( 1) O 7 / 86. RY*( 1) C 5 8.24 20.26 0.366 31. CR ( 1) O 7 /186. BD*( 1) C 5 -Mn 13 0.90 19.35 0.120 32. CR ( 1) O 8 / 68. RY*( 1) C 3 8.24 20.26 0.366 32. CR ( 1) O 8 /178. BD*( 1) C 3 -Mn 13 0.90 19.35 0.120 33. CR ( 1) O 9 / 59. RY*( 1) C 2 8.24 20.26 0.366 33. CR ( 1) O 9 /174. BD*( 1) C 2 -Mn 13 0.90 19.35 0.120 34. CR ( 1) O 10 / 50. RY*( 1) C 1 8.24 20.26 0.366 34. CR ( 1) O 10 /170. BD*( 1) C 1 -Mn 13 0.90 19.35 0.120 35. CR ( 1) O 11 / 95. RY*( 1) C 6 8.24 20.26 0.366 35. CR ( 1) O 11 /190. BD*( 1) C 6 -Mn 13 0.90 19.35 0.120 36. CR ( 1) O 12 / 77. RY*( 1) C 4 8.24 20.26 0.366 36. CR ( 1) O 12 /182. BD*( 1) C 4 -Mn 13 0.90 19.35 0.120 37. CR ( 1)Mn 13 / 50. RY*( 1) C 1 5.84 4.33 0.142 37. CR ( 1)Mn 13 / 51. RY*( 2) C 1 4.40 6.05 0.146 37. CR ( 1)Mn 13 / 59. RY*( 1) C 2 5.84 4.33 0.142 37. CR ( 1)Mn 13 / 60. RY*( 2) C 2 4.40 6.05 0.146 37. CR ( 1)Mn 13 / 68. RY*( 1) C 3 5.84 4.33 0.142 37. CR ( 1)Mn 13 / 69. RY*( 2) C 3 4.40 6.05 0.146 37. CR ( 1)Mn 13 / 77. RY*( 1) C 4 5.84 4.33 0.142 37. CR ( 1)Mn 13 / 78. RY*( 2) C 4 4.40 6.05 0.146 37. CR ( 1)Mn 13 / 86. RY*( 1) C 5 5.84 4.33 0.142 37. CR ( 1)Mn 13 / 87. RY*( 2) C 5 4.40 6.05 0.146 37. CR ( 1)Mn 13 / 95. RY*( 1) C 6 5.84 4.33 0.142 37. CR ( 1)Mn 13 / 96. RY*( 2) C 6 4.40 6.05 0.146 37. CR ( 1)Mn 13 /104. RY*( 1) O 7 2.13 6.27 0.104 37. CR ( 1)Mn 13 /107. RY*( 4) O 7 1.18 5.01 0.069 37. CR ( 1)Mn 13 /113. RY*( 1) O 8 2.13 6.27 0.104 37. CR ( 1)Mn 13 /116. RY*( 4) O 8 1.18 5.01 0.069 37. CR ( 1)Mn 13 /122. RY*( 1) O 9 2.13 6.27 0.104 37. CR ( 1)Mn 13 /125. RY*( 4) O 9 1.18 5.01 0.069 37. CR ( 1)Mn 13 /131. RY*( 1) O 10 2.13 6.27 0.104 37. CR ( 1)Mn 13 /134. RY*( 4) O 10 1.18 5.01 0.069 37. CR ( 1)Mn 13 /140. RY*( 1) O 11 2.13 6.27 0.104 37. CR ( 1)Mn 13 /143. RY*( 4) O 11 1.18 5.01 0.069 37. CR ( 1)Mn 13 /149. RY*( 1) O 12 2.13 6.27 0.104 37. CR ( 1)Mn 13 /152. RY*( 4) O 12 1.18 5.01 0.069 37. CR ( 1)Mn 13 /158. RY*( 1)Mn 13 8.86 12.78 0.301 37. CR ( 1)Mn 13 /169. BD*( 3) C 1 - O 10 3.57 3.78 0.104 37. CR ( 1)Mn 13 /170. BD*( 1) C 1 -Mn 13 0.97 3.42 0.052 37. CR ( 1)Mn 13 /173. BD*( 3) C 2 - O 9 3.57 3.78 0.104 37. CR ( 1)Mn 13 /174. BD*( 1) C 2 -Mn 13 0.97 3.42 0.052 37. CR ( 1)Mn 13 /177. BD*( 3) C 3 - O 8 3.57 3.78 0.104 37. CR ( 1)Mn 13 /178. BD*( 1) C 3 -Mn 13 0.97 3.42 0.052 37. CR ( 1)Mn 13 /181. BD*( 3) C 4 - O 12 3.57 3.78 0.104 37. CR ( 1)Mn 13 /182. BD*( 1) C 4 -Mn 13 0.97 3.42 0.052 37. CR ( 1)Mn 13 /185. BD*( 3) C 5 - O 7 3.57 3.78 0.104 37. CR ( 1)Mn 13 /186. BD*( 1) C 5 -Mn 13 0.97 3.42 0.052 37. CR ( 1)Mn 13 /189. BD*( 3) C 6 - O 11 3.57 3.78 0.104 37. CR ( 1)Mn 13 /190. BD*( 1) C 6 -Mn 13 0.97 3.42 0.052 38. CR ( 2)Mn 13 /167. BD*( 1) C 1 - O 10 0.50 2.10 0.030 38. CR ( 2)Mn 13 /171. BD*( 1) C 2 - O 9 0.50 2.10 0.030 38. CR ( 2)Mn 13 /177. BD*( 3) C 3 - O 8 1.65 2.83 0.061 38. CR ( 2)Mn 13 /179. BD*( 1) C 4 - O 12 0.50 2.10 0.030 38. CR ( 2)Mn 13 /183. BD*( 1) C 5 - O 7 0.50 2.10 0.030 38. CR ( 2)Mn 13 /189. BD*( 3) C 6 - O 11 1.65 2.83 0.061 39. CR ( 3)Mn 13 /168. BD*( 2) C 1 - O 10 0.50 2.10 0.030 39. CR ( 3)Mn 13 /173. BD*( 3) C 2 - O 9 1.65 2.83 0.061 39. CR ( 3)Mn 13 /175. BD*( 1) C 3 - O 8 0.50 2.10 0.030 39. CR ( 3)Mn 13 /180. BD*( 2) C 4 - O 12 0.50 2.10 0.030 39. CR ( 3)Mn 13 /185. BD*( 3) C 5 - O 7 1.65 2.83 0.061 39. CR ( 3)Mn 13 /187. BD*( 1) C 6 - O 11 0.50 2.10 0.030 40. CR ( 4)Mn 13 /169. BD*( 3) C 1 - O 10 1.65 2.83 0.061 40. CR ( 4)Mn 13 /172. BD*( 2) C 2 - O 9 0.50 2.10 0.030 40. CR ( 4)Mn 13 /176. BD*( 2) C 3 - O 8 0.50 2.10 0.030 40. CR ( 4)Mn 13 /181. BD*( 3) C 4 - O 12 1.65 2.83 0.061 40. CR ( 4)Mn 13 /184. BD*( 2) C 5 - O 7 0.50 2.10 0.030 40. CR ( 4)Mn 13 /188. BD*( 2) C 6 - O 11 0.50 2.10 0.030 41. LP ( 1) O 7 / 50. RY*( 1) C 1 1.17 2.03 0.044 41. LP ( 1) O 7 / 51. RY*( 2) C 1 2.01 3.75 0.078 41. LP ( 1) O 7 / 59. RY*( 1) C 2 1.24 2.03 0.045 41. LP ( 1) O 7 / 60. RY*( 2) C 2 1.94 3.75 0.076 41. LP ( 1) O 7 / 68. RY*( 1) C 3 1.17 2.03 0.044 41. LP ( 1) O 7 / 69. RY*( 2) C 3 2.01 3.75 0.078 41. LP ( 1) O 7 / 77. RY*( 1) C 4 1.17 2.03 0.044 41. LP ( 1) O 7 / 78. RY*( 2) C 4 2.01 3.75 0.078 41. LP ( 1) O 7 / 86. RY*( 1) C 5 17.51 2.03 0.169 41. LP ( 1) O 7 / 87. RY*( 2) C 5 1.15 3.75 0.059 41. LP ( 1) O 7 / 95. RY*( 1) C 6 1.17 2.03 0.044 41. LP ( 1) O 7 / 96. RY*( 2) C 6 2.01 3.75 0.078 41. LP ( 1) O 7 /104. RY*( 1) O 7 1.00 3.97 0.057 41. LP ( 1) O 7 /113. RY*( 1) O 8 1.43 3.97 0.068 41. LP ( 1) O 7 /116. RY*( 4) O 8 0.77 2.71 0.041 41. LP ( 1) O 7 /122. RY*( 1) O 9 1.36 3.97 0.066 41. LP ( 1) O 7 /125. RY*( 4) O 9 0.77 2.71 0.041 41. LP ( 1) O 7 /131. RY*( 1) O 10 1.43 3.97 0.068 41. LP ( 1) O 7 /134. RY*( 4) O 10 0.77 2.71 0.041 41. LP ( 1) O 7 /140. RY*( 1) O 11 1.43 3.97 0.068 41. LP ( 1) O 7 /143. RY*( 4) O 11 0.77 2.71 0.041 41. LP ( 1) O 7 /149. RY*( 1) O 12 1.43 3.97 0.068 41. LP ( 1) O 7 /152. RY*( 4) O 12 0.77 2.71 0.041 41. LP ( 1) O 7 /158. RY*( 1)Mn 13 3.20 10.48 0.164 41. LP ( 1) O 7 /170. BD*( 1) C 1 -Mn 13 0.61 1.12 0.024 41. LP ( 1) O 7 /178. BD*( 1) C 3 -Mn 13 0.61 1.12 0.024 41. LP ( 1) O 7 /182. BD*( 1) C 4 -Mn 13 0.61 1.12 0.024 41. LP ( 1) O 7 /185. BD*( 3) C 5 - O 7 0.51 1.48 0.025 41. LP ( 1) O 7 /186. BD*( 1) C 5 -Mn 13 5.18 1.12 0.069 41. LP ( 1) O 7 /190. BD*( 1) C 6 -Mn 13 0.61 1.12 0.024 42. LP ( 1) O 8 / 50. RY*( 1) C 1 1.17 2.03 0.044 42. LP ( 1) O 8 / 51. RY*( 2) C 1 2.01 3.75 0.078 42. LP ( 1) O 8 / 59. RY*( 1) C 2 1.17 2.03 0.044 42. LP ( 1) O 8 / 60. RY*( 2) C 2 2.01 3.75 0.078 42. LP ( 1) O 8 / 68. RY*( 1) C 3 17.51 2.03 0.169 42. LP ( 1) O 8 / 69. RY*( 2) C 3 1.15 3.75 0.059 42. LP ( 1) O 8 / 77. RY*( 1) C 4 1.17 2.03 0.044 42. LP ( 1) O 8 / 78. RY*( 2) C 4 2.01 3.75 0.078 42. LP ( 1) O 8 / 86. RY*( 1) C 5 1.17 2.03 0.044 42. LP ( 1) O 8 / 87. RY*( 2) C 5 2.01 3.75 0.078 42. LP ( 1) O 8 / 95. RY*( 1) C 6 1.24 2.03 0.045 42. LP ( 1) O 8 / 96. RY*( 2) C 6 1.94 3.75 0.076 42. LP ( 1) O 8 /104. RY*( 1) O 7 1.43 3.97 0.068 42. LP ( 1) O 8 /107. RY*( 4) O 7 0.77 2.71 0.041 42. LP ( 1) O 8 /113. RY*( 1) O 8 1.00 3.97 0.057 42. LP ( 1) O 8 /122. RY*( 1) O 9 1.43 3.97 0.068 42. LP ( 1) O 8 /125. RY*( 4) O 9 0.77 2.71 0.041 42. LP ( 1) O 8 /131. RY*( 1) O 10 1.43 3.97 0.068 42. LP ( 1) O 8 /134. RY*( 4) O 10 0.77 2.71 0.041 42. LP ( 1) O 8 /140. RY*( 1) O 11 1.36 3.97 0.066 42. LP ( 1) O 8 /143. RY*( 4) O 11 0.77 2.71 0.041 42. LP ( 1) O 8 /149. RY*( 1) O 12 1.43 3.97 0.068 42. LP ( 1) O 8 /152. RY*( 4) O 12 0.77 2.71 0.041 42. LP ( 1) O 8 /158. RY*( 1)Mn 13 3.20 10.48 0.164 42. LP ( 1) O 8 /170. BD*( 1) C 1 -Mn 13 0.61 1.12 0.024 42. LP ( 1) O 8 /174. BD*( 1) C 2 -Mn 13 0.61 1.12 0.024 42. LP ( 1) O 8 /177. BD*( 3) C 3 - O 8 0.51 1.48 0.025 42. LP ( 1) O 8 /178. BD*( 1) C 3 -Mn 13 5.18 1.12 0.069 42. LP ( 1) O 8 /182. BD*( 1) C 4 -Mn 13 0.61 1.12 0.024 42. LP ( 1) O 8 /186. BD*( 1) C 5 -Mn 13 0.61 1.12 0.024 43. LP ( 1) O 9 / 50. RY*( 1) C 1 1.17 2.03 0.044 43. LP ( 1) O 9 / 51. RY*( 2) C 1 2.01 3.75 0.078 43. LP ( 1) O 9 / 59. RY*( 1) C 2 17.51 2.03 0.169 43. LP ( 1) O 9 / 60. RY*( 2) C 2 1.15 3.75 0.059 43. LP ( 1) O 9 / 68. RY*( 1) C 3 1.17 2.03 0.044 43. LP ( 1) O 9 / 69. RY*( 2) C 3 2.01 3.75 0.078 43. LP ( 1) O 9 / 77. RY*( 1) C 4 1.17 2.03 0.044 43. LP ( 1) O 9 / 78. RY*( 2) C 4 2.01 3.75 0.078 43. LP ( 1) O 9 / 86. RY*( 1) C 5 1.24 2.03 0.045 43. LP ( 1) O 9 / 87. RY*( 2) C 5 1.94 3.75 0.076 43. LP ( 1) O 9 / 95. RY*( 1) C 6 1.17 2.03 0.044 43. LP ( 1) O 9 / 96. RY*( 2) C 6 2.01 3.75 0.078 43. LP ( 1) O 9 /104. RY*( 1) O 7 1.36 3.97 0.066 43. LP ( 1) O 9 /107. RY*( 4) O 7 0.77 2.71 0.041 43. LP ( 1) O 9 /113. RY*( 1) O 8 1.43 3.97 0.068 43. LP ( 1) O 9 /116. RY*( 4) O 8 0.77 2.71 0.041 43. LP ( 1) O 9 /122. RY*( 1) O 9 1.00 3.97 0.057 43. LP ( 1) O 9 /131. RY*( 1) O 10 1.43 3.97 0.068 43. LP ( 1) O 9 /134. RY*( 4) O 10 0.77 2.71 0.041 43. LP ( 1) O 9 /140. RY*( 1) O 11 1.43 3.97 0.068 43. LP ( 1) O 9 /143. RY*( 4) O 11 0.77 2.71 0.041 43. LP ( 1) O 9 /149. RY*( 1) O 12 1.43 3.97 0.068 43. LP ( 1) O 9 /152. RY*( 4) O 12 0.77 2.71 0.041 43. LP ( 1) O 9 /158. RY*( 1)Mn 13 3.20 10.48 0.164 43. LP ( 1) O 9 /170. BD*( 1) C 1 -Mn 13 0.61 1.12 0.024 43. LP ( 1) O 9 /173. BD*( 3) C 2 - O 9 0.51 1.48 0.025 43. LP ( 1) O 9 /174. BD*( 1) C 2 -Mn 13 5.18 1.12 0.069 43. LP ( 1) O 9 /178. BD*( 1) C 3 -Mn 13 0.61 1.12 0.024 43. LP ( 1) O 9 /182. BD*( 1) C 4 -Mn 13 0.61 1.12 0.024 43. LP ( 1) O 9 /190. BD*( 1) C 6 -Mn 13 0.61 1.12 0.024 44. LP ( 1) O 10 / 50. RY*( 1) C 1 17.51 2.03 0.169 44. LP ( 1) O 10 / 51. RY*( 2) C 1 1.15 3.75 0.059 44. LP ( 1) O 10 / 59. RY*( 1) C 2 1.17 2.03 0.044 44. LP ( 1) O 10 / 60. RY*( 2) C 2 2.01 3.75 0.078 44. LP ( 1) O 10 / 68. RY*( 1) C 3 1.17 2.03 0.044 44. LP ( 1) O 10 / 69. RY*( 2) C 3 2.01 3.75 0.078 44. LP ( 1) O 10 / 77. RY*( 1) C 4 1.24 2.03 0.045 44. LP ( 1) O 10 / 78. RY*( 2) C 4 1.94 3.75 0.076 44. LP ( 1) O 10 / 86. RY*( 1) C 5 1.17 2.03 0.044 44. LP ( 1) O 10 / 87. RY*( 2) C 5 2.01 3.75 0.078 44. LP ( 1) O 10 / 95. RY*( 1) C 6 1.17 2.03 0.044 44. LP ( 1) O 10 / 96. RY*( 2) C 6 2.01 3.75 0.078 44. LP ( 1) O 10 /104. RY*( 1) O 7 1.43 3.97 0.068 44. LP ( 1) O 10 /107. RY*( 4) O 7 0.77 2.71 0.041 44. LP ( 1) O 10 /113. RY*( 1) O 8 1.43 3.97 0.068 44. LP ( 1) O 10 /116. RY*( 4) O 8 0.77 2.71 0.041 44. LP ( 1) O 10 /122. RY*( 1) O 9 1.43 3.97 0.068 44. LP ( 1) O 10 /125. RY*( 4) O 9 0.77 2.71 0.041 44. LP ( 1) O 10 /131. RY*( 1) O 10 1.00 3.97 0.057 44. LP ( 1) O 10 /140. RY*( 1) O 11 1.43 3.97 0.068 44. LP ( 1) O 10 /143. RY*( 4) O 11 0.77 2.71 0.041 44. LP ( 1) O 10 /149. RY*( 1) O 12 1.36 3.97 0.066 44. LP ( 1) O 10 /152. RY*( 4) O 12 0.77 2.71 0.041 44. LP ( 1) O 10 /158. RY*( 1)Mn 13 3.20 10.48 0.164 44. LP ( 1) O 10 /169. BD*( 3) C 1 - O 10 0.51 1.48 0.025 44. LP ( 1) O 10 /170. BD*( 1) C 1 -Mn 13 5.18 1.12 0.069 44. LP ( 1) O 10 /174. BD*( 1) C 2 -Mn 13 0.61 1.12 0.024 44. LP ( 1) O 10 /178. BD*( 1) C 3 -Mn 13 0.61 1.12 0.024 44. LP ( 1) O 10 /186. BD*( 1) C 5 -Mn 13 0.61 1.12 0.024 44. LP ( 1) O 10 /190. BD*( 1) C 6 -Mn 13 0.61 1.12 0.024 45. LP ( 1) O 11 / 50. RY*( 1) C 1 1.17 2.03 0.044 45. LP ( 1) O 11 / 51. RY*( 2) C 1 2.01 3.75 0.078 45. LP ( 1) O 11 / 59. RY*( 1) C 2 1.17 2.03 0.044 45. LP ( 1) O 11 / 60. RY*( 2) C 2 2.01 3.75 0.078 45. LP ( 1) O 11 / 68. RY*( 1) C 3 1.24 2.03 0.045 45. LP ( 1) O 11 / 69. RY*( 2) C 3 1.94 3.75 0.076 45. LP ( 1) O 11 / 77. RY*( 1) C 4 1.17 2.03 0.044 45. LP ( 1) O 11 / 78. RY*( 2) C 4 2.01 3.75 0.078 45. LP ( 1) O 11 / 86. RY*( 1) C 5 1.17 2.03 0.044 45. LP ( 1) O 11 / 87. RY*( 2) C 5 2.01 3.75 0.078 45. LP ( 1) O 11 / 95. RY*( 1) C 6 17.51 2.03 0.169 45. LP ( 1) O 11 / 96. RY*( 2) C 6 1.15 3.75 0.059 45. LP ( 1) O 11 /104. RY*( 1) O 7 1.43 3.97 0.068 45. LP ( 1) O 11 /107. RY*( 4) O 7 0.77 2.71 0.041 45. LP ( 1) O 11 /113. RY*( 1) O 8 1.36 3.97 0.066 45. LP ( 1) O 11 /116. RY*( 4) O 8 0.77 2.71 0.041 45. LP ( 1) O 11 /122. RY*( 1) O 9 1.43 3.97 0.068 45. LP ( 1) O 11 /125. RY*( 4) O 9 0.77 2.71 0.041 45. LP ( 1) O 11 /131. RY*( 1) O 10 1.43 3.97 0.068 45. LP ( 1) O 11 /134. RY*( 4) O 10 0.77 2.71 0.041 45. LP ( 1) O 11 /140. RY*( 1) O 11 1.00 3.97 0.057 45. LP ( 1) O 11 /149. RY*( 1) O 12 1.43 3.97 0.068 45. LP ( 1) O 11 /152. RY*( 4) O 12 0.77 2.71 0.041 45. LP ( 1) O 11 /158. RY*( 1)Mn 13 3.20 10.48 0.164 45. LP ( 1) O 11 /170. BD*( 1) C 1 -Mn 13 0.61 1.12 0.024 45. LP ( 1) O 11 /174. BD*( 1) C 2 -Mn 13 0.61 1.12 0.024 45. LP ( 1) O 11 /182. BD*( 1) C 4 -Mn 13 0.61 1.12 0.024 45. LP ( 1) O 11 /186. BD*( 1) C 5 -Mn 13 0.61 1.12 0.024 45. LP ( 1) O 11 /189. BD*( 3) C 6 - O 11 0.51 1.48 0.025 45. LP ( 1) O 11 /190. BD*( 1) C 6 -Mn 13 5.18 1.12 0.069 46. LP ( 1) O 12 / 50. RY*( 1) C 1 1.24 2.03 0.045 46. LP ( 1) O 12 / 51. RY*( 2) C 1 1.94 3.75 0.076 46. LP ( 1) O 12 / 59. RY*( 1) C 2 1.17 2.03 0.044 46. LP ( 1) O 12 / 60. RY*( 2) C 2 2.01 3.75 0.078 46. LP ( 1) O 12 / 68. RY*( 1) C 3 1.17 2.03 0.044 46. LP ( 1) O 12 / 69. RY*( 2) C 3 2.01 3.75 0.078 46. LP ( 1) O 12 / 77. RY*( 1) C 4 17.51 2.03 0.169 46. LP ( 1) O 12 / 78. RY*( 2) C 4 1.15 3.75 0.059 46. LP ( 1) O 12 / 86. RY*( 1) C 5 1.17 2.03 0.044 46. LP ( 1) O 12 / 87. RY*( 2) C 5 2.01 3.75 0.078 46. LP ( 1) O 12 / 95. RY*( 1) C 6 1.17 2.03 0.044 46. LP ( 1) O 12 / 96. RY*( 2) C 6 2.01 3.75 0.078 46. LP ( 1) O 12 /104. RY*( 1) O 7 1.43 3.97 0.068 46. LP ( 1) O 12 /107. RY*( 4) O 7 0.77 2.71 0.041 46. LP ( 1) O 12 /113. RY*( 1) O 8 1.43 3.97 0.068 46. LP ( 1) O 12 /116. RY*( 4) O 8 0.77 2.71 0.041 46. LP ( 1) O 12 /122. RY*( 1) O 9 1.43 3.97 0.068 46. LP ( 1) O 12 /125. RY*( 4) O 9 0.77 2.71 0.041 46. LP ( 1) O 12 /131. RY*( 1) O 10 1.36 3.97 0.066 46. LP ( 1) O 12 /134. RY*( 4) O 10 0.77 2.71 0.041 46. LP ( 1) O 12 /140. RY*( 1) O 11 1.43 3.97 0.068 46. LP ( 1) O 12 /143. RY*( 4) O 11 0.77 2.71 0.041 46. LP ( 1) O 12 /149. RY*( 1) O 12 1.00 3.97 0.057 46. LP ( 1) O 12 /158. RY*( 1)Mn 13 3.20 10.48 0.164 46. LP ( 1) O 12 /174. BD*( 1) C 2 -Mn 13 0.61 1.12 0.024 46. LP ( 1) O 12 /178. BD*( 1) C 3 -Mn 13 0.61 1.12 0.024 46. LP ( 1) O 12 /181. BD*( 3) C 4 - O 12 0.51 1.48 0.025 46. LP ( 1) O 12 /182. BD*( 1) C 4 -Mn 13 5.18 1.12 0.069 46. LP ( 1) O 12 /186. BD*( 1) C 5 -Mn 13 0.61 1.12 0.024 46. LP ( 1) O 12 /190. BD*( 1) C 6 -Mn 13 0.61 1.12 0.024 47. LP ( 1)Mn 13 / 61. RY*( 3) C 2 1.29 1.43 0.041 47. LP ( 1)Mn 13 / 70. RY*( 3) C 3 1.29 1.43 0.041 47. LP ( 1)Mn 13 / 88. RY*( 3) C 5 1.29 1.43 0.041 47. LP ( 1)Mn 13 / 97. RY*( 3) C 6 1.29 1.43 0.041 47. LP ( 1)Mn 13 /165. RY*( 8)Mn 13 1.59 0.99 0.038 47. LP ( 1)Mn 13 /171. BD*( 1) C 2 - O 9 9.49 0.28 0.048 47. LP ( 1)Mn 13 /175. BD*( 1) C 3 - O 8 9.49 0.28 0.048 47. LP ( 1)Mn 13 /183. BD*( 1) C 5 - O 7 9.49 0.28 0.048 47. LP ( 1)Mn 13 /187. BD*( 1) C 6 - O 11 9.49 0.28 0.048 48. LP ( 2)Mn 13 / 53. RY*( 4) C 1 1.29 1.43 0.041 48. LP ( 2)Mn 13 / 71. RY*( 4) C 3 1.29 1.43 0.041 48. LP ( 2)Mn 13 / 80. RY*( 4) C 4 1.29 1.43 0.041 48. LP ( 2)Mn 13 / 98. RY*( 4) C 6 1.29 1.43 0.041 48. LP ( 2)Mn 13 /166. RY*( 9)Mn 13 1.59 0.99 0.038 48. LP ( 2)Mn 13 /167. BD*( 1) C 1 - O 10 9.49 0.28 0.048 48. LP ( 2)Mn 13 /176. BD*( 2) C 3 - O 8 9.49 0.28 0.048 48. LP ( 2)Mn 13 /179. BD*( 1) C 4 - O 12 9.49 0.28 0.048 48. LP ( 2)Mn 13 /188. BD*( 2) C 6 - O 11 9.49 0.28 0.048 49. LP ( 3)Mn 13 / 52. RY*( 3) C 1 1.29 1.43 0.041 49. LP ( 3)Mn 13 / 62. RY*( 4) C 2 1.29 1.43 0.041 49. LP ( 3)Mn 13 / 79. RY*( 3) C 4 1.29 1.43 0.041 49. LP ( 3)Mn 13 / 89. RY*( 4) C 5 1.29 1.43 0.041 49. LP ( 3)Mn 13 /164. RY*( 7)Mn 13 1.59 0.99 0.038 49. LP ( 3)Mn 13 /168. BD*( 2) C 1 - O 10 9.49 0.28 0.048 49. LP ( 3)Mn 13 /172. BD*( 2) C 2 - O 9 9.49 0.28 0.048 49. LP ( 3)Mn 13 /180. BD*( 2) C 4 - O 12 9.49 0.28 0.048 49. LP ( 3)Mn 13 /184. BD*( 2) C 5 - O 7 9.49 0.28 0.048 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6O6Mn) 1. BD ( 1) C 1 - O 10 1.99732 -0.65052 2. BD ( 2) C 1 - O 10 1.99732 -0.65052 3. BD ( 3) C 1 - O 10 1.99429 -1.44714 50(g),158(v),78(r),170(g) 51(g),149(r),60(r),69(r) 87(r),96(r),104(r),113(r) 122(r),140(r),131(g),77(r) 152(r),59(r),68(r),86(r) 95(r),134(g),160(v),174(v) 178(v),186(v),190(v),107(r) 116(r),125(r),143(r) 4. BD ( 1) C 1 -Mn 13 1.89967 -0.76750 131(v),182(g),158(g),174(g) 178(g),186(g),190(g),60(v) 69(v),87(v),96(v),170(g) 59(v),68(v),86(v),95(v) 78(v),51(g),149(r),172(v) 176(v),184(v),188(v),169(g) 50(g),104(r),113(r),122(r) 140(r),77(v),152(r),107(r) 116(r),125(r),143(r),134(v) 160(g),155(r) 5. BD ( 1) C 2 - O 9 1.99732 -0.65052 6. BD ( 2) C 2 - O 9 1.99732 -0.65052 7. BD ( 3) C 2 - O 9 1.99429 -1.44714 59(g),158(v),87(r),174(g) 60(g),104(r),51(r),69(r) 78(r),96(r),113(r),131(r) 140(r),149(r),122(g),86(r) 107(r),50(r),68(r),77(r) 95(r),125(g),170(v),178(v) 182(v),190(v),116(r),134(r) 143(r),152(r),159(v) 8. BD ( 1) C 2 -Mn 13 1.89967 -0.76750 122(v),186(g),158(g),170(g) 178(g),182(g),190(g),51(v) 69(v),78(v),96(v),174(g) 50(v),68(v),77(v),95(v) 87(v),60(g),104(r),168(v) 175(v),180(v),187(v),173(g) 59(g),113(r),131(r),140(r) 149(r),86(v),107(r),116(r) 134(r),143(r),152(r),125(v) 110(r),159(g) 9. BD ( 1) C 3 - O 8 1.99732 -0.65052 10. BD ( 2) C 3 - O 8 1.99732 -0.65052 11. BD ( 3) C 3 - O 8 1.99429 -1.44714 68(g),158(v),96(r),178(g) 69(g),140(r),51(r),60(r) 78(r),87(r),104(r),122(r) 131(r),149(r),113(g),95(r) 143(r),50(r),59(r),77(r) 86(r),116(g),170(v),174(v) 182(v),186(v),107(r),125(r) 134(r),152(r),159(v) 12. BD ( 1) C 3 -Mn 13 1.89967 -0.76750 113(v),190(g),158(g),170(g) 174(g),182(g),186(g),51(v) 60(v),78(v),87(v),178(g) 50(v),59(v),77(v),86(v) 96(v),69(g),140(r),167(v) 171(v),179(v),183(v),177(g) 68(g),104(r),122(r),131(r) 149(r),95(v),143(r),107(r) 125(r),134(r),152(r),116(v) 146(r),159(g) 13. BD ( 1) C 4 - O 12 1.99732 -0.65052 14. BD ( 2) C 4 - O 12 1.99732 -0.65052 15. BD ( 3) C 4 - O 12 1.99429 -1.44714 77(g),158(v),51(r),182(g) 78(g),131(r),60(r),69(r) 87(r),96(r),104(r),113(r) 122(r),140(r),149(g),50(r) 134(r),59(r),68(r),86(r) 95(r),152(g),160(v),174(v) 178(v),186(v),190(v),107(r) 116(r),125(r),143(r) 16. BD ( 1) C 4 -Mn 13 1.89967 -0.76750 149(v),170(g),158(g),174(g) 178(g),186(g),190(g),60(v) 69(v),87(v),96(v),182(g) 59(v),68(v),86(v),95(v) 51(v),78(g),131(r),172(v) 176(v),184(v),188(v),181(g) 77(g),104(r),113(r),122(r) 140(r),50(v),134(r),107(r) 116(r),125(r),143(r),152(v) 160(g),137(r) 17. BD ( 1) C 5 - O 7 1.99732 -0.65052 18. BD ( 2) C 5 - O 7 1.99732 -0.65052 19. BD ( 3) C 5 - O 7 1.99429 -1.44714 86(g),158(v),60(r),186(g) 87(g),122(r),51(r),69(r) 78(r),96(r),113(r),131(r) 140(r),149(r),104(g),59(r) 125(r),50(r),68(r),77(r) 95(r),107(g),170(v),178(v) 182(v),190(v),116(r),134(r) 143(r),152(r),159(v) 20. BD ( 1) C 5 -Mn 13 1.89967 -0.76750 104(v),174(g),158(g),170(g) 178(g),182(g),190(g),51(v) 69(v),78(v),96(v),186(g) 50(v),68(v),77(v),95(v) 60(v),87(g),122(r),168(v) 175(v),180(v),187(v),185(g) 86(g),113(r),131(r),140(r) 149(r),59(v),125(r),116(r) 134(r),143(r),152(r),107(v) 128(r),159(g) 21. BD ( 1) C 6 - O 11 1.99732 -0.65052 22. BD ( 2) C 6 - O 11 1.99732 -0.65052 23. BD ( 3) C 6 - O 11 1.99429 -1.44714 95(g),158(v),69(r),190(g) 96(g),113(r),51(r),60(r) 78(r),87(r),104(r),122(r) 131(r),149(r),140(g),68(r) 116(r),50(r),59(r),77(r) 86(r),143(g),170(v),174(v) 182(v),186(v),107(r),125(r) 134(r),152(r),159(v) 24. BD ( 1) C 6 -Mn 13 1.89967 -0.76750 140(v),178(g),158(g),170(g) 174(g),182(g),186(g),51(v) 60(v),78(v),87(v),190(g) 50(v),59(v),77(v),86(v) 69(v),96(g),113(r),167(v) 171(v),179(v),183(v),189(g) 95(g),104(r),122(r),131(r) 149(r),68(v),116(r),107(r) 125(r),134(r),152(r),143(v) 119(r),159(g) 25. CR ( 1) C 1 1.99899 -10.36914 170(g),134(v) 26. CR ( 1) C 2 1.99899 -10.36914 174(g),125(v) 27. CR ( 1) C 3 1.99899 -10.36914 178(g),116(v) 28. CR ( 1) C 4 1.99899 -10.36914 182(g),152(v) 29. CR ( 1) C 5 1.99899 -10.36914 186(g),107(v) 30. CR ( 1) C 6 1.99899 -10.36914 190(g),143(v) 31. CR ( 1) O 7 1.99965 -19.15486 86(v),186(v) 32. CR ( 1) O 8 1.99965 -19.15486 68(v),178(v) 33. CR ( 1) O 9 1.99965 -19.15486 59(v),174(v) 34. CR ( 1) O 10 1.99965 -19.15486 50(v),170(v) 35. CR ( 1) O 11 1.99965 -19.15486 95(v),190(v) 36. CR ( 1) O 12 1.99965 -19.15486 77(v),182(v) 37. CR ( 1)Mn 13 1.98512 -3.22496 158(g),50(v),59(v),68(v) 77(v),86(v),95(v),51(v) 60(v),69(v),78(v),87(v) 96(v),169(v),173(v),177(v) 181(v),185(v),189(v),104(r) 113(r),122(r),131(r),140(r) 149(r),107(r),116(r),125(r) 134(r),143(r),152(r),170(g) 174(g),178(g),182(g),186(g) 190(g) 38. CR ( 2)Mn 13 1.99650 -2.27063 177(v),189(v),167(v),171(v) 179(v),183(v) 39. CR ( 3)Mn 13 1.99650 -2.27063 173(v),185(v),168(v),175(v) 180(v),187(v) 40. CR ( 4)Mn 13 1.99650 -2.27063 169(v),181(v),172(v),176(v) 184(v),188(v) 41. LP ( 1) O 7 1.97862 -0.92492 86(v),186(v),158(r),51(r) 69(r),78(r),96(r),60(r) 113(r),131(r),140(r),149(r) 122(r),59(r),50(r),68(r) 77(r),95(r),87(v),104(g) 125(r),116(r),134(r),143(r) 152(r),170(r),178(r),182(r) 190(r),185(g) 42. LP ( 1) O 8 1.97862 -0.92492 68(v),178(v),158(r),51(r) 60(r),78(r),87(r),96(r) 104(r),122(r),131(r),149(r) 140(r),95(r),50(r),59(r) 77(r),86(r),69(v),113(g) 143(r),107(r),125(r),134(r) 152(r),170(r),174(r),182(r) 186(r),177(g) 43. LP ( 1) O 9 1.97862 -0.92492 59(v),174(v),158(r),51(r) 69(r),78(r),96(r),87(r) 113(r),131(r),140(r),149(r) 104(r),86(r),50(r),68(r) 77(r),95(r),60(v),122(g) 107(r),116(r),134(r),143(r) 152(r),170(r),178(r),182(r) 190(r),173(g) 44. LP ( 1) O 10 1.97862 -0.92492 50(v),170(v),158(r),60(r) 69(r),87(r),96(r),78(r) 104(r),113(r),122(r),140(r) 149(r),77(r),59(r),68(r) 86(r),95(r),51(v),131(g) 152(r),107(r),116(r),125(r) 143(r),174(r),178(r),186(r) 190(r),169(g) 45. LP ( 1) O 11 1.97862 -0.92492 95(v),190(v),158(r),51(r) 60(r),78(r),87(r),69(r) 104(r),122(r),131(r),149(r) 113(r),68(r),50(r),59(r) 77(r),86(r),96(v),140(g) 116(r),107(r),125(r),134(r) 152(r),170(r),174(r),182(r) 186(r),189(g) 46. LP ( 1) O 12 1.97862 -0.92492 77(v),182(v),158(r),60(r) 69(r),87(r),96(r),51(r) 104(r),113(r),122(r),140(r) 131(r),50(r),59(r),68(r) 86(r),95(r),78(v),149(g) 134(r),107(r),116(r),125(r) 143(r),174(r),178(r),186(r) 190(r),181(g) 47. LP ( 1)Mn 13 1.76338 -0.45319 171(v),175(v),183(v),187(v) 165(g),61(v),70(v),88(v) 97(v) 48. LP ( 2)Mn 13 1.76338 -0.45319 167(v),176(v),179(v),188(v) 166(g),53(v),71(v),80(v) 98(v) 49. LP ( 3)Mn 13 1.76338 -0.45319 168(v),172(v),180(v),184(v) 164(g),52(v),62(v),79(v) 89(v) 50. RY*( 1) C 1 0.01697 1.10851 51. RY*( 2) C 1 0.00182 2.82573 52. RY*( 3) C 1 0.00162 0.98045 53. RY*( 4) C 1 0.00162 0.98045 54. RY*( 5) C 1 0.00072 1.65386 55. RY*( 6) C 1 0.00072 1.65386 56. RY*( 7) C 1 0.00011 2.52083 57. RY*( 8) C 1 0.00003 1.57103 58. RY*( 9) C 1 0.00002 1.51819 59. RY*( 1) C 2 0.01697 1.10851 60. RY*( 2) C 2 0.00182 2.82573 61. RY*( 3) C 2 0.00162 0.98045 62. RY*( 4) C 2 0.00162 0.98045 63. RY*( 5) C 2 0.00072 1.65386 64. RY*( 6) C 2 0.00072 1.65386 65. RY*( 7) C 2 0.00011 2.52083 66. RY*( 8) C 2 0.00002 1.51819 67. RY*( 9) C 2 0.00003 1.57103 68. RY*( 1) C 3 0.01697 1.10851 69. RY*( 2) C 3 0.00182 2.82573 70. RY*( 3) C 3 0.00162 0.98045 71. RY*( 4) C 3 0.00162 0.98045 72. RY*( 5) C 3 0.00072 1.65386 73. RY*( 6) C 3 0.00072 1.65386 74. RY*( 7) C 3 0.00011 2.52083 75. RY*( 8) C 3 0.00002 1.51819 76. RY*( 9) C 3 0.00003 1.57103 77. RY*( 1) C 4 0.01697 1.10851 78. RY*( 2) C 4 0.00182 2.82573 79. RY*( 3) C 4 0.00162 0.98045 80. RY*( 4) C 4 0.00162 0.98045 81. RY*( 5) C 4 0.00072 1.65386 82. RY*( 6) C 4 0.00072 1.65386 83. RY*( 7) C 4 0.00011 2.52083 84. RY*( 8) C 4 0.00003 1.57103 85. RY*( 9) C 4 0.00002 1.51819 86. RY*( 1) C 5 0.01697 1.10851 87. RY*( 2) C 5 0.00182 2.82573 88. RY*( 3) C 5 0.00162 0.98045 89. RY*( 4) C 5 0.00162 0.98045 90. RY*( 5) C 5 0.00072 1.65386 91. RY*( 6) C 5 0.00072 1.65386 92. RY*( 7) C 5 0.00011 2.52083 93. RY*( 8) C 5 0.00002 1.51819 94. RY*( 9) C 5 0.00003 1.57103 95. RY*( 1) C 6 0.01697 1.10851 96. RY*( 2) C 6 0.00182 2.82573 97. RY*( 3) C 6 0.00162 0.98045 98. RY*( 4) C 6 0.00162 0.98045 99. RY*( 5) C 6 0.00072 1.65386 100. RY*( 6) C 6 0.00072 1.65386 101. RY*( 7) C 6 0.00011 2.52083 102. RY*( 8) C 6 0.00002 1.51819 103. RY*( 9) C 6 0.00003 1.57103 104. RY*( 1) O 7 0.00104 3.05001 105. RY*( 2) O 7 0.00011 0.85730 106. RY*( 3) O 7 0.00011 0.85730 107. RY*( 4) O 7 0.00010 1.78716 108. RY*( 5) O 7 0.00002 1.63468 109. RY*( 6) O 7 0.00002 1.63468 110. RY*( 7) O 7 0.00003 2.40104 111. RY*( 8) O 7 0.00000 1.52903 112. RY*( 9) O 7 0.00000 1.52960 113. RY*( 1) O 8 0.00104 3.05001 114. RY*( 2) O 8 0.00011 0.85730 115. RY*( 3) O 8 0.00011 0.85730 116. RY*( 4) O 8 0.00010 1.78716 117. RY*( 5) O 8 0.00002 1.63468 118. RY*( 6) O 8 0.00002 1.63468 119. RY*( 7) O 8 0.00003 2.40104 120. RY*( 8) O 8 0.00000 1.52903 121. RY*( 9) O 8 0.00000 1.52960 122. RY*( 1) O 9 0.00104 3.05001 123. RY*( 2) O 9 0.00011 0.85730 124. RY*( 3) O 9 0.00011 0.85730 125. RY*( 4) O 9 0.00010 1.78716 126. RY*( 5) O 9 0.00002 1.63468 127. RY*( 6) O 9 0.00002 1.63468 128. RY*( 7) O 9 0.00003 2.40104 129. RY*( 8) O 9 0.00000 1.52903 130. RY*( 9) O 9 0.00000 1.52960 131. RY*( 1) O 10 0.00104 3.05001 132. RY*( 2) O 10 0.00011 0.85730 133. RY*( 3) O 10 0.00011 0.85730 134. RY*( 4) O 10 0.00010 1.78716 135. RY*( 5) O 10 0.00002 1.63468 136. RY*( 6) O 10 0.00002 1.63468 137. RY*( 7) O 10 0.00003 2.40104 138. RY*( 8) O 10 0.00000 1.52960 139. RY*( 9) O 10 0.00000 1.52903 140. RY*( 1) O 11 0.00104 3.05001 141. RY*( 2) O 11 0.00011 0.85730 142. RY*( 3) O 11 0.00011 0.85730 143. RY*( 4) O 11 0.00010 1.78716 144. RY*( 5) O 11 0.00002 1.63468 145. RY*( 6) O 11 0.00002 1.63468 146. RY*( 7) O 11 0.00003 2.40104 147. RY*( 8) O 11 0.00000 1.52903 148. RY*( 9) O 11 0.00000 1.52960 149. RY*( 1) O 12 0.00104 3.05001 150. RY*( 2) O 12 0.00011 0.85730 151. RY*( 3) O 12 0.00011 0.85730 152. RY*( 4) O 12 0.00010 1.78716 153. RY*( 5) O 12 0.00002 1.63468 154. RY*( 6) O 12 0.00002 1.63468 155. RY*( 7) O 12 0.00003 2.40104 156. RY*( 8) O 12 0.00000 1.52960 157. RY*( 9) O 12 0.00000 1.52903 158. RY*( 1)Mn 13 0.00375 9.55204 159. RY*( 2)Mn 13 0.00273 1.17294 160. RY*( 3)Mn 13 0.00273 1.17294 161. RY*( 4)Mn 13 0.00094 0.35086 162. RY*( 5)Mn 13 0.00094 0.35086 163. RY*( 6)Mn 13 0.00094 0.35086 164. RY*( 7)Mn 13 0.00008 0.53536 165. RY*( 8)Mn 13 0.00008 0.53536 166. RY*( 9)Mn 13 0.00008 0.53536 167. BD*( 1) C 1 - O 10 0.07392 -0.16868 168. BD*( 2) C 1 - O 10 0.07392 -0.16868 169. BD*( 3) C 1 - O 10 0.00506 0.55728 170. BD*( 1) C 1 -Mn 13 0.07671 0.19996 171. BD*( 1) C 2 - O 9 0.07392 -0.16868 172. BD*( 2) C 2 - O 9 0.07392 -0.16868 173. BD*( 3) C 2 - O 9 0.00506 0.55728 174. BD*( 1) C 2 -Mn 13 0.07671 0.19996 175. BD*( 1) C 3 - O 8 0.07392 -0.16868 176. BD*( 2) C 3 - O 8 0.07392 -0.16868 177. BD*( 3) C 3 - O 8 0.00506 0.55728 178. BD*( 1) C 3 -Mn 13 0.07671 0.19996 179. BD*( 1) C 4 - O 12 0.07392 -0.16868 180. BD*( 2) C 4 - O 12 0.07392 -0.16868 181. BD*( 3) C 4 - O 12 0.00506 0.55728 182. BD*( 1) C 4 -Mn 13 0.07671 0.19996 183. BD*( 1) C 5 - O 7 0.07392 -0.16868 184. BD*( 2) C 5 - O 7 0.07392 -0.16868 185. BD*( 3) C 5 - O 7 0.00506 0.55728 186. BD*( 1) C 5 -Mn 13 0.07671 0.19996 187. BD*( 1) C 6 - O 11 0.07392 -0.16868 188. BD*( 2) C 6 - O 11 0.07392 -0.16868 189. BD*( 3) C 6 - O 11 0.00506 0.55728 190. BD*( 1) C 6 -Mn 13 0.07671 0.19996 ------------------------------- Total Lewis 106.45992 ( 98.5740%) Valence non-Lewis 1.37755 ( 1.2755%) Rydberg non-Lewis 0.16253 ( 0.1505%) ------------------------------- Total unit 1 108.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-SKCH-232A-033|FOpt|RB3LYP|Gen|C6Mn1O6(1+)|VG3217 |17-May-2019|0||# opt freq b3lyp/gen pop=nbo geom=connectivity gfinput pseudo=read||Title Card Required||1,1|C,0.,0.,1.9081889902|C,0.,1.908 1889902,0.|C,1.9081889902,0.,0.|C,0.,0.,-1.9081889902|C,0.,-1.90818899 02,0.|C,-1.9081889902,0.,0.|O,0.,-3.0439271228,0.|O,3.0439271228,0.,0. |O,0.,3.0439271228,0.|O,0.,0.,3.0439271228|O,-3.0439271228,0.,0.|O,0., 0.,-3.0439271228|Mn,0.,0.,0.||Version=EM64W-G09RevD.01|State=1-A1G|HF= -783.7150858|RMSD=2.026e-009|RMSF=2.905e-005|Dipole=0.,0.,0.|Quadrupol e=0.,0.,0.,0.,0.,0.|PG=OH [O(Mn1),3C4(O1C1.C1O1)]||@ I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 0 hours 1 minutes 15.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri May 17 11:08:59 2019. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=7,6=2,11=2,14=-4,16=1,17=8,24=10,25=1,30=1,67=1,70=2,71=2,74=-5,82=7,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\vg3217\Desktop\2ndyear_inorg_complab\Part 2\Mn_sym_opt_freq.chk" ------------------- Title Card Required ------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.,1.9081889902 C,0,0.,1.9081889902,0. C,0,1.9081889902,0.,0. C,0,0.,0.,-1.9081889902 C,0,0.,-1.9081889902,0. C,0,-1.9081889902,0.,0. O,0,0.,-3.0439271228,0. O,0,3.0439271228,0.,0. O,0,0.,3.0439271228,0. O,0,0.,0.,3.0439271228 O,0,-3.0439271228,0.,0. O,0,0.,0.,-3.0439271228 Mn,0,0.,0.,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,10) 1.1357 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.9082 calculate D2E/DX2 analytically ! ! R3 R(2,9) 1.1357 calculate D2E/DX2 analytically ! ! R4 R(2,13) 1.9082 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.1357 calculate D2E/DX2 analytically ! ! R6 R(3,13) 1.9082 calculate D2E/DX2 analytically ! ! R7 R(4,12) 1.1357 calculate D2E/DX2 analytically ! ! R8 R(4,13) 1.9082 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.1357 calculate D2E/DX2 analytically ! ! R10 R(5,13) 1.9082 calculate D2E/DX2 analytically ! ! R11 R(6,11) 1.1357 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.9082 calculate D2E/DX2 analytically ! ! A1 A(1,13,2) 90.0 calculate D2E/DX2 analytically ! ! A2 A(1,13,3) 90.0 calculate D2E/DX2 analytically ! ! A3 A(1,13,5) 90.0 calculate D2E/DX2 analytically ! ! A4 A(1,13,6) 90.0 calculate D2E/DX2 analytically ! ! A5 A(2,13,3) 90.0 calculate D2E/DX2 analytically ! ! A6 A(2,13,4) 90.0 calculate D2E/DX2 analytically ! ! A7 A(2,13,6) 90.0 calculate D2E/DX2 analytically ! ! A8 A(3,13,4) 90.0 calculate D2E/DX2 analytically ! ! A9 A(3,13,5) 90.0 calculate D2E/DX2 analytically ! ! A10 A(4,13,5) 90.0 calculate D2E/DX2 analytically ! ! A11 A(4,13,6) 90.0 calculate D2E/DX2 analytically ! ! A12 A(5,13,6) 90.0 calculate D2E/DX2 analytically ! ! A13 L(10,1,13,7,-1) 180.0 calculate D2E/DX2 analytically ! ! A14 L(9,2,13,8,-1) 180.0 calculate D2E/DX2 analytically ! ! A15 L(8,3,13,7,-1) 180.0 calculate D2E/DX2 analytically ! ! A16 L(12,4,13,7,-1) 180.0 calculate D2E/DX2 analytically ! ! A17 L(7,5,13,8,-1) 180.0 calculate D2E/DX2 analytically ! ! A18 L(11,6,13,7,-1) 180.0 calculate D2E/DX2 analytically ! ! A19 L(1,13,4,2,-1) 180.0 calculate D2E/DX2 analytically ! ! A20 L(2,13,5,1,-1) 180.0 calculate D2E/DX2 analytically ! ! A21 L(3,13,6,1,-1) 180.0 calculate D2E/DX2 analytically ! ! A22 L(10,1,13,7,-2) 180.0 calculate D2E/DX2 analytically ! ! A23 L(9,2,13,8,-2) 180.0 calculate D2E/DX2 analytically ! ! A24 L(8,3,13,7,-2) 180.0 calculate D2E/DX2 analytically ! ! A25 L(12,4,13,7,-2) 180.0 calculate D2E/DX2 analytically ! ! A26 L(7,5,13,8,-2) 180.0 calculate D2E/DX2 analytically ! ! A27 L(11,6,13,7,-2) 180.0 calculate D2E/DX2 analytically ! ! A28 L(1,13,4,2,-2) 180.0 calculate D2E/DX2 analytically ! ! A29 L(2,13,5,1,-2) 180.0 calculate D2E/DX2 analytically ! ! A30 L(3,13,6,1,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(1,13,3,2) -90.0 calculate D2E/DX2 analytically ! ! D2 D(1,13,6,2) 90.0 calculate D2E/DX2 analytically ! ! D3 D(1,13,5,3) -90.0 calculate D2E/DX2 analytically ! ! D4 D(1,13,6,5) -90.0 calculate D2E/DX2 analytically ! ! D5 D(2,13,4,3) 90.0 calculate D2E/DX2 analytically ! ! D6 D(2,13,6,4) 90.0 calculate D2E/DX2 analytically ! ! D7 D(3,13,5,4) -90.0 calculate D2E/DX2 analytically ! ! D8 D(4,13,6,5) 90.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.908189 2 6 0 0.000000 1.908189 0.000000 3 6 0 1.908189 0.000000 0.000000 4 6 0 0.000000 0.000000 -1.908189 5 6 0 0.000000 -1.908189 0.000000 6 6 0 -1.908189 0.000000 0.000000 7 8 0 0.000000 -3.043927 0.000000 8 8 0 3.043927 0.000000 0.000000 9 8 0 0.000000 3.043927 0.000000 10 8 0 0.000000 0.000000 3.043927 11 8 0 -3.043927 0.000000 0.000000 12 8 0 0.000000 0.000000 -3.043927 13 25 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.698587 0.000000 3 C 2.698587 2.698587 0.000000 4 C 3.816378 2.698587 2.698587 0.000000 5 C 2.698587 3.816378 2.698587 2.698587 0.000000 6 C 2.698587 2.698587 3.816378 2.698587 2.698587 7 O 3.592586 4.952116 3.592586 3.592586 1.135738 8 O 3.592586 3.592586 1.135738 3.592586 3.592586 9 O 3.592586 1.135738 3.592586 3.592586 4.952116 10 O 1.135738 3.592586 3.592586 4.952116 3.592586 11 O 3.592586 3.592586 4.952116 3.592586 3.592586 12 O 4.952116 3.592586 3.592586 1.135738 3.592586 13 Mn 1.908189 1.908189 1.908189 1.908189 1.908189 6 7 8 9 10 6 C 0.000000 7 O 3.592586 0.000000 8 O 4.952116 4.304763 0.000000 9 O 3.592586 6.087854 4.304763 0.000000 10 O 3.592586 4.304763 4.304763 4.304763 0.000000 11 O 1.135738 4.304763 6.087854 4.304763 4.304763 12 O 3.592586 4.304763 4.304763 4.304763 6.087854 13 Mn 1.908189 3.043927 3.043927 3.043927 3.043927 11 12 13 11 O 0.000000 12 O 4.304763 0.000000 13 Mn 3.043927 3.043927 0.000000 Stoichiometry C6MnO6(1+) Framework group OH[O(Mn),3C4(OC.CO)] Deg. of freedom 2 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.908189 2 6 0 0.000000 1.908189 0.000000 3 6 0 1.908189 0.000000 0.000000 4 6 0 0.000000 0.000000 -1.908189 5 6 0 0.000000 -1.908189 0.000000 6 6 0 -1.908189 0.000000 0.000000 7 8 0 0.000000 -3.043927 0.000000 8 8 0 3.043927 0.000000 0.000000 9 8 0 0.000000 3.043927 0.000000 10 8 0 0.000000 0.000000 3.043927 11 8 0 -3.043927 0.000000 0.000000 12 8 0 0.000000 0.000000 -3.043927 13 25 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6584057 0.6584057 0.6584057 Basis read from chk: "\\icnas2.cc.ic.ac.uk\vg3217\Desktop\2ndyear_inorg_complab\ Part 2\Mn_sym_opt_freq.chk" (5D, 7F) Pseudo-potential data read from chk file. AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1605000000D+01 -0.9071172066D-01 0.6260000000D+00 -0.3387807112D+00 0.1115000000D+00 0.1175318931D+01 S 3 1.00 0.000000000000 0.5914000000D+01 -0.3764507925D+00 0.1605000000D+01 0.7724788847D+00 0.6260000000D+00 0.4769345906D+00 S 1 1.00 0.000000000000 0.3800000000D-01 0.1000000000D+01 P 3 1.00 0.000000000000 0.1820000000D+02 -0.4479009775D-01 0.2141000000D+01 0.6260310685D+00 0.7009000000D+00 0.4696328764D+00 P 1 1.00 0.000000000000 0.6900000000D-01 0.1000000000D+01 P 1 1.00 0.000000000000 0.2100000000D-01 0.1000000000D+01 D 4 1.00 0.000000000000 0.3227000000D+02 0.3415799969D-01 0.8875000000D+01 0.1761104984D+00 0.2890000000D+01 0.4394297959D+00 0.8761000000D+00 0.5943270945D+00 D 1 1.00 0.000000000000 0.2120000000D+00 0.1000000000D+01 **** There are 57 symmetry adapted cartesian basis functions of AG symmetry. There are 16 symmetry adapted cartesian basis functions of B1G symmetry. There are 16 symmetry adapted cartesian basis functions of B2G symmetry. There are 16 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 31 symmetry adapted cartesian basis functions of B1U symmetry. There are 31 symmetry adapted cartesian basis functions of B2U symmetry. There are 31 symmetry adapted cartesian basis functions of B3U symmetry. There are 49 symmetry adapted basis functions of AG symmetry. There are 16 symmetry adapted basis functions of B1G symmetry. There are 16 symmetry adapted basis functions of B2G symmetry. There are 16 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 29 symmetry adapted basis functions of B1U symmetry. There are 29 symmetry adapted basis functions of B2U symmetry. There are 29 symmetry adapted basis functions of B3U symmetry. 190 basis functions, 388 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 820.3582234947 Hartrees. NAtoms= 13 NActive= 13 NUniq= 3 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. 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1522 LenP2D= 6858. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 190 RedAO= T EigKep= 7.22D-03 NBF= 49 16 16 16 6 29 29 29 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 49 16 16 16 6 29 29 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\vg3217\Desktop\2ndyear_inorg_complab\Part 2\Mn_sym_opt_freq.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 (EG) (EG) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (EG) (EG) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) Virtual (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (EG) (EG) (T1G) (T1G) (T1G) (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (A1G) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (EG) (EG) (A1G) (A2U) (EU) (EU) (T2G) (T2G) (T2G) (A2G) (T2U) (T2U) (T2U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (EG) (EG) (A2U) (EU) (EU) (A2G) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) Keep R1 ints in memory in symmetry-blocked form, NReq=185937873. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -783.715085833 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0730 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 190 NBasis= 190 NAE= 49 NBE= 49 NFC= 0 NFV= 0 NROrb= 190 NOA= 49 NOB= 49 NVA= 141 NVB= 141 **** Warning!!: The largest alpha MO coefficient is 0.11743884D+02 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1522 LenP2D= 6858. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=185796540. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 5.76D-14 8.33D-09 XBig12= 1.11D+02 4.26D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 5.76D-14 8.33D-09 XBig12= 2.31D+01 8.91D-01. 12 vectors produced by pass 2 Test12= 5.76D-14 8.33D-09 XBig12= 1.99D+00 4.52D-01. 12 vectors produced by pass 3 Test12= 5.76D-14 8.33D-09 XBig12= 8.34D-01 2.26D-01. 12 vectors produced by pass 4 Test12= 5.76D-14 8.33D-09 XBig12= 2.14D-01 1.52D-01. 12 vectors produced by pass 5 Test12= 5.76D-14 8.33D-09 XBig12= 1.10D-01 1.09D-01. 12 vectors produced by pass 6 Test12= 5.76D-14 8.33D-09 XBig12= 6.92D-03 3.06D-02. 12 vectors produced by pass 7 Test12= 5.76D-14 8.33D-09 XBig12= 1.35D-04 3.14D-03. 12 vectors produced by pass 8 Test12= 5.76D-14 8.33D-09 XBig12= 2.74D-06 4.21D-04. 5 vectors produced by pass 9 Test12= 5.76D-14 8.33D-09 XBig12= 6.64D-08 5.57D-05. 3 vectors produced by pass 10 Test12= 5.76D-14 8.33D-09 XBig12= 5.83D-10 6.94D-06. 2 vectors produced by pass 11 Test12= 5.76D-14 8.33D-09 XBig12= 4.23D-12 4.41D-07. 1 vectors produced by pass 12 Test12= 5.76D-14 8.33D-09 XBig12= 2.82D-14 3.22D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 119 with 12 vectors. Isotropic polarizability for W= 0.000000 92.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (EG) (EG) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (EG) (EG) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) Virtual (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (EG) (EG) (T1G) (T1G) (T1G) (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (A1G) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (EG) (EG) (A1G) (A2U) (EU) (EU) (T2G) (T2G) (T2G) (A2G) (T2U) (T2U) (T2U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (EG) (EG) (A2U) (EU) (EU) (A2G) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -19.43953 -19.43953 -19.43946 -19.43946 -19.43946 Alpha occ. eigenvalues -- -19.43943 -10.51086 -10.51086 -10.51085 -10.51085 Alpha occ. eigenvalues -- -10.51085 -10.51080 -3.37938 -2.30295 -2.30295 Alpha occ. eigenvalues -- -2.30295 -1.34560 -1.34460 -1.34460 -1.34460 Alpha occ. eigenvalues -- -1.34425 -1.34425 -0.81170 -0.75636 -0.75636 Alpha occ. eigenvalues -- -0.75636 -0.75148 -0.75148 -0.69528 -0.67132 Alpha occ. eigenvalues -- -0.67132 -0.67132 -0.66947 -0.66947 -0.66947 Alpha occ. eigenvalues -- -0.65105 -0.65105 -0.65105 -0.64532 -0.64532 Alpha occ. eigenvalues -- -0.64423 -0.64423 -0.64423 -0.60997 -0.60997 Alpha occ. eigenvalues -- -0.60997 -0.47684 -0.47684 -0.47684 Alpha virt. eigenvalues -- -0.23069 -0.23069 -0.23069 -0.22283 -0.22283 Alpha virt. eigenvalues -- -0.22283 -0.20919 -0.20919 -0.20919 -0.20296 Alpha virt. eigenvalues -- -0.20296 -0.15896 -0.15896 -0.15896 -0.12675 Alpha virt. eigenvalues -- -0.10500 -0.10500 -0.10500 0.06316 0.06316 Alpha virt. eigenvalues -- 0.06316 0.16320 0.16320 0.18293 0.24584 Alpha virt. eigenvalues -- 0.24584 0.24584 0.27838 0.27838 0.27838 Alpha virt. eigenvalues -- 0.40342 0.40342 0.40342 0.46489 0.47107 Alpha virt. eigenvalues -- 0.47107 0.50187 0.50187 0.50187 0.51435 Alpha virt. eigenvalues -- 0.51435 0.51435 0.54536 0.54536 0.54536 Alpha virt. eigenvalues -- 0.62906 0.62907 0.62907 0.62907 0.64277 Alpha virt. eigenvalues -- 0.64277 0.70008 0.70008 0.70008 0.76460 Alpha virt. eigenvalues -- 0.79452 0.79452 0.79452 0.81313 0.81313 Alpha virt. eigenvalues -- 0.81313 0.83717 0.83717 0.86526 0.86526 Alpha virt. eigenvalues -- 0.86526 0.92640 0.92640 0.92640 0.96205 Alpha virt. eigenvalues -- 0.96205 0.96205 1.27082 1.27082 1.27607 Alpha virt. eigenvalues -- 1.27686 1.28413 1.28413 1.28521 1.28521 Alpha virt. eigenvalues -- 1.28521 1.29223 1.32243 1.32243 1.32243 Alpha virt. eigenvalues -- 1.32762 1.32762 1.32762 1.36582 1.36582 Alpha virt. eigenvalues -- 1.36582 1.38985 1.38985 1.40726 1.40726 Alpha virt. eigenvalues -- 1.40726 1.59620 1.59620 1.59620 1.62212 Alpha virt. eigenvalues -- 1.62212 1.62212 1.62928 1.62928 1.74763 Alpha virt. eigenvalues -- 1.75456 1.75456 1.76285 1.77636 1.77636 Alpha virt. eigenvalues -- 1.77636 1.77916 1.77916 1.77916 1.87210 Alpha virt. eigenvalues -- 1.87210 2.24833 2.24833 2.24833 2.32702 Alpha virt. eigenvalues -- 2.40462 2.40462 2.40462 2.41657 2.41657 Alpha virt. eigenvalues -- 2.41657 2.43438 2.43438 2.43438 2.55398 Alpha virt. eigenvalues -- 2.55398 2.55398 2.67152 2.67152 2.84898 Alpha virt. eigenvalues -- 2.87402 2.87402 2.87402 2.92694 2.92694 Alpha virt. eigenvalues -- 43.19248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.726226 -0.003481 -0.003481 -0.020369 -0.003481 -0.003481 2 C -0.003481 4.726226 -0.003481 -0.003481 -0.020369 -0.003481 3 C -0.003481 -0.003481 4.726226 -0.003481 -0.003481 -0.020369 4 C -0.020369 -0.003481 -0.003481 4.726226 -0.003481 -0.003481 5 C -0.003481 -0.020369 -0.003481 -0.003481 4.726226 -0.003481 6 C -0.003481 -0.003481 -0.020369 -0.003481 -0.003481 4.726226 7 O -0.001140 0.000009 -0.001140 -0.001140 0.656557 -0.001140 8 O -0.001140 -0.001140 0.656557 -0.001140 -0.001140 0.000009 9 O -0.001140 0.656557 -0.001140 -0.001140 0.000009 -0.001140 10 O 0.656557 -0.001140 -0.001140 0.000009 -0.001140 -0.001140 11 O -0.001140 -0.001140 0.000009 -0.001140 -0.001140 0.656557 12 O 0.000009 -0.001140 -0.001140 0.656557 -0.001140 -0.001140 13 Mn 0.247471 0.247471 0.247471 0.247471 0.247471 0.247471 7 8 9 10 11 12 1 C -0.001140 -0.001140 -0.001140 0.656557 -0.001140 0.000009 2 C 0.000009 -0.001140 0.656557 -0.001140 -0.001140 -0.001140 3 C -0.001140 0.656557 -0.001140 -0.001140 0.000009 -0.001140 4 C -0.001140 -0.001140 -0.001140 0.000009 -0.001140 0.656557 5 C 0.656557 -0.001140 0.000009 -0.001140 -0.001140 -0.001140 6 C -0.001140 0.000009 -0.001140 -0.001140 0.656557 -0.001140 7 O 7.490880 0.000012 0.000000 0.000012 0.000012 0.000012 8 O 0.000012 7.490880 0.000012 0.000012 0.000000 0.000012 9 O 0.000000 0.000012 7.490880 0.000012 0.000012 0.000012 10 O 0.000012 0.000012 0.000012 7.490880 0.000012 0.000000 11 O 0.000012 0.000000 0.000012 0.000012 7.490880 0.000012 12 O 0.000012 0.000012 0.000012 0.000000 0.000012 7.490880 13 Mn 0.009231 0.009231 0.009231 0.009231 0.009231 0.009231 13 1 C 0.247471 2 C 0.247471 3 C 0.247471 4 C 0.247471 5 C 0.247471 6 C 0.247471 7 O 0.009231 8 O 0.009231 9 O 0.009231 10 O 0.009231 11 O 0.009231 12 O 0.009231 13 Mn 13.998350 Mulliken charges: 1 1 C 0.408592 2 C 0.408592 3 C 0.408592 4 C 0.408592 5 C 0.408592 6 C 0.408592 7 O -0.152165 8 O -0.152165 9 O -0.152165 10 O -0.152165 11 O -0.152165 12 O -0.152165 13 Mn -0.538563 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.408592 2 C 0.408592 3 C 0.408592 4 C 0.408592 5 C 0.408592 6 C 0.408592 7 O -0.152165 8 O -0.152165 9 O -0.152165 10 O -0.152165 11 O -0.152165 12 O -0.152165 13 Mn -0.538563 APT charges: 1 1 C 1.011909 2 C 1.011909 3 C 1.011909 4 C 1.011909 5 C 1.011909 6 C 1.011909 7 O -0.504211 8 O -0.504211 9 O -0.504211 10 O -0.504211 11 O -0.504211 12 O -0.504211 13 Mn -2.046192 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.011909 2 C 1.011909 3 C 1.011909 4 C 1.011909 5 C 1.011909 6 C 1.011909 7 O -0.504211 8 O -0.504211 9 O -0.504211 10 O -0.504211 11 O -0.504211 12 O -0.504211 13 Mn -2.046192 Electronic spatial extent (au): = 2206.2546 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.2255 YY= -67.2255 ZZ= -67.2255 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -832.4821 YYYY= -832.4821 ZZZZ= -832.4821 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -266.7331 XXZZ= -266.7331 YYZZ= -266.7331 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.203582234947D+02 E-N=-3.451965841299D+03 KE= 7.304297956773D+02 Symmetry AG KE= 3.203731251773D+02 Symmetry B1G KE= 1.699989209054D+01 Symmetry B2G KE= 1.699989209054D+01 Symmetry B3G KE= 1.699989209054D+01 Symmetry AU KE= 9.803015593137D-33 Symmetry B1U KE= 1.196856647428D+02 Symmetry B2U KE= 1.196856647428D+02 Symmetry B3U KE= 1.196856647428D+02 Exact polarizability: 92.961 0.000 92.961 0.000 0.000 92.961 Approx polarizability: 161.410 0.000 161.410 0.000 0.000 161.410 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 109114 in NPA, 145161 in NBO ( 805305341 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99898 -10.36958 2 C 1 S Val( 2S) 1.11947 -0.48889 3 C 1 S Ryd( 3S) 0.01796 1.65043 4 C 1 px Val( 2p) 0.59193 -0.30990 5 C 1 px Ryd( 3p) 0.00133 0.47278 6 C 1 py Val( 2p) 0.59193 -0.30990 7 C 1 py Ryd( 3p) 0.00133 0.47278 8 C 1 pz Val( 2p) 0.81679 -0.16506 9 C 1 pz Ryd( 3p) 0.02104 2.35070 10 C 1 dxy Ryd( 3d) 0.00002 1.51819 11 C 1 dxz Ryd( 3d) 0.00200 2.16896 12 C 1 dyz Ryd( 3d) 0.00200 2.16896 13 C 1 dx2y2 Ryd( 3d) 0.00003 1.57103 14 C 1 dz2 Ryd( 3d) 0.00118 2.53547 15 C 2 S Cor( 1S) 1.99898 -10.36958 16 C 2 S Val( 2S) 1.11947 -0.48889 17 C 2 S Ryd( 3S) 0.01796 1.65043 18 C 2 px Val( 2p) 0.59193 -0.30990 19 C 2 px Ryd( 3p) 0.00133 0.47278 20 C 2 py Val( 2p) 0.81679 -0.16506 21 C 2 py Ryd( 3p) 0.02104 2.35070 22 C 2 pz Val( 2p) 0.59193 -0.30990 23 C 2 pz Ryd( 3p) 0.00133 0.47278 24 C 2 dxy Ryd( 3d) 0.00200 2.16896 25 C 2 dxz Ryd( 3d) 0.00002 1.51819 26 C 2 dyz Ryd( 3d) 0.00200 2.16896 27 C 2 dx2y2 Ryd( 3d) 0.00090 2.29436 28 C 2 dz2 Ryd( 3d) 0.00032 1.81214 29 C 3 S Cor( 1S) 1.99898 -10.36958 30 C 3 S Val( 2S) 1.11947 -0.48889 31 C 3 S Ryd( 3S) 0.01796 1.65043 32 C 3 px Val( 2p) 0.81679 -0.16506 33 C 3 px Ryd( 3p) 0.02104 2.35070 34 C 3 py Val( 2p) 0.59193 -0.30990 35 C 3 py Ryd( 3p) 0.00133 0.47278 36 C 3 pz Val( 2p) 0.59193 -0.30990 37 C 3 pz Ryd( 3p) 0.00133 0.47278 38 C 3 dxy Ryd( 3d) 0.00200 2.16896 39 C 3 dxz Ryd( 3d) 0.00200 2.16896 40 C 3 dyz Ryd( 3d) 0.00002 1.51819 41 C 3 dx2y2 Ryd( 3d) 0.00090 2.29436 42 C 3 dz2 Ryd( 3d) 0.00032 1.81214 43 C 4 S Cor( 1S) 1.99898 -10.36958 44 C 4 S Val( 2S) 1.11947 -0.48889 45 C 4 S Ryd( 3S) 0.01796 1.65043 46 C 4 px Val( 2p) 0.59193 -0.30990 47 C 4 px Ryd( 3p) 0.00133 0.47278 48 C 4 py Val( 2p) 0.59193 -0.30990 49 C 4 py Ryd( 3p) 0.00133 0.47278 50 C 4 pz Val( 2p) 0.81679 -0.16506 51 C 4 pz Ryd( 3p) 0.02104 2.35070 52 C 4 dxy Ryd( 3d) 0.00002 1.51819 53 C 4 dxz Ryd( 3d) 0.00200 2.16896 54 C 4 dyz Ryd( 3d) 0.00200 2.16896 55 C 4 dx2y2 Ryd( 3d) 0.00003 1.57103 56 C 4 dz2 Ryd( 3d) 0.00118 2.53547 57 C 5 S Cor( 1S) 1.99898 -10.36958 58 C 5 S Val( 2S) 1.11947 -0.48889 59 C 5 S Ryd( 3S) 0.01796 1.65043 60 C 5 px Val( 2p) 0.59193 -0.30990 61 C 5 px Ryd( 3p) 0.00133 0.47278 62 C 5 py Val( 2p) 0.81679 -0.16506 63 C 5 py Ryd( 3p) 0.02104 2.35070 64 C 5 pz Val( 2p) 0.59193 -0.30990 65 C 5 pz Ryd( 3p) 0.00133 0.47278 66 C 5 dxy Ryd( 3d) 0.00200 2.16896 67 C 5 dxz Ryd( 3d) 0.00002 1.51819 68 C 5 dyz Ryd( 3d) 0.00200 2.16896 69 C 5 dx2y2 Ryd( 3d) 0.00090 2.29436 70 C 5 dz2 Ryd( 3d) 0.00032 1.81214 71 C 6 S Cor( 1S) 1.99898 -10.36958 72 C 6 S Val( 2S) 1.11947 -0.48889 73 C 6 S Ryd( 3S) 0.01796 1.65043 74 C 6 px Val( 2p) 0.81679 -0.16506 75 C 6 px Ryd( 3p) 0.02104 2.35070 76 C 6 py Val( 2p) 0.59193 -0.30990 77 C 6 py Ryd( 3p) 0.00133 0.47278 78 C 6 pz Val( 2p) 0.59193 -0.30990 79 C 6 pz Ryd( 3p) 0.00133 0.47278 80 C 6 dxy Ryd( 3d) 0.00200 2.16896 81 C 6 dxz Ryd( 3d) 0.00200 2.16896 82 C 6 dyz Ryd( 3d) 0.00002 1.51819 83 C 6 dx2y2 Ryd( 3d) 0.00090 2.29436 84 C 6 dz2 Ryd( 3d) 0.00032 1.81214 85 O 7 S Cor( 1S) 1.99965 -19.15319 86 O 7 S Val( 2S) 1.69695 -1.17307 87 O 7 S Ryd( 3S) 0.00138 4.07770 88 O 7 px Val( 2p) 1.47178 -0.51406 89 O 7 px Ryd( 3p) 0.00010 0.83122 90 O 7 py Val( 2p) 1.66175 -0.60031 91 O 7 py Ryd( 3p) 0.00033 0.80240 92 O 7 pz Val( 2p) 1.47178 -0.51406 93 O 7 pz Ryd( 3p) 0.00010 0.83122 94 O 7 dxy Ryd( 3d) 0.00656 1.65810 95 O 7 dxz Ryd( 3d) 0.00000 1.52903 96 O 7 dyz Ryd( 3d) 0.00656 1.65810 97 O 7 dx2y2 Ryd( 3d) 0.00676 2.15621 98 O 7 dz2 Ryd( 3d) 0.00225 1.73847 99 O 8 S Cor( 1S) 1.99965 -19.15319 100 O 8 S Val( 2S) 1.69695 -1.17307 101 O 8 S Ryd( 3S) 0.00138 4.07770 102 O 8 px Val( 2p) 1.66175 -0.60031 103 O 8 px Ryd( 3p) 0.00033 0.80240 104 O 8 py Val( 2p) 1.47178 -0.51406 105 O 8 py Ryd( 3p) 0.00010 0.83122 106 O 8 pz Val( 2p) 1.47178 -0.51406 107 O 8 pz Ryd( 3p) 0.00010 0.83122 108 O 8 dxy Ryd( 3d) 0.00656 1.65810 109 O 8 dxz Ryd( 3d) 0.00656 1.65810 110 O 8 dyz Ryd( 3d) 0.00000 1.52903 111 O 8 dx2y2 Ryd( 3d) 0.00676 2.15621 112 O 8 dz2 Ryd( 3d) 0.00225 1.73847 113 O 9 S Cor( 1S) 1.99965 -19.15319 114 O 9 S Val( 2S) 1.69695 -1.17307 115 O 9 S Ryd( 3S) 0.00138 4.07770 116 O 9 px Val( 2p) 1.47178 -0.51406 117 O 9 px Ryd( 3p) 0.00010 0.83122 118 O 9 py Val( 2p) 1.66175 -0.60031 119 O 9 py Ryd( 3p) 0.00033 0.80240 120 O 9 pz Val( 2p) 1.47178 -0.51406 121 O 9 pz Ryd( 3p) 0.00010 0.83122 122 O 9 dxy Ryd( 3d) 0.00656 1.65810 123 O 9 dxz Ryd( 3d) 0.00000 1.52903 124 O 9 dyz Ryd( 3d) 0.00656 1.65810 125 O 9 dx2y2 Ryd( 3d) 0.00676 2.15621 126 O 9 dz2 Ryd( 3d) 0.00225 1.73847 127 O 10 S Cor( 1S) 1.99965 -19.15319 128 O 10 S Val( 2S) 1.69695 -1.17307 129 O 10 S Ryd( 3S) 0.00138 4.07770 130 O 10 px Val( 2p) 1.47178 -0.51406 131 O 10 px Ryd( 3p) 0.00010 0.83122 132 O 10 py Val( 2p) 1.47178 -0.51406 133 O 10 py Ryd( 3p) 0.00010 0.83122 134 O 10 pz Val( 2p) 1.66175 -0.60031 135 O 10 pz Ryd( 3p) 0.00033 0.80240 136 O 10 dxy Ryd( 3d) 0.00000 1.52903 137 O 10 dxz Ryd( 3d) 0.00656 1.65810 138 O 10 dyz Ryd( 3d) 0.00656 1.65810 139 O 10 dx2y2 Ryd( 3d) 0.00000 1.52960 140 O 10 dz2 Ryd( 3d) 0.00901 2.36508 141 O 11 S Cor( 1S) 1.99965 -19.15319 142 O 11 S Val( 2S) 1.69695 -1.17307 143 O 11 S Ryd( 3S) 0.00138 4.07770 144 O 11 px Val( 2p) 1.66175 -0.60031 145 O 11 px Ryd( 3p) 0.00033 0.80240 146 O 11 py Val( 2p) 1.47178 -0.51406 147 O 11 py Ryd( 3p) 0.00010 0.83122 148 O 11 pz Val( 2p) 1.47178 -0.51406 149 O 11 pz Ryd( 3p) 0.00010 0.83122 150 O 11 dxy Ryd( 3d) 0.00656 1.65810 151 O 11 dxz Ryd( 3d) 0.00656 1.65810 152 O 11 dyz Ryd( 3d) 0.00000 1.52903 153 O 11 dx2y2 Ryd( 3d) 0.00676 2.15621 154 O 11 dz2 Ryd( 3d) 0.00225 1.73847 155 O 12 S Cor( 1S) 1.99965 -19.15319 156 O 12 S Val( 2S) 1.69695 -1.17307 157 O 12 S Ryd( 3S) 0.00138 4.07770 158 O 12 px Val( 2p) 1.47178 -0.51406 159 O 12 px Ryd( 3p) 0.00010 0.83122 160 O 12 py Val( 2p) 1.47178 -0.51406 161 O 12 py Ryd( 3p) 0.00010 0.83122 162 O 12 pz Val( 2p) 1.66175 -0.60031 163 O 12 pz Ryd( 3p) 0.00033 0.80240 164 O 12 dxy Ryd( 3d) 0.00000 1.52903 165 O 12 dxz Ryd( 3d) 0.00656 1.65810 166 O 12 dyz Ryd( 3d) 0.00656 1.65810 167 O 12 dx2y2 Ryd( 3d) 0.00000 1.52960 168 O 12 dz2 Ryd( 3d) 0.00901 2.36508 169 Mn 13 S Cor( 3S) 1.98515 -3.22321 170 Mn 13 S Val( 4S) 0.49517 0.72638 171 Mn 13 S Ryd( 5S) 0.00375 9.56441 172 Mn 13 px Cor( 3p) 1.99651 -2.27024 173 Mn 13 px Val( 4p) 0.35570 -0.03204 174 Mn 13 px Ryd( 5p) 0.00092 0.35144 175 Mn 13 py Cor( 3p) 1.99651 -2.27024 176 Mn 13 py Val( 4p) 0.35570 -0.03204 177 Mn 13 py Ryd( 5p) 0.00092 0.35144 178 Mn 13 pz Cor( 3p) 1.99651 -2.27024 179 Mn 13 pz Val( 4p) 0.35570 -0.03204 180 Mn 13 pz Ryd( 5p) 0.00092 0.35144 181 Mn 13 dxy Val( 3d) 1.76048 -0.44850 182 Mn 13 dxy Ryd( 4d) 0.00299 0.53067 183 Mn 13 dxz Val( 3d) 1.76048 -0.44850 184 Mn 13 dxz Ryd( 4d) 0.00299 0.53067 185 Mn 13 dyz Val( 3d) 1.76048 -0.44850 186 Mn 13 dyz Ryd( 4d) 0.00299 0.53067 187 Mn 13 dx2y2 Val( 3d) 1.09392 -0.46302 188 Mn 13 dx2y2 Ryd( 4d) 0.01326 1.17820 189 Mn 13 dz2 Val( 3d) 1.09392 -0.46302 190 Mn 13 dz2 Ryd( 4d) 0.01326 1.17820 [ 10 electrons found in the effective core potential] WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 4 low occupancy (<1.9990e) core orbitals found on Mn 13 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.83400 1.99898 3.12013 0.04690 5.16600 C 2 0.83400 1.99898 3.12013 0.04690 5.16600 C 3 0.83400 1.99898 3.12013 0.04690 5.16600 C 4 0.83400 1.99898 3.12013 0.04690 5.16600 C 5 0.83400 1.99898 3.12013 0.04690 5.16600 C 6 0.83400 1.99898 3.12013 0.04690 5.16600 O 7 -0.32596 1.99965 6.30227 0.02404 8.32596 O 8 -0.32596 1.99965 6.30227 0.02404 8.32596 O 9 -0.32596 1.99965 6.30227 0.02404 8.32596 O 10 -0.32596 1.99965 6.30227 0.02404 8.32596 O 11 -0.32596 1.99965 6.30227 0.02404 8.32596 O 12 -0.32596 1.99965 6.30227 0.02404 8.32596 Mn 13 -2.04825 17.97469 9.03155 0.04202 27.04825 ======================================================================= * Total * 1.00000 41.96646 65.56592 0.46762 108.00000 Natural Population -------------------------------------------------------- Effective Core 10.00000 Core 31.96646 ( 99.8952% of 32) Valence 65.56592 ( 99.3423% of 66) Natural Minimal Basis 107.53238 ( 99.5670% of 108) Natural Rydberg Basis 0.46762 ( 0.4330% of 108) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 2.00)3S( 0.02)3p( 0.02)3d( 0.01) C 2 [core]2S( 1.12)2p( 2.00)3S( 0.02)3p( 0.02)3d( 0.01) C 3 [core]2S( 1.12)2p( 2.00)3S( 0.02)3p( 0.02)3d( 0.01) C 4 [core]2S( 1.12)2p( 2.00)3S( 0.02)3p( 0.02)3d( 0.01) C 5 [core]2S( 1.12)2p( 2.00)3S( 0.02)3p( 0.02)3d( 0.01) C 6 [core]2S( 1.12)2p( 2.00)3S( 0.02)3p( 0.02)3d( 0.01) O 7 [core]2S( 1.70)2p( 4.61)3d( 0.02) O 8 [core]2S( 1.70)2p( 4.61)3d( 0.02) O 9 [core]2S( 1.70)2p( 4.61)3d( 0.02) O 10 [core]2S( 1.70)2p( 4.61)3d( 0.02) O 11 [core]2S( 1.70)2p( 4.61)3d( 0.02) O 12 [core]2S( 1.70)2p( 4.61)3d( 0.02) Mn 13 [core]4S( 0.50)3d( 7.47)4p( 1.07)4d( 0.04) 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) 1.90 106.45992 1.54008 16 24 0 9 9 0 0.07 2(2) 1.90 106.45992 1.54008 16 24 0 9 9 0 0.07 3(1) 1.80 105.08988 2.91012 16 24 0 9 3 3 1.33 4(2) 1.80 105.08988 2.91012 16 24 0 9 3 3 1.33 5(1) 1.70 106.45992 1.54008 16 24 0 9 0 0 0.07 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 4 low occupancy (<1.9990e) core orbitals found on Mn 13 -------------------------------------------------------- Effective Core 10.00000 Core 31.96645 ( 99.895% of 32) Valence Lewis 64.49347 ( 97.717% of 66) ================== ============================ Total Lewis 106.45992 ( 98.574% of 108) ----------------------------------------------------- Valence non-Lewis 1.37755 ( 1.276% of 108) Rydberg non-Lewis 0.16253 ( 0.150% of 108) ================== ============================ Total non-Lewis 1.54008 ( 1.426% of 108) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99732) BD ( 1) C 1 - O 10 ( 26.98%) 0.5195* C 1 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.9984 -0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0553 0.0000 0.0000 0.0000 ( 73.02%) 0.8545* O 10 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.9978 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0668 0.0000 0.0000 0.0000 2. (1.99732) BD ( 2) C 1 - O 10 ( 26.98%) 0.5195* C 1 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0065 0.0000 0.0000 0.0000 0.0000 0.0553 0.0000 0.0000 ( 73.02%) 0.8545* O 10 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.0668 0.0000 0.0000 3. (1.99429) BD ( 3) C 1 - O 10 ( 30.40%) 0.5513* C 1 s( 34.84%)p 1.87( 64.98%)d 0.01( 0.18%) -0.0005 0.5740 0.1378 0.0000 0.0000 0.0000 0.0000 0.8015 0.0856 0.0000 0.0000 0.0000 0.0000 0.0424 ( 69.60%) 0.8343* O 10 s( 47.64%)p 1.09( 51.88%)d 0.01( 0.48%) 0.0000 0.6900 0.0171 0.0000 0.0000 0.0000 0.0000 -0.7203 0.0053 0.0000 0.0000 0.0000 0.0000 0.0692 4. (1.89967) BD ( 1) C 1 -Mn 13 ( 69.73%) 0.8350* C 1 s( 66.45%)p 0.50( 33.55%)d 0.00( 0.00%) 0.0007 0.8139 -0.0451 0.0000 0.0000 0.0000 0.0000 -0.5784 0.0315 0.0000 0.0000 0.0000 0.0000 -0.0004 ( 30.27%) 0.5502*Mn 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) -0.0020 0.4082 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0016 0.7071 -0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5744 -0.0587 5. (1.99732) BD ( 1) C 2 - O 9 ( 26.98%) 0.5195* C 2 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.9984 -0.0065 0.0000 0.0000 0.0000 0.0000 0.0553 0.0000 0.0000 0.0000 0.0000 ( 73.02%) 0.8545* O 9 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.9978 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.0668 0.0000 0.0000 0.0000 0.0000 6. (1.99732) BD ( 2) C 2 - O 9 ( 26.98%) 0.5195* C 2 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0065 0.0000 0.0000 0.0553 0.0000 0.0000 ( 73.02%) 0.8545* O 9 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0016 0.0000 0.0000 -0.0668 0.0000 0.0000 7. (1.99429) BD ( 3) C 2 - O 9 ( 30.40%) 0.5513* C 2 s( 34.84%)p 1.87( 64.98%)d 0.01( 0.18%) -0.0005 0.5740 0.1378 0.0000 0.0000 0.8015 0.0856 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0367 -0.0212 ( 69.60%) 0.8343* O 9 s( 47.64%)p 1.09( 51.88%)d 0.01( 0.48%) 0.0000 0.6900 0.0171 0.0000 0.0000 -0.7203 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0599 -0.0346 8. (1.89967) BD ( 1) C 2 -Mn 13 ( 69.73%) 0.8350* C 2 s( 66.45%)p 0.50( 33.55%)d 0.00( 0.00%) 0.0007 0.8139 -0.0451 0.0000 0.0000 -0.5784 0.0315 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0002 ( 30.27%) 0.5502*Mn 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) -0.0020 0.4082 -0.0009 0.0000 0.0000 0.0000 -0.0016 0.7071 -0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4974 0.0508 -0.2872 0.0294 9. (1.99732) BD ( 1) C 3 - O 8 ( 26.98%) 0.5195* C 3 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0065 0.0000 0.0000 0.0553 0.0000 0.0000 0.0000 0.0000 ( 73.02%) 0.8545* O 8 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0016 0.0000 0.0000 -0.0668 0.0000 0.0000 0.0000 0.0000 10. (1.99732) BD ( 2) C 3 - O 8 ( 26.98%) 0.5195* C 3 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0065 0.0000 0.0553 0.0000 0.0000 0.0000 ( 73.02%) 0.8545* O 8 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0016 0.0000 -0.0668 0.0000 0.0000 0.0000 11. (1.99429) BD ( 3) C 3 - O 8 ( 30.40%) 0.5513* C 3 s( 34.84%)p 1.87( 64.98%)d 0.01( 0.18%) -0.0005 0.5740 0.1378 0.8015 0.0856 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0367 -0.0212 ( 69.60%) 0.8343* O 8 s( 47.64%)p 1.09( 51.88%)d 0.01( 0.48%) 0.0000 0.6900 0.0171 -0.7203 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0599 -0.0346 12. (1.89967) BD ( 1) C 3 -Mn 13 ( 69.73%) 0.8350* C 3 s( 66.45%)p 0.50( 33.55%)d 0.00( 0.00%) 0.0007 0.8139 -0.0451 -0.5784 0.0315 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0002 ( 30.27%) 0.5502*Mn 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) -0.0020 0.4082 -0.0009 -0.0016 0.7071 -0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4974 -0.0508 -0.2872 0.0294 13. (1.99732) BD ( 1) C 4 - O 12 ( 26.98%) 0.5195* C 4 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.9984 -0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0553 0.0000 0.0000 0.0000 ( 73.02%) 0.8545* O 12 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.9978 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0668 0.0000 0.0000 0.0000 14. (1.99732) BD ( 2) C 4 - O 12 ( 26.98%) 0.5195* C 4 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0065 0.0000 0.0000 0.0000 0.0000 -0.0553 0.0000 0.0000 ( 73.02%) 0.8545* O 12 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0668 0.0000 0.0000 15. (1.99429) BD ( 3) C 4 - O 12 ( 30.40%) 0.5513* C 4 s( 34.84%)p 1.87( 64.98%)d 0.01( 0.18%) -0.0005 0.5740 0.1378 0.0000 0.0000 0.0000 0.0000 -0.8015 -0.0856 0.0000 0.0000 0.0000 0.0000 0.0424 ( 69.60%) 0.8343* O 12 s( 47.64%)p 1.09( 51.88%)d 0.01( 0.48%) 0.0000 0.6900 0.0171 0.0000 0.0000 0.0000 0.0000 0.7203 -0.0053 0.0000 0.0000 0.0000 0.0000 0.0692 16. (1.89967) BD ( 1) C 4 -Mn 13 ( 69.73%) 0.8350* C 4 s( 66.45%)p 0.50( 33.55%)d 0.00( 0.00%) 0.0007 0.8139 -0.0451 0.0000 0.0000 0.0000 0.0000 0.5784 -0.0315 0.0000 0.0000 0.0000 0.0000 -0.0004 ( 30.27%) 0.5502*Mn 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) -0.0020 0.4082 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0016 -0.7071 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5744 -0.0587 17. (1.99732) BD ( 1) C 5 - O 7 ( 26.98%) 0.5195* C 5 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.9984 -0.0065 0.0000 0.0000 0.0000 0.0000 -0.0553 0.0000 0.0000 0.0000 0.0000 ( 73.02%) 0.8545* O 7 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.9978 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0668 0.0000 0.0000 0.0000 0.0000 18. (1.99732) BD ( 2) C 5 - O 7 ( 26.98%) 0.5195* C 5 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0065 0.0000 0.0000 -0.0553 0.0000 0.0000 ( 73.02%) 0.8545* O 7 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0016 0.0000 0.0000 0.0668 0.0000 0.0000 19. (1.99429) BD ( 3) C 5 - O 7 ( 30.40%) 0.5513* C 5 s( 34.84%)p 1.87( 64.98%)d 0.01( 0.18%) -0.0005 0.5740 0.1378 0.0000 0.0000 -0.8015 -0.0856 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0367 -0.0212 ( 69.60%) 0.8343* O 7 s( 47.64%)p 1.09( 51.88%)d 0.01( 0.48%) 0.0000 0.6900 0.0171 0.0000 0.0000 0.7203 -0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0599 -0.0346 20. (1.89967) BD ( 1) C 5 -Mn 13 ( 69.73%) 0.8350* C 5 s( 66.45%)p 0.50( 33.55%)d 0.00( 0.00%) 0.0007 0.8139 -0.0451 0.0000 0.0000 0.5784 -0.0315 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0002 ( 30.27%) 0.5502*Mn 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) -0.0020 0.4082 -0.0009 0.0000 0.0000 0.0000 0.0016 -0.7071 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4974 0.0508 -0.2872 0.0294 21. (1.99732) BD ( 1) C 6 - O 11 ( 26.98%) 0.5195* C 6 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0065 0.0000 0.0000 -0.0553 0.0000 0.0000 0.0000 0.0000 ( 73.02%) 0.8545* O 11 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0016 0.0000 0.0000 0.0668 0.0000 0.0000 0.0000 0.0000 22. (1.99732) BD ( 2) C 6 - O 11 ( 26.98%) 0.5195* C 6 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0065 0.0000 -0.0553 0.0000 0.0000 0.0000 ( 73.02%) 0.8545* O 11 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0016 0.0000 0.0668 0.0000 0.0000 0.0000 23. (1.99429) BD ( 3) C 6 - O 11 ( 30.40%) 0.5513* C 6 s( 34.84%)p 1.87( 64.98%)d 0.01( 0.18%) -0.0005 0.5740 0.1378 -0.8015 -0.0856 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0367 -0.0212 ( 69.60%) 0.8343* O 11 s( 47.64%)p 1.09( 51.88%)d 0.01( 0.48%) 0.0000 0.6900 0.0171 0.7203 -0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0599 -0.0346 24. (1.89967) BD ( 1) C 6 -Mn 13 ( 69.73%) 0.8350* C 6 s( 66.45%)p 0.50( 33.55%)d 0.00( 0.00%) 0.0007 0.8139 -0.0451 0.5784 -0.0315 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0002 ( 30.27%) 0.5502*Mn 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) -0.0020 0.4082 -0.0009 0.0016 -0.7071 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4974 -0.0508 -0.2872 0.0294 25. (1.99899) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99899) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0001 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99899) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0001 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99899) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99899) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0001 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99899) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0001 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99965) CR ( 1) O 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99965) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99965) CR ( 1) O 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (1.99965) CR ( 1) O 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99965) CR ( 1) O 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99965) CR ( 1) O 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.98512) CR ( 1)Mn 13 s(100.00%) 1.0000 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99650) CR ( 2)Mn 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.99650) CR ( 3)Mn 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. (1.99650) CR ( 4)Mn 13 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 1.0000 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. (1.97862) LP ( 1) O 7 s( 52.34%)p 0.91( 47.56%)d 0.00( 0.10%) -0.0006 0.7233 -0.0119 0.0000 0.0000 -0.6896 -0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0277 0.0160 42. (1.97862) LP ( 1) O 8 s( 52.34%)p 0.91( 47.56%)d 0.00( 0.10%) -0.0006 0.7233 -0.0119 0.6896 0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0277 0.0160 43. (1.97862) LP ( 1) O 9 s( 52.34%)p 0.91( 47.56%)d 0.00( 0.10%) -0.0006 0.7233 -0.0119 0.0000 0.0000 0.6896 0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0277 0.0160 44. (1.97862) LP ( 1) O 10 s( 52.34%)p 0.91( 47.56%)d 0.00( 0.10%) -0.0006 0.7233 -0.0119 0.0000 0.0000 0.0000 0.0000 0.6896 0.0056 0.0000 0.0000 0.0000 0.0000 -0.0320 45. (1.97862) LP ( 1) O 11 s( 52.34%)p 0.91( 47.56%)d 0.00( 0.10%) -0.0006 0.7233 -0.0119 -0.6896 -0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0277 0.0160 46. (1.97862) LP ( 1) O 12 s( 52.34%)p 0.91( 47.56%)d 0.00( 0.10%) -0.0006 0.7233 -0.0119 0.0000 0.0000 0.0000 0.0000 -0.6896 -0.0056 0.0000 0.0000 0.0000 0.0000 -0.0320 47. (1.76338) LP ( 1)Mn 13 s( 0.00%)p 0.00( 0.00%)d 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 0.9992 0.0406 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. (1.76338) LP ( 2)Mn 13 s( 0.00%)p 0.00( 0.00%)d 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 0.9992 0.0406 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. (1.76338) LP ( 3)Mn 13 s( 0.00%)p 0.00( 0.00%)d 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 0.9992 0.0406 0.0000 0.0000 0.0000 0.0000 50. (0.01697) RY*( 1) C 1 s( 16.33%)p 5.12( 83.67%)d 0.00( 0.00%) 0.0000 -0.0863 0.3947 0.0000 0.0000 0.0000 0.0000 -0.1027 0.9089 0.0000 0.0000 0.0000 0.0000 -0.0065 51. (0.00182) RY*( 2) C 1 s( 82.32%)p 0.21( 17.68%)d 0.00( 0.00%) 0.0000 -0.0094 0.9073 0.0000 0.0000 0.0000 0.0000 -0.1061 -0.4069 0.0000 0.0000 0.0000 0.0000 0.0046 52. (0.00162) RY*( 3) C 1 s( 0.00%)p 1.00( 69.09%)d 0.45( 30.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0363 0.8304 0.0000 0.0000 0.0000 0.0000 -0.5560 0.0000 0.0000 53. (0.00162) RY*( 4) C 1 s( 0.00%)p 1.00( 69.09%)d 0.45( 30.91%) 0.0000 0.0000 0.0000 0.0363 0.8304 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5560 0.0000 0.0000 0.0000 54. (0.00072) RY*( 5) C 1 s( 0.00%)p 1.00( 31.22%)d 2.20( 68.78%) 0.0000 0.0000 0.0000 -0.0423 0.5572 0.0000 0.0000 0.0000 0.0000 0.0000 0.8293 0.0000 0.0000 0.0000 55. (0.00072) RY*( 6) C 1 s( 0.00%)p 1.00( 31.22%)d 2.20( 68.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0423 0.5572 0.0000 0.0000 0.0000 0.0000 0.8293 0.0000 0.0000 56. (0.00011) RY*( 7) C 1 s( 0.07%)p 1.82( 0.12%)d99.99( 99.81%) 0.0000 0.0246 0.0075 0.0000 0.0000 0.0000 0.0000 0.0344 -0.0041 0.0000 0.0000 0.0000 0.0000 -0.9991 57. (0.00003) RY*( 8) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 58. (0.00002) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 59. (0.01697) RY*( 1) C 2 s( 16.33%)p 5.12( 83.67%)d 0.00( 0.00%) 0.0000 -0.0863 0.3947 0.0000 0.0000 -0.1027 0.9089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0056 0.0032 60. (0.00182) RY*( 2) C 2 s( 82.32%)p 0.21( 17.68%)d 0.00( 0.00%) 0.0000 -0.0094 0.9073 0.0000 0.0000 -0.1061 -0.4069 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0040 -0.0023 61. (0.00162) RY*( 3) C 2 s( 0.00%)p 1.00( 69.09%)d 0.45( 30.91%) 0.0000 0.0000 0.0000 0.0363 0.8304 0.0000 0.0000 0.0000 0.0000 -0.5560 0.0000 0.0000 0.0000 0.0000 62. (0.00162) RY*( 4) C 2 s( 0.00%)p 1.00( 69.09%)d 0.45( 30.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0363 0.8304 0.0000 0.0000 -0.5560 0.0000 0.0000 63. (0.00072) RY*( 5) C 2 s( 0.00%)p 1.00( 31.22%)d 2.20( 68.78%) 0.0000 0.0000 0.0000 -0.0423 0.5572 0.0000 0.0000 0.0000 0.0000 0.8293 0.0000 0.0000 0.0000 0.0000 64. (0.00072) RY*( 6) C 2 s( 0.00%)p 1.00( 31.22%)d 2.20( 68.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0423 0.5572 0.0000 0.0000 0.8293 0.0000 0.0000 65. (0.00011) RY*( 7) C 2 s( 0.07%)p 1.82( 0.12%)d99.99( 99.81%) 0.0000 0.0246 0.0075 0.0000 0.0000 0.0344 -0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.8652 0.4995 66. (0.00002) RY*( 8) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 67. (0.00003) RY*( 9) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 68. (0.01697) RY*( 1) C 3 s( 16.33%)p 5.12( 83.67%)d 0.00( 0.00%) 0.0000 -0.0863 0.3947 -0.1027 0.9089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0056 0.0032 69. (0.00182) RY*( 2) C 3 s( 82.32%)p 0.21( 17.68%)d 0.00( 0.00%) 0.0000 -0.0094 0.9073 -0.1061 -0.4069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0040 -0.0023 70. (0.00162) RY*( 3) C 3 s( 0.00%)p 1.00( 69.09%)d 0.45( 30.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0363 0.8304 0.0000 0.0000 -0.5560 0.0000 0.0000 0.0000 0.0000 71. (0.00162) RY*( 4) C 3 s( 0.00%)p 1.00( 69.09%)d 0.45( 30.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0363 0.8304 0.0000 -0.5560 0.0000 0.0000 0.0000 72. (0.00072) RY*( 5) C 3 s( 0.00%)p 1.00( 31.22%)d 2.20( 68.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0423 0.5572 0.0000 0.0000 0.8293 0.0000 0.0000 0.0000 0.0000 73. (0.00072) RY*( 6) C 3 s( 0.00%)p 1.00( 31.22%)d 2.20( 68.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0423 0.5572 0.0000 0.8293 0.0000 0.0000 0.0000 74. (0.00011) RY*( 7) C 3 s( 0.07%)p 1.82( 0.12%)d99.99( 99.81%) 0.0000 0.0246 0.0075 0.0344 -0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8652 0.4995 75. (0.00002) RY*( 8) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 76. (0.00003) RY*( 9) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 77. (0.01697) RY*( 1) C 4 s( 16.33%)p 5.12( 83.67%)d 0.00( 0.00%) 0.0000 -0.0863 0.3947 0.0000 0.0000 0.0000 0.0000 0.1027 -0.9089 0.0000 0.0000 0.0000 0.0000 -0.0065 78. (0.00182) RY*( 2) C 4 s( 82.32%)p 0.21( 17.68%)d 0.00( 0.00%) 0.0000 -0.0094 0.9073 0.0000 0.0000 0.0000 0.0000 0.1061 0.4069 0.0000 0.0000 0.0000 0.0000 0.0046 79. (0.00162) RY*( 3) C 4 s( 0.00%)p 1.00( 69.09%)d 0.45( 30.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0363 0.8304 0.0000 0.0000 0.0000 0.0000 0.5560 0.0000 0.0000 80. (0.00162) RY*( 4) C 4 s( 0.00%)p 1.00( 69.09%)d 0.45( 30.91%) 0.0000 0.0000 0.0000 0.0363 0.8304 0.0000 0.0000 0.0000 0.0000 0.0000 0.5560 0.0000 0.0000 0.0000 81. (0.00072) RY*( 5) C 4 s( 0.00%)p 1.00( 31.22%)d 2.20( 68.78%) 0.0000 0.0000 0.0000 0.0423 -0.5572 0.0000 0.0000 0.0000 0.0000 0.0000 0.8293 0.0000 0.0000 0.0000 82. (0.00072) RY*( 6) C 4 s( 0.00%)p 1.00( 31.22%)d 2.20( 68.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0423 -0.5572 0.0000 0.0000 0.0000 0.0000 0.8293 0.0000 0.0000 83. (0.00011) RY*( 7) C 4 s( 0.07%)p 1.82( 0.12%)d99.99( 99.81%) 0.0000 0.0246 0.0075 0.0000 0.0000 0.0000 0.0000 -0.0344 0.0041 0.0000 0.0000 0.0000 0.0000 -0.9991 84. (0.00003) RY*( 8) C 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 85. (0.00002) RY*( 9) C 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 86. (0.01697) RY*( 1) C 5 s( 16.33%)p 5.12( 83.67%)d 0.00( 0.00%) 0.0000 -0.0863 0.3947 0.0000 0.0000 0.1027 -0.9089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0056 0.0032 87. (0.00182) RY*( 2) C 5 s( 82.32%)p 0.21( 17.68%)d 0.00( 0.00%) 0.0000 -0.0094 0.9073 0.0000 0.0000 0.1061 0.4069 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0040 -0.0023 88. (0.00162) RY*( 3) C 5 s( 0.00%)p 1.00( 69.09%)d 0.45( 30.91%) 0.0000 0.0000 0.0000 0.0363 0.8304 0.0000 0.0000 0.0000 0.0000 0.5560 0.0000 0.0000 0.0000 0.0000 89. (0.00162) RY*( 4) C 5 s( 0.00%)p 1.00( 69.09%)d 0.45( 30.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0363 0.8304 0.0000 0.0000 0.5560 0.0000 0.0000 90. (0.00072) RY*( 5) C 5 s( 0.00%)p 1.00( 31.22%)d 2.20( 68.78%) 0.0000 0.0000 0.0000 0.0423 -0.5572 0.0000 0.0000 0.0000 0.0000 0.8293 0.0000 0.0000 0.0000 0.0000 91. (0.00072) RY*( 6) C 5 s( 0.00%)p 1.00( 31.22%)d 2.20( 68.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0423 -0.5572 0.0000 0.0000 0.8293 0.0000 0.0000 92. (0.00011) RY*( 7) C 5 s( 0.07%)p 1.82( 0.12%)d99.99( 99.81%) 0.0000 0.0246 0.0075 0.0000 0.0000 -0.0344 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.8652 0.4995 93. (0.00002) RY*( 8) C 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 94. (0.00003) RY*( 9) C 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 95. (0.01697) RY*( 1) C 6 s( 16.33%)p 5.12( 83.67%)d 0.00( 0.00%) 0.0000 -0.0863 0.3947 0.1027 -0.9089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0056 0.0032 96. (0.00182) RY*( 2) C 6 s( 82.32%)p 0.21( 17.68%)d 0.00( 0.00%) 0.0000 -0.0094 0.9073 0.1061 0.4069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0040 -0.0023 97. (0.00162) RY*( 3) C 6 s( 0.00%)p 1.00( 69.09%)d 0.45( 30.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0363 0.8304 0.0000 0.0000 0.5560 0.0000 0.0000 0.0000 0.0000 98. (0.00162) RY*( 4) C 6 s( 0.00%)p 1.00( 69.09%)d 0.45( 30.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0363 0.8304 0.0000 0.5560 0.0000 0.0000 0.0000 99. (0.00072) RY*( 5) C 6 s( 0.00%)p 1.00( 31.22%)d 2.20( 68.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0423 -0.5572 0.0000 0.0000 0.8293 0.0000 0.0000 0.0000 0.0000 100. (0.00072) RY*( 6) C 6 s( 0.00%)p 1.00( 31.22%)d 2.20( 68.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0423 -0.5572 0.0000 0.8293 0.0000 0.0000 0.0000 101. (0.00011) RY*( 7) C 6 s( 0.07%)p 1.82( 0.12%)d99.99( 99.81%) 0.0000 0.0246 0.0075 -0.0344 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8652 0.4995 102. (0.00002) RY*( 8) C 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 103. (0.00003) RY*( 9) C 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 104. (0.00104) RY*( 1) O 7 s( 61.25%)p 0.27( 16.26%)d 0.37( 22.49%) 0.0000 -0.0174 0.7824 0.0000 0.0000 -0.0505 -0.4000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4107 -0.2371 105. (0.00011) RY*( 2) O 7 s( 0.00%)p 1.00( 87.04%)d 0.15( 12.96%) 0.0000 0.0000 0.0000 0.0256 0.9326 0.0000 0.0000 0.0000 0.0000 -0.3600 0.0000 0.0000 0.0000 0.0000 106. (0.00011) RY*( 3) O 7 s( 0.00%)p 1.00( 87.04%)d 0.15( 12.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0256 0.9326 0.0000 0.0000 -0.3600 0.0000 0.0000 107. (0.00010) RY*( 4) O 7 s( 34.60%)p 1.52( 52.73%)d 0.37( 12.67%) 108. (0.00002) RY*( 5) O 7 s( 0.00%)p 1.00( 13.41%)d 6.46( 86.59%) 109. (0.00002) RY*( 6) O 7 s( 0.00%)p 1.00( 13.41%)d 6.46( 86.59%) 110. (0.00003) RY*( 7) O 7 s( 4.17%)p 7.56( 31.57%)d15.39( 64.26%) 111. (0.00000) RY*( 8) O 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 112. (0.00000) RY*( 9) O 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 113. (0.00104) RY*( 1) O 8 s( 61.25%)p 0.27( 16.26%)d 0.37( 22.49%) 0.0000 -0.0174 0.7824 0.0505 0.4000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4107 -0.2371 114. (0.00011) RY*( 2) O 8 s( 0.00%)p 1.00( 87.04%)d 0.15( 12.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0256 0.9326 0.0000 0.0000 0.3600 0.0000 0.0000 0.0000 0.0000 115. (0.00011) RY*( 3) O 8 s( 0.00%)p 1.00( 87.04%)d 0.15( 12.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0256 0.9326 0.0000 0.3600 0.0000 0.0000 0.0000 116. (0.00010) RY*( 4) O 8 s( 34.60%)p 1.52( 52.73%)d 0.37( 12.67%) 117. (0.00002) RY*( 5) O 8 s( 0.00%)p 1.00( 13.41%)d 6.46( 86.59%) 118. (0.00002) RY*( 6) O 8 s( 0.00%)p 1.00( 13.41%)d 6.46( 86.59%) 119. (0.00003) RY*( 7) O 8 s( 4.17%)p 7.56( 31.57%)d15.39( 64.26%) 120. (0.00000) RY*( 8) O 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 121. (0.00000) RY*( 9) O 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 122. (0.00104) RY*( 1) O 9 s( 61.25%)p 0.27( 16.26%)d 0.37( 22.49%) 0.0000 -0.0174 0.7824 0.0000 0.0000 0.0505 0.4000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4107 -0.2371 123. (0.00011) RY*( 2) O 9 s( 0.00%)p 1.00( 87.04%)d 0.15( 12.96%) 0.0000 0.0000 0.0000 0.0256 0.9326 0.0000 0.0000 0.0000 0.0000 0.3600 0.0000 0.0000 0.0000 0.0000 124. (0.00011) RY*( 3) O 9 s( 0.00%)p 1.00( 87.04%)d 0.15( 12.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0256 0.9326 0.0000 0.0000 0.3600 0.0000 0.0000 125. (0.00010) RY*( 4) O 9 s( 34.60%)p 1.52( 52.73%)d 0.37( 12.67%) 126. (0.00002) RY*( 5) O 9 s( 0.00%)p 1.00( 13.41%)d 6.46( 86.59%) 127. (0.00002) RY*( 6) O 9 s( 0.00%)p 1.00( 13.41%)d 6.46( 86.59%) 128. (0.00003) RY*( 7) O 9 s( 4.17%)p 7.56( 31.57%)d15.39( 64.26%) 129. (0.00000) RY*( 8) O 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 130. (0.00000) RY*( 9) O 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 131. (0.00104) RY*( 1) O 10 s( 61.25%)p 0.27( 16.26%)d 0.37( 22.49%) 0.0000 -0.0174 0.7824 0.0000 0.0000 0.0000 0.0000 0.0505 0.4000 0.0000 0.0000 0.0000 0.0000 0.4743 132. (0.00011) RY*( 2) O 10 s( 0.00%)p 1.00( 87.04%)d 0.15( 12.96%) 0.0000 0.0000 0.0000 0.0256 0.9326 0.0000 0.0000 0.0000 0.0000 0.0000 0.3600 0.0000 0.0000 0.0000 133. (0.00011) RY*( 3) O 10 s( 0.00%)p 1.00( 87.04%)d 0.15( 12.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0256 0.9326 0.0000 0.0000 0.0000 0.0000 0.3600 0.0000 0.0000 134. (0.00010) RY*( 4) O 10 s( 34.60%)p 1.52( 52.73%)d 0.37( 12.67%) 135. (0.00002) RY*( 5) O 10 s( 0.00%)p 1.00( 13.41%)d 6.46( 86.59%) 136. (0.00002) RY*( 6) O 10 s( 0.00%)p 1.00( 13.41%)d 6.46( 86.59%) 137. (0.00003) RY*( 7) O 10 s( 4.17%)p 7.56( 31.57%)d15.39( 64.26%) 138. (0.00000) RY*( 8) O 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 139. (0.00000) RY*( 9) O 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 140. (0.00104) RY*( 1) O 11 s( 61.25%)p 0.27( 16.26%)d 0.37( 22.49%) 0.0000 -0.0174 0.7824 -0.0505 -0.4000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4107 -0.2371 141. (0.00011) RY*( 2) O 11 s( 0.00%)p 1.00( 87.04%)d 0.15( 12.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0256 0.9326 0.0000 0.0000 -0.3600 0.0000 0.0000 0.0000 0.0000 142. (0.00011) RY*( 3) O 11 s( 0.00%)p 1.00( 87.04%)d 0.15( 12.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0256 0.9326 0.0000 -0.3600 0.0000 0.0000 0.0000 143. (0.00010) RY*( 4) O 11 s( 34.60%)p 1.52( 52.73%)d 0.37( 12.67%) 144. (0.00002) RY*( 5) O 11 s( 0.00%)p 1.00( 13.41%)d 6.46( 86.59%) 145. (0.00002) RY*( 6) O 11 s( 0.00%)p 1.00( 13.41%)d 6.46( 86.59%) 146. (0.00003) RY*( 7) O 11 s( 4.17%)p 7.56( 31.57%)d15.39( 64.26%) 147. (0.00000) RY*( 8) O 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 148. (0.00000) RY*( 9) O 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 149. (0.00104) RY*( 1) O 12 s( 61.25%)p 0.27( 16.26%)d 0.37( 22.49%) 0.0000 -0.0174 0.7824 0.0000 0.0000 0.0000 0.0000 -0.0505 -0.4000 0.0000 0.0000 0.0000 0.0000 0.4743 150. (0.00011) RY*( 2) O 12 s( 0.00%)p 1.00( 87.04%)d 0.15( 12.96%) 0.0000 0.0000 0.0000 0.0256 0.9326 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3600 0.0000 0.0000 0.0000 151. (0.00011) RY*( 3) O 12 s( 0.00%)p 1.00( 87.04%)d 0.15( 12.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0256 0.9326 0.0000 0.0000 0.0000 0.0000 -0.3600 0.0000 0.0000 152. (0.00010) RY*( 4) O 12 s( 34.60%)p 1.52( 52.73%)d 0.37( 12.67%) 153. (0.00002) RY*( 5) O 12 s( 0.00%)p 1.00( 13.41%)d 6.46( 86.59%) 154. (0.00002) RY*( 6) O 12 s( 0.00%)p 1.00( 13.41%)d 6.46( 86.59%) 155. (0.00003) RY*( 7) O 12 s( 4.17%)p 7.56( 31.57%)d15.39( 64.26%) 156. (0.00000) RY*( 8) O 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 157. (0.00000) RY*( 9) O 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 158. (0.00375) RY*( 1)Mn 13 s(100.00%) 0.0000 0.0022 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 159. (0.00273) RY*( 2)Mn 13 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 0.0000 0.1017 0.9948 0.0000 0.0000 160. (0.00273) RY*( 3)Mn 13 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 0.0000 0.0000 0.0000 0.1017 0.9948 161. (0.00094) RY*( 4)Mn 13 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 0.0076 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 162. (0.00094) RY*( 5)Mn 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0076 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 163. (0.00094) RY*( 6)Mn 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0076 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 164. (0.00008) RY*( 7)Mn 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 165. (0.00008) RY*( 8)Mn 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 166. (0.00008) RY*( 9)Mn 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 167. (0.07392) BD*( 1) C 1 - O 10 ( 73.02%) 0.8545* C 1 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.9984 -0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0553 0.0000 0.0000 0.0000 ( 26.98%) -0.5195* O 10 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.9978 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0668 0.0000 0.0000 0.0000 168. (0.07392) BD*( 2) C 1 - O 10 ( 73.02%) 0.8545* C 1 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0065 0.0000 0.0000 0.0000 0.0000 0.0553 0.0000 0.0000 ( 26.98%) -0.5195* O 10 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.0668 0.0000 0.0000 169. (0.00506) BD*( 3) C 1 - O 10 ( 69.60%) 0.8343* C 1 s( 34.84%)p 1.87( 64.98%)d 0.01( 0.18%) -0.0005 0.5740 0.1378 0.0000 0.0000 0.0000 0.0000 0.8015 0.0856 0.0000 0.0000 0.0000 0.0000 0.0424 ( 30.40%) -0.5513* O 10 s( 47.64%)p 1.09( 51.88%)d 0.01( 0.48%) 0.0000 0.6900 0.0171 0.0000 0.0000 0.0000 0.0000 -0.7203 0.0053 0.0000 0.0000 0.0000 0.0000 0.0692 170. (0.07671) BD*( 1) C 1 -Mn 13 ( 30.27%) 0.5502* C 1 s( 66.45%)p 0.50( 33.55%)d 0.00( 0.00%) -0.0007 -0.8139 0.0451 0.0000 0.0000 0.0000 0.0000 0.5784 -0.0315 0.0000 0.0000 0.0000 0.0000 0.0004 ( 69.73%) -0.8350*Mn 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) 0.0020 -0.4082 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0016 -0.7071 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5744 0.0587 171. (0.07392) BD*( 1) C 2 - O 9 ( 73.02%) 0.8545* C 2 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.9984 -0.0065 0.0000 0.0000 0.0000 0.0000 0.0553 0.0000 0.0000 0.0000 0.0000 ( 26.98%) -0.5195* O 9 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.9978 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.0668 0.0000 0.0000 0.0000 0.0000 172. (0.07392) BD*( 2) C 2 - O 9 ( 73.02%) 0.8545* C 2 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0065 0.0000 0.0000 0.0553 0.0000 0.0000 ( 26.98%) -0.5195* O 9 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0016 0.0000 0.0000 -0.0668 0.0000 0.0000 173. (0.00506) BD*( 3) C 2 - O 9 ( 69.60%) 0.8343* C 2 s( 34.84%)p 1.87( 64.98%)d 0.01( 0.18%) -0.0005 0.5740 0.1378 0.0000 0.0000 0.8015 0.0856 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0367 -0.0212 ( 30.40%) -0.5513* O 9 s( 47.64%)p 1.09( 51.88%)d 0.01( 0.48%) 0.0000 0.6900 0.0171 0.0000 0.0000 -0.7203 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0599 -0.0346 174. (0.07671) BD*( 1) C 2 -Mn 13 ( 30.27%) 0.5502* C 2 s( 66.45%)p 0.50( 33.55%)d 0.00( 0.00%) -0.0007 -0.8139 0.0451 0.0000 0.0000 0.5784 -0.0315 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.0002 ( 69.73%) -0.8350*Mn 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) 0.0020 -0.4082 0.0009 0.0000 0.0000 0.0000 0.0016 -0.7071 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4974 -0.0508 0.2872 -0.0294 175. (0.07392) BD*( 1) C 3 - O 8 ( 73.02%) 0.8545* C 3 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0065 0.0000 0.0000 0.0553 0.0000 0.0000 0.0000 0.0000 ( 26.98%) -0.5195* O 8 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0016 0.0000 0.0000 -0.0668 0.0000 0.0000 0.0000 0.0000 176. (0.07392) BD*( 2) C 3 - O 8 ( 73.02%) 0.8545* C 3 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0065 0.0000 0.0553 0.0000 0.0000 0.0000 ( 26.98%) -0.5195* O 8 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0016 0.0000 -0.0668 0.0000 0.0000 0.0000 177. (0.00506) BD*( 3) C 3 - O 8 ( 69.60%) 0.8343* C 3 s( 34.84%)p 1.87( 64.98%)d 0.01( 0.18%) -0.0005 0.5740 0.1378 0.8015 0.0856 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0367 -0.0212 ( 30.40%) -0.5513* O 8 s( 47.64%)p 1.09( 51.88%)d 0.01( 0.48%) 0.0000 0.6900 0.0171 -0.7203 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0599 -0.0346 178. (0.07671) BD*( 1) C 3 -Mn 13 ( 30.27%) 0.5502* C 3 s( 66.45%)p 0.50( 33.55%)d 0.00( 0.00%) -0.0007 -0.8139 0.0451 0.5784 -0.0315 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0002 ( 69.73%) -0.8350*Mn 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) 0.0020 -0.4082 0.0009 0.0016 -0.7071 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4974 0.0508 0.2872 -0.0294 179. (0.07392) BD*( 1) C 4 - O 12 ( 73.02%) 0.8545* C 4 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.9984 -0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0553 0.0000 0.0000 0.0000 ( 26.98%) -0.5195* O 12 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.9978 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0668 0.0000 0.0000 0.0000 180. (0.07392) BD*( 2) C 4 - O 12 ( 73.02%) 0.8545* C 4 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0065 0.0000 0.0000 0.0000 0.0000 -0.0553 0.0000 0.0000 ( 26.98%) -0.5195* O 12 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0668 0.0000 0.0000 181. (0.00506) BD*( 3) C 4 - O 12 ( 69.60%) 0.8343* C 4 s( 34.84%)p 1.87( 64.98%)d 0.01( 0.18%) -0.0005 0.5740 0.1378 0.0000 0.0000 0.0000 0.0000 -0.8015 -0.0856 0.0000 0.0000 0.0000 0.0000 0.0424 ( 30.40%) -0.5513* O 12 s( 47.64%)p 1.09( 51.88%)d 0.01( 0.48%) 0.0000 0.6900 0.0171 0.0000 0.0000 0.0000 0.0000 0.7203 -0.0053 0.0000 0.0000 0.0000 0.0000 0.0692 182. (0.07671) BD*( 1) C 4 -Mn 13 ( 30.27%) 0.5502* C 4 s( 66.45%)p 0.50( 33.55%)d 0.00( 0.00%) -0.0007 -0.8139 0.0451 0.0000 0.0000 0.0000 0.0000 -0.5784 0.0315 0.0000 0.0000 0.0000 0.0000 0.0004 ( 69.73%) -0.8350*Mn 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) 0.0020 -0.4082 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0016 0.7071 -0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5744 0.0587 183. (0.07392) BD*( 1) C 5 - O 7 ( 73.02%) 0.8545* C 5 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.9984 -0.0065 0.0000 0.0000 0.0000 0.0000 -0.0553 0.0000 0.0000 0.0000 0.0000 ( 26.98%) -0.5195* O 7 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.9978 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0668 0.0000 0.0000 0.0000 0.0000 184. (0.07392) BD*( 2) C 5 - O 7 ( 73.02%) 0.8545* C 5 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0065 0.0000 0.0000 -0.0553 0.0000 0.0000 ( 26.98%) -0.5195* O 7 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0016 0.0000 0.0000 0.0668 0.0000 0.0000 185. (0.00506) BD*( 3) C 5 - O 7 ( 69.60%) 0.8343* C 5 s( 34.84%)p 1.87( 64.98%)d 0.01( 0.18%) -0.0005 0.5740 0.1378 0.0000 0.0000 -0.8015 -0.0856 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0367 -0.0212 ( 30.40%) -0.5513* O 7 s( 47.64%)p 1.09( 51.88%)d 0.01( 0.48%) 0.0000 0.6900 0.0171 0.0000 0.0000 0.7203 -0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0599 -0.0346 186. (0.07671) BD*( 1) C 5 -Mn 13 ( 30.27%) 0.5502* C 5 s( 66.45%)p 0.50( 33.55%)d 0.00( 0.00%) -0.0007 -0.8139 0.0451 0.0000 0.0000 -0.5784 0.0315 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.0002 ( 69.73%) -0.8350*Mn 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) 0.0020 -0.4082 0.0009 0.0000 0.0000 0.0000 -0.0016 0.7071 -0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4974 -0.0508 0.2872 -0.0294 187. (0.07392) BD*( 1) C 6 - O 11 ( 73.02%) 0.8545* C 6 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0065 0.0000 0.0000 -0.0553 0.0000 0.0000 0.0000 0.0000 ( 26.98%) -0.5195* O 11 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0016 0.0000 0.0000 0.0668 0.0000 0.0000 0.0000 0.0000 188. (0.07392) BD*( 2) C 6 - O 11 ( 73.02%) 0.8545* C 6 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0065 0.0000 -0.0553 0.0000 0.0000 0.0000 ( 26.98%) -0.5195* O 11 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0016 0.0000 0.0668 0.0000 0.0000 0.0000 189. (0.00506) BD*( 3) C 6 - O 11 ( 69.60%) 0.8343* C 6 s( 34.84%)p 1.87( 64.98%)d 0.01( 0.18%) -0.0005 0.5740 0.1378 -0.8015 -0.0856 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0367 -0.0212 ( 30.40%) -0.5513* O 11 s( 47.64%)p 1.09( 51.88%)d 0.01( 0.48%) 0.0000 0.6900 0.0171 0.7203 -0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0599 -0.0346 190. (0.07671) BD*( 1) C 6 -Mn 13 ( 30.27%) 0.5502* C 6 s( 66.45%)p 0.50( 33.55%)d 0.00( 0.00%) -0.0007 -0.8139 0.0451 -0.5784 0.0315 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0002 ( 69.73%) -0.8350*Mn 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) 0.0020 -0.4082 0.0009 -0.0016 0.7071 -0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4974 0.0508 0.2872 -0.0294 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) C 1 - O 10 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 2. BD ( 2) C 1 - O 10 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 5. BD ( 1) C 2 - O 9 90.0 90.0 90.0 0.0 90.0 90.0 0.0 90.0 6. BD ( 2) C 2 - O 9 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) C 3 - O 8 90.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 10. BD ( 2) C 3 - O 8 90.0 0.0 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 4 - O 12 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 14. BD ( 2) C 4 - O 12 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 17. BD ( 1) C 5 - O 7 90.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 18. BD ( 2) C 5 - O 7 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 21. BD ( 1) C 6 - O 11 90.0 180.0 90.0 90.0 90.0 90.0 90.0 90.0 22. BD ( 2) C 6 - O 11 90.0 180.0 0.0 0.0 90.0 0.0 0.0 90.0 41. LP ( 1) O 7 -- -- 90.0 270.0 -- -- -- -- 42. LP ( 1) O 8 -- -- 90.0 0.0 -- -- -- -- 43. LP ( 1) O 9 -- -- 90.0 90.0 -- -- -- -- 44. LP ( 1) O 10 -- -- 0.0 0.0 -- -- -- -- 45. LP ( 1) O 11 -- -- 90.0 180.0 -- -- -- -- 46. LP ( 1) O 12 -- -- 180.0 0.0 -- -- -- -- 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 3. BD ( 3) C 1 - O 10 / 50. RY*( 1) C 1 5.49 2.56 0.106 3. BD ( 3) C 1 - O 10 / 51. RY*( 2) C 1 2.45 4.27 0.091 3. BD ( 3) C 1 - O 10 / 59. RY*( 1) C 2 1.28 2.56 0.051 3. BD ( 3) C 1 - O 10 / 60. RY*( 2) C 2 2.14 4.27 0.086 3. BD ( 3) C 1 - O 10 / 68. RY*( 1) C 3 1.28 2.56 0.051 3. BD ( 3) C 1 - O 10 / 69. RY*( 2) C 3 2.14 4.27 0.086 3. BD ( 3) C 1 - O 10 / 77. RY*( 1) C 4 1.42 2.56 0.054 3. BD ( 3) C 1 - O 10 / 78. RY*( 2) C 4 5.00 4.27 0.131 3. BD ( 3) C 1 - O 10 / 86. RY*( 1) C 5 1.28 2.56 0.051 3. BD ( 3) C 1 - O 10 / 87. RY*( 2) C 5 2.14 4.27 0.086 3. BD ( 3) C 1 - O 10 / 95. RY*( 1) C 6 1.28 2.56 0.051 3. BD ( 3) C 1 - O 10 / 96. RY*( 2) C 6 2.14 4.27 0.086 3. BD ( 3) C 1 - O 10 /104. RY*( 1) O 7 1.82 4.50 0.081 3. BD ( 3) C 1 - O 10 /107. RY*( 4) O 7 0.88 3.23 0.048 3. BD ( 3) C 1 - O 10 /113. RY*( 1) O 8 1.82 4.50 0.081 3. BD ( 3) C 1 - O 10 /116. RY*( 4) O 8 0.88 3.23 0.048 3. BD ( 3) C 1 - O 10 /122. RY*( 1) O 9 1.82 4.50 0.081 3. BD ( 3) C 1 - O 10 /125. RY*( 4) O 9 0.88 3.23 0.048 3. BD ( 3) C 1 - O 10 /131. RY*( 1) O 10 1.47 4.50 0.073 3. BD ( 3) C 1 - O 10 /134. RY*( 4) O 10 1.21 3.23 0.056 3. BD ( 3) C 1 - O 10 /140. RY*( 1) O 11 1.82 4.50 0.081 3. BD ( 3) C 1 - O 10 /143. RY*( 4) O 11 0.88 3.23 0.048 3. BD ( 3) C 1 - O 10 /149. RY*( 1) O 12 2.18 4.50 0.088 3. BD ( 3) C 1 - O 10 /152. RY*( 4) O 12 1.29 3.23 0.058 3. BD ( 3) C 1 - O 10 /158. RY*( 1)Mn 13 5.14 11.00 0.212 3. BD ( 3) C 1 - O 10 /160. RY*( 3)Mn 13 0.95 2.62 0.045 3. BD ( 3) C 1 - O 10 /170. BD*( 1) C 1 -Mn 13 2.77 1.65 0.061 3. BD ( 3) C 1 - O 10 /174. BD*( 1) C 2 -Mn 13 0.91 1.65 0.035 3. BD ( 3) C 1 - O 10 /178. BD*( 1) C 3 -Mn 13 0.91 1.65 0.035 3. BD ( 3) C 1 - O 10 /186. BD*( 1) C 5 -Mn 13 0.91 1.65 0.035 3. BD ( 3) C 1 - O 10 /190. BD*( 1) C 6 -Mn 13 0.91 1.65 0.035 4. BD ( 1) C 1 -Mn 13 / 50. RY*( 1) C 1 2.23 1.88 0.059 4. BD ( 1) C 1 -Mn 13 / 51. RY*( 2) C 1 2.71 3.59 0.090 4. BD ( 1) C 1 -Mn 13 / 59. RY*( 1) C 2 3.41 1.88 0.073 4. BD ( 1) C 1 -Mn 13 / 60. RY*( 2) C 2 3.46 3.59 0.102 4. BD ( 1) C 1 -Mn 13 / 68. RY*( 1) C 3 3.41 1.88 0.073 4. BD ( 1) C 1 -Mn 13 / 69. RY*( 2) C 3 3.46 3.59 0.102 4. BD ( 1) C 1 -Mn 13 / 77. RY*( 1) C 4 2.00 1.88 0.056 4. BD ( 1) C 1 -Mn 13 / 78. RY*( 2) C 4 3.10 3.59 0.097 4. BD ( 1) C 1 -Mn 13 / 86. RY*( 1) C 5 3.41 1.88 0.073 4. BD ( 1) C 1 -Mn 13 / 87. RY*( 2) C 5 3.46 3.59 0.102 4. BD ( 1) C 1 -Mn 13 / 95. RY*( 1) C 6 3.41 1.88 0.073 4. BD ( 1) C 1 -Mn 13 / 96. RY*( 2) C 6 3.46 3.59 0.102 4. BD ( 1) C 1 -Mn 13 /104. RY*( 1) O 7 2.11 3.82 0.082 4. BD ( 1) C 1 -Mn 13 /107. RY*( 4) O 7 1.34 2.55 0.054 4. BD ( 1) C 1 -Mn 13 /113. RY*( 1) O 8 2.11 3.82 0.082 4. BD ( 1) C 1 -Mn 13 /116. RY*( 4) O 8 1.34 2.55 0.054 4. BD ( 1) C 1 -Mn 13 /122. RY*( 1) O 9 2.11 3.82 0.082 4. BD ( 1) C 1 -Mn 13 /125. RY*( 4) O 9 1.34 2.55 0.054 4. BD ( 1) C 1 -Mn 13 /131. RY*( 1) O 10 6.45 3.82 0.144 4. BD ( 1) C 1 -Mn 13 /134. RY*( 4) O 10 0.91 2.55 0.044 4. BD ( 1) C 1 -Mn 13 /140. RY*( 1) O 11 2.11 3.82 0.082 4. BD ( 1) C 1 -Mn 13 /143. RY*( 4) O 11 1.34 2.55 0.054 4. BD ( 1) C 1 -Mn 13 /149. RY*( 1) O 12 2.70 3.82 0.093 4. BD ( 1) C 1 -Mn 13 /152. RY*( 4) O 12 1.52 2.55 0.057 4. BD ( 1) C 1 -Mn 13 /155. RY*( 7) O 12 0.52 3.17 0.037 4. BD ( 1) C 1 -Mn 13 /158. RY*( 1)Mn 13 5.59 10.32 0.220 4. BD ( 1) C 1 -Mn 13 /160. RY*( 3)Mn 13 0.69 1.94 0.034 4. BD ( 1) C 1 -Mn 13 /169. BD*( 3) C 1 - O 10 2.26 1.32 0.050 4. BD ( 1) C 1 -Mn 13 /170. BD*( 1) C 1 -Mn 13 3.53 0.97 0.052 4. BD ( 1) C 1 -Mn 13 /172. BD*( 2) C 2 - O 9 2.67 0.60 0.036 4. BD ( 1) C 1 -Mn 13 /174. BD*( 1) C 2 -Mn 13 4.67 0.97 0.060 4. BD ( 1) C 1 -Mn 13 /176. BD*( 2) C 3 - O 8 2.67 0.60 0.036 4. BD ( 1) C 1 -Mn 13 /178. BD*( 1) C 3 -Mn 13 4.67 0.97 0.060 4. BD ( 1) C 1 -Mn 13 /182. BD*( 1) C 4 -Mn 13 6.18 0.97 0.069 4. BD ( 1) C 1 -Mn 13 /184. BD*( 2) C 5 - O 7 2.67 0.60 0.036 4. BD ( 1) C 1 -Mn 13 /186. BD*( 1) C 5 -Mn 13 4.67 0.97 0.060 4. BD ( 1) C 1 -Mn 13 /188. BD*( 2) C 6 - O 11 2.67 0.60 0.036 4. BD ( 1) C 1 -Mn 13 /190. BD*( 1) C 6 -Mn 13 4.67 0.97 0.060 7. BD ( 3) C 2 - O 9 / 50. RY*( 1) C 1 1.28 2.56 0.051 7. BD ( 3) C 2 - O 9 / 51. RY*( 2) C 1 2.14 4.27 0.086 7. BD ( 3) C 2 - O 9 / 59. RY*( 1) C 2 5.49 2.56 0.106 7. BD ( 3) C 2 - O 9 / 60. RY*( 2) C 2 2.45 4.27 0.091 7. BD ( 3) C 2 - O 9 / 68. RY*( 1) C 3 1.28 2.56 0.051 7. BD ( 3) C 2 - O 9 / 69. RY*( 2) C 3 2.14 4.27 0.086 7. BD ( 3) C 2 - O 9 / 77. RY*( 1) C 4 1.28 2.56 0.051 7. BD ( 3) C 2 - O 9 / 78. RY*( 2) C 4 2.14 4.27 0.086 7. BD ( 3) C 2 - O 9 / 86. RY*( 1) C 5 1.42 2.56 0.054 7. BD ( 3) C 2 - O 9 / 87. RY*( 2) C 5 5.00 4.27 0.131 7. BD ( 3) C 2 - O 9 / 95. RY*( 1) C 6 1.28 2.56 0.051 7. BD ( 3) C 2 - O 9 / 96. RY*( 2) C 6 2.14 4.27 0.086 7. BD ( 3) C 2 - O 9 /104. RY*( 1) O 7 2.18 4.50 0.088 7. BD ( 3) C 2 - O 9 /107. RY*( 4) O 7 1.29 3.23 0.058 7. BD ( 3) C 2 - O 9 /113. RY*( 1) O 8 1.82 4.50 0.081 7. BD ( 3) C 2 - O 9 /116. RY*( 4) O 8 0.88 3.23 0.048 7. BD ( 3) C 2 - O 9 /122. RY*( 1) O 9 1.47 4.50 0.073 7. BD ( 3) C 2 - O 9 /125. RY*( 4) O 9 1.21 3.23 0.056 7. BD ( 3) C 2 - O 9 /131. RY*( 1) O 10 1.82 4.50 0.081 7. BD ( 3) C 2 - O 9 /134. RY*( 4) O 10 0.88 3.23 0.048 7. BD ( 3) C 2 - O 9 /140. RY*( 1) O 11 1.82 4.50 0.081 7. BD ( 3) C 2 - O 9 /143. RY*( 4) O 11 0.88 3.23 0.048 7. BD ( 3) C 2 - O 9 /149. RY*( 1) O 12 1.82 4.50 0.081 7. BD ( 3) C 2 - O 9 /152. RY*( 4) O 12 0.88 3.23 0.048 7. BD ( 3) C 2 - O 9 /158. RY*( 1)Mn 13 5.14 11.00 0.212 7. BD ( 3) C 2 - O 9 /159. RY*( 2)Mn 13 0.71 2.62 0.039 7. BD ( 3) C 2 - O 9 /170. BD*( 1) C 1 -Mn 13 0.91 1.65 0.035 7. BD ( 3) C 2 - O 9 /174. BD*( 1) C 2 -Mn 13 2.77 1.65 0.061 7. BD ( 3) C 2 - O 9 /178. BD*( 1) C 3 -Mn 13 0.91 1.65 0.035 7. BD ( 3) C 2 - O 9 /182. BD*( 1) C 4 -Mn 13 0.91 1.65 0.035 7. BD ( 3) C 2 - O 9 /190. BD*( 1) C 6 -Mn 13 0.91 1.65 0.035 8. BD ( 1) C 2 -Mn 13 / 50. RY*( 1) C 1 3.41 1.88 0.073 8. BD ( 1) C 2 -Mn 13 / 51. RY*( 2) C 1 3.46 3.59 0.102 8. BD ( 1) C 2 -Mn 13 / 59. RY*( 1) C 2 2.23 1.88 0.059 8. BD ( 1) C 2 -Mn 13 / 60. RY*( 2) C 2 2.71 3.59 0.090 8. BD ( 1) C 2 -Mn 13 / 68. RY*( 1) C 3 3.41 1.88 0.073 8. BD ( 1) C 2 -Mn 13 / 69. RY*( 2) C 3 3.46 3.59 0.102 8. BD ( 1) C 2 -Mn 13 / 77. RY*( 1) C 4 3.41 1.88 0.073 8. BD ( 1) C 2 -Mn 13 / 78. RY*( 2) C 4 3.46 3.59 0.102 8. BD ( 1) C 2 -Mn 13 / 86. RY*( 1) C 5 2.00 1.88 0.056 8. BD ( 1) C 2 -Mn 13 / 87. RY*( 2) C 5 3.10 3.59 0.097 8. BD ( 1) C 2 -Mn 13 / 95. RY*( 1) C 6 3.41 1.88 0.073 8. BD ( 1) C 2 -Mn 13 / 96. RY*( 2) C 6 3.46 3.59 0.102 8. BD ( 1) C 2 -Mn 13 /104. RY*( 1) O 7 2.70 3.82 0.093 8. BD ( 1) C 2 -Mn 13 /107. RY*( 4) O 7 1.52 2.55 0.057 8. BD ( 1) C 2 -Mn 13 /110. RY*( 7) O 7 0.52 3.17 0.037 8. BD ( 1) C 2 -Mn 13 /113. RY*( 1) O 8 2.11 3.82 0.082 8. BD ( 1) C 2 -Mn 13 /116. RY*( 4) O 8 1.34 2.55 0.054 8. BD ( 1) C 2 -Mn 13 /122. RY*( 1) O 9 6.45 3.82 0.144 8. BD ( 1) C 2 -Mn 13 /125. RY*( 4) O 9 0.91 2.55 0.044 8. BD ( 1) C 2 -Mn 13 /131. RY*( 1) O 10 2.11 3.82 0.082 8. BD ( 1) C 2 -Mn 13 /134. RY*( 4) O 10 1.34 2.55 0.054 8. BD ( 1) C 2 -Mn 13 /140. RY*( 1) O 11 2.11 3.82 0.082 8. BD ( 1) C 2 -Mn 13 /143. RY*( 4) O 11 1.34 2.55 0.054 8. BD ( 1) C 2 -Mn 13 /149. RY*( 1) O 12 2.11 3.82 0.082 8. BD ( 1) C 2 -Mn 13 /152. RY*( 4) O 12 1.34 2.55 0.054 8. BD ( 1) C 2 -Mn 13 /158. RY*( 1)Mn 13 5.59 10.32 0.220 8. BD ( 1) C 2 -Mn 13 /159. RY*( 2)Mn 13 0.52 1.94 0.029 8. BD ( 1) C 2 -Mn 13 /168. BD*( 2) C 1 - O 10 2.67 0.60 0.036 8. BD ( 1) C 2 -Mn 13 /170. BD*( 1) C 1 -Mn 13 4.67 0.97 0.060 8. BD ( 1) C 2 -Mn 13 /173. BD*( 3) C 2 - O 9 2.26 1.32 0.050 8. BD ( 1) C 2 -Mn 13 /174. BD*( 1) C 2 -Mn 13 3.53 0.97 0.052 8. BD ( 1) C 2 -Mn 13 /175. BD*( 1) C 3 - O 8 2.67 0.60 0.036 8. BD ( 1) C 2 -Mn 13 /178. BD*( 1) C 3 -Mn 13 4.67 0.97 0.060 8. BD ( 1) C 2 -Mn 13 /180. BD*( 2) C 4 - O 12 2.67 0.60 0.036 8. BD ( 1) C 2 -Mn 13 /182. BD*( 1) C 4 -Mn 13 4.67 0.97 0.060 8. BD ( 1) C 2 -Mn 13 /186. BD*( 1) C 5 -Mn 13 6.18 0.97 0.069 8. BD ( 1) C 2 -Mn 13 /187. BD*( 1) C 6 - O 11 2.67 0.60 0.036 8. BD ( 1) C 2 -Mn 13 /190. BD*( 1) C 6 -Mn 13 4.67 0.97 0.060 11. BD ( 3) C 3 - O 8 / 50. RY*( 1) C 1 1.28 2.56 0.051 11. BD ( 3) C 3 - O 8 / 51. RY*( 2) C 1 2.14 4.27 0.086 11. BD ( 3) C 3 - O 8 / 59. RY*( 1) C 2 1.28 2.56 0.051 11. BD ( 3) C 3 - O 8 / 60. RY*( 2) C 2 2.14 4.27 0.086 11. BD ( 3) C 3 - O 8 / 68. RY*( 1) C 3 5.49 2.56 0.106 11. BD ( 3) C 3 - O 8 / 69. RY*( 2) C 3 2.45 4.27 0.091 11. BD ( 3) C 3 - O 8 / 77. RY*( 1) C 4 1.28 2.56 0.051 11. BD ( 3) C 3 - O 8 / 78. RY*( 2) C 4 2.14 4.27 0.086 11. BD ( 3) C 3 - O 8 / 86. RY*( 1) C 5 1.28 2.56 0.051 11. BD ( 3) C 3 - O 8 / 87. RY*( 2) C 5 2.14 4.27 0.086 11. BD ( 3) C 3 - O 8 / 95. RY*( 1) C 6 1.42 2.56 0.054 11. BD ( 3) C 3 - O 8 / 96. RY*( 2) C 6 5.00 4.27 0.131 11. BD ( 3) C 3 - O 8 /104. RY*( 1) O 7 1.82 4.50 0.081 11. BD ( 3) C 3 - O 8 /107. RY*( 4) O 7 0.88 3.23 0.048 11. BD ( 3) C 3 - O 8 /113. RY*( 1) O 8 1.47 4.50 0.073 11. BD ( 3) C 3 - O 8 /116. RY*( 4) O 8 1.21 3.23 0.056 11. BD ( 3) C 3 - O 8 /122. RY*( 1) O 9 1.82 4.50 0.081 11. BD ( 3) C 3 - O 8 /125. RY*( 4) O 9 0.88 3.23 0.048 11. BD ( 3) C 3 - O 8 /131. RY*( 1) O 10 1.82 4.50 0.081 11. BD ( 3) C 3 - O 8 /134. RY*( 4) O 10 0.88 3.23 0.048 11. BD ( 3) C 3 - O 8 /140. RY*( 1) O 11 2.18 4.50 0.088 11. BD ( 3) C 3 - O 8 /143. RY*( 4) O 11 1.29 3.23 0.058 11. BD ( 3) C 3 - O 8 /149. RY*( 1) O 12 1.82 4.50 0.081 11. BD ( 3) C 3 - O 8 /152. RY*( 4) O 12 0.88 3.23 0.048 11. BD ( 3) C 3 - O 8 /158. RY*( 1)Mn 13 5.14 11.00 0.212 11. BD ( 3) C 3 - O 8 /159. RY*( 2)Mn 13 0.71 2.62 0.039 11. BD ( 3) C 3 - O 8 /170. BD*( 1) C 1 -Mn 13 0.91 1.65 0.035 11. BD ( 3) C 3 - O 8 /174. BD*( 1) C 2 -Mn 13 0.91 1.65 0.035 11. BD ( 3) C 3 - O 8 /178. BD*( 1) C 3 -Mn 13 2.77 1.65 0.061 11. BD ( 3) C 3 - O 8 /182. BD*( 1) C 4 -Mn 13 0.91 1.65 0.035 11. BD ( 3) C 3 - O 8 /186. BD*( 1) C 5 -Mn 13 0.91 1.65 0.035 12. BD ( 1) C 3 -Mn 13 / 50. RY*( 1) C 1 3.41 1.88 0.073 12. BD ( 1) C 3 -Mn 13 / 51. RY*( 2) C 1 3.46 3.59 0.102 12. BD ( 1) C 3 -Mn 13 / 59. RY*( 1) C 2 3.41 1.88 0.073 12. BD ( 1) C 3 -Mn 13 / 60. RY*( 2) C 2 3.46 3.59 0.102 12. BD ( 1) C 3 -Mn 13 / 68. RY*( 1) C 3 2.23 1.88 0.059 12. BD ( 1) C 3 -Mn 13 / 69. RY*( 2) C 3 2.71 3.59 0.090 12. BD ( 1) C 3 -Mn 13 / 77. RY*( 1) C 4 3.41 1.88 0.073 12. BD ( 1) C 3 -Mn 13 / 78. RY*( 2) C 4 3.46 3.59 0.102 12. BD ( 1) C 3 -Mn 13 / 86. RY*( 1) C 5 3.41 1.88 0.073 12. BD ( 1) C 3 -Mn 13 / 87. RY*( 2) C 5 3.46 3.59 0.102 12. BD ( 1) C 3 -Mn 13 / 95. RY*( 1) C 6 2.00 1.88 0.056 12. BD ( 1) C 3 -Mn 13 / 96. RY*( 2) C 6 3.10 3.59 0.097 12. BD ( 1) C 3 -Mn 13 /104. RY*( 1) O 7 2.11 3.82 0.082 12. BD ( 1) C 3 -Mn 13 /107. RY*( 4) O 7 1.34 2.55 0.054 12. BD ( 1) C 3 -Mn 13 /113. RY*( 1) O 8 6.45 3.82 0.144 12. BD ( 1) C 3 -Mn 13 /116. RY*( 4) O 8 0.91 2.55 0.044 12. BD ( 1) C 3 -Mn 13 /122. RY*( 1) O 9 2.11 3.82 0.082 12. BD ( 1) C 3 -Mn 13 /125. RY*( 4) O 9 1.34 2.55 0.054 12. BD ( 1) C 3 -Mn 13 /131. RY*( 1) O 10 2.11 3.82 0.082 12. BD ( 1) C 3 -Mn 13 /134. RY*( 4) O 10 1.34 2.55 0.054 12. BD ( 1) C 3 -Mn 13 /140. RY*( 1) O 11 2.70 3.82 0.093 12. BD ( 1) C 3 -Mn 13 /143. RY*( 4) O 11 1.52 2.55 0.057 12. BD ( 1) C 3 -Mn 13 /146. RY*( 7) O 11 0.52 3.17 0.037 12. BD ( 1) C 3 -Mn 13 /149. RY*( 1) O 12 2.11 3.82 0.082 12. BD ( 1) C 3 -Mn 13 /152. RY*( 4) O 12 1.34 2.55 0.054 12. BD ( 1) C 3 -Mn 13 /158. RY*( 1)Mn 13 5.59 10.32 0.220 12. BD ( 1) C 3 -Mn 13 /159. RY*( 2)Mn 13 0.52 1.94 0.029 12. BD ( 1) C 3 -Mn 13 /167. BD*( 1) C 1 - O 10 2.67 0.60 0.036 12. BD ( 1) C 3 -Mn 13 /170. BD*( 1) C 1 -Mn 13 4.67 0.97 0.060 12. BD ( 1) C 3 -Mn 13 /171. BD*( 1) C 2 - O 9 2.67 0.60 0.036 12. BD ( 1) C 3 -Mn 13 /174. BD*( 1) C 2 -Mn 13 4.67 0.97 0.060 12. BD ( 1) C 3 -Mn 13 /177. BD*( 3) C 3 - O 8 2.26 1.32 0.050 12. BD ( 1) C 3 -Mn 13 /178. BD*( 1) C 3 -Mn 13 3.53 0.97 0.052 12. BD ( 1) C 3 -Mn 13 /179. BD*( 1) C 4 - O 12 2.67 0.60 0.036 12. BD ( 1) C 3 -Mn 13 /182. BD*( 1) C 4 -Mn 13 4.67 0.97 0.060 12. BD ( 1) C 3 -Mn 13 /183. BD*( 1) C 5 - O 7 2.67 0.60 0.036 12. BD ( 1) C 3 -Mn 13 /186. BD*( 1) C 5 -Mn 13 4.67 0.97 0.060 12. BD ( 1) C 3 -Mn 13 /190. BD*( 1) C 6 -Mn 13 6.18 0.97 0.069 15. BD ( 3) C 4 - O 12 / 50. RY*( 1) C 1 1.42 2.56 0.054 15. BD ( 3) C 4 - O 12 / 51. RY*( 2) C 1 5.00 4.27 0.131 15. BD ( 3) C 4 - O 12 / 59. RY*( 1) C 2 1.28 2.56 0.051 15. BD ( 3) C 4 - O 12 / 60. RY*( 2) C 2 2.14 4.27 0.086 15. BD ( 3) C 4 - O 12 / 68. RY*( 1) C 3 1.28 2.56 0.051 15. BD ( 3) C 4 - O 12 / 69. RY*( 2) C 3 2.14 4.27 0.086 15. BD ( 3) C 4 - O 12 / 77. RY*( 1) C 4 5.49 2.56 0.106 15. BD ( 3) C 4 - O 12 / 78. RY*( 2) C 4 2.45 4.27 0.091 15. BD ( 3) C 4 - O 12 / 86. RY*( 1) C 5 1.28 2.56 0.051 15. BD ( 3) C 4 - O 12 / 87. RY*( 2) C 5 2.14 4.27 0.086 15. BD ( 3) C 4 - O 12 / 95. RY*( 1) C 6 1.28 2.56 0.051 15. BD ( 3) C 4 - O 12 / 96. RY*( 2) C 6 2.14 4.27 0.086 15. BD ( 3) C 4 - O 12 /104. RY*( 1) O 7 1.82 4.50 0.081 15. BD ( 3) C 4 - O 12 /107. RY*( 4) O 7 0.88 3.23 0.048 15. BD ( 3) C 4 - O 12 /113. RY*( 1) O 8 1.82 4.50 0.081 15. BD ( 3) C 4 - O 12 /116. RY*( 4) O 8 0.88 3.23 0.048 15. BD ( 3) C 4 - O 12 /122. RY*( 1) O 9 1.82 4.50 0.081 15. BD ( 3) C 4 - O 12 /125. RY*( 4) O 9 0.88 3.23 0.048 15. BD ( 3) C 4 - O 12 /131. RY*( 1) O 10 2.18 4.50 0.088 15. BD ( 3) C 4 - O 12 /134. RY*( 4) O 10 1.29 3.23 0.058 15. BD ( 3) C 4 - O 12 /140. RY*( 1) O 11 1.82 4.50 0.081 15. BD ( 3) C 4 - O 12 /143. RY*( 4) O 11 0.88 3.23 0.048 15. BD ( 3) C 4 - O 12 /149. RY*( 1) O 12 1.47 4.50 0.073 15. BD ( 3) C 4 - O 12 /152. RY*( 4) O 12 1.21 3.23 0.056 15. BD ( 3) C 4 - O 12 /158. RY*( 1)Mn 13 5.14 11.00 0.212 15. BD ( 3) C 4 - O 12 /160. RY*( 3)Mn 13 0.95 2.62 0.045 15. BD ( 3) C 4 - O 12 /174. BD*( 1) C 2 -Mn 13 0.91 1.65 0.035 15. BD ( 3) C 4 - O 12 /178. BD*( 1) C 3 -Mn 13 0.91 1.65 0.035 15. BD ( 3) C 4 - O 12 /182. BD*( 1) C 4 -Mn 13 2.77 1.65 0.061 15. BD ( 3) C 4 - O 12 /186. BD*( 1) C 5 -Mn 13 0.91 1.65 0.035 15. BD ( 3) C 4 - O 12 /190. BD*( 1) C 6 -Mn 13 0.91 1.65 0.035 16. BD ( 1) C 4 -Mn 13 / 50. RY*( 1) C 1 2.00 1.88 0.056 16. BD ( 1) C 4 -Mn 13 / 51. RY*( 2) C 1 3.10 3.59 0.097 16. BD ( 1) C 4 -Mn 13 / 59. RY*( 1) C 2 3.41 1.88 0.073 16. BD ( 1) C 4 -Mn 13 / 60. RY*( 2) C 2 3.46 3.59 0.102 16. BD ( 1) C 4 -Mn 13 / 68. RY*( 1) C 3 3.41 1.88 0.073 16. BD ( 1) C 4 -Mn 13 / 69. RY*( 2) C 3 3.46 3.59 0.102 16. BD ( 1) C 4 -Mn 13 / 77. RY*( 1) C 4 2.23 1.88 0.059 16. BD ( 1) C 4 -Mn 13 / 78. RY*( 2) C 4 2.71 3.59 0.090 16. BD ( 1) C 4 -Mn 13 / 86. RY*( 1) C 5 3.41 1.88 0.073 16. BD ( 1) C 4 -Mn 13 / 87. RY*( 2) C 5 3.46 3.59 0.102 16. BD ( 1) C 4 -Mn 13 / 95. RY*( 1) C 6 3.41 1.88 0.073 16. BD ( 1) C 4 -Mn 13 / 96. RY*( 2) C 6 3.46 3.59 0.102 16. BD ( 1) C 4 -Mn 13 /104. RY*( 1) O 7 2.11 3.82 0.082 16. BD ( 1) C 4 -Mn 13 /107. RY*( 4) O 7 1.34 2.55 0.054 16. BD ( 1) C 4 -Mn 13 /113. RY*( 1) O 8 2.11 3.82 0.082 16. BD ( 1) C 4 -Mn 13 /116. RY*( 4) O 8 1.34 2.55 0.054 16. BD ( 1) C 4 -Mn 13 /122. RY*( 1) O 9 2.11 3.82 0.082 16. BD ( 1) C 4 -Mn 13 /125. RY*( 4) O 9 1.34 2.55 0.054 16. BD ( 1) C 4 -Mn 13 /131. RY*( 1) O 10 2.70 3.82 0.093 16. BD ( 1) C 4 -Mn 13 /134. RY*( 4) O 10 1.52 2.55 0.057 16. BD ( 1) C 4 -Mn 13 /137. RY*( 7) O 10 0.52 3.17 0.037 16. BD ( 1) C 4 -Mn 13 /140. RY*( 1) O 11 2.11 3.82 0.082 16. BD ( 1) C 4 -Mn 13 /143. RY*( 4) O 11 1.34 2.55 0.054 16. BD ( 1) C 4 -Mn 13 /149. RY*( 1) O 12 6.45 3.82 0.144 16. BD ( 1) C 4 -Mn 13 /152. RY*( 4) O 12 0.91 2.55 0.044 16. BD ( 1) C 4 -Mn 13 /158. RY*( 1)Mn 13 5.59 10.32 0.220 16. BD ( 1) C 4 -Mn 13 /160. RY*( 3)Mn 13 0.69 1.94 0.034 16. BD ( 1) C 4 -Mn 13 /170. BD*( 1) C 1 -Mn 13 6.18 0.97 0.069 16. BD ( 1) C 4 -Mn 13 /172. BD*( 2) C 2 - O 9 2.67 0.60 0.036 16. BD ( 1) C 4 -Mn 13 /174. BD*( 1) C 2 -Mn 13 4.67 0.97 0.060 16. BD ( 1) C 4 -Mn 13 /176. BD*( 2) C 3 - O 8 2.67 0.60 0.036 16. BD ( 1) C 4 -Mn 13 /178. BD*( 1) C 3 -Mn 13 4.67 0.97 0.060 16. BD ( 1) C 4 -Mn 13 /181. BD*( 3) C 4 - O 12 2.26 1.32 0.050 16. BD ( 1) C 4 -Mn 13 /182. BD*( 1) C 4 -Mn 13 3.53 0.97 0.052 16. BD ( 1) C 4 -Mn 13 /184. BD*( 2) C 5 - O 7 2.67 0.60 0.036 16. BD ( 1) C 4 -Mn 13 /186. BD*( 1) C 5 -Mn 13 4.67 0.97 0.060 16. BD ( 1) C 4 -Mn 13 /188. BD*( 2) C 6 - O 11 2.67 0.60 0.036 16. BD ( 1) C 4 -Mn 13 /190. BD*( 1) C 6 -Mn 13 4.67 0.97 0.060 19. BD ( 3) C 5 - O 7 / 50. RY*( 1) C 1 1.28 2.56 0.051 19. BD ( 3) C 5 - O 7 / 51. RY*( 2) C 1 2.14 4.27 0.086 19. BD ( 3) C 5 - O 7 / 59. RY*( 1) C 2 1.42 2.56 0.054 19. BD ( 3) C 5 - O 7 / 60. RY*( 2) C 2 5.00 4.27 0.131 19. BD ( 3) C 5 - O 7 / 68. RY*( 1) C 3 1.28 2.56 0.051 19. BD ( 3) C 5 - O 7 / 69. RY*( 2) C 3 2.14 4.27 0.086 19. BD ( 3) C 5 - O 7 / 77. RY*( 1) C 4 1.28 2.56 0.051 19. BD ( 3) C 5 - O 7 / 78. RY*( 2) C 4 2.14 4.27 0.086 19. BD ( 3) C 5 - O 7 / 86. RY*( 1) C 5 5.49 2.56 0.106 19. BD ( 3) C 5 - O 7 / 87. RY*( 2) C 5 2.45 4.27 0.091 19. BD ( 3) C 5 - O 7 / 95. RY*( 1) C 6 1.28 2.56 0.051 19. BD ( 3) C 5 - O 7 / 96. RY*( 2) C 6 2.14 4.27 0.086 19. BD ( 3) C 5 - O 7 /104. RY*( 1) O 7 1.47 4.50 0.073 19. BD ( 3) C 5 - O 7 /107. RY*( 4) O 7 1.21 3.23 0.056 19. BD ( 3) C 5 - O 7 /113. RY*( 1) O 8 1.82 4.50 0.081 19. BD ( 3) C 5 - O 7 /116. RY*( 4) O 8 0.88 3.23 0.048 19. BD ( 3) C 5 - O 7 /122. RY*( 1) O 9 2.18 4.50 0.088 19. BD ( 3) C 5 - O 7 /125. RY*( 4) O 9 1.29 3.23 0.058 19. BD ( 3) C 5 - O 7 /131. RY*( 1) O 10 1.82 4.50 0.081 19. BD ( 3) C 5 - O 7 /134. RY*( 4) O 10 0.88 3.23 0.048 19. BD ( 3) C 5 - O 7 /140. RY*( 1) O 11 1.82 4.50 0.081 19. BD ( 3) C 5 - O 7 /143. RY*( 4) O 11 0.88 3.23 0.048 19. BD ( 3) C 5 - O 7 /149. RY*( 1) O 12 1.82 4.50 0.081 19. BD ( 3) C 5 - O 7 /152. RY*( 4) O 12 0.88 3.23 0.048 19. BD ( 3) C 5 - O 7 /158. RY*( 1)Mn 13 5.14 11.00 0.212 19. BD ( 3) C 5 - O 7 /159. RY*( 2)Mn 13 0.71 2.62 0.039 19. BD ( 3) C 5 - O 7 /170. BD*( 1) C 1 -Mn 13 0.91 1.65 0.035 19. BD ( 3) C 5 - O 7 /178. BD*( 1) C 3 -Mn 13 0.91 1.65 0.035 19. BD ( 3) C 5 - O 7 /182. BD*( 1) C 4 -Mn 13 0.91 1.65 0.035 19. BD ( 3) C 5 - O 7 /186. BD*( 1) C 5 -Mn 13 2.77 1.65 0.061 19. BD ( 3) C 5 - O 7 /190. BD*( 1) C 6 -Mn 13 0.91 1.65 0.035 20. BD ( 1) C 5 -Mn 13 / 50. RY*( 1) C 1 3.41 1.88 0.073 20. BD ( 1) C 5 -Mn 13 / 51. RY*( 2) C 1 3.46 3.59 0.102 20. BD ( 1) C 5 -Mn 13 / 59. RY*( 1) C 2 2.00 1.88 0.056 20. BD ( 1) C 5 -Mn 13 / 60. RY*( 2) C 2 3.10 3.59 0.097 20. BD ( 1) C 5 -Mn 13 / 68. RY*( 1) C 3 3.41 1.88 0.073 20. BD ( 1) C 5 -Mn 13 / 69. RY*( 2) C 3 3.46 3.59 0.102 20. BD ( 1) C 5 -Mn 13 / 77. RY*( 1) C 4 3.41 1.88 0.073 20. BD ( 1) C 5 -Mn 13 / 78. RY*( 2) C 4 3.46 3.59 0.102 20. BD ( 1) C 5 -Mn 13 / 86. RY*( 1) C 5 2.23 1.88 0.059 20. BD ( 1) C 5 -Mn 13 / 87. RY*( 2) C 5 2.71 3.59 0.090 20. BD ( 1) C 5 -Mn 13 / 95. RY*( 1) C 6 3.41 1.88 0.073 20. BD ( 1) C 5 -Mn 13 / 96. RY*( 2) C 6 3.46 3.59 0.102 20. BD ( 1) C 5 -Mn 13 /104. RY*( 1) O 7 6.45 3.82 0.144 20. BD ( 1) C 5 -Mn 13 /107. RY*( 4) O 7 0.91 2.55 0.044 20. BD ( 1) C 5 -Mn 13 /113. RY*( 1) O 8 2.11 3.82 0.082 20. BD ( 1) C 5 -Mn 13 /116. RY*( 4) O 8 1.34 2.55 0.054 20. BD ( 1) C 5 -Mn 13 /122. RY*( 1) O 9 2.70 3.82 0.093 20. BD ( 1) C 5 -Mn 13 /125. RY*( 4) O 9 1.52 2.55 0.057 20. BD ( 1) C 5 -Mn 13 /128. RY*( 7) O 9 0.52 3.17 0.037 20. BD ( 1) C 5 -Mn 13 /131. RY*( 1) O 10 2.11 3.82 0.082 20. BD ( 1) C 5 -Mn 13 /134. RY*( 4) O 10 1.34 2.55 0.054 20. BD ( 1) C 5 -Mn 13 /140. RY*( 1) O 11 2.11 3.82 0.082 20. BD ( 1) C 5 -Mn 13 /143. RY*( 4) O 11 1.34 2.55 0.054 20. BD ( 1) C 5 -Mn 13 /149. RY*( 1) O 12 2.11 3.82 0.082 20. BD ( 1) C 5 -Mn 13 /152. RY*( 4) O 12 1.34 2.55 0.054 20. BD ( 1) C 5 -Mn 13 /158. RY*( 1)Mn 13 5.59 10.32 0.220 20. BD ( 1) C 5 -Mn 13 /159. RY*( 2)Mn 13 0.52 1.94 0.029 20. BD ( 1) C 5 -Mn 13 /168. BD*( 2) C 1 - O 10 2.67 0.60 0.036 20. BD ( 1) C 5 -Mn 13 /170. BD*( 1) C 1 -Mn 13 4.67 0.97 0.060 20. BD ( 1) C 5 -Mn 13 /174. BD*( 1) C 2 -Mn 13 6.18 0.97 0.069 20. BD ( 1) C 5 -Mn 13 /175. BD*( 1) C 3 - O 8 2.67 0.60 0.036 20. BD ( 1) C 5 -Mn 13 /178. BD*( 1) C 3 -Mn 13 4.67 0.97 0.060 20. BD ( 1) C 5 -Mn 13 /180. BD*( 2) C 4 - O 12 2.67 0.60 0.036 20. BD ( 1) C 5 -Mn 13 /182. BD*( 1) C 4 -Mn 13 4.67 0.97 0.060 20. BD ( 1) C 5 -Mn 13 /185. BD*( 3) C 5 - O 7 2.26 1.32 0.050 20. BD ( 1) C 5 -Mn 13 /186. BD*( 1) C 5 -Mn 13 3.53 0.97 0.052 20. BD ( 1) C 5 -Mn 13 /187. BD*( 1) C 6 - O 11 2.67 0.60 0.036 20. BD ( 1) C 5 -Mn 13 /190. BD*( 1) C 6 -Mn 13 4.67 0.97 0.060 23. BD ( 3) C 6 - O 11 / 50. RY*( 1) C 1 1.28 2.56 0.051 23. BD ( 3) C 6 - O 11 / 51. RY*( 2) C 1 2.14 4.27 0.086 23. BD ( 3) C 6 - O 11 / 59. RY*( 1) C 2 1.28 2.56 0.051 23. BD ( 3) C 6 - O 11 / 60. RY*( 2) C 2 2.14 4.27 0.086 23. BD ( 3) C 6 - O 11 / 68. RY*( 1) C 3 1.42 2.56 0.054 23. BD ( 3) C 6 - O 11 / 69. RY*( 2) C 3 5.00 4.27 0.131 23. BD ( 3) C 6 - O 11 / 77. RY*( 1) C 4 1.28 2.56 0.051 23. BD ( 3) C 6 - O 11 / 78. RY*( 2) C 4 2.14 4.27 0.086 23. BD ( 3) C 6 - O 11 / 86. RY*( 1) C 5 1.28 2.56 0.051 23. BD ( 3) C 6 - O 11 / 87. RY*( 2) C 5 2.14 4.27 0.086 23. BD ( 3) C 6 - O 11 / 95. RY*( 1) C 6 5.49 2.56 0.106 23. BD ( 3) C 6 - O 11 / 96. RY*( 2) C 6 2.45 4.27 0.091 23. BD ( 3) C 6 - O 11 /104. RY*( 1) O 7 1.82 4.50 0.081 23. BD ( 3) C 6 - O 11 /107. RY*( 4) O 7 0.88 3.23 0.048 23. BD ( 3) C 6 - O 11 /113. RY*( 1) O 8 2.18 4.50 0.088 23. BD ( 3) C 6 - O 11 /116. RY*( 4) O 8 1.29 3.23 0.058 23. BD ( 3) C 6 - O 11 /122. RY*( 1) O 9 1.82 4.50 0.081 23. BD ( 3) C 6 - O 11 /125. RY*( 4) O 9 0.88 3.23 0.048 23. BD ( 3) C 6 - O 11 /131. RY*( 1) O 10 1.82 4.50 0.081 23. BD ( 3) C 6 - O 11 /134. RY*( 4) O 10 0.88 3.23 0.048 23. BD ( 3) C 6 - O 11 /140. RY*( 1) O 11 1.47 4.50 0.073 23. BD ( 3) C 6 - O 11 /143. RY*( 4) O 11 1.21 3.23 0.056 23. BD ( 3) C 6 - O 11 /149. RY*( 1) O 12 1.82 4.50 0.081 23. BD ( 3) C 6 - O 11 /152. RY*( 4) O 12 0.88 3.23 0.048 23. BD ( 3) C 6 - O 11 /158. RY*( 1)Mn 13 5.14 11.00 0.212 23. BD ( 3) C 6 - O 11 /159. RY*( 2)Mn 13 0.71 2.62 0.039 23. BD ( 3) C 6 - O 11 /170. BD*( 1) C 1 -Mn 13 0.91 1.65 0.035 23. BD ( 3) C 6 - O 11 /174. BD*( 1) C 2 -Mn 13 0.91 1.65 0.035 23. BD ( 3) C 6 - O 11 /182. BD*( 1) C 4 -Mn 13 0.91 1.65 0.035 23. BD ( 3) C 6 - O 11 /186. BD*( 1) C 5 -Mn 13 0.91 1.65 0.035 23. BD ( 3) C 6 - O 11 /190. BD*( 1) C 6 -Mn 13 2.77 1.65 0.061 24. BD ( 1) C 6 -Mn 13 / 50. RY*( 1) C 1 3.41 1.88 0.073 24. BD ( 1) C 6 -Mn 13 / 51. RY*( 2) C 1 3.46 3.59 0.102 24. BD ( 1) C 6 -Mn 13 / 59. RY*( 1) C 2 3.41 1.88 0.073 24. BD ( 1) C 6 -Mn 13 / 60. RY*( 2) C 2 3.46 3.59 0.102 24. BD ( 1) C 6 -Mn 13 / 68. RY*( 1) C 3 2.00 1.88 0.056 24. BD ( 1) C 6 -Mn 13 / 69. RY*( 2) C 3 3.10 3.59 0.097 24. BD ( 1) C 6 -Mn 13 / 77. RY*( 1) C 4 3.41 1.88 0.073 24. BD ( 1) C 6 -Mn 13 / 78. RY*( 2) C 4 3.46 3.59 0.102 24. BD ( 1) C 6 -Mn 13 / 86. RY*( 1) C 5 3.41 1.88 0.073 24. BD ( 1) C 6 -Mn 13 / 87. RY*( 2) C 5 3.46 3.59 0.102 24. BD ( 1) C 6 -Mn 13 / 95. RY*( 1) C 6 2.23 1.88 0.059 24. BD ( 1) C 6 -Mn 13 / 96. RY*( 2) C 6 2.71 3.59 0.090 24. BD ( 1) C 6 -Mn 13 /104. RY*( 1) O 7 2.11 3.82 0.082 24. BD ( 1) C 6 -Mn 13 /107. RY*( 4) O 7 1.34 2.55 0.054 24. BD ( 1) C 6 -Mn 13 /113. RY*( 1) O 8 2.70 3.82 0.093 24. BD ( 1) C 6 -Mn 13 /116. RY*( 4) O 8 1.52 2.55 0.057 24. BD ( 1) C 6 -Mn 13 /119. RY*( 7) O 8 0.52 3.17 0.037 24. BD ( 1) C 6 -Mn 13 /122. RY*( 1) O 9 2.11 3.82 0.082 24. BD ( 1) C 6 -Mn 13 /125. RY*( 4) O 9 1.34 2.55 0.054 24. BD ( 1) C 6 -Mn 13 /131. RY*( 1) O 10 2.11 3.82 0.082 24. BD ( 1) C 6 -Mn 13 /134. RY*( 4) O 10 1.34 2.55 0.054 24. BD ( 1) C 6 -Mn 13 /140. RY*( 1) O 11 6.45 3.82 0.144 24. BD ( 1) C 6 -Mn 13 /143. RY*( 4) O 11 0.91 2.55 0.044 24. BD ( 1) C 6 -Mn 13 /149. RY*( 1) O 12 2.11 3.82 0.082 24. BD ( 1) C 6 -Mn 13 /152. RY*( 4) O 12 1.34 2.55 0.054 24. BD ( 1) C 6 -Mn 13 /158. RY*( 1)Mn 13 5.59 10.32 0.220 24. BD ( 1) C 6 -Mn 13 /159. RY*( 2)Mn 13 0.52 1.94 0.029 24. BD ( 1) C 6 -Mn 13 /167. BD*( 1) C 1 - O 10 2.67 0.60 0.036 24. BD ( 1) C 6 -Mn 13 /170. BD*( 1) C 1 -Mn 13 4.67 0.97 0.060 24. BD ( 1) C 6 -Mn 13 /171. BD*( 1) C 2 - O 9 2.67 0.60 0.036 24. BD ( 1) C 6 -Mn 13 /174. BD*( 1) C 2 -Mn 13 4.67 0.97 0.060 24. BD ( 1) C 6 -Mn 13 /178. BD*( 1) C 3 -Mn 13 6.18 0.97 0.069 24. BD ( 1) C 6 -Mn 13 /179. BD*( 1) C 4 - O 12 2.67 0.60 0.036 24. BD ( 1) C 6 -Mn 13 /182. BD*( 1) C 4 -Mn 13 4.67 0.97 0.060 24. BD ( 1) C 6 -Mn 13 /183. BD*( 1) C 5 - O 7 2.67 0.60 0.036 24. BD ( 1) C 6 -Mn 13 /186. BD*( 1) C 5 -Mn 13 4.67 0.97 0.060 24. BD ( 1) C 6 -Mn 13 /189. BD*( 3) C 6 - O 11 2.26 1.32 0.050 24. BD ( 1) C 6 -Mn 13 /190. BD*( 1) C 6 -Mn 13 3.53 0.97 0.052 25. CR ( 1) C 1 /134. RY*( 4) O 10 0.52 12.16 0.071 25. CR ( 1) C 1 /170. BD*( 1) C 1 -Mn 13 1.09 10.57 0.098 26. CR ( 1) C 2 /125. RY*( 4) O 9 0.52 12.16 0.071 26. CR ( 1) C 2 /174. BD*( 1) C 2 -Mn 13 1.09 10.57 0.098 27. CR ( 1) C 3 /116. RY*( 4) O 8 0.52 12.16 0.071 27. CR ( 1) C 3 /178. BD*( 1) C 3 -Mn 13 1.09 10.57 0.098 28. CR ( 1) C 4 /152. RY*( 4) O 12 0.52 12.16 0.071 28. CR ( 1) C 4 /182. BD*( 1) C 4 -Mn 13 1.09 10.57 0.098 29. CR ( 1) C 5 /107. RY*( 4) O 7 0.52 12.16 0.071 29. CR ( 1) C 5 /186. BD*( 1) C 5 -Mn 13 1.09 10.57 0.098 30. CR ( 1) C 6 /143. RY*( 4) O 11 0.52 12.16 0.071 30. CR ( 1) C 6 /190. BD*( 1) C 6 -Mn 13 1.09 10.57 0.098 31. CR ( 1) O 7 / 86. RY*( 1) C 5 8.24 20.26 0.366 31. CR ( 1) O 7 /186. BD*( 1) C 5 -Mn 13 0.90 19.35 0.120 32. CR ( 1) O 8 / 68. RY*( 1) C 3 8.24 20.26 0.366 32. CR ( 1) O 8 /178. BD*( 1) C 3 -Mn 13 0.90 19.35 0.120 33. CR ( 1) O 9 / 59. RY*( 1) C 2 8.24 20.26 0.366 33. CR ( 1) O 9 /174. BD*( 1) C 2 -Mn 13 0.90 19.35 0.120 34. CR ( 1) O 10 / 50. RY*( 1) C 1 8.24 20.26 0.366 34. CR ( 1) O 10 /170. BD*( 1) C 1 -Mn 13 0.90 19.35 0.120 35. CR ( 1) O 11 / 95. RY*( 1) C 6 8.24 20.26 0.366 35. CR ( 1) O 11 /190. BD*( 1) C 6 -Mn 13 0.90 19.35 0.120 36. CR ( 1) O 12 / 77. RY*( 1) C 4 8.24 20.26 0.366 36. CR ( 1) O 12 /182. BD*( 1) C 4 -Mn 13 0.90 19.35 0.120 37. CR ( 1)Mn 13 / 50. RY*( 1) C 1 5.84 4.33 0.142 37. CR ( 1)Mn 13 / 51. RY*( 2) C 1 4.40 6.05 0.146 37. CR ( 1)Mn 13 / 59. RY*( 1) C 2 5.84 4.33 0.142 37. CR ( 1)Mn 13 / 60. RY*( 2) C 2 4.40 6.05 0.146 37. CR ( 1)Mn 13 / 68. RY*( 1) C 3 5.84 4.33 0.142 37. CR ( 1)Mn 13 / 69. RY*( 2) C 3 4.40 6.05 0.146 37. CR ( 1)Mn 13 / 77. RY*( 1) C 4 5.84 4.33 0.142 37. CR ( 1)Mn 13 / 78. RY*( 2) C 4 4.40 6.05 0.146 37. CR ( 1)Mn 13 / 86. RY*( 1) C 5 5.84 4.33 0.142 37. CR ( 1)Mn 13 / 87. RY*( 2) C 5 4.40 6.05 0.146 37. CR ( 1)Mn 13 / 95. RY*( 1) C 6 5.84 4.33 0.142 37. CR ( 1)Mn 13 / 96. RY*( 2) C 6 4.40 6.05 0.146 37. CR ( 1)Mn 13 /104. RY*( 1) O 7 2.13 6.27 0.104 37. CR ( 1)Mn 13 /107. RY*( 4) O 7 1.18 5.01 0.069 37. CR ( 1)Mn 13 /113. RY*( 1) O 8 2.13 6.27 0.104 37. CR ( 1)Mn 13 /116. RY*( 4) O 8 1.18 5.01 0.069 37. CR ( 1)Mn 13 /122. RY*( 1) O 9 2.13 6.27 0.104 37. CR ( 1)Mn 13 /125. RY*( 4) O 9 1.18 5.01 0.069 37. CR ( 1)Mn 13 /131. RY*( 1) O 10 2.13 6.27 0.104 37. CR ( 1)Mn 13 /134. RY*( 4) O 10 1.18 5.01 0.069 37. CR ( 1)Mn 13 /140. RY*( 1) O 11 2.13 6.27 0.104 37. CR ( 1)Mn 13 /143. RY*( 4) O 11 1.18 5.01 0.069 37. CR ( 1)Mn 13 /149. RY*( 1) O 12 2.13 6.27 0.104 37. CR ( 1)Mn 13 /152. RY*( 4) O 12 1.18 5.01 0.069 37. CR ( 1)Mn 13 /158. RY*( 1)Mn 13 8.86 12.78 0.301 37. CR ( 1)Mn 13 /169. BD*( 3) C 1 - O 10 3.57 3.78 0.104 37. CR ( 1)Mn 13 /170. BD*( 1) C 1 -Mn 13 0.97 3.42 0.052 37. CR ( 1)Mn 13 /173. BD*( 3) C 2 - O 9 3.57 3.78 0.104 37. CR ( 1)Mn 13 /174. BD*( 1) C 2 -Mn 13 0.97 3.42 0.052 37. CR ( 1)Mn 13 /177. BD*( 3) C 3 - O 8 3.57 3.78 0.104 37. CR ( 1)Mn 13 /178. BD*( 1) C 3 -Mn 13 0.97 3.42 0.052 37. CR ( 1)Mn 13 /181. BD*( 3) C 4 - O 12 3.57 3.78 0.104 37. CR ( 1)Mn 13 /182. BD*( 1) C 4 -Mn 13 0.97 3.42 0.052 37. CR ( 1)Mn 13 /185. BD*( 3) C 5 - O 7 3.57 3.78 0.104 37. CR ( 1)Mn 13 /186. BD*( 1) C 5 -Mn 13 0.97 3.42 0.052 37. CR ( 1)Mn 13 /189. BD*( 3) C 6 - O 11 3.57 3.78 0.104 37. CR ( 1)Mn 13 /190. BD*( 1) C 6 -Mn 13 0.97 3.42 0.052 38. CR ( 2)Mn 13 /167. BD*( 1) C 1 - O 10 0.50 2.10 0.030 38. CR ( 2)Mn 13 /171. BD*( 1) C 2 - O 9 0.50 2.10 0.030 38. CR ( 2)Mn 13 /177. BD*( 3) C 3 - O 8 1.65 2.83 0.061 38. CR ( 2)Mn 13 /179. BD*( 1) C 4 - O 12 0.50 2.10 0.030 38. CR ( 2)Mn 13 /183. BD*( 1) C 5 - O 7 0.50 2.10 0.030 38. CR ( 2)Mn 13 /189. BD*( 3) C 6 - O 11 1.65 2.83 0.061 39. CR ( 3)Mn 13 /168. BD*( 2) C 1 - O 10 0.50 2.10 0.030 39. CR ( 3)Mn 13 /173. BD*( 3) C 2 - O 9 1.65 2.83 0.061 39. CR ( 3)Mn 13 /175. BD*( 1) C 3 - O 8 0.50 2.10 0.030 39. CR ( 3)Mn 13 /180. BD*( 2) C 4 - O 12 0.50 2.10 0.030 39. CR ( 3)Mn 13 /185. BD*( 3) C 5 - O 7 1.65 2.83 0.061 39. CR ( 3)Mn 13 /187. BD*( 1) C 6 - O 11 0.50 2.10 0.030 40. CR ( 4)Mn 13 /169. BD*( 3) C 1 - O 10 1.65 2.83 0.061 40. CR ( 4)Mn 13 /172. BD*( 2) C 2 - O 9 0.50 2.10 0.030 40. CR ( 4)Mn 13 /176. BD*( 2) C 3 - O 8 0.50 2.10 0.030 40. CR ( 4)Mn 13 /181. BD*( 3) C 4 - O 12 1.65 2.83 0.061 40. CR ( 4)Mn 13 /184. BD*( 2) C 5 - O 7 0.50 2.10 0.030 40. CR ( 4)Mn 13 /188. BD*( 2) C 6 - O 11 0.50 2.10 0.030 41. LP ( 1) O 7 / 50. RY*( 1) C 1 1.17 2.03 0.044 41. LP ( 1) O 7 / 51. RY*( 2) C 1 2.01 3.75 0.078 41. LP ( 1) O 7 / 59. RY*( 1) C 2 1.24 2.03 0.045 41. LP ( 1) O 7 / 60. RY*( 2) C 2 1.94 3.75 0.076 41. LP ( 1) O 7 / 68. RY*( 1) C 3 1.17 2.03 0.044 41. LP ( 1) O 7 / 69. RY*( 2) C 3 2.01 3.75 0.078 41. LP ( 1) O 7 / 77. RY*( 1) C 4 1.17 2.03 0.044 41. LP ( 1) O 7 / 78. RY*( 2) C 4 2.01 3.75 0.078 41. LP ( 1) O 7 / 86. RY*( 1) C 5 17.51 2.03 0.169 41. LP ( 1) O 7 / 87. RY*( 2) C 5 1.15 3.75 0.059 41. LP ( 1) O 7 / 95. RY*( 1) C 6 1.17 2.03 0.044 41. LP ( 1) O 7 / 96. RY*( 2) C 6 2.01 3.75 0.078 41. LP ( 1) O 7 /104. RY*( 1) O 7 1.00 3.97 0.057 41. LP ( 1) O 7 /113. RY*( 1) O 8 1.43 3.97 0.068 41. LP ( 1) O 7 /116. RY*( 4) O 8 0.77 2.71 0.041 41. LP ( 1) O 7 /122. RY*( 1) O 9 1.36 3.97 0.066 41. LP ( 1) O 7 /125. RY*( 4) O 9 0.77 2.71 0.041 41. LP ( 1) O 7 /131. RY*( 1) O 10 1.43 3.97 0.068 41. LP ( 1) O 7 /134. RY*( 4) O 10 0.77 2.71 0.041 41. LP ( 1) O 7 /140. RY*( 1) O 11 1.43 3.97 0.068 41. LP ( 1) O 7 /143. RY*( 4) O 11 0.77 2.71 0.041 41. LP ( 1) O 7 /149. RY*( 1) O 12 1.43 3.97 0.068 41. LP ( 1) O 7 /152. RY*( 4) O 12 0.77 2.71 0.041 41. LP ( 1) O 7 /158. RY*( 1)Mn 13 3.20 10.48 0.164 41. LP ( 1) O 7 /170. BD*( 1) C 1 -Mn 13 0.61 1.12 0.024 41. LP ( 1) O 7 /178. BD*( 1) C 3 -Mn 13 0.61 1.12 0.024 41. LP ( 1) O 7 /182. BD*( 1) C 4 -Mn 13 0.61 1.12 0.024 41. LP ( 1) O 7 /185. BD*( 3) C 5 - O 7 0.51 1.48 0.025 41. LP ( 1) O 7 /186. BD*( 1) C 5 -Mn 13 5.18 1.12 0.069 41. LP ( 1) O 7 /190. BD*( 1) C 6 -Mn 13 0.61 1.12 0.024 42. LP ( 1) O 8 / 50. RY*( 1) C 1 1.17 2.03 0.044 42. LP ( 1) O 8 / 51. RY*( 2) C 1 2.01 3.75 0.078 42. LP ( 1) O 8 / 59. RY*( 1) C 2 1.17 2.03 0.044 42. LP ( 1) O 8 / 60. RY*( 2) C 2 2.01 3.75 0.078 42. LP ( 1) O 8 / 68. RY*( 1) C 3 17.51 2.03 0.169 42. LP ( 1) O 8 / 69. RY*( 2) C 3 1.15 3.75 0.059 42. LP ( 1) O 8 / 77. RY*( 1) C 4 1.17 2.03 0.044 42. LP ( 1) O 8 / 78. RY*( 2) C 4 2.01 3.75 0.078 42. LP ( 1) O 8 / 86. RY*( 1) C 5 1.17 2.03 0.044 42. LP ( 1) O 8 / 87. RY*( 2) C 5 2.01 3.75 0.078 42. LP ( 1) O 8 / 95. RY*( 1) C 6 1.24 2.03 0.045 42. LP ( 1) O 8 / 96. RY*( 2) C 6 1.94 3.75 0.076 42. LP ( 1) O 8 /104. RY*( 1) O 7 1.43 3.97 0.068 42. LP ( 1) O 8 /107. RY*( 4) O 7 0.77 2.71 0.041 42. LP ( 1) O 8 /113. RY*( 1) O 8 1.00 3.97 0.057 42. LP ( 1) O 8 /122. RY*( 1) O 9 1.43 3.97 0.068 42. LP ( 1) O 8 /125. RY*( 4) O 9 0.77 2.71 0.041 42. LP ( 1) O 8 /131. RY*( 1) O 10 1.43 3.97 0.068 42. LP ( 1) O 8 /134. RY*( 4) O 10 0.77 2.71 0.041 42. LP ( 1) O 8 /140. RY*( 1) O 11 1.36 3.97 0.066 42. LP ( 1) O 8 /143. RY*( 4) O 11 0.77 2.71 0.041 42. LP ( 1) O 8 /149. RY*( 1) O 12 1.43 3.97 0.068 42. LP ( 1) O 8 /152. RY*( 4) O 12 0.77 2.71 0.041 42. LP ( 1) O 8 /158. RY*( 1)Mn 13 3.20 10.48 0.164 42. LP ( 1) O 8 /170. BD*( 1) C 1 -Mn 13 0.61 1.12 0.024 42. LP ( 1) O 8 /174. BD*( 1) C 2 -Mn 13 0.61 1.12 0.024 42. LP ( 1) O 8 /177. BD*( 3) C 3 - O 8 0.51 1.48 0.025 42. LP ( 1) O 8 /178. BD*( 1) C 3 -Mn 13 5.18 1.12 0.069 42. LP ( 1) O 8 /182. BD*( 1) C 4 -Mn 13 0.61 1.12 0.024 42. LP ( 1) O 8 /186. BD*( 1) C 5 -Mn 13 0.61 1.12 0.024 43. LP ( 1) O 9 / 50. RY*( 1) C 1 1.17 2.03 0.044 43. LP ( 1) O 9 / 51. RY*( 2) C 1 2.01 3.75 0.078 43. LP ( 1) O 9 / 59. RY*( 1) C 2 17.51 2.03 0.169 43. LP ( 1) O 9 / 60. RY*( 2) C 2 1.15 3.75 0.059 43. LP ( 1) O 9 / 68. RY*( 1) C 3 1.17 2.03 0.044 43. LP ( 1) O 9 / 69. RY*( 2) C 3 2.01 3.75 0.078 43. LP ( 1) O 9 / 77. RY*( 1) C 4 1.17 2.03 0.044 43. LP ( 1) O 9 / 78. RY*( 2) C 4 2.01 3.75 0.078 43. LP ( 1) O 9 / 86. RY*( 1) C 5 1.24 2.03 0.045 43. LP ( 1) O 9 / 87. RY*( 2) C 5 1.94 3.75 0.076 43. LP ( 1) O 9 / 95. RY*( 1) C 6 1.17 2.03 0.044 43. LP ( 1) O 9 / 96. RY*( 2) C 6 2.01 3.75 0.078 43. LP ( 1) O 9 /104. RY*( 1) O 7 1.36 3.97 0.066 43. LP ( 1) O 9 /107. RY*( 4) O 7 0.77 2.71 0.041 43. LP ( 1) O 9 /113. RY*( 1) O 8 1.43 3.97 0.068 43. LP ( 1) O 9 /116. RY*( 4) O 8 0.77 2.71 0.041 43. LP ( 1) O 9 /122. RY*( 1) O 9 1.00 3.97 0.057 43. LP ( 1) O 9 /131. RY*( 1) O 10 1.43 3.97 0.068 43. LP ( 1) O 9 /134. RY*( 4) O 10 0.77 2.71 0.041 43. LP ( 1) O 9 /140. RY*( 1) O 11 1.43 3.97 0.068 43. LP ( 1) O 9 /143. RY*( 4) O 11 0.77 2.71 0.041 43. LP ( 1) O 9 /149. RY*( 1) O 12 1.43 3.97 0.068 43. LP ( 1) O 9 /152. RY*( 4) O 12 0.77 2.71 0.041 43. LP ( 1) O 9 /158. RY*( 1)Mn 13 3.20 10.48 0.164 43. LP ( 1) O 9 /170. BD*( 1) C 1 -Mn 13 0.61 1.12 0.024 43. LP ( 1) O 9 /173. BD*( 3) C 2 - O 9 0.51 1.48 0.025 43. LP ( 1) O 9 /174. BD*( 1) C 2 -Mn 13 5.18 1.12 0.069 43. LP ( 1) O 9 /178. BD*( 1) C 3 -Mn 13 0.61 1.12 0.024 43. LP ( 1) O 9 /182. BD*( 1) C 4 -Mn 13 0.61 1.12 0.024 43. LP ( 1) O 9 /190. BD*( 1) C 6 -Mn 13 0.61 1.12 0.024 44. LP ( 1) O 10 / 50. RY*( 1) C 1 17.51 2.03 0.169 44. LP ( 1) O 10 / 51. RY*( 2) C 1 1.15 3.75 0.059 44. LP ( 1) O 10 / 59. RY*( 1) C 2 1.17 2.03 0.044 44. LP ( 1) O 10 / 60. RY*( 2) C 2 2.01 3.75 0.078 44. LP ( 1) O 10 / 68. RY*( 1) C 3 1.17 2.03 0.044 44. LP ( 1) O 10 / 69. RY*( 2) C 3 2.01 3.75 0.078 44. LP ( 1) O 10 / 77. RY*( 1) C 4 1.24 2.03 0.045 44. LP ( 1) O 10 / 78. RY*( 2) C 4 1.94 3.75 0.076 44. LP ( 1) O 10 / 86. RY*( 1) C 5 1.17 2.03 0.044 44. LP ( 1) O 10 / 87. RY*( 2) C 5 2.01 3.75 0.078 44. LP ( 1) O 10 / 95. RY*( 1) C 6 1.17 2.03 0.044 44. LP ( 1) O 10 / 96. RY*( 2) C 6 2.01 3.75 0.078 44. LP ( 1) O 10 /104. RY*( 1) O 7 1.43 3.97 0.068 44. LP ( 1) O 10 /107. RY*( 4) O 7 0.77 2.71 0.041 44. LP ( 1) O 10 /113. RY*( 1) O 8 1.43 3.97 0.068 44. LP ( 1) O 10 /116. RY*( 4) O 8 0.77 2.71 0.041 44. LP ( 1) O 10 /122. RY*( 1) O 9 1.43 3.97 0.068 44. LP ( 1) O 10 /125. RY*( 4) O 9 0.77 2.71 0.041 44. LP ( 1) O 10 /131. RY*( 1) O 10 1.00 3.97 0.057 44. LP ( 1) O 10 /140. RY*( 1) O 11 1.43 3.97 0.068 44. LP ( 1) O 10 /143. RY*( 4) O 11 0.77 2.71 0.041 44. LP ( 1) O 10 /149. RY*( 1) O 12 1.36 3.97 0.066 44. LP ( 1) O 10 /152. RY*( 4) O 12 0.77 2.71 0.041 44. LP ( 1) O 10 /158. RY*( 1)Mn 13 3.20 10.48 0.164 44. LP ( 1) O 10 /169. BD*( 3) C 1 - O 10 0.51 1.48 0.025 44. LP ( 1) O 10 /170. BD*( 1) C 1 -Mn 13 5.18 1.12 0.069 44. LP ( 1) O 10 /174. BD*( 1) C 2 -Mn 13 0.61 1.12 0.024 44. LP ( 1) O 10 /178. BD*( 1) C 3 -Mn 13 0.61 1.12 0.024 44. LP ( 1) O 10 /186. BD*( 1) C 5 -Mn 13 0.61 1.12 0.024 44. LP ( 1) O 10 /190. BD*( 1) C 6 -Mn 13 0.61 1.12 0.024 45. LP ( 1) O 11 / 50. RY*( 1) C 1 1.17 2.03 0.044 45. LP ( 1) O 11 / 51. RY*( 2) C 1 2.01 3.75 0.078 45. LP ( 1) O 11 / 59. RY*( 1) C 2 1.17 2.03 0.044 45. LP ( 1) O 11 / 60. RY*( 2) C 2 2.01 3.75 0.078 45. LP ( 1) O 11 / 68. RY*( 1) C 3 1.24 2.03 0.045 45. LP ( 1) O 11 / 69. RY*( 2) C 3 1.94 3.75 0.076 45. LP ( 1) O 11 / 77. RY*( 1) C 4 1.17 2.03 0.044 45. LP ( 1) O 11 / 78. RY*( 2) C 4 2.01 3.75 0.078 45. LP ( 1) O 11 / 86. RY*( 1) C 5 1.17 2.03 0.044 45. LP ( 1) O 11 / 87. RY*( 2) C 5 2.01 3.75 0.078 45. LP ( 1) O 11 / 95. RY*( 1) C 6 17.51 2.03 0.169 45. LP ( 1) O 11 / 96. RY*( 2) C 6 1.15 3.75 0.059 45. LP ( 1) O 11 /104. RY*( 1) O 7 1.43 3.97 0.068 45. LP ( 1) O 11 /107. RY*( 4) O 7 0.77 2.71 0.041 45. LP ( 1) O 11 /113. RY*( 1) O 8 1.36 3.97 0.066 45. LP ( 1) O 11 /116. RY*( 4) O 8 0.77 2.71 0.041 45. LP ( 1) O 11 /122. RY*( 1) O 9 1.43 3.97 0.068 45. LP ( 1) O 11 /125. RY*( 4) O 9 0.77 2.71 0.041 45. LP ( 1) O 11 /131. RY*( 1) O 10 1.43 3.97 0.068 45. LP ( 1) O 11 /134. RY*( 4) O 10 0.77 2.71 0.041 45. LP ( 1) O 11 /140. RY*( 1) O 11 1.00 3.97 0.057 45. LP ( 1) O 11 /149. RY*( 1) O 12 1.43 3.97 0.068 45. LP ( 1) O 11 /152. RY*( 4) O 12 0.77 2.71 0.041 45. LP ( 1) O 11 /158. RY*( 1)Mn 13 3.20 10.48 0.164 45. LP ( 1) O 11 /170. BD*( 1) C 1 -Mn 13 0.61 1.12 0.024 45. LP ( 1) O 11 /174. BD*( 1) C 2 -Mn 13 0.61 1.12 0.024 45. LP ( 1) O 11 /182. BD*( 1) C 4 -Mn 13 0.61 1.12 0.024 45. LP ( 1) O 11 /186. BD*( 1) C 5 -Mn 13 0.61 1.12 0.024 45. LP ( 1) O 11 /189. BD*( 3) C 6 - O 11 0.51 1.48 0.025 45. LP ( 1) O 11 /190. BD*( 1) C 6 -Mn 13 5.18 1.12 0.069 46. LP ( 1) O 12 / 50. RY*( 1) C 1 1.24 2.03 0.045 46. LP ( 1) O 12 / 51. RY*( 2) C 1 1.94 3.75 0.076 46. LP ( 1) O 12 / 59. RY*( 1) C 2 1.17 2.03 0.044 46. LP ( 1) O 12 / 60. RY*( 2) C 2 2.01 3.75 0.078 46. LP ( 1) O 12 / 68. RY*( 1) C 3 1.17 2.03 0.044 46. LP ( 1) O 12 / 69. RY*( 2) C 3 2.01 3.75 0.078 46. LP ( 1) O 12 / 77. RY*( 1) C 4 17.51 2.03 0.169 46. LP ( 1) O 12 / 78. RY*( 2) C 4 1.15 3.75 0.059 46. LP ( 1) O 12 / 86. RY*( 1) C 5 1.17 2.03 0.044 46. LP ( 1) O 12 / 87. RY*( 2) C 5 2.01 3.75 0.078 46. LP ( 1) O 12 / 95. RY*( 1) C 6 1.17 2.03 0.044 46. LP ( 1) O 12 / 96. RY*( 2) C 6 2.01 3.75 0.078 46. LP ( 1) O 12 /104. RY*( 1) O 7 1.43 3.97 0.068 46. LP ( 1) O 12 /107. RY*( 4) O 7 0.77 2.71 0.041 46. LP ( 1) O 12 /113. RY*( 1) O 8 1.43 3.97 0.068 46. LP ( 1) O 12 /116. RY*( 4) O 8 0.77 2.71 0.041 46. LP ( 1) O 12 /122. RY*( 1) O 9 1.43 3.97 0.068 46. LP ( 1) O 12 /125. RY*( 4) O 9 0.77 2.71 0.041 46. LP ( 1) O 12 /131. RY*( 1) O 10 1.36 3.97 0.066 46. LP ( 1) O 12 /134. RY*( 4) O 10 0.77 2.71 0.041 46. LP ( 1) O 12 /140. RY*( 1) O 11 1.43 3.97 0.068 46. LP ( 1) O 12 /143. RY*( 4) O 11 0.77 2.71 0.041 46. LP ( 1) O 12 /149. RY*( 1) O 12 1.00 3.97 0.057 46. LP ( 1) O 12 /158. RY*( 1)Mn 13 3.20 10.48 0.164 46. LP ( 1) O 12 /174. BD*( 1) C 2 -Mn 13 0.61 1.12 0.024 46. LP ( 1) O 12 /178. BD*( 1) C 3 -Mn 13 0.61 1.12 0.024 46. LP ( 1) O 12 /181. BD*( 3) C 4 - O 12 0.51 1.48 0.025 46. LP ( 1) O 12 /182. BD*( 1) C 4 -Mn 13 5.18 1.12 0.069 46. LP ( 1) O 12 /186. BD*( 1) C 5 -Mn 13 0.61 1.12 0.024 46. LP ( 1) O 12 /190. BD*( 1) C 6 -Mn 13 0.61 1.12 0.024 47. LP ( 1)Mn 13 / 61. RY*( 3) C 2 1.29 1.43 0.041 47. LP ( 1)Mn 13 / 70. RY*( 3) C 3 1.29 1.43 0.041 47. LP ( 1)Mn 13 / 88. RY*( 3) C 5 1.29 1.43 0.041 47. LP ( 1)Mn 13 / 97. RY*( 3) C 6 1.29 1.43 0.041 47. LP ( 1)Mn 13 /165. RY*( 8)Mn 13 1.59 0.99 0.038 47. LP ( 1)Mn 13 /171. BD*( 1) C 2 - O 9 9.49 0.28 0.048 47. LP ( 1)Mn 13 /175. BD*( 1) C 3 - O 8 9.49 0.28 0.048 47. LP ( 1)Mn 13 /183. BD*( 1) C 5 - O 7 9.49 0.28 0.048 47. LP ( 1)Mn 13 /187. BD*( 1) C 6 - O 11 9.49 0.28 0.048 48. LP ( 2)Mn 13 / 53. RY*( 4) C 1 1.29 1.43 0.041 48. LP ( 2)Mn 13 / 71. RY*( 4) C 3 1.29 1.43 0.041 48. LP ( 2)Mn 13 / 80. RY*( 4) C 4 1.29 1.43 0.041 48. LP ( 2)Mn 13 / 98. RY*( 4) C 6 1.29 1.43 0.041 48. LP ( 2)Mn 13 /166. RY*( 9)Mn 13 1.59 0.99 0.038 48. LP ( 2)Mn 13 /167. BD*( 1) C 1 - O 10 9.49 0.28 0.048 48. LP ( 2)Mn 13 /176. BD*( 2) C 3 - O 8 9.49 0.28 0.048 48. LP ( 2)Mn 13 /179. BD*( 1) C 4 - O 12 9.49 0.28 0.048 48. LP ( 2)Mn 13 /188. BD*( 2) C 6 - O 11 9.49 0.28 0.048 49. LP ( 3)Mn 13 / 52. RY*( 3) C 1 1.29 1.43 0.041 49. LP ( 3)Mn 13 / 62. RY*( 4) C 2 1.29 1.43 0.041 49. LP ( 3)Mn 13 / 79. RY*( 3) C 4 1.29 1.43 0.041 49. LP ( 3)Mn 13 / 89. RY*( 4) C 5 1.29 1.43 0.041 49. LP ( 3)Mn 13 /164. RY*( 7)Mn 13 1.59 0.99 0.038 49. LP ( 3)Mn 13 /168. BD*( 2) C 1 - O 10 9.49 0.28 0.048 49. LP ( 3)Mn 13 /172. BD*( 2) C 2 - O 9 9.49 0.28 0.048 49. LP ( 3)Mn 13 /180. BD*( 2) C 4 - O 12 9.49 0.28 0.048 49. LP ( 3)Mn 13 /184. BD*( 2) C 5 - O 7 9.49 0.28 0.048 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6O6Mn) 1. BD ( 1) C 1 - O 10 1.99732 -0.65052 2. BD ( 2) C 1 - O 10 1.99732 -0.65052 3. BD ( 3) C 1 - O 10 1.99429 -1.44714 50(g),158(v),78(r),170(g) 51(g),149(r),60(r),69(r) 87(r),96(r),104(r),113(r) 122(r),140(r),131(g),77(r) 152(r),59(r),68(r),86(r) 95(r),134(g),160(v),174(v) 178(v),186(v),190(v),107(r) 116(r),125(r),143(r) 4. BD ( 1) C 1 -Mn 13 1.89967 -0.76750 131(v),182(g),158(g),174(g) 178(g),186(g),190(g),60(v) 69(v),87(v),96(v),170(g) 59(v),68(v),86(v),95(v) 78(v),51(g),149(r),172(v) 176(v),184(v),188(v),169(g) 50(g),104(r),113(r),122(r) 140(r),77(v),152(r),107(r) 116(r),125(r),143(r),134(v) 160(g),155(r) 5. BD ( 1) C 2 - O 9 1.99732 -0.65052 6. BD ( 2) C 2 - O 9 1.99732 -0.65052 7. BD ( 3) C 2 - O 9 1.99429 -1.44714 59(g),158(v),87(r),174(g) 60(g),104(r),51(r),69(r) 78(r),96(r),113(r),131(r) 140(r),149(r),122(g),86(r) 107(r),50(r),68(r),77(r) 95(r),125(g),170(v),178(v) 182(v),190(v),116(r),134(r) 143(r),152(r),159(v) 8. BD ( 1) C 2 -Mn 13 1.89967 -0.76750 122(v),186(g),158(g),170(g) 178(g),182(g),190(g),51(v) 69(v),78(v),96(v),174(g) 50(v),68(v),77(v),95(v) 87(v),60(g),104(r),168(v) 175(v),180(v),187(v),173(g) 59(g),113(r),131(r),140(r) 149(r),86(v),107(r),116(r) 134(r),143(r),152(r),125(v) 110(r),159(g) 9. BD ( 1) C 3 - O 8 1.99732 -0.65052 10. BD ( 2) C 3 - O 8 1.99732 -0.65052 11. BD ( 3) C 3 - O 8 1.99429 -1.44714 68(g),158(v),96(r),178(g) 69(g),140(r),51(r),60(r) 78(r),87(r),104(r),122(r) 131(r),149(r),113(g),95(r) 143(r),50(r),59(r),77(r) 86(r),116(g),170(v),174(v) 182(v),186(v),107(r),125(r) 134(r),152(r),159(v) 12. BD ( 1) C 3 -Mn 13 1.89967 -0.76750 113(v),190(g),158(g),170(g) 174(g),182(g),186(g),51(v) 60(v),78(v),87(v),178(g) 50(v),59(v),77(v),86(v) 96(v),69(g),140(r),167(v) 171(v),179(v),183(v),177(g) 68(g),104(r),122(r),131(r) 149(r),95(v),143(r),107(r) 125(r),134(r),152(r),116(v) 146(r),159(g) 13. BD ( 1) C 4 - O 12 1.99732 -0.65052 14. BD ( 2) C 4 - O 12 1.99732 -0.65052 15. BD ( 3) C 4 - O 12 1.99429 -1.44714 77(g),158(v),51(r),182(g) 78(g),131(r),60(r),69(r) 87(r),96(r),104(r),113(r) 122(r),140(r),149(g),50(r) 134(r),59(r),68(r),86(r) 95(r),152(g),160(v),174(v) 178(v),186(v),190(v),107(r) 116(r),125(r),143(r) 16. BD ( 1) C 4 -Mn 13 1.89967 -0.76750 149(v),170(g),158(g),174(g) 178(g),186(g),190(g),60(v) 69(v),87(v),96(v),182(g) 59(v),68(v),86(v),95(v) 51(v),78(g),131(r),172(v) 176(v),184(v),188(v),181(g) 77(g),104(r),113(r),122(r) 140(r),50(v),134(r),107(r) 116(r),125(r),143(r),152(v) 160(g),137(r) 17. BD ( 1) C 5 - O 7 1.99732 -0.65052 18. BD ( 2) C 5 - O 7 1.99732 -0.65052 19. BD ( 3) C 5 - O 7 1.99429 -1.44714 86(g),158(v),60(r),186(g) 87(g),122(r),51(r),69(r) 78(r),96(r),113(r),131(r) 140(r),149(r),104(g),59(r) 125(r),50(r),68(r),77(r) 95(r),107(g),170(v),178(v) 182(v),190(v),116(r),134(r) 143(r),152(r),159(v) 20. BD ( 1) C 5 -Mn 13 1.89967 -0.76750 104(v),174(g),158(g),170(g) 178(g),182(g),190(g),51(v) 69(v),78(v),96(v),186(g) 50(v),68(v),77(v),95(v) 60(v),87(g),122(r),168(v) 175(v),180(v),187(v),185(g) 86(g),113(r),131(r),140(r) 149(r),59(v),125(r),116(r) 134(r),143(r),152(r),107(v) 128(r),159(g) 21. BD ( 1) C 6 - O 11 1.99732 -0.65052 22. BD ( 2) C 6 - O 11 1.99732 -0.65052 23. BD ( 3) C 6 - O 11 1.99429 -1.44714 95(g),158(v),69(r),190(g) 96(g),113(r),51(r),60(r) 78(r),87(r),104(r),122(r) 131(r),149(r),140(g),68(r) 116(r),50(r),59(r),77(r) 86(r),143(g),170(v),174(v) 182(v),186(v),107(r),125(r) 134(r),152(r),159(v) 24. BD ( 1) C 6 -Mn 13 1.89967 -0.76750 140(v),178(g),158(g),170(g) 174(g),182(g),186(g),51(v) 60(v),78(v),87(v),190(g) 50(v),59(v),77(v),86(v) 69(v),96(g),113(r),167(v) 171(v),179(v),183(v),189(g) 95(g),104(r),122(r),131(r) 149(r),68(v),116(r),107(r) 125(r),134(r),152(r),143(v) 119(r),159(g) 25. CR ( 1) C 1 1.99899 -10.36914 170(g),134(v) 26. CR ( 1) C 2 1.99899 -10.36914 174(g),125(v) 27. CR ( 1) C 3 1.99899 -10.36914 178(g),116(v) 28. CR ( 1) C 4 1.99899 -10.36914 182(g),152(v) 29. CR ( 1) C 5 1.99899 -10.36914 186(g),107(v) 30. CR ( 1) C 6 1.99899 -10.36914 190(g),143(v) 31. CR ( 1) O 7 1.99965 -19.15486 86(v),186(v) 32. CR ( 1) O 8 1.99965 -19.15486 68(v),178(v) 33. CR ( 1) O 9 1.99965 -19.15486 59(v),174(v) 34. CR ( 1) O 10 1.99965 -19.15486 50(v),170(v) 35. CR ( 1) O 11 1.99965 -19.15486 95(v),190(v) 36. CR ( 1) O 12 1.99965 -19.15486 77(v),182(v) 37. CR ( 1)Mn 13 1.98512 -3.22496 158(g),50(v),59(v),68(v) 77(v),86(v),95(v),51(v) 60(v),69(v),78(v),87(v) 96(v),169(v),173(v),177(v) 181(v),185(v),189(v),104(r) 113(r),122(r),131(r),140(r) 149(r),107(r),116(r),125(r) 134(r),143(r),152(r),170(g) 174(g),178(g),182(g),186(g) 190(g) 38. CR ( 2)Mn 13 1.99650 -2.27063 177(v),189(v),167(v),171(v) 179(v),183(v) 39. CR ( 3)Mn 13 1.99650 -2.27063 173(v),185(v),168(v),175(v) 180(v),187(v) 40. CR ( 4)Mn 13 1.99650 -2.27063 169(v),181(v),172(v),176(v) 184(v),188(v) 41. LP ( 1) O 7 1.97862 -0.92492 86(v),186(v),158(r),51(r) 69(r),78(r),96(r),60(r) 113(r),131(r),140(r),149(r) 122(r),59(r),50(r),68(r) 77(r),95(r),87(v),104(g) 125(r),116(r),134(r),143(r) 152(r),170(r),178(r),182(r) 190(r),185(g) 42. LP ( 1) O 8 1.97862 -0.92492 68(v),178(v),158(r),51(r) 60(r),78(r),87(r),96(r) 104(r),122(r),131(r),149(r) 140(r),95(r),50(r),59(r) 77(r),86(r),69(v),113(g) 143(r),107(r),125(r),134(r) 152(r),170(r),174(r),182(r) 186(r),177(g) 43. LP ( 1) O 9 1.97862 -0.92492 59(v),174(v),158(r),51(r) 69(r),78(r),96(r),87(r) 113(r),131(r),140(r),149(r) 104(r),86(r),50(r),68(r) 77(r),95(r),60(v),122(g) 107(r),116(r),134(r),143(r) 152(r),170(r),178(r),182(r) 190(r),173(g) 44. LP ( 1) O 10 1.97862 -0.92492 50(v),170(v),158(r),60(r) 69(r),87(r),96(r),78(r) 104(r),113(r),122(r),140(r) 149(r),77(r),59(r),68(r) 86(r),95(r),51(v),131(g) 152(r),107(r),116(r),125(r) 143(r),174(r),178(r),186(r) 190(r),169(g) 45. LP ( 1) O 11 1.97862 -0.92492 95(v),190(v),158(r),51(r) 60(r),78(r),87(r),69(r) 104(r),122(r),131(r),149(r) 113(r),68(r),50(r),59(r) 77(r),86(r),96(v),140(g) 116(r),107(r),125(r),134(r) 152(r),170(r),174(r),182(r) 186(r),189(g) 46. LP ( 1) O 12 1.97862 -0.92492 77(v),182(v),158(r),60(r) 69(r),87(r),96(r),51(r) 104(r),113(r),122(r),140(r) 131(r),50(r),59(r),68(r) 86(r),95(r),78(v),149(g) 134(r),107(r),116(r),125(r) 143(r),174(r),178(r),186(r) 190(r),181(g) 47. LP ( 1)Mn 13 1.76338 -0.45319 171(v),175(v),183(v),187(v) 165(g),61(v),70(v),88(v) 97(v) 48. LP ( 2)Mn 13 1.76338 -0.45319 167(v),176(v),179(v),188(v) 166(g),53(v),71(v),80(v) 98(v) 49. LP ( 3)Mn 13 1.76338 -0.45319 168(v),172(v),180(v),184(v) 164(g),52(v),62(v),79(v) 89(v) 50. RY*( 1) C 1 0.01697 1.10851 51. RY*( 2) C 1 0.00182 2.82573 52. RY*( 3) C 1 0.00162 0.98045 53. RY*( 4) C 1 0.00162 0.98045 54. RY*( 5) C 1 0.00072 1.65386 55. RY*( 6) C 1 0.00072 1.65386 56. RY*( 7) C 1 0.00011 2.52083 57. RY*( 8) C 1 0.00003 1.57103 58. RY*( 9) C 1 0.00002 1.51819 59. RY*( 1) C 2 0.01697 1.10851 60. RY*( 2) C 2 0.00182 2.82573 61. RY*( 3) C 2 0.00162 0.98045 62. RY*( 4) C 2 0.00162 0.98045 63. RY*( 5) C 2 0.00072 1.65386 64. RY*( 6) C 2 0.00072 1.65386 65. RY*( 7) C 2 0.00011 2.52083 66. RY*( 8) C 2 0.00002 1.51819 67. RY*( 9) C 2 0.00003 1.57103 68. RY*( 1) C 3 0.01697 1.10851 69. RY*( 2) C 3 0.00182 2.82573 70. RY*( 3) C 3 0.00162 0.98045 71. RY*( 4) C 3 0.00162 0.98045 72. RY*( 5) C 3 0.00072 1.65386 73. RY*( 6) C 3 0.00072 1.65386 74. RY*( 7) C 3 0.00011 2.52083 75. RY*( 8) C 3 0.00002 1.51819 76. RY*( 9) C 3 0.00003 1.57103 77. RY*( 1) C 4 0.01697 1.10851 78. RY*( 2) C 4 0.00182 2.82573 79. RY*( 3) C 4 0.00162 0.98045 80. RY*( 4) C 4 0.00162 0.98045 81. RY*( 5) C 4 0.00072 1.65386 82. RY*( 6) C 4 0.00072 1.65386 83. RY*( 7) C 4 0.00011 2.52083 84. RY*( 8) C 4 0.00003 1.57103 85. RY*( 9) C 4 0.00002 1.51819 86. RY*( 1) C 5 0.01697 1.10851 87. RY*( 2) C 5 0.00182 2.82573 88. RY*( 3) C 5 0.00162 0.98045 89. RY*( 4) C 5 0.00162 0.98045 90. RY*( 5) C 5 0.00072 1.65386 91. RY*( 6) C 5 0.00072 1.65386 92. RY*( 7) C 5 0.00011 2.52083 93. RY*( 8) C 5 0.00002 1.51819 94. RY*( 9) C 5 0.00003 1.57103 95. RY*( 1) C 6 0.01697 1.10851 96. RY*( 2) C 6 0.00182 2.82573 97. RY*( 3) C 6 0.00162 0.98045 98. RY*( 4) C 6 0.00162 0.98045 99. RY*( 5) C 6 0.00072 1.65386 100. RY*( 6) C 6 0.00072 1.65386 101. RY*( 7) C 6 0.00011 2.52083 102. RY*( 8) C 6 0.00002 1.51819 103. RY*( 9) C 6 0.00003 1.57103 104. RY*( 1) O 7 0.00104 3.05001 105. RY*( 2) O 7 0.00011 0.85730 106. RY*( 3) O 7 0.00011 0.85730 107. RY*( 4) O 7 0.00010 1.78716 108. RY*( 5) O 7 0.00002 1.63468 109. RY*( 6) O 7 0.00002 1.63468 110. RY*( 7) O 7 0.00003 2.40104 111. RY*( 8) O 7 0.00000 1.52903 112. RY*( 9) O 7 0.00000 1.52960 113. RY*( 1) O 8 0.00104 3.05001 114. RY*( 2) O 8 0.00011 0.85730 115. RY*( 3) O 8 0.00011 0.85730 116. RY*( 4) O 8 0.00010 1.78716 117. RY*( 5) O 8 0.00002 1.63468 118. RY*( 6) O 8 0.00002 1.63468 119. RY*( 7) O 8 0.00003 2.40104 120. RY*( 8) O 8 0.00000 1.52903 121. RY*( 9) O 8 0.00000 1.52960 122. RY*( 1) O 9 0.00104 3.05001 123. RY*( 2) O 9 0.00011 0.85730 124. RY*( 3) O 9 0.00011 0.85730 125. RY*( 4) O 9 0.00010 1.78716 126. RY*( 5) O 9 0.00002 1.63468 127. RY*( 6) O 9 0.00002 1.63468 128. RY*( 7) O 9 0.00003 2.40104 129. RY*( 8) O 9 0.00000 1.52903 130. RY*( 9) O 9 0.00000 1.52960 131. RY*( 1) O 10 0.00104 3.05001 132. RY*( 2) O 10 0.00011 0.85730 133. RY*( 3) O 10 0.00011 0.85730 134. RY*( 4) O 10 0.00010 1.78716 135. RY*( 5) O 10 0.00002 1.63468 136. RY*( 6) O 10 0.00002 1.63468 137. RY*( 7) O 10 0.00003 2.40104 138. RY*( 8) O 10 0.00000 1.52960 139. RY*( 9) O 10 0.00000 1.52903 140. RY*( 1) O 11 0.00104 3.05001 141. RY*( 2) O 11 0.00011 0.85730 142. RY*( 3) O 11 0.00011 0.85730 143. RY*( 4) O 11 0.00010 1.78716 144. RY*( 5) O 11 0.00002 1.63468 145. RY*( 6) O 11 0.00002 1.63468 146. RY*( 7) O 11 0.00003 2.40104 147. RY*( 8) O 11 0.00000 1.52903 148. RY*( 9) O 11 0.00000 1.52960 149. RY*( 1) O 12 0.00104 3.05001 150. RY*( 2) O 12 0.00011 0.85730 151. RY*( 3) O 12 0.00011 0.85730 152. RY*( 4) O 12 0.00010 1.78716 153. RY*( 5) O 12 0.00002 1.63468 154. RY*( 6) O 12 0.00002 1.63468 155. RY*( 7) O 12 0.00003 2.40104 156. RY*( 8) O 12 0.00000 1.52960 157. RY*( 9) O 12 0.00000 1.52903 158. RY*( 1)Mn 13 0.00375 9.55204 159. RY*( 2)Mn 13 0.00273 1.17294 160. RY*( 3)Mn 13 0.00273 1.17294 161. RY*( 4)Mn 13 0.00094 0.35086 162. RY*( 5)Mn 13 0.00094 0.35086 163. RY*( 6)Mn 13 0.00094 0.35086 164. RY*( 7)Mn 13 0.00008 0.53536 165. RY*( 8)Mn 13 0.00008 0.53536 166. RY*( 9)Mn 13 0.00008 0.53536 167. BD*( 1) C 1 - O 10 0.07392 -0.16868 168. BD*( 2) C 1 - O 10 0.07392 -0.16868 169. BD*( 3) C 1 - O 10 0.00506 0.55728 170. BD*( 1) C 1 -Mn 13 0.07671 0.19996 171. BD*( 1) C 2 - O 9 0.07392 -0.16868 172. BD*( 2) C 2 - O 9 0.07392 -0.16868 173. BD*( 3) C 2 - O 9 0.00506 0.55728 174. BD*( 1) C 2 -Mn 13 0.07671 0.19996 175. BD*( 1) C 3 - O 8 0.07392 -0.16868 176. BD*( 2) C 3 - O 8 0.07392 -0.16868 177. BD*( 3) C 3 - O 8 0.00506 0.55728 178. BD*( 1) C 3 -Mn 13 0.07671 0.19996 179. BD*( 1) C 4 - O 12 0.07392 -0.16868 180. BD*( 2) C 4 - O 12 0.07392 -0.16868 181. BD*( 3) C 4 - O 12 0.00506 0.55728 182. BD*( 1) C 4 -Mn 13 0.07671 0.19996 183. BD*( 1) C 5 - O 7 0.07392 -0.16868 184. BD*( 2) C 5 - O 7 0.07392 -0.16868 185. BD*( 3) C 5 - O 7 0.00506 0.55728 186. BD*( 1) C 5 -Mn 13 0.07671 0.19996 187. BD*( 1) C 6 - O 11 0.07392 -0.16868 188. BD*( 2) C 6 - O 11 0.07392 -0.16868 189. BD*( 3) C 6 - O 11 0.00506 0.55728 190. BD*( 1) C 6 -Mn 13 0.07671 0.19996 ------------------------------- Total Lewis 106.45992 ( 98.5740%) Valence non-Lewis 1.37755 ( 1.2755%) Rydberg non-Lewis 0.16253 ( 0.1505%) ------------------------------- Total unit 1 108.00000 (100.0000%) Charge unit 1 1.00000 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1522 LenP2D= 6858. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0010 0.0013 0.0014 6.1527 6.1528 6.1528 Low frequencies --- 76.3733 76.3733 76.3733 Diagonal vibrational polarizability: 21.9132559 21.9132556 21.9132554 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 T2U T2U T2U Frequencies -- 76.3733 76.3733 76.3733 Red. masses -- 15.4270 15.4270 15.4270 Frc consts -- 0.0530 0.0530 0.0530 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.19 0.00 0.00 0.00 0.00 -0.19 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.19 0.19 0.00 0.00 3 6 0.00 0.19 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 4 6 0.00 -0.19 0.00 0.00 0.00 0.00 -0.19 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.19 0.19 0.00 0.00 6 6 0.00 0.19 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 7 8 -0.01 0.00 0.00 0.00 0.00 0.46 0.46 0.00 0.00 8 8 0.00 0.46 0.00 0.00 0.00 -0.46 0.00 0.01 0.00 9 8 -0.01 0.00 0.00 0.00 0.00 0.46 0.46 0.00 0.00 10 8 0.01 -0.46 0.00 0.00 0.00 0.00 -0.46 -0.01 0.00 11 8 0.00 0.46 0.00 0.00 0.00 -0.46 0.00 0.01 0.00 12 8 0.01 -0.46 0.00 0.00 0.00 0.00 -0.46 -0.01 0.00 13 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T2G T2G T2G Frequencies -- 99.9313 99.9313 99.9313 Red. masses -- 15.5918 15.5918 15.5918 Frc consts -- 0.0917 0.0917 0.0917 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.16 0.00 0.00 0.00 0.16 0.00 2 6 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.16 3 6 0.00 0.16 0.00 0.00 0.00 0.16 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.16 0.00 0.00 0.00 -0.16 0.00 5 6 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 6 6 0.00 -0.16 0.00 0.00 0.00 -0.16 0.00 0.00 0.00 7 8 -0.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.47 8 8 0.00 0.47 0.00 0.00 0.00 0.47 0.00 0.00 0.00 9 8 0.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.47 10 8 0.00 0.00 0.00 0.47 0.00 0.00 0.00 0.47 0.00 11 8 0.00 -0.47 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 -0.47 0.00 13 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T1U T1U T1U Frequencies -- 118.0374 118.0374 118.0374 Red. masses -- 17.3808 17.3808 17.3808 Frc consts -- 0.1427 0.1427 0.1427 IR Inten -- 0.9993 0.9993 0.9993 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.26 2 6 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 0.00 3 6 -0.26 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.26 5 6 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 0.00 6 6 -0.26 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 8 0.41 0.00 0.01 -0.01 -0.26 0.00 -0.01 0.00 0.41 8 8 -0.26 0.01 0.01 0.00 0.41 0.00 0.01 0.00 0.41 9 8 0.41 0.00 0.01 -0.01 -0.26 0.00 -0.01 0.00 0.41 10 8 0.41 0.01 -0.01 -0.01 0.41 0.00 -0.01 0.00 -0.26 11 8 -0.26 0.01 0.01 0.00 0.41 0.00 0.01 0.00 0.41 12 8 0.41 0.01 -0.01 -0.01 0.41 0.00 -0.01 0.00 -0.26 13 25 -0.22 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 -0.22 10 11 12 T1G T1G T1G Frequencies -- 346.6641 346.6641 346.6641 Red. masses -- 12.7236 12.7236 12.7236 Frc consts -- 0.9009 0.9009 0.9009 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.45 0.00 0.00 0.00 0.00 0.45 0.00 0.00 2 6 0.00 0.00 -0.45 0.45 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 -0.45 4 6 0.00 -0.45 0.00 0.00 0.00 0.00 -0.45 0.00 0.00 5 6 0.00 0.00 0.45 -0.45 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.45 0.00 0.00 0.00 0.45 7 8 0.00 0.00 -0.21 0.21 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.21 0.00 0.00 0.00 0.21 9 8 0.00 0.00 0.21 -0.21 0.00 0.00 0.00 0.00 0.00 10 8 0.00 -0.21 0.00 0.00 0.00 0.00 -0.21 0.00 0.00 11 8 0.00 0.00 0.00 0.00 -0.21 0.00 0.00 0.00 -0.21 12 8 0.00 0.21 0.00 0.00 0.00 0.00 0.21 0.00 0.00 13 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 A1G EG EG Frequencies -- 350.9230 356.3551 356.3551 Red. masses -- 14.0870 14.0600 14.0600 Frc consts -- 1.0221 1.0520 1.0520 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.28 0.00 0.00 0.37 0.00 0.00 0.16 2 6 0.00 0.28 0.00 0.00 -0.05 0.00 0.00 -0.40 0.00 3 6 0.28 0.00 0.00 -0.32 0.00 0.00 0.24 0.00 0.00 4 6 0.00 0.00 -0.28 0.00 0.00 -0.37 0.00 0.00 -0.16 5 6 0.00 -0.28 0.00 0.00 0.05 0.00 0.00 0.40 0.00 6 6 -0.28 0.00 0.00 0.32 0.00 0.00 -0.24 0.00 0.00 7 8 0.00 -0.30 0.00 0.00 0.05 0.00 0.00 0.41 0.00 8 8 0.30 0.00 0.00 -0.33 0.00 0.00 0.25 0.00 0.00 9 8 0.00 0.30 0.00 0.00 -0.05 0.00 0.00 -0.41 0.00 10 8 0.00 0.00 0.30 0.00 0.00 0.38 0.00 0.00 0.16 11 8 -0.30 0.00 0.00 0.33 0.00 0.00 -0.25 0.00 0.00 12 8 0.00 0.00 -0.30 0.00 0.00 -0.38 0.00 0.00 -0.16 13 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1U T1U T1U Frequencies -- 387.9104 387.9104 387.9104 Red. masses -- 16.9813 16.9813 16.9813 Frc consts -- 1.5055 1.5055 1.5055 IR Inten -- 28.4663 28.4663 28.4663 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.39 0.01 -0.25 -0.02 -0.25 -0.01 0.04 2 6 0.03 0.02 -0.25 0.01 0.40 0.01 -0.25 0.01 -0.03 3 6 -0.04 -0.01 -0.25 -0.01 -0.25 0.01 0.39 -0.01 -0.03 4 6 0.03 -0.01 0.39 0.01 -0.25 -0.02 -0.25 -0.01 0.04 5 6 0.03 0.02 -0.25 0.01 0.40 0.01 -0.25 0.01 -0.03 6 6 -0.04 -0.01 -0.25 -0.01 -0.25 0.01 0.39 -0.01 -0.03 7 8 -0.01 0.02 0.08 0.00 0.40 -0.01 0.08 0.01 0.01 8 8 -0.04 0.00 0.08 -0.01 0.08 -0.01 0.40 0.00 0.01 9 8 -0.01 0.02 0.08 0.00 0.40 -0.01 0.08 0.01 0.01 10 8 -0.01 0.00 0.40 0.00 0.08 -0.02 0.08 0.00 0.04 11 8 -0.04 0.00 0.08 -0.01 0.08 -0.01 0.40 0.00 0.01 12 8 -0.01 0.00 0.40 0.00 0.08 -0.02 0.08 0.00 0.04 13 25 0.03 -0.02 -0.29 0.01 -0.29 0.02 -0.29 -0.01 -0.03 19 20 21 T2U T2U T2U Frequencies -- 517.9095 517.9095 517.9095 Red. masses -- 12.3408 12.3408 12.3408 Frc consts -- 1.9503 1.9503 1.9503 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.48 0.00 0.00 0.00 0.00 0.48 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.48 -0.48 0.00 0.00 3 6 0.00 -0.48 0.00 0.00 0.00 -0.48 0.00 0.00 0.00 4 6 0.00 0.48 0.00 0.00 0.00 0.00 0.48 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.48 -0.48 0.00 0.00 6 6 0.00 -0.48 0.00 0.00 0.00 -0.48 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 -0.15 0.15 0.00 0.00 8 8 0.00 0.15 0.00 0.00 0.00 0.15 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 -0.15 0.15 0.00 0.00 10 8 0.00 -0.15 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 11 8 0.00 0.15 0.00 0.00 0.00 0.15 0.00 0.00 0.00 12 8 0.00 -0.15 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 13 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 T2G T2G T2G Frequencies -- 539.5063 539.5063 539.5063 Red. masses -- 12.2373 12.2373 12.2373 Frc consts -- 2.0986 2.0986 2.0986 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.48 0.00 0.00 0.00 0.00 0.48 0.00 0.00 2 6 0.00 0.00 0.48 0.48 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.48 0.00 0.00 0.00 0.48 4 6 0.00 -0.48 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 5 6 0.00 0.00 -0.48 -0.48 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 0.00 -0.48 7 8 0.00 0.00 0.12 0.12 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 -0.12 9 8 0.00 0.00 -0.12 -0.12 0.00 0.00 0.00 0.00 0.00 10 8 0.00 -0.12 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.12 12 8 0.00 0.12 0.00 0.00 0.00 0.00 0.12 0.00 0.00 13 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 T1U T1U T1U Frequencies -- 653.1189 653.1189 653.1189 Red. masses -- 16.4840 16.4840 16.4840 Frc consts -- 4.1428 4.1428 4.1428 IR Inten -- 158.5003 158.5003 158.5003 Atom AN X Y Z X Y Z X Y Z 1 6 0.46 0.00 0.00 0.00 0.46 0.00 0.00 0.02 0.05 2 6 0.46 0.00 0.00 0.00 0.05 -0.02 0.00 0.00 0.46 3 6 0.05 0.00 0.00 0.00 0.46 -0.02 0.00 0.02 0.46 4 6 0.46 0.00 0.00 0.00 0.46 0.00 0.00 0.02 0.05 5 6 0.46 0.00 0.00 0.00 0.05 -0.02 0.00 0.00 0.46 6 6 0.05 0.00 0.00 0.00 0.46 -0.02 0.00 0.02 0.46 7 8 -0.12 0.00 0.00 0.00 0.05 0.00 0.00 0.00 -0.12 8 8 0.05 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 -0.12 9 8 -0.12 0.00 0.00 0.00 0.05 0.00 0.00 0.00 -0.12 10 8 -0.12 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.05 11 8 0.05 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 -0.12 12 8 -0.12 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.05 13 25 -0.31 0.00 0.00 0.00 -0.31 0.01 0.00 -0.01 -0.31 28 29 30 T1U T1U T1U Frequencies -- 2198.9358 2198.9358 2198.9358 Red. masses -- 13.4227 13.4227 13.4227 Frc consts -- 38.2397 38.2397 38.2397 IR Inten -- 879.0901 879.0901 879.0901 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.39 0.00 0.00 -0.01 0.00 0.00 0.42 2 6 0.00 -0.01 0.00 0.00 0.57 0.00 0.00 0.01 0.00 3 6 0.42 0.00 0.00 0.00 0.00 0.00 0.39 0.00 0.00 4 6 0.00 0.00 -0.39 0.00 0.00 -0.01 0.00 0.00 0.42 5 6 0.00 -0.01 0.00 0.00 0.57 0.00 0.00 0.01 0.00 6 6 0.42 0.00 0.00 0.00 0.00 0.00 0.39 0.00 0.00 7 8 0.00 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 8 8 -0.31 0.00 0.00 0.00 0.00 0.00 -0.29 0.00 0.00 9 8 0.00 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.29 0.00 0.00 0.01 0.00 0.00 -0.31 11 8 -0.31 0.00 0.00 0.00 0.00 0.00 -0.29 0.00 0.00 12 8 0.00 0.00 0.29 0.00 0.00 0.01 0.00 0.00 -0.31 13 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 EG EG A1G Frequencies -- 2212.6532 2212.6532 2264.7396 Red. masses -- 13.3816 13.3816 13.3572 Frc consts -- 38.5997 38.5997 40.3648 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.19 0.00 0.00 0.43 0.00 0.00 0.33 2 6 0.00 -0.28 0.00 0.00 -0.38 0.00 0.00 0.33 0.00 3 6 0.46 0.00 0.00 -0.05 0.00 0.00 0.33 0.00 0.00 4 6 0.00 0.00 0.19 0.00 0.00 -0.43 0.00 0.00 -0.33 5 6 0.00 0.28 0.00 0.00 0.38 0.00 0.00 -0.33 0.00 6 6 -0.46 0.00 0.00 0.05 0.00 0.00 -0.33 0.00 0.00 7 8 0.00 -0.20 0.00 0.00 -0.27 0.00 0.00 0.24 0.00 8 8 -0.34 0.00 0.00 0.04 0.00 0.00 -0.24 0.00 0.00 9 8 0.00 0.20 0.00 0.00 0.27 0.00 0.00 -0.24 0.00 10 8 0.00 0.00 0.14 0.00 0.00 -0.31 0.00 0.00 -0.24 11 8 0.34 0.00 0.00 -0.04 0.00 0.00 0.24 0.00 0.00 12 8 0.00 0.00 -0.14 0.00 0.00 0.31 0.00 0.00 0.24 13 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 25 and mass 54.93805 Molecular mass: 222.90753 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2741.077702741.077702741.07770 X 0.76714 0.64148 0.00000 Y -0.64148 0.76714 0.00000 Z 0.00000 0.00000 1.00000 This molecule is a spherical top. Rotational symmetry number 24. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03160 0.03160 0.03160 Rotational constants (GHZ): 0.65841 0.65841 0.65841 Zero-point vibrational energy 134991.6 (Joules/Mol) 32.26378 (Kcal/Mol) Warning -- explicit consideration of 24 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 109.88 109.88 109.88 143.78 143.78 (Kelvin) 143.78 169.83 169.83 169.83 498.77 498.77 498.77 504.90 512.71 512.71 558.12 558.12 558.12 745.16 745.16 745.16 776.23 776.23 776.23 939.69 939.69 939.69 3163.77 3163.77 3163.77 3183.51 3183.51 3258.45 Zero-point correction= 0.051416 (Hartree/Particle) Thermal correction to Energy= 0.065648 Thermal correction to Enthalpy= 0.066592 Thermal correction to Gibbs Free Energy= 0.012639 Sum of electronic and zero-point Energies= -783.663670 Sum of electronic and thermal Energies= -783.649438 Sum of electronic and thermal Enthalpies= -783.648493 Sum of electronic and thermal Free Energies= -783.702447 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 41.195 47.354 113.555 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.107 Rotational 0.889 2.981 25.084 Vibrational 39.417 41.392 46.363 Vibration 1 0.599 1.965 3.982 Vibration 2 0.599 1.965 3.982 Vibration 3 0.599 1.965 3.982 Vibration 4 0.604 1.949 3.456 Vibration 5 0.604 1.949 3.456 Vibration 6 0.604 1.949 3.456 Vibration 7 0.608 1.934 3.132 Vibration 8 0.608 1.934 3.132 Vibration 9 0.608 1.934 3.132 Vibration 10 0.725 1.582 1.181 Vibration 11 0.725 1.582 1.181 Vibration 12 0.725 1.582 1.181 Vibration 13 0.728 1.573 1.162 Vibration 14 0.732 1.562 1.138 Vibration 15 0.732 1.562 1.138 Vibration 16 0.756 1.496 1.008 Vibration 17 0.756 1.496 1.008 Vibration 18 0.756 1.496 1.008 Vibration 19 0.873 1.210 0.615 Vibration 20 0.873 1.210 0.615 Vibration 21 0.873 1.210 0.615 Vibration 22 0.895 1.163 0.566 Vibration 23 0.895 1.163 0.566 Vibration 24 0.895 1.163 0.566 Q Log10(Q) Ln(Q) Total Bot 0.153640D-05 -5.813495 -13.386066 Total V=0 0.685472D+18 17.835990 41.068884 Vib (Bot) 0.173519D-18 -18.760654 -43.198003 Vib (Bot) 1 0.269802D+01 0.431045 0.992518 Vib (Bot) 2 0.269802D+01 0.431045 0.992518 Vib (Bot) 3 0.269802D+01 0.431045 0.992518 Vib (Bot) 4 0.205372D+01 0.312540 0.719651 Vib (Bot) 5 0.205372D+01 0.312540 0.719651 Vib (Bot) 6 0.205372D+01 0.312540 0.719651 Vib (Bot) 7 0.173208D+01 0.238567 0.549320 Vib (Bot) 8 0.173208D+01 0.238567 0.549320 Vib (Bot) 9 0.173208D+01 0.238567 0.549320 Vib (Bot) 10 0.533363D+00 -0.272977 -0.628554 Vib (Bot) 11 0.533363D+00 -0.272977 -0.628554 Vib (Bot) 12 0.533363D+00 -0.272977 -0.628554 Vib (Bot) 13 0.525440D+00 -0.279477 -0.643519 Vib (Bot) 14 0.515592D+00 -0.287693 -0.662439 Vib (Bot) 15 0.515592D+00 -0.287693 -0.662439 Vib (Bot) 16 0.463507D+00 -0.333944 -0.768934 Vib (Bot) 17 0.463507D+00 -0.333944 -0.768934 Vib (Bot) 18 0.463507D+00 -0.333944 -0.768934 Vib (Bot) 19 0.312261D+00 -0.505482 -1.163915 Vib (Bot) 20 0.312261D+00 -0.505482 -1.163915 Vib (Bot) 21 0.312261D+00 -0.505482 -1.163915 Vib (Bot) 22 0.293804D+00 -0.531943 -1.224843 Vib (Bot) 23 0.293804D+00 -0.531943 -1.224843 Vib (Bot) 24 0.293804D+00 -0.531943 -1.224843 Vib (V=0) 0.774159D+05 4.888830 11.256947 Vib (V=0) 1 0.324396D+01 0.511075 1.176794 Vib (V=0) 2 0.324396D+01 0.511075 1.176794 Vib (V=0) 3 0.324396D+01 0.511075 1.176794 Vib (V=0) 4 0.261371D+01 0.417257 0.960769 Vib (V=0) 5 0.261371D+01 0.417257 0.960769 Vib (V=0) 6 0.261371D+01 0.417257 0.960769 Vib (V=0) 7 0.230280D+01 0.362256 0.834126 Vib (V=0) 8 0.230280D+01 0.362256 0.834126 Vib (V=0) 9 0.230280D+01 0.362256 0.834126 Vib (V=0) 10 0.123108D+01 0.090286 0.207891 Vib (V=0) 11 0.123108D+01 0.090286 0.207891 Vib (V=0) 12 0.123108D+01 0.090286 0.207891 Vib (V=0) 13 0.122532D+01 0.088249 0.203201 Vib (V=0) 14 0.121822D+01 0.085725 0.197388 Vib (V=0) 15 0.121822D+01 0.085725 0.197388 Vib (V=0) 16 0.118179D+01 0.072541 0.167031 Vib (V=0) 17 0.118179D+01 0.072541 0.167031 Vib (V=0) 18 0.118179D+01 0.072541 0.167031 Vib (V=0) 19 0.108950D+01 0.037226 0.085716 Vib (V=0) 20 0.108950D+01 0.037226 0.085716 Vib (V=0) 21 0.108950D+01 0.037226 0.085716 Vib (V=0) 22 0.107993D+01 0.033396 0.076898 Vib (V=0) 23 0.107993D+01 0.033396 0.076898 Vib (V=0) 24 0.107993D+01 0.033396 0.076898 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.130810D+09 8.116642 18.689260 Rotational 0.676889D+05 4.830517 11.122677 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000069874 2 6 0.000000000 -0.000069874 0.000000000 3 6 -0.000069874 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000069874 5 6 0.000000000 0.000069874 0.000000000 6 6 0.000069874 0.000000000 0.000000000 7 8 0.000000000 -0.000024457 0.000000000 8 8 0.000024457 0.000000000 0.000000000 9 8 0.000000000 0.000024457 0.000000000 10 8 0.000000000 0.000000000 0.000024457 11 8 -0.000024457 0.000000000 0.000000000 12 8 0.000000000 0.000000000 -0.000024457 13 25 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069874 RMS 0.000029037 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045417 RMS 0.000017869 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.03420 0.03917 0.04148 0.04627 0.04841 Eigenvalues --- 0.05350 0.05479 0.05531 0.06195 0.06462 Eigenvalues --- 0.07137 0.07633 0.08517 0.08697 0.08740 Eigenvalues --- 0.08772 0.09618 0.10447 0.10456 0.11393 Eigenvalues --- 0.12684 0.13279 0.13441 0.13441 0.14112 Eigenvalues --- 0.14938 0.15560 1.27145 1.27145 1.27362 Eigenvalues --- 1.27362 1.27362 1.30753 Angle between quadratic step and forces= 24.41 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.22D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.14623 0.00002 0.00000 0.00002 0.00002 2.14626 R2 3.60595 -0.00005 0.00000 -0.00034 -0.00034 3.60561 R3 2.14623 0.00002 0.00000 0.00002 0.00002 2.14626 R4 3.60595 -0.00005 0.00000 -0.00034 -0.00034 3.60561 R5 2.14623 0.00002 0.00000 0.00002 0.00002 2.14626 R6 3.60595 -0.00005 0.00000 -0.00034 -0.00034 3.60561 R7 2.14623 0.00002 0.00000 0.00002 0.00002 2.14626 R8 3.60595 -0.00005 0.00000 -0.00034 -0.00034 3.60561 R9 2.14623 0.00002 0.00000 0.00002 0.00002 2.14626 R10 3.60595 -0.00005 0.00000 -0.00034 -0.00034 3.60561 R11 2.14623 0.00002 0.00000 0.00002 0.00002 2.14626 R12 3.60595 -0.00005 0.00000 -0.00034 -0.00034 3.60561 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D7 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000344 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-4.865686D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,10) 1.1357 -DE/DX = 0.0 ! ! R2 R(1,13) 1.9082 -DE/DX = 0.0 ! ! R3 R(2,9) 1.1357 -DE/DX = 0.0 ! ! R4 R(2,13) 1.9082 -DE/DX = 0.0 ! ! R5 R(3,8) 1.1357 -DE/DX = 0.0 ! ! R6 R(3,13) 1.9082 -DE/DX = 0.0 ! ! R7 R(4,12) 1.1357 -DE/DX = 0.0 ! ! R8 R(4,13) 1.9082 -DE/DX = 0.0 ! ! R9 R(5,7) 1.1357 -DE/DX = 0.0 ! ! R10 R(5,13) 1.9082 -DE/DX = 0.0 ! ! R11 R(6,11) 1.1357 -DE/DX = 0.0 ! ! R12 R(6,13) 1.9082 -DE/DX = 0.0 ! ! A1 A(1,13,2) 90.0 -DE/DX = 0.0 ! ! A2 A(1,13,3) 90.0 -DE/DX = 0.0 ! ! A3 A(1,13,5) 90.0 -DE/DX = 0.0 ! ! A4 A(1,13,6) 90.0 -DE/DX = 0.0 ! ! A5 A(2,13,3) 90.0 -DE/DX = 0.0 ! ! A6 A(2,13,4) 90.0 -DE/DX = 0.0 ! ! A7 A(2,13,6) 90.0 -DE/DX = 0.0 ! ! A8 A(3,13,4) 90.0 -DE/DX = 0.0 ! ! A9 A(3,13,5) 90.0 -DE/DX = 0.0 ! ! A10 A(4,13,5) 90.0 -DE/DX = 0.0 ! ! A11 A(4,13,6) 90.0 -DE/DX = 0.0 ! ! A12 A(5,13,6) 90.0 -DE/DX = 0.0 ! ! A13 L(10,1,13,7,-1) 180.0 -DE/DX = 0.0 ! ! A14 L(9,2,13,8,-1) 180.0 -DE/DX = 0.0 ! ! A15 L(8,3,13,7,-1) 180.0 -DE/DX = 0.0 ! ! A16 L(12,4,13,7,-1) 180.0 -DE/DX = 0.0 ! ! A17 L(7,5,13,8,-1) 180.0 -DE/DX = 0.0 ! ! A18 L(11,6,13,7,-1) 180.0 -DE/DX = 0.0 ! ! A19 L(1,13,4,2,-1) 180.0 -DE/DX = 0.0 ! ! A20 L(2,13,5,1,-1) 180.0 -DE/DX = 0.0 ! ! A21 L(3,13,6,1,-1) 180.0 -DE/DX = 0.0 ! ! A22 L(10,1,13,7,-2) 180.0 -DE/DX = 0.0 ! ! A23 L(9,2,13,8,-2) 180.0 -DE/DX = 0.0 ! ! A24 L(8,3,13,7,-2) 180.0 -DE/DX = 0.0 ! ! A25 L(12,4,13,7,-2) 180.0 -DE/DX = 0.0 ! ! A26 L(7,5,13,8,-2) 180.0 -DE/DX = 0.0 ! ! A27 L(11,6,13,7,-2) 180.0 -DE/DX = 0.0 ! ! A28 L(1,13,4,2,-2) 180.0 -DE/DX = 0.0 ! ! A29 L(2,13,5,1,-2) 180.0 -DE/DX = 0.0 ! ! A30 L(3,13,6,1,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(1,13,3,2) -90.0 -DE/DX = 0.0 ! ! D2 D(1,13,6,2) 90.0 -DE/DX = 0.0 ! ! D3 D(1,13,5,3) -90.0 -DE/DX = 0.0 ! ! D4 D(1,13,6,5) -90.0 -DE/DX = 0.0 ! ! D5 D(2,13,4,3) 90.0 -DE/DX = 0.0 ! ! D6 D(2,13,6,4) 90.0 -DE/DX = 0.0 ! ! D7 D(3,13,5,4) -90.0 -DE/DX = 0.0 ! ! D8 D(4,13,6,5) 90.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-232A-033|Freq|RB3LYP|Gen|C6Mn1O6(1+)|VG3217 |17-May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP /ChkBas Freq||Title Card Required||1,1|C,0.,0.,1.9081889902|C,0.,1.908 1889902,0.|C,1.9081889902,0.,0.|C,0.,0.,-1.9081889902|C,0.,-1.90818899 02,0.|C,-1.9081889902,0.,0.|O,0.,-3.0439271228,0.|O,3.0439271228,0.,0. |O,0.,3.0439271228,0.|O,0.,0.,3.0439271228|O,-3.0439271228,0.,0.|O,0., 0.,-3.0439271228|Mn,0.,0.,0.||Version=EM64W-G09RevD.01|State=1-A1G|HF= -783.7150858|RMSD=2.541e-009|RMSF=2.904e-005|ZeroPoint=0.0514156|Therm al=0.0656482|Dipole=0.,0.,0.|DipoleDeriv=0.4673681,0.,0.,0.,0.4673681, 0.,0.,0.,2.1009918,0.4673681,0.,0.,0.,2.1009918,0.,0.,0.,0.4673681,2.1 009918,0.,0.,0.,0.4673681,0.,0.,0.,0.4673681,0.4673681,0.,0.,0.,0.4673 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AH, HOW VAST AND DARK SHIKI Job cpu time: 0 days 0 hours 1 minutes 2.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri May 17 11:10:01 2019.