Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g16-c01-avx/g16/l1.exe "/rds/general/user/rzepa/home/run/10070278/Gau-3580759.inp" -scrdir="/rds/general/user/rzepa/home/run/10070278/" Entering Link 1 = /apps/gaussian/g16-c01-avx/g16/l1.exe PID= 3580760. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 24-Nov-2020 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=19800MB %NoSave %Chk=/var/tmp/pbs.2604871.pbs/chk.chk %rwf=/var/tmp/pbs.2604871.pbs/rwf --------------------------------------- # opt freq pop=savenbos def2tzvpp m062x --------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=44,7=202,11=2,25=1,30=1,71=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1,40=1,73=1/1,7; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=44,7=202,11=2,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1,40=1,73=1/1,7; 99/9=1/99; ------ FUZHUD ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Fe 0. 0. -0.45709 C 0. 1.84412 -0.84996 O 0. 2.96205 -0.98624 C 1.59706 -0.92206 -0.84996 C 0. 0. 1.02366 C -1.59706 -0.92206 -0.84996 O 2.56521 -1.48102 -0.98624 O -2.56521 -1.48102 -0.98624 N 0. 0. 2.49366 N 0. 0. 3.89366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8855 estimate D2E/DX2 ! ! R2 R(1,4) 1.8855 estimate D2E/DX2 ! ! R3 R(1,5) 1.4808 estimate D2E/DX2 ! ! R4 R(1,6) 1.8855 estimate D2E/DX2 ! ! R5 R(2,3) 1.1262 estimate D2E/DX2 ! ! R6 R(4,7) 1.1262 estimate D2E/DX2 ! ! R7 R(5,9) 1.47 estimate D2E/DX2 ! ! R8 R(6,8) 1.1262 estimate D2E/DX2 ! ! R9 R(9,10) 1.4 estimate D2E/DX2 ! ! A1 A(2,1,4) 115.7774 estimate D2E/DX2 ! ! A2 A(2,1,5) 102.0266 estimate D2E/DX2 ! ! A3 A(2,1,6) 115.7774 estimate D2E/DX2 ! ! A4 A(4,1,5) 102.0266 estimate D2E/DX2 ! ! A5 A(4,1,6) 115.7774 estimate D2E/DX2 ! ! A6 A(5,1,6) 102.0266 estimate D2E/DX2 ! ! A7 L(1,2,3,10,-1) 174.9238 estimate D2E/DX2 ! ! A8 L(1,4,7,10,-1) 174.9238 estimate D2E/DX2 ! ! A9 L(1,5,9,3,-1) 180.0 estimate D2E/DX2 ! ! A10 L(1,6,8,10,-1) 174.9238 estimate D2E/DX2 ! ! A11 L(5,9,10,3,-1) 180.0 estimate D2E/DX2 ! ! A12 L(1,2,3,10,-2) 180.0 estimate D2E/DX2 ! ! A13 L(1,4,7,10,-2) 180.0 estimate D2E/DX2 ! ! A14 L(1,5,9,3,-2) 180.0 estimate D2E/DX2 ! ! A15 L(1,6,8,10,-2) 180.0 estimate D2E/DX2 ! ! A16 L(5,9,10,3,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,5,4) -120.0 estimate D2E/DX2 ! ! D2 D(2,1,6,4) 140.311 estimate D2E/DX2 ! ! D3 D(2,1,6,5) -109.8445 estimate D2E/DX2 ! ! D4 D(4,1,6,5) 109.8445 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 39 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 0.000000 0.000000 -0.457086 2 6 0 0.000000 1.844121 -0.849960 3 8 0 0.000000 2.962048 -0.986241 4 6 0 1.597056 -0.922060 -0.849960 5 6 0 0.000000 0.000000 1.023664 6 6 0 -1.597056 -0.922060 -0.849960 7 8 0 2.565209 -1.481024 -0.986241 8 8 0 -2.565209 -1.481024 -0.986241 9 7 0 0.000000 0.000000 2.493664 10 7 0 0.000000 0.000000 3.893664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Fe 0.000000 2 C 1.885506 0.000000 3 O 3.008942 1.126203 0.000000 4 C 1.885506 3.194111 4.201840 0.000000 5 C 1.480750 2.628925 3.579587 2.628925 0.000000 6 C 1.885506 3.194111 4.201840 3.194111 2.628925 7 O 3.008942 4.201840 5.130417 1.126203 3.579587 8 O 3.008942 4.201840 5.130417 4.201840 3.579587 9 N 2.950750 3.818456 4.569843 3.818456 1.470000 10 N 4.350750 5.089475 5.708520 5.089475 2.870000 6 7 8 9 10 6 C 0.000000 7 O 4.201840 0.000000 8 O 1.126203 5.130417 0.000000 9 N 3.818456 4.569843 4.569843 0.000000 10 N 5.089475 5.708520 5.708520 1.400000 0.000000 Stoichiometry C4FeN2O3 Framework group C3V[C3(NNCFe),3SGV(CO)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 0.000000 0.000000 0.457086 2 6 0 0.000000 1.844121 0.849960 3 8 0 0.000000 2.962048 0.986241 4 6 0 -1.597056 -0.922060 0.849960 5 6 0 0.000000 0.000000 -1.023664 6 6 0 1.597056 -0.922060 0.849960 7 8 0 -2.565209 -1.481024 0.986241 8 8 0 2.565209 -1.481024 0.986241 9 7 0 0.000000 0.000000 -2.493664 10 7 0 0.000000 0.000000 -3.893664 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9299745 0.7565410 0.7565410 Standard basis: def2TZVPP (5D, 7F) There are 250 symmetry adapted cartesian basis functions of A' symmetry. There are 154 symmetry adapted cartesian basis functions of A" symmetry. There are 208 symmetry adapted basis functions of A' symmetry. There are 135 symmetry adapted basis functions of A" symmetry. 343 basis functions, 589 primitive gaussians, 404 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 643.2451405911 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 6903 NPrTT= 24347 LenC2= 6401 LenP2D= 16454. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 343 RedAO= T EigKep= 4.12D-05 NBF= 208 135 NBsUse= 343 1.00D-06 EigRej= -1.00D+00 NBFU= 208 135 ExpMin= 4.20D-02 ExpMax= 3.01D+05 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) Virtual (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (A1) (A1) (A1) (E) (E) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A2) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. 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 EnCoef did 100 forward-backward iterations EnCoef did 11 forward-backward iterations EnCoef did 7 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RM062X) = -1750.93234679 A.U. after 21 cycles NFock= 21 Conv=0.18D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (E) (E) (E) (E) (A1) Virtual (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (E) (E) (E) (E) (A1) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (A2) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (A2) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -257.95528 -30.65766 -26.51811 -26.51153 -26.51153 Alpha occ. eigenvalues -- -19.73303 -19.73303 -19.73303 -14.94840 -14.93043 Alpha occ. eigenvalues -- -10.67825 -10.67825 -10.67824 -10.61957 -3.70323 Alpha occ. eigenvalues -- -2.45850 -2.43038 -2.43038 -1.29523 -1.29508 Alpha occ. eigenvalues -- -1.29508 -1.10897 -0.88216 -0.68891 -0.67866 Alpha occ. eigenvalues -- -0.67866 -0.63058 -0.56949 -0.56870 -0.56870 Alpha occ. eigenvalues -- -0.56482 -0.56482 -0.56158 -0.56048 -0.54866 Alpha occ. eigenvalues -- -0.52929 -0.52929 -0.49862 -0.49862 -0.40163 Alpha occ. eigenvalues -- -0.40163 -0.31155 -0.31155 -0.27305 Alpha virt. eigenvalues -- -0.11972 -0.11972 0.01021 0.01525 0.01525 Alpha virt. eigenvalues -- 0.02594 0.02594 0.02792 0.03428 0.07175 Alpha virt. eigenvalues -- 0.07175 0.12181 0.13212 0.13212 0.14842 Alpha virt. eigenvalues -- 0.18558 0.22555 0.22555 0.23377 0.23377 Alpha virt. eigenvalues -- 0.25536 0.27113 0.27484 0.27484 0.29989 Alpha virt. eigenvalues -- 0.31944 0.32261 0.32343 0.32343 0.32774 Alpha virt. eigenvalues -- 0.35995 0.35995 0.39172 0.39172 0.40709 Alpha virt. eigenvalues -- 0.43154 0.43154 0.47022 0.48118 0.49978 Alpha virt. eigenvalues -- 0.49978 0.54241 0.54241 0.55043 0.57008 Alpha virt. eigenvalues -- 0.57008 0.57784 0.60391 0.60391 0.62469 Alpha virt. eigenvalues -- 0.62469 0.64460 0.65980 0.68605 0.74000 Alpha virt. eigenvalues -- 0.74000 0.76072 0.77433 0.77433 0.79192 Alpha virt. eigenvalues -- 0.79951 0.79951 0.81724 0.81724 0.81947 Alpha virt. eigenvalues -- 0.86253 0.86253 0.88491 0.91454 0.91454 Alpha virt. eigenvalues -- 0.91711 0.91933 0.91933 0.93832 0.93832 Alpha virt. eigenvalues -- 0.96106 0.97156 1.02480 1.02480 1.13667 Alpha virt. eigenvalues -- 1.14092 1.14092 1.19588 1.19588 1.20430 Alpha virt. eigenvalues -- 1.30029 1.30029 1.34951 1.34951 1.36634 Alpha virt. eigenvalues -- 1.36634 1.37876 1.38415 1.43120 1.43120 Alpha virt. eigenvalues -- 1.45506 1.48683 1.48872 1.48872 1.51807 Alpha virt. eigenvalues -- 1.53500 1.53500 1.54017 1.54017 1.54801 Alpha virt. eigenvalues -- 1.55530 1.60154 1.61059 1.61059 1.68224 Alpha virt. eigenvalues -- 1.68224 1.74483 1.74483 1.79962 1.79962 Alpha virt. eigenvalues -- 1.82200 1.85691 1.95534 1.96776 1.97904 Alpha virt. eigenvalues -- 1.97904 2.05212 2.10104 2.12240 2.12240 Alpha virt. eigenvalues -- 2.14966 2.14966 2.15184 2.24697 2.24697 Alpha virt. eigenvalues -- 2.28780 2.28780 2.32908 2.36635 2.36635 Alpha virt. eigenvalues -- 2.42232 2.46847 2.60156 2.60156 2.60446 Alpha virt. eigenvalues -- 2.62328 2.63251 2.63251 2.66954 2.69857 Alpha virt. eigenvalues -- 2.70356 2.70356 2.72039 2.72975 2.72975 Alpha virt. eigenvalues -- 2.75907 2.76437 2.76437 2.79028 2.79028 Alpha virt. eigenvalues -- 2.82232 2.84436 2.87871 2.87871 2.91336 Alpha virt. eigenvalues -- 2.91336 2.92943 2.96806 2.96806 2.97166 Alpha virt. eigenvalues -- 2.98197 2.98197 3.00408 3.00473 3.03361 Alpha virt. eigenvalues -- 3.03361 3.05289 3.05289 3.06148 3.06148 Alpha virt. eigenvalues -- 3.06459 3.11164 3.11164 3.11397 3.13839 Alpha virt. eigenvalues -- 3.14934 3.17078 3.17078 3.25398 3.25398 Alpha virt. eigenvalues -- 3.30166 3.32838 3.34795 3.34795 3.39593 Alpha virt. eigenvalues -- 3.39593 3.51287 3.55716 3.55716 3.58567 Alpha virt. eigenvalues -- 3.62996 3.62996 3.73083 3.73137 3.74406 Alpha virt. eigenvalues -- 3.76723 3.76723 3.78960 3.78960 3.86647 Alpha virt. eigenvalues -- 3.86647 3.87695 3.89882 3.90107 3.90136 Alpha virt. eigenvalues -- 3.96236 3.96236 4.00999 4.08591 4.08591 Alpha virt. eigenvalues -- 4.10178 4.32274 4.32274 4.40068 4.40068 Alpha virt. eigenvalues -- 4.43673 4.43673 4.54064 4.54064 4.66969 Alpha virt. eigenvalues -- 4.71850 4.75819 4.75819 4.83615 4.86510 Alpha virt. eigenvalues -- 4.86510 4.88661 4.88661 5.09701 5.09725 Alpha virt. eigenvalues -- 5.09725 5.09795 5.09796 5.09796 5.39934 Alpha virt. eigenvalues -- 5.48495 5.49752 5.49752 5.51602 5.51602 Alpha virt. eigenvalues -- 5.53256 5.64644 5.64644 6.01731 6.24067 Alpha virt. eigenvalues -- 6.24575 6.24635 6.24635 6.24930 6.24930 Alpha virt. eigenvalues -- 6.25478 6.25478 6.25504 6.28672 6.32617 Alpha virt. eigenvalues -- 6.32617 6.61047 6.61047 6.61495 6.69107 Alpha virt. eigenvalues -- 6.70176 6.70229 6.70229 6.72159 6.72159 Alpha virt. eigenvalues -- 6.96022 7.10741 7.11548 7.11548 8.59215 Alpha virt. eigenvalues -- 8.65085 8.65085 8.65641 8.69125 8.69125 Alpha virt. eigenvalues -- 8.86550 8.90926 8.90926 9.59257 9.59257 Alpha virt. eigenvalues -- 9.60217 9.79836 9.87620 9.87620 9.91482 Alpha virt. eigenvalues -- 22.61323 23.06787 23.19744 23.19744 31.40527 Alpha virt. eigenvalues -- 32.57775 43.90625 43.90625 43.95252 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Fe 24.774199 0.252713 -0.032505 0.252713 0.619761 0.252713 2 C 0.252713 5.022323 0.663268 -0.003649 -0.004412 -0.003649 3 O -0.032505 0.663268 7.393698 -0.000362 -0.007176 -0.000362 4 C 0.252713 -0.003649 -0.000362 5.022323 -0.004412 -0.003649 5 C 0.619761 -0.004412 -0.007176 -0.004412 5.602270 -0.004412 6 C 0.252713 -0.003649 -0.000362 -0.003649 -0.004412 5.022323 7 O -0.032505 -0.000362 0.000016 0.663268 -0.007176 -0.000362 8 O -0.032505 -0.000362 0.000016 -0.000362 -0.007176 0.663268 9 N -0.087272 -0.006133 0.000279 -0.006133 0.120965 -0.006133 10 N 0.005644 0.000054 0.000003 0.000054 -0.027626 0.000054 7 8 9 10 1 Fe -0.032505 -0.032505 -0.087272 0.005644 2 C -0.000362 -0.000362 -0.006133 0.000054 3 O 0.000016 0.000016 0.000279 0.000003 4 C 0.663268 -0.000362 -0.006133 0.000054 5 C -0.007176 -0.007176 0.120965 -0.027626 6 C -0.000362 0.663268 -0.006133 0.000054 7 O 7.393698 0.000016 0.000279 0.000003 8 O 0.000016 7.393698 0.000279 0.000003 9 N 0.000279 0.000279 6.502842 0.399659 10 N 0.000003 0.000003 0.399659 6.639955 Mulliken charges: 1 1 Fe 0.027044 2 C 0.080208 3 O -0.016876 4 C 0.080208 5 C -0.280606 6 C 0.080208 7 O -0.016876 8 O -0.016876 9 N 0.081369 10 N -0.017803 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Fe 0.027044 2 C 0.080208 3 O -0.016876 4 C 0.080208 5 C -0.280606 6 C 0.080208 7 O -0.016876 8 O -0.016876 9 N 0.081369 10 N -0.017803 Electronic spatial extent (au): = 1821.3101 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.1236 Tot= 0.1236 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.4778 YY= -65.4778 ZZ= -63.6465 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6104 YY= -0.6104 ZZ= 1.2209 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -8.9127 ZZZ= 21.5933 XYY= -0.0000 XXY= 8.9127 XXZ= 3.0601 XZZ= 0.0000 YZZ= -0.0000 YYZ= 3.0601 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -669.9795 YYYY= -669.9795 ZZZZ= -1026.5137 XXXY= -0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -10.5472 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -223.3265 XXZZ= -273.2156 YYZZ= -273.2156 XXYZ= 10.5472 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 6.432451405911D+02 E-N=-5.434642612967D+03 KE= 1.746810788334D+03 Symmetry A' KE= 1.468709806234D+03 Symmetry A" KE= 2.781009820999D+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: FUZHUD Storage needed: 354481 in NPA, 471789 in NBO (2595225000 available) GSVD: LWork= 26919 too small for GESVD, short by 152642 words or 152642 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Fe 1 S Cor( 1S) 2.00000 -257.59624 2 Fe 1 S Cor( 2S) 1.99999 -29.37408 3 Fe 1 S Cor( 3S) 1.97232 -5.08493 4 Fe 1 S Val( 4S) 0.40403 0.24183 5 Fe 1 S Ryd( 5S) 0.00119 0.64198 6 Fe 1 S Ryd( 6S) 0.00019 1.65186 7 Fe 1 px Cor( 2p) 2.00000 -26.43244 8 Fe 1 px Cor( 3p) 1.99618 -2.47843 9 Fe 1 px Val( 4p) 0.43274 0.23618 10 Fe 1 px Ryd( 5p) 0.00077 0.96588 11 Fe 1 px Ryd( 6p) 0.00004 3.09120 12 Fe 1 py Cor( 2p) 2.00000 -26.43244 13 Fe 1 py Cor( 3p) 1.99618 -2.47843 14 Fe 1 py Val( 4p) 0.43274 0.23618 15 Fe 1 py Ryd( 5p) 0.00077 0.96588 16 Fe 1 py Ryd( 6p) 0.00004 3.09120 17 Fe 1 pz Cor( 2p) 2.00000 -26.43905 18 Fe 1 pz Cor( 3p) 1.98672 -2.47755 19 Fe 1 pz Val( 4p) 0.56251 0.15645 20 Fe 1 pz Ryd( 5p) 0.00160 0.89873 21 Fe 1 pz Ryd( 6p) 0.00022 2.65127 22 Fe 1 dxy Val( 3d) 1.57898 -0.30739 23 Fe 1 dxy Ryd( 4d) 0.00320 0.85317 24 Fe 1 dxy Ryd( 5d) 0.00008 1.27460 25 Fe 1 dxy Ryd( 6d) 0.00010 3.57657 26 Fe 1 dxz Val( 3d) 1.26057 -0.24381 27 Fe 1 dxz Ryd( 4d) 0.00234 0.65854 28 Fe 1 dxz Ryd( 5d) 0.00071 1.15590 29 Fe 1 dxz Ryd( 6d) 0.00007 3.48810 30 Fe 1 dyz Val( 3d) 1.26057 -0.24381 31 Fe 1 dyz Ryd( 4d) 0.00234 0.65854 32 Fe 1 dyz Ryd( 5d) 0.00071 1.15590 33 Fe 1 dyz Ryd( 6d) 0.00007 3.48810 34 Fe 1 dx2y2 Val( 3d) 1.57898 -0.30739 35 Fe 1 dx2y2 Ryd( 4d) 0.00320 0.85317 36 Fe 1 dx2y2 Ryd( 5d) 0.00008 1.27460 37 Fe 1 dx2y2 Ryd( 6d) 0.00010 3.57657 38 Fe 1 dz2 Val( 3d) 1.77293 -0.41370 39 Fe 1 dz2 Ryd( 4d) 0.00159 0.66116 40 Fe 1 dz2 Ryd( 5d) 0.00033 1.26927 41 Fe 1 dz2 Ryd( 6d) 0.00004 3.86498 42 Fe 1 f(0) Ryd( 4f) 0.00038 3.21338 43 Fe 1 f(0) Ryd( 5f) 0.00001 9.65234 44 Fe 1 f(C1) Ryd( 4f) 0.00046 3.04821 45 Fe 1 f(C1) Ryd( 5f) 0.00000 9.60956 46 Fe 1 f(S1) Ryd( 4f) 0.00046 3.04821 47 Fe 1 f(S1) Ryd( 5f) 0.00000 9.60956 48 Fe 1 f(C2) Ryd( 4f) 0.00006 2.79556 49 Fe 1 f(C2) Ryd( 5f) 0.00000 9.48321 50 Fe 1 f(S2) Ryd( 4f) 0.00006 2.79556 51 Fe 1 f(S2) Ryd( 5f) 0.00000 9.48321 52 Fe 1 f(C3) Ryd( 4f) 0.00000 2.76243 53 Fe 1 f(C3) Ryd( 5f) 0.00000 9.49104 54 Fe 1 f(S3) Ryd( 4f) 0.00020 3.17219 55 Fe 1 f(S3) Ryd( 5f) 0.00001 9.65934 56 Fe 1 g(0) Ryd( 5g) 0.00001 8.73851 57 Fe 1 g(C1) Ryd( 5g) 0.00001 8.71331 58 Fe 1 g(S1) Ryd( 5g) 0.00001 8.71331 59 Fe 1 g(C2) Ryd( 5g) 0.00000 8.61471 60 Fe 1 g(S2) Ryd( 5g) 0.00000 8.61471 61 Fe 1 g(C3) Ryd( 5g) 0.00000 8.57811 62 Fe 1 g(S3) Ryd( 5g) 0.00000 8.61116 63 Fe 1 g(C4) Ryd( 5g) 0.00000 8.63559 64 Fe 1 g(S4) Ryd( 5g) 0.00000 8.63559 65 C 2 S Cor( 1S) 1.99935 -10.53088 66 C 2 S Val( 2S) 1.19959 -0.37411 67 C 2 S Ryd( 3S) 0.03642 1.50000 68 C 2 S Ryd( 4S) 0.00006 2.67559 69 C 2 S Ryd( 5S) 0.00001 19.89746 70 C 2 px Val( 2p) 0.55608 -0.09456 71 C 2 px Ryd( 4p) 0.00104 0.99755 72 C 2 px Ryd( 3p) 0.00008 0.89318 73 C 2 py Val( 2p) 0.80709 0.02307 74 C 2 py Ryd( 4p) 0.01399 1.42561 75 C 2 py Ryd( 3p) 0.00025 1.32809 76 C 2 pz Val( 2p) 0.57222 -0.09229 77 C 2 pz Ryd( 4p) 0.00375 1.01241 78 C 2 pz Ryd( 3p) 0.00009 0.88468 79 C 2 dxy Ryd( 4d) 0.00129 3.37676 80 C 2 dxy Ryd( 3d) 0.00002 2.40778 81 C 2 dxz Ryd( 4d) 0.00004 2.40832 82 C 2 dxz Ryd( 3d) 0.00003 1.66586 83 C 2 dyz Ryd( 4d) 0.00132 3.39905 84 C 2 dyz Ryd( 3d) 0.00006 2.45241 85 C 2 dx2y2 Ryd( 4d) 0.00037 3.10717 86 C 2 dx2y2 Ryd( 3d) 0.00027 2.81854 87 C 2 dz2 Ryd( 4d) 0.00021 2.64189 88 C 2 dz2 Ryd( 3d) 0.00012 2.14608 89 C 2 f(0) Ryd( 4f) 0.00005 3.00495 90 C 2 f(C1) Ryd( 4f) 0.00001 2.71043 91 C 2 f(S1) Ryd( 4f) 0.00015 3.38514 92 C 2 f(C2) Ryd( 4f) 0.00010 3.21406 93 C 2 f(S2) Ryd( 4f) 0.00001 3.05975 94 C 2 f(C3) Ryd( 4f) 0.00010 3.41703 95 C 2 f(S3) Ryd( 4f) 0.00022 3.54308 96 O 3 S Cor( 1S) 1.99975 -19.42653 97 O 3 S Val( 2S) 1.69116 -1.11842 98 O 3 S Ryd( 3S) 0.00137 1.54650 99 O 3 S Ryd( 4S) 0.00002 5.40255 100 O 3 S Ryd( 5S) 0.00000 40.85974 101 O 3 px Val( 2p) 1.50538 -0.39186 102 O 3 px Ryd( 3p) 0.00074 0.67981 103 O 3 px Ryd( 4p) 0.00001 2.84014 104 O 3 py Val( 2p) 1.67847 -0.50274 105 O 3 py Ryd( 3p) 0.00049 0.62880 106 O 3 py Ryd( 4p) 0.00018 4.09521 107 O 3 pz Val( 2p) 1.52885 -0.39617 108 O 3 pz Ryd( 3p) 0.00108 0.67895 109 O 3 pz Ryd( 4p) 0.00002 2.84909 110 O 3 dxy Ryd( 3d) 0.00813 1.65989 111 O 3 dxy Ryd( 4d) 0.00001 6.34011 112 O 3 dxz Ryd( 3d) 0.00014 1.48880 113 O 3 dxz Ryd( 4d) 0.00000 6.11668 114 O 3 dyz Ryd( 3d) 0.00846 1.69112 115 O 3 dyz Ryd( 4d) 0.00002 6.35413 116 O 3 dx2y2 Ryd( 3d) 0.01033 2.01131 117 O 3 dx2y2 Ryd( 4d) 0.00001 6.46743 118 O 3 dz2 Ryd( 3d) 0.00359 1.65496 119 O 3 dz2 Ryd( 4d) 0.00000 6.23348 120 O 3 f(0) Ryd( 4f) 0.00014 5.33406 121 O 3 f(C1) Ryd( 4f) 0.00002 5.12172 122 O 3 f(S1) Ryd( 4f) 0.00018 5.67362 123 O 3 f(C2) Ryd( 4f) 0.00025 5.50297 124 O 3 f(S2) Ryd( 4f) 0.00002 5.34098 125 O 3 f(C3) Ryd( 4f) 0.00036 5.67083 126 O 3 f(S3) Ryd( 4f) 0.00025 5.90143 127 C 4 S Cor( 1S) 1.99935 -10.53088 128 C 4 S Val( 2S) 1.19959 -0.37411 129 C 4 S Ryd( 3S) 0.03642 1.50000 130 C 4 S Ryd( 4S) 0.00006 2.67559 131 C 4 S Ryd( 5S) 0.00001 19.89746 132 C 4 px Val( 2p) 0.74434 -0.00633 133 C 4 px Ryd( 4p) 0.01075 1.31859 134 C 4 px Ryd( 3p) 0.00020 1.21936 135 C 4 py Val( 2p) 0.61883 -0.06515 136 C 4 py Ryd( 4p) 0.00428 1.10457 137 C 4 py Ryd( 3p) 0.00012 1.00191 138 C 4 pz Val( 2p) 0.57222 -0.09229 139 C 4 pz Ryd( 4p) 0.00375 1.01241 140 C 4 pz Ryd( 3p) 0.00009 0.88468 141 C 4 dxy Ryd( 4d) 0.00060 3.17457 142 C 4 dxy Ryd( 3d) 0.00020 2.71585 143 C 4 dxz Ryd( 4d) 0.00100 3.15136 144 C 4 dxz Ryd( 3d) 0.00005 2.25577 145 C 4 dyz Ryd( 4d) 0.00036 2.65600 146 C 4 dyz Ryd( 3d) 0.00003 1.86250 147 C 4 dx2y2 Ryd( 4d) 0.00106 3.30936 148 C 4 dx2y2 Ryd( 3d) 0.00008 2.51047 149 C 4 dz2 Ryd( 4d) 0.00021 2.64189 150 C 4 dz2 Ryd( 3d) 0.00012 2.14608 151 C 4 f(0) Ryd( 4f) 0.00005 3.00495 152 C 4 f(C1) Ryd( 4f) 0.00012 3.21646 153 C 4 f(S1) Ryd( 4f) 0.00004 2.87911 154 C 4 f(C2) Ryd( 4f) 0.00003 3.09833 155 C 4 f(S2) Ryd( 4f) 0.00007 3.17548 156 C 4 f(C3) Ryd( 4f) 0.00010 3.41703 157 C 4 f(S3) Ryd( 4f) 0.00022 3.54308 158 C 5 S Cor( 1S) 1.99750 -10.42029 159 C 5 S Val( 2S) 1.25047 -0.41586 160 C 5 S Ryd( 3S) 0.00854 2.24456 161 C 5 S Ryd( 4S) 0.00054 2.28645 162 C 5 S Ryd( 5S) 0.00000 21.09854 163 C 5 px Val( 2p) 0.92454 -0.11771 164 C 5 px Ryd( 3p) 0.01061 0.80000 165 C 5 px Ryd( 4p) 0.00019 1.20490 166 C 5 py Val( 2p) 0.92454 -0.11771 167 C 5 py Ryd( 3p) 0.01061 0.80000 168 C 5 py Ryd( 4p) 0.00019 1.20490 169 C 5 pz Val( 2p) 0.72729 -0.15916 170 C 5 pz Ryd( 3p) 0.00562 1.02830 171 C 5 pz Ryd( 4p) 0.00064 1.69601 172 C 5 dxy Ryd( 4d) 0.00008 2.67370 173 C 5 dxy Ryd( 3d) 0.00005 1.69313 174 C 5 dxz Ryd( 4d) 0.00051 2.86520 175 C 5 dxz Ryd( 3d) 0.00005 2.60826 176 C 5 dyz Ryd( 4d) 0.00051 2.86520 177 C 5 dyz Ryd( 3d) 0.00005 2.60826 178 C 5 dx2y2 Ryd( 4d) 0.00008 2.67370 179 C 5 dx2y2 Ryd( 3d) 0.00005 1.69313 180 C 5 dz2 Ryd( 4d) 0.00148 3.77503 181 C 5 dz2 Ryd( 3d) 0.00022 3.46347 182 C 5 f(0) Ryd( 4f) 0.00019 4.53371 183 C 5 f(C1) Ryd( 4f) 0.00092 3.74963 184 C 5 f(S1) Ryd( 4f) 0.00092 3.74963 185 C 5 f(C2) Ryd( 4f) 0.00001 3.00267 186 C 5 f(S2) Ryd( 4f) 0.00001 3.00267 187 C 5 f(C3) Ryd( 4f) 0.00000 2.68312 188 C 5 f(S3) Ryd( 4f) 0.00000 2.72895 189 C 6 S Cor( 1S) 1.99935 -10.53088 190 C 6 S Val( 2S) 1.19959 -0.37411 191 C 6 S Ryd( 3S) 0.03642 1.50000 192 C 6 S Ryd( 4S) 0.00006 2.67559 193 C 6 S Ryd( 5S) 0.00001 19.89746 194 C 6 px Val( 2p) 0.74434 -0.00633 195 C 6 px Ryd( 4p) 0.01075 1.31859 196 C 6 px Ryd( 3p) 0.00020 1.21936 197 C 6 py Val( 2p) 0.61883 -0.06515 198 C 6 py Ryd( 4p) 0.00428 1.10457 199 C 6 py Ryd( 3p) 0.00012 1.00191 200 C 6 pz Val( 2p) 0.57222 -0.09229 201 C 6 pz Ryd( 4p) 0.00375 1.01241 202 C 6 pz Ryd( 3p) 0.00009 0.88468 203 C 6 dxy Ryd( 4d) 0.00060 3.17457 204 C 6 dxy Ryd( 3d) 0.00020 2.71585 205 C 6 dxz Ryd( 4d) 0.00100 3.15136 206 C 6 dxz Ryd( 3d) 0.00005 2.25577 207 C 6 dyz Ryd( 4d) 0.00036 2.65600 208 C 6 dyz Ryd( 3d) 0.00003 1.86250 209 C 6 dx2y2 Ryd( 4d) 0.00106 3.30936 210 C 6 dx2y2 Ryd( 3d) 0.00008 2.51047 211 C 6 dz2 Ryd( 4d) 0.00021 2.64189 212 C 6 dz2 Ryd( 3d) 0.00012 2.14608 213 C 6 f(0) Ryd( 4f) 0.00005 3.00495 214 C 6 f(C1) Ryd( 4f) 0.00012 3.21646 215 C 6 f(S1) Ryd( 4f) 0.00004 2.87911 216 C 6 f(C2) Ryd( 4f) 0.00003 3.09833 217 C 6 f(S2) Ryd( 4f) 0.00007 3.17548 218 C 6 f(C3) Ryd( 4f) 0.00010 3.41703 219 C 6 f(S3) Ryd( 4f) 0.00022 3.54308 220 O 7 S Cor( 1S) 1.99975 -19.42653 221 O 7 S Val( 2S) 1.69116 -1.11842 222 O 7 S Ryd( 3S) 0.00137 1.54650 223 O 7 S Ryd( 4S) 0.00002 5.40255 224 O 7 S Ryd( 5S) 0.00000 40.85974 225 O 7 px Val( 2p) 1.63519 -0.47502 226 O 7 px Ryd( 3p) 0.00056 0.64155 227 O 7 px Ryd( 4p) 0.00014 3.78144 228 O 7 py Val( 2p) 1.54865 -0.41958 229 O 7 py Ryd( 3p) 0.00068 0.66706 230 O 7 py Ryd( 4p) 0.00005 3.15391 231 O 7 pz Val( 2p) 1.52885 -0.39617 232 O 7 pz Ryd( 3p) 0.00108 0.67895 233 O 7 pz Ryd( 4p) 0.00002 2.84909 234 O 7 dxy Ryd( 3d) 0.00978 1.92345 235 O 7 dxy Ryd( 4d) 0.00001 6.43560 236 O 7 dxz Ryd( 3d) 0.00638 1.64054 237 O 7 dxz Ryd( 4d) 0.00002 6.29477 238 O 7 dyz Ryd( 3d) 0.00222 1.53938 239 O 7 dyz Ryd( 4d) 0.00001 6.17604 240 O 7 dx2y2 Ryd( 3d) 0.00868 1.74774 241 O 7 dx2y2 Ryd( 4d) 0.00001 6.37194 242 O 7 dz2 Ryd( 3d) 0.00359 1.65496 243 O 7 dz2 Ryd( 4d) 0.00000 6.23348 244 O 7 f(0) Ryd( 4f) 0.00014 5.33406 245 O 7 f(C1) Ryd( 4f) 0.00014 5.53564 246 O 7 f(S1) Ryd( 4f) 0.00006 5.25969 247 O 7 f(C2) Ryd( 4f) 0.00007 5.38148 248 O 7 f(S2) Ryd( 4f) 0.00019 5.46248 249 O 7 f(C3) Ryd( 4f) 0.00036 5.67083 250 O 7 f(S3) Ryd( 4f) 0.00025 5.90143 251 O 8 S Cor( 1S) 1.99975 -19.42653 252 O 8 S Val( 2S) 1.69116 -1.11842 253 O 8 S Ryd( 3S) 0.00137 1.54650 254 O 8 S Ryd( 4S) 0.00002 5.40255 255 O 8 S Ryd( 5S) 0.00000 40.85974 256 O 8 px Val( 2p) 1.63519 -0.47502 257 O 8 px Ryd( 3p) 0.00056 0.64155 258 O 8 px Ryd( 4p) 0.00014 3.78144 259 O 8 py Val( 2p) 1.54865 -0.41958 260 O 8 py Ryd( 3p) 0.00068 0.66706 261 O 8 py Ryd( 4p) 0.00005 3.15391 262 O 8 pz Val( 2p) 1.52885 -0.39617 263 O 8 pz Ryd( 3p) 0.00108 0.67895 264 O 8 pz Ryd( 4p) 0.00002 2.84909 265 O 8 dxy Ryd( 3d) 0.00978 1.92345 266 O 8 dxy Ryd( 4d) 0.00001 6.43560 267 O 8 dxz Ryd( 3d) 0.00638 1.64054 268 O 8 dxz Ryd( 4d) 0.00002 6.29477 269 O 8 dyz Ryd( 3d) 0.00222 1.53938 270 O 8 dyz Ryd( 4d) 0.00001 6.17604 271 O 8 dx2y2 Ryd( 3d) 0.00868 1.74774 272 O 8 dx2y2 Ryd( 4d) 0.00001 6.37194 273 O 8 dz2 Ryd( 3d) 0.00359 1.65496 274 O 8 dz2 Ryd( 4d) 0.00000 6.23348 275 O 8 f(0) Ryd( 4f) 0.00014 5.33406 276 O 8 f(C1) Ryd( 4f) 0.00014 5.53564 277 O 8 f(S1) Ryd( 4f) 0.00006 5.25969 278 O 8 f(C2) Ryd( 4f) 0.00007 5.38148 279 O 8 f(S2) Ryd( 4f) 0.00019 5.46248 280 O 8 f(C3) Ryd( 4f) 0.00036 5.67083 281 O 8 f(S3) Ryd( 4f) 0.00025 5.90143 282 N 9 S Cor( 1S) 1.99962 -14.82943 283 N 9 S Val( 2S) 1.44312 -0.74536 284 N 9 S Ryd( 3S) 0.00392 1.60782 285 N 9 S Ryd( 4S) 0.00010 2.41214 286 N 9 S Ryd( 5S) 0.00000 30.32461 287 N 9 px Val( 2p) 1.19771 -0.31136 288 N 9 px Ryd( 3p) 0.00146 0.53595 289 N 9 px Ryd( 4p) 0.00002 2.24916 290 N 9 py Val( 2p) 1.19771 -0.31136 291 N 9 py Ryd( 3p) 0.00146 0.53595 292 N 9 py Ryd( 4p) 0.00002 2.24916 293 N 9 pz Val( 2p) 1.20313 -0.30494 294 N 9 pz Ryd( 3p) 0.00856 0.56743 295 N 9 pz Ryd( 4p) 0.00024 3.68065 296 N 9 dxy Ryd( 3d) 0.00000 1.66712 297 N 9 dxy Ryd( 4d) 0.00000 3.85034 298 N 9 dxz Ryd( 3d) 0.00191 2.17007 299 N 9 dxz Ryd( 4d) 0.00002 4.59137 300 N 9 dyz Ryd( 3d) 0.00191 2.17007 301 N 9 dyz Ryd( 4d) 0.00002 4.59137 302 N 9 dx2y2 Ryd( 3d) 0.00000 1.66712 303 N 9 dx2y2 Ryd( 4d) 0.00000 3.85034 304 N 9 dz2 Ryd( 3d) 0.00086 3.51067 305 N 9 dz2 Ryd( 4d) 0.00015 5.47036 306 N 9 f(0) Ryd( 4f) 0.00061 4.85788 307 N 9 f(C1) Ryd( 4f) 0.00046 4.55346 308 N 9 f(S1) Ryd( 4f) 0.00046 4.55346 309 N 9 f(C2) Ryd( 4f) 0.00000 3.95806 310 N 9 f(S2) Ryd( 4f) 0.00000 3.95806 311 N 9 f(C3) Ryd( 4f) 0.00000 3.79760 312 N 9 f(S3) Ryd( 4f) 0.00000 3.79770 313 N 10 S Cor( 1S) 1.99982 -14.80124 314 N 10 S Val( 2S) 1.77822 -0.82855 315 N 10 S Ryd( 4S) 0.00258 1.82478 316 N 10 S Ryd( 3S) 0.00006 1.57272 317 N 10 S Ryd( 5S) 0.00000 30.73774 318 N 10 px Val( 2p) 1.04073 -0.26103 319 N 10 px Ryd( 3p) 0.00166 0.56196 320 N 10 px Ryd( 4p) 0.00002 1.96109 321 N 10 py Val( 2p) 1.04073 -0.26103 322 N 10 py Ryd( 3p) 0.00166 0.56196 323 N 10 py Ryd( 4p) 0.00002 1.96109 324 N 10 pz Val( 2p) 1.03842 -0.21817 325 N 10 pz Ryd( 3p) 0.00065 0.55523 326 N 10 pz Ryd( 4p) 0.00020 2.65957 327 N 10 dxy Ryd( 3d) 0.00000 1.47075 328 N 10 dxy Ryd( 4d) 0.00000 4.00598 329 N 10 dxz Ryd( 3d) 0.00261 1.78986 330 N 10 dxz Ryd( 4d) 0.00003 4.34626 331 N 10 dyz Ryd( 3d) 0.00261 1.78986 332 N 10 dyz Ryd( 4d) 0.00003 4.34626 333 N 10 dx2y2 Ryd( 3d) 0.00000 1.47075 334 N 10 dx2y2 Ryd( 4d) 0.00000 4.00598 335 N 10 dz2 Ryd( 3d) 0.00120 2.90704 336 N 10 dz2 Ryd( 4d) 0.00021 4.64729 337 N 10 f(0) Ryd( 4f) 0.00007 4.46334 338 N 10 f(C1) Ryd( 4f) 0.00010 4.28714 339 N 10 f(S1) Ryd( 4f) 0.00010 4.28714 340 N 10 f(C2) Ryd( 4f) 0.00000 3.90445 341 N 10 f(S2) Ryd( 4f) 0.00000 3.90445 342 N 10 f(C3) Ryd( 4f) 0.00000 3.82725 343 N 10 f(S3) Ryd( 4f) 0.00000 3.82725 WARNING: 4 low occupancy (<1.9990e) core orbitals found on Fe 1 1 low occupancy (<1.9990e) core orbital found on C 5 WARNING: Population inversion found on atom Fe 1 Population inversion found on atom C 2 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom N 10 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Fe 1 -1.25692 17.95139 9.28404 0.02150 27.25692 C 2 0.80562 1.99935 3.13499 0.06004 5.19438 O 3 -0.43944 1.99975 6.40385 0.03584 8.43944 C 4 0.80562 1.99935 3.13499 0.06004 5.19438 C 5 0.13359 1.99750 3.82685 0.04206 5.86641 C 6 0.80562 1.99935 3.13499 0.06004 5.19438 O 7 -0.43944 1.99975 6.40385 0.03584 8.43944 O 8 -0.43944 1.99975 6.40385 0.03584 8.43944 N 9 -0.06347 1.99962 5.04167 0.02218 7.06347 N 10 0.08827 1.99982 4.89809 0.01382 6.91173 ======================================================================= * Total * -0.00000 35.94563 51.66716 0.38721 88.00000 Natural Population -------------------------------------------------------- Core 35.94563 ( 99.8490% of 36) Valence 51.66716 ( 99.3599% of 52) Natural Minimal Basis 87.61279 ( 99.5600% of 88) Natural Rydberg Basis 0.38721 ( 0.4400% of 88) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Fe 1 [core]4S( 0.40)3d( 7.45)4p( 1.43)4d( 0.01) C 2 [core]2S( 1.20)2p( 1.94)3S( 0.04)4p( 0.02) O 3 [core]2S( 1.69)2p( 4.71)3d( 0.03) C 4 [core]2S( 1.20)2p( 1.94)3S( 0.04)4p( 0.02) C 5 [core]2S( 1.25)2p( 2.58)3S( 0.01)3p( 0.03) C 6 [core]2S( 1.20)2p( 1.94)3S( 0.04)4p( 0.02) O 7 [core]2S( 1.69)2p( 4.71)3d( 0.03) O 8 [core]2S( 1.69)2p( 4.71)3d( 0.03) N 9 [core]2S( 1.44)2p( 3.60)3p( 0.01) N 10 [core]2S( 1.78)2p( 3.12)3d( 0.01) 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 83.67087 4.32913 18 21 0 5 4 9 0.38 2(2) 1.90 82.72432 5.27568 18 19 0 7 8 9 1.38 3(3) 1.90 83.67087 4.32913 18 21 0 5 4 9 0.38 4(1) 1.80 84.14741 3.85259 18 18 0 8 4 10 1.13 5(2) 1.80 84.14741 3.85259 18 18 0 8 4 10 1.13 6(1) 1.70 84.91194 3.08806 18 17 0 9 2 8 1.13 7(2) 1.70 84.91194 3.08806 18 17 0 9 2 8 1.13 8(1) 1.60 86.27863 1.72137 18 19 0 7 0 3 0.38 9(2) 1.60 86.27863 1.72137 18 19 0 7 0 3 0.38 10(1) 1.50 83.46294 4.53706 18 13 0 13 0 9 1.22 11(2) 1.50 83.46294 4.53706 18 13 0 13 0 9 1.22 12(1) 1.60 86.27863 1.72137 18 19 0 7 0 3 0.38 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 4 low occupancy (<1.9990e) core orbitals found on Fe 1 1 low occupancy (<1.9990e) core orbital found on C 5 -------------------------------------------------------- Core 35.94514 ( 99.848% of 36) Valence Lewis 50.33349 ( 96.795% of 52) ================== ============================ Total Lewis 86.27863 ( 98.044% of 88) ----------------------------------------------------- Valence non-Lewis 1.54330 ( 1.754% of 88) Rydberg non-Lewis 0.17807 ( 0.202% of 88) ================== ============================ Total non-Lewis 1.72137 ( 1.956% of 88) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.95006) BD ( 1)Fe 1 - C 2 ( 27.20%) 0.5215*Fe 1 s( 25.16%)p 2.21( 55.68%)d 0.76( 19.15%) f 0.00( 0.02%)g 0.00( 0.00%) -0.0000 -0.0000 -0.0080 0.5014 0.0105 0.0009 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0004 0.6907 0.0075 0.0004 0.0000 0.0053 0.2820 -0.0017 0.0087 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.3358 0.0197 -0.0062 0.0064 -0.2746 -0.0277 -0.0015 -0.0061 -0.0404 -0.0196 -0.0029 -0.0025 -0.0061 -0.0001 -0.0000 0.0000 -0.0055 -0.0002 -0.0042 -0.0006 -0.0000 0.0000 -0.0000 0.0000 -0.0080 -0.0009 0.0006 -0.0000 -0.0004 0.0002 0.0000 0.0000 -0.0002 0.0011 -0.0000 ( 72.80%) 0.8533* C 2 s( 67.30%)p 0.49( 32.67%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0002 0.8187 0.0525 -0.0018 -0.0002 0.0000 0.0000 0.0000 -0.5706 0.0229 0.0115 -0.0200 0.0009 0.0025 0.0000 0.0000 0.0000 0.0000 -0.0021 0.0030 0.0024 -0.0097 -0.0003 -0.0070 0.0026 0.0000 0.0079 0.0031 0.0000 0.0000 0.0100 2. (1.95006) BD ( 1)Fe 1 - C 4 ( 27.20%) 0.5215*Fe 1 s( 25.16%)p 2.21( 55.68%)d 0.76( 19.15%) f 0.00( 0.02%)g 0.00( 0.00%) -0.0000 -0.0000 -0.0080 0.5014 0.0105 0.0009 -0.0000 -0.0003 -0.5982 -0.0065 -0.0003 -0.0000 -0.0002 -0.3454 -0.0037 -0.0002 0.0000 0.0053 0.2820 -0.0017 0.0087 0.2378 0.0240 0.0013 0.0053 -0.2908 -0.0171 0.0054 -0.0055 -0.1679 -0.0099 0.0031 -0.0032 0.1373 0.0139 0.0007 0.0031 -0.0404 -0.0196 -0.0029 -0.0025 -0.0061 -0.0001 0.0048 0.0001 0.0028 0.0001 0.0021 0.0003 0.0037 0.0005 0.0000 0.0000 -0.0080 -0.0009 0.0006 0.0003 0.0002 -0.0001 -0.0002 0.0000 -0.0002 -0.0005 0.0009 ( 72.80%) 0.8533* C 4 s( 67.30%)p 0.49( 32.67%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0002 0.8187 0.0525 -0.0018 -0.0002 0.4942 -0.0199 -0.0100 0.2853 -0.0115 -0.0058 -0.0200 0.0009 0.0025 -0.0021 0.0084 0.0018 -0.0026 0.0010 -0.0015 -0.0012 0.0048 -0.0003 -0.0070 0.0026 -0.0068 -0.0039 -0.0015 -0.0027 -0.0000 0.0100 3. (1.82178) BD ( 1)Fe 1 - C 5 ( 28.59%) 0.5347*Fe 1 s( 24.49%)p 2.98( 73.01%)d 0.10( 2.49%) f 0.00( 0.01%)g 0.00( 0.00%) 0.0000 0.0001 0.0041 0.4938 -0.0315 -0.0026 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0085 -0.8543 0.0106 0.0104 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.1573 0.0086 -0.0108 0.0019 -0.0074 -0.0044 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0069 0.0016 0.0013 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0007 -0.0000 -0.0000 ( 71.41%) 0.8451* C 5 s( 80.55%)p 0.24( 19.44%)d 0.00( 0.01%) f 0.00( 0.00%) 0.0025 0.8974 -0.0119 -0.0008 -0.0003 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.4383 0.0477 0.0063 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0052 0.0059 0.0059 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0010 4. (1.63806) BD ( 2)Fe 1 - C 5 ( 44.89%) 0.6700*Fe 1 s( 0.00%)p 1.00( 27.88%)d 2.59( 72.08%) f 0.00( 0.04%)g 0.00( 0.00%) -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0070 0.5276 0.0196 0.0004 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.4464 0.0251 0.0073 0.0005 -0.7205 0.0288 -0.0302 0.0012 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0202 -0.0003 0.0000 0.0000 -0.0000 0.0000 0.0041 -0.0012 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0032 -0.0000 0.0000 0.0006 -0.0000 0.0000 0.0000 -0.0003 ( 55.11%) 0.7424* C 5 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.01%) f 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0203 -0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0034 -0.0001 0.0098 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0318 0.0000 0.0000 -0.0001 0.0000 0.0000 5. (1.63806) BD ( 3)Fe 1 - C 5 ( 44.89%) 0.6700*Fe 1 s( 0.00%)p 1.00( 27.88%)d 2.59( 72.08%) f 0.00( 0.04%)g 0.00( 0.00%) -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0070 0.5276 0.0196 0.0004 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.7205 0.0288 -0.0302 0.0012 0.4464 0.0251 0.0073 0.0005 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0202 -0.0003 0.0041 -0.0012 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0032 0.0006 -0.0000 -0.0000 0.0000 0.0003 0.0000 ( 55.11%) 0.7424* C 5 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.01%) f 0.00( 0.10%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0203 -0.0066 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0098 -0.0020 0.0034 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0318 -0.0001 0.0000 0.0000 -0.0000 6. (1.95006) BD ( 1)Fe 1 - C 6 ( 27.20%) 0.5215*Fe 1 s( 25.16%)p 2.21( 55.68%)d 0.76( 19.15%) f 0.00( 0.02%)g 0.00( 0.00%) -0.0000 -0.0000 -0.0080 0.5014 0.0105 0.0009 0.0000 0.0003 0.5982 0.0065 0.0003 -0.0000 -0.0002 -0.3454 -0.0037 -0.0002 0.0000 0.0053 0.2820 -0.0017 0.0087 -0.2378 -0.0240 -0.0013 -0.0053 0.2908 0.0171 -0.0054 0.0055 -0.1679 -0.0099 0.0031 -0.0032 0.1373 0.0139 0.0007 0.0031 -0.0404 -0.0196 -0.0029 -0.0025 -0.0061 -0.0001 -0.0048 -0.0001 0.0028 0.0001 0.0021 0.0003 -0.0037 -0.0005 -0.0000 -0.0000 -0.0080 -0.0009 0.0006 -0.0003 0.0002 -0.0001 0.0002 -0.0000 -0.0002 -0.0005 -0.0009 ( 72.80%) 0.8533* C 6 s( 67.30%)p 0.49( 32.67%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0002 0.8187 0.0525 -0.0018 -0.0002 -0.4942 0.0199 0.0100 0.2853 -0.0115 -0.0058 -0.0200 0.0009 0.0025 0.0021 -0.0084 -0.0018 0.0026 0.0010 -0.0015 -0.0012 0.0048 -0.0003 -0.0070 0.0026 0.0068 -0.0039 -0.0015 0.0027 0.0000 0.0100 7. (1.99801) BD ( 1) C 2 - O 3 ( 29.14%) 0.5398* C 2 s( 31.12%)p 2.21( 68.76%)d 0.00( 0.11%) f 0.00( 0.02%) -0.0001 0.5281 -0.1795 0.0046 0.0009 0.0000 0.0000 0.0000 0.7290 0.0556 0.0030 0.3910 0.0090 0.0063 0.0000 0.0000 0.0000 0.0000 0.0200 -0.0014 -0.0197 0.0123 -0.0100 0.0056 -0.0016 0.0000 -0.0078 -0.0017 0.0000 0.0000 -0.0111 ( 70.86%) 0.8418* O 3 s( 45.50%)p 1.18( 53.76%)d 0.02( 0.71%) f 0.00( 0.02%) 0.0000 0.6745 -0.0042 0.0016 0.0004 0.0000 0.0000 0.0000 -0.6996 0.0112 0.0050 0.2192 0.0004 0.0011 0.0000 0.0000 0.0000 0.0000 -0.0035 0.0006 -0.0718 -0.0017 -0.0437 -0.0009 0.0000 0.0000 0.0101 -0.0000 0.0000 0.0000 0.0121 8. (1.99609) BD ( 2) C 2 - O 3 ( 25.13%) 0.5013* C 2 s( 4.54%)p20.97( 95.25%)d 0.05( 0.21%) f 0.00( 0.00%) 0.0002 -0.2093 0.0400 -0.0003 -0.0003 0.0000 0.0000 0.0000 -0.3297 -0.0242 -0.0012 0.9182 0.0025 0.0070 0.0000 0.0000 0.0000 0.0000 0.0422 0.0016 0.0123 -0.0017 0.0116 -0.0011 0.0033 0.0000 0.0009 0.0046 0.0000 0.0000 0.0013 ( 74.87%) 0.8653* O 3 s( 4.20%)p22.66( 95.21%)d 0.13( 0.56%) f 0.01( 0.03%) -0.0000 -0.2050 0.0004 0.0002 -0.0002 0.0000 0.0000 0.0000 0.1054 -0.0031 -0.0023 0.9700 -0.0033 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0736 0.0007 0.0138 0.0008 -0.0027 0.0006 -0.0095 0.0000 0.0028 -0.0125 0.0000 0.0000 -0.0017 9. (1.99695) BD ( 3) C 2 - O 3 ( 25.11%) 0.5011* C 2 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) f 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 0.0029 0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0466 0.0024 0.0035 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0011 0.0000 0.0000 -0.0001 0.0055 0.0000 ( 74.89%) 0.8654* O 3 s( 0.00%)p 1.00( 99.42%)d 0.01( 0.55%) f 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9971 -0.0031 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0735 0.0009 -0.0096 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0038 0.0000 0.0000 0.0033 -0.0153 0.0000 10. (1.99801) BD ( 1) C 4 - O 7 ( 29.14%) 0.5398* C 4 s( 31.12%)p 2.21( 68.76%)d 0.00( 0.11%) f 0.00( 0.02%) -0.0001 0.5281 -0.1795 0.0046 0.0009 -0.6314 -0.0481 -0.0026 -0.3645 -0.0278 -0.0015 0.3910 0.0090 0.0063 0.0171 -0.0107 -0.0173 0.0012 -0.0100 0.0007 0.0099 -0.0062 -0.0100 0.0056 -0.0016 0.0067 0.0039 0.0009 0.0015 0.0000 -0.0111 ( 70.86%) 0.8418* O 7 s( 45.50%)p 1.18( 53.76%)d 0.02( 0.71%) f 0.00( 0.02%) 0.0000 0.6745 -0.0042 0.0016 0.0004 0.6059 -0.0097 -0.0043 0.3498 -0.0056 -0.0025 0.2192 0.0004 0.0011 0.0622 0.0015 0.0031 -0.0006 0.0018 -0.0003 0.0359 0.0009 -0.0437 -0.0009 0.0000 -0.0088 -0.0051 0.0000 0.0000 -0.0000 0.0121 11. (1.99609) BD ( 2) C 4 - O 7 ( 25.13%) 0.5013* C 4 s( 4.54%)p20.97( 95.25%)d 0.05( 0.21%) f 0.00( 0.00%) 0.0002 -0.2093 0.0400 -0.0003 -0.0003 0.2856 0.0209 0.0011 0.1649 0.0121 0.0006 0.9182 0.0025 0.0070 -0.0106 0.0014 -0.0365 -0.0014 -0.0211 -0.0008 -0.0061 0.0008 0.0116 -0.0011 0.0033 -0.0008 -0.0004 -0.0023 -0.0040 -0.0000 0.0013 ( 74.87%) 0.8653* O 7 s( 4.20%)p22.66( 95.21%)d 0.13( 0.56%) f 0.01( 0.03%) -0.0000 -0.2050 0.0004 0.0002 -0.0002 -0.0913 0.0027 0.0020 -0.0527 0.0015 0.0011 0.9700 -0.0033 -0.0008 -0.0120 -0.0007 0.0638 -0.0006 0.0368 -0.0004 -0.0069 -0.0004 -0.0027 0.0006 -0.0095 -0.0024 -0.0014 0.0062 0.0108 0.0000 -0.0017 12. (1.99695) BD ( 3) C 4 - O 7 ( 25.11%) 0.5011* C 4 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) f 0.00( 0.00%) 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.4994 -0.0015 -0.0043 0.8650 0.0026 0.0075 0.0000 0.0000 0.0000 -0.0233 -0.0012 -0.0017 0.0007 0.0030 -0.0013 0.0403 0.0021 0.0000 0.0000 0.0000 -0.0006 0.0010 -0.0000 0.0000 0.0055 0.0000 ( 74.89%) 0.8654* O 7 s( 0.00%)p 1.00( 99.42%)d 0.01( 0.55%) f 0.00( 0.03%) 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.4986 0.0016 0.0002 0.8635 -0.0027 -0.0003 0.0000 -0.0000 -0.0000 0.0367 -0.0005 0.0048 -0.0001 -0.0083 0.0001 -0.0636 0.0008 0.0000 0.0000 -0.0000 0.0019 -0.0033 0.0029 -0.0017 -0.0153 -0.0000 13. (1.98773) BD ( 1) C 5 - N 9 ( 29.37%) 0.5419* C 5 s( 19.60%)p 4.10( 80.31%)d 0.00( 0.08%) f 0.00( 0.01%) -0.0009 0.4382 0.0630 0.0053 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8959 0.0041 -0.0222 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0284 -0.0030 -0.0085 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0003 ( 70.63%) 0.8404* N 9 s( 57.73%)p 0.73( 42.24%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0000 0.7597 0.0117 -0.0042 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6498 0.0003 -0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0149 0.0029 0.0124 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 14. (1.99801) BD ( 1) C 6 - O 8 ( 29.14%) 0.5398* C 6 s( 31.12%)p 2.21( 68.76%)d 0.00( 0.11%) f 0.00( 0.02%) -0.0001 0.5281 -0.1795 0.0046 0.0009 0.6314 0.0481 0.0026 -0.3645 -0.0278 -0.0015 0.3910 0.0090 0.0063 -0.0171 0.0107 0.0173 -0.0012 -0.0100 0.0007 0.0099 -0.0062 -0.0100 0.0056 -0.0016 -0.0067 0.0039 0.0009 -0.0015 0.0000 -0.0111 ( 70.86%) 0.8418* O 8 s( 45.50%)p 1.18( 53.76%)d 0.02( 0.71%) f 0.00( 0.02%) 0.0000 0.6745 -0.0042 0.0016 0.0004 -0.6059 0.0097 0.0043 0.3498 -0.0056 -0.0025 0.2192 0.0004 0.0011 -0.0622 -0.0015 -0.0031 0.0006 0.0018 -0.0003 0.0359 0.0009 -0.0437 -0.0009 0.0000 0.0088 -0.0051 0.0000 -0.0000 -0.0000 0.0121 15. (1.99609) BD ( 2) C 6 - O 8 ( 25.13%) 0.5013* C 6 s( 4.54%)p20.97( 95.25%)d 0.05( 0.21%) f 0.00( 0.00%) 0.0002 -0.2093 0.0400 -0.0003 -0.0003 -0.2856 -0.0209 -0.0011 0.1649 0.0121 0.0006 0.9182 0.0025 0.0070 0.0106 -0.0014 0.0365 0.0014 -0.0211 -0.0008 -0.0061 0.0008 0.0116 -0.0011 0.0033 0.0008 -0.0004 -0.0023 0.0040 -0.0000 0.0013 ( 74.87%) 0.8653* O 8 s( 4.20%)p22.66( 95.21%)d 0.13( 0.56%) f 0.01( 0.03%) -0.0000 -0.2050 0.0004 0.0002 -0.0002 0.0913 -0.0027 -0.0020 -0.0527 0.0015 0.0011 0.9700 -0.0033 -0.0008 0.0120 0.0007 -0.0638 0.0006 0.0368 -0.0004 -0.0069 -0.0004 -0.0027 0.0006 -0.0095 0.0024 -0.0014 0.0062 -0.0108 0.0000 -0.0017 16. (1.99695) BD ( 3) C 6 - O 8 ( 25.11%) 0.5011* C 6 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) f 0.00( 0.00%) 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.4994 0.0015 0.0043 0.8650 0.0026 0.0075 -0.0000 -0.0000 -0.0000 0.0233 0.0012 0.0017 -0.0007 0.0030 -0.0013 0.0403 0.0021 -0.0000 0.0000 0.0000 0.0006 0.0010 -0.0000 -0.0000 -0.0055 0.0000 ( 74.89%) 0.8654* O 8 s( 0.00%)p 1.00( 99.42%)d 0.01( 0.55%) f 0.00( 0.03%) 0.0000 0.0000 -0.0000 0.0000 0.0000 0.4986 -0.0016 -0.0002 0.8635 -0.0027 -0.0003 -0.0000 0.0000 0.0000 -0.0367 0.0005 -0.0048 0.0001 -0.0083 0.0001 -0.0636 0.0008 0.0000 -0.0000 0.0000 -0.0019 -0.0033 0.0029 0.0017 0.0153 0.0000 17. (1.99446) BD ( 1) N 9 - N 10 ( 59.31%) 0.7702* N 9 s( 42.28%)p 1.36( 57.66%)d 0.00( 0.03%) f 0.00( 0.03%) 0.0001 -0.6496 0.0279 -0.0039 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7589 -0.0248 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0163 -0.0089 0.0183 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 40.69%) 0.6379* N 10 s( 17.57%)p 4.68( 82.28%)d 0.01( 0.14%) f 0.00( 0.01%) -0.0000 -0.4167 0.0450 0.0005 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9069 0.0179 -0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0350 -0.0147 -0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.97444) BD ( 2) N 9 - N 10 ( 54.54%) 0.7385* N 9 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.08%) f 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 0.0176 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0288 0.0037 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0202 -0.0000 0.0000 0.0000 0.0000 ( 45.46%) 0.6742* N 10 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.28%) f 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0137 -0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0528 -0.0033 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0085 -0.0000 0.0000 0.0000 0.0000 19. (1.97444) BD ( 3) N 9 - N 10 ( 54.54%) 0.7385* N 9 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.08%) f 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 0.0176 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0288 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0202 0.0000 0.0000 -0.0000 0.0000 0.0000 ( 45.46%) 0.6742* N 10 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.28%) f 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0137 -0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0528 -0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0085 0.0000 0.0000 -0.0000 0.0000 0.0000 20. (2.00000) CR ( 1)Fe 1 s(100.00%) 1.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 21. (1.99999) CR ( 2)Fe 1 s(100.00%)p 0.00( 0.00%) -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 22. (1.97297) CR ( 3)Fe 1 s( 99.98%)p 0.00( 0.01%)d 0.00( 0.01%) f 0.00( 0.00%) -0.0000 -0.0000 0.9998 0.0098 0.0005 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0001 0.0122 -0.0004 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0094 -0.0006 -0.0001 -0.0001 -0.0002 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 23. (2.00000) CR ( 4)Fe 1 s( 0.00%)p 1.00(100.00%) -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 24. (1.99595) CR ( 5)Fe 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 -0.0041 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0040 -0.0002 -0.0000 0.0000 0.0042 -0.0002 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 25. (2.00000) CR ( 6)Fe 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 26. (1.99595) CR ( 7)Fe 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0041 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0042 -0.0002 0.0002 -0.0000 -0.0040 -0.0002 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 27. (2.00000) CR ( 8)Fe 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.0000 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 28. (1.98592) CR ( 9)Fe 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) f 0.00( 0.00%) -0.0000 -0.0000 -0.0001 0.0036 0.0006 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.9999 0.0135 -0.0004 0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0083 -0.0005 -0.0000 -0.0000 -0.0002 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 29. (1.99936) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0000 -0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 30. (1.99975) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 31. (1.99936) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0002 -0.0000 0.0000 -0.0001 -0.0000 0.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 32. (1.99763) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0019 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0019 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 33. (1.99936) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 0.0000 0.0000 0.0002 0.0000 -0.0000 -0.0001 -0.0000 0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 34. (1.99975) CR ( 1) O 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0000 -0.0003 -0.0000 -0.0000 -0.0002 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 35. (1.99975) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0000 0.0003 0.0000 0.0000 -0.0002 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 36. (1.99962) CR ( 1) N 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 37. (1.99982) CR ( 1) N 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 38. (1.89567) LP ( 1)Fe 1 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) f 0.01( 0.00%)g 0.00( 0.00%) 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0012 0.0596 -0.0153 -0.0008 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.8284 0.0070 -0.0024 -0.0041 0.5564 -0.0140 -0.0074 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0046 0.0007 -0.0000 0.0000 -0.0000 0.0000 0.0004 0.0002 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0018 0.0000 0.0000 0.0002 -0.0000 0.0000 0.0000 -0.0002 39. (1.89567) LP ( 2)Fe 1 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) f 0.01( 0.00%)g 0.00( 0.00%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0012 0.0596 -0.0153 -0.0008 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.5564 -0.0140 -0.0074 -0.0005 0.8284 0.0070 -0.0024 -0.0041 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0046 0.0007 0.0004 0.0002 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0018 0.0002 -0.0000 -0.0000 0.0000 0.0002 0.0000 40. (1.77557) LP ( 3)Fe 1 s( 0.06%)p49.46( 2.98%)d99.99( 96.94%) f 0.29( 0.02%)g 0.01( 0.00%) 0.0000 0.0001 0.0112 0.0176 -0.0129 0.0016 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0105 -0.1702 0.0265 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.9845 0.0123 0.0090 -0.0011 0.0114 0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0063 0.0012 -0.0020 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 41. (1.97966) LP ( 1) O 3 s( 50.17%)p 0.99( 49.66%)d 0.00( 0.17%) f 0.00( 0.00%) -0.0005 0.7083 0.0039 -0.0010 -0.0003 0.0000 0.0000 0.0000 0.7009 0.0083 0.0050 0.0725 0.0007 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0078 -0.0002 0.0353 0.0002 0.0197 0.0001 -0.0010 0.0000 -0.0034 -0.0012 0.0000 0.0000 -0.0045 42. (1.97966) LP ( 1) O 7 s( 50.17%)p 0.99( 49.66%)d 0.00( 0.17%) f 0.00( 0.00%) -0.0005 0.7083 0.0039 -0.0010 -0.0003 -0.6070 -0.0072 -0.0043 -0.3504 -0.0042 -0.0025 0.0725 0.0007 0.0006 -0.0306 -0.0002 0.0068 0.0002 0.0039 0.0001 -0.0176 -0.0001 0.0197 0.0001 -0.0010 0.0029 0.0017 0.0006 0.0011 -0.0000 -0.0045 43. (1.97966) LP ( 1) O 8 s( 50.17%)p 0.99( 49.66%)d 0.00( 0.17%) f 0.00( 0.00%) -0.0005 0.7083 0.0039 -0.0010 -0.0003 0.6070 0.0072 0.0043 -0.3504 -0.0042 -0.0025 0.0725 0.0007 0.0006 0.0306 0.0002 -0.0068 -0.0002 0.0039 0.0001 -0.0176 -0.0001 0.0197 0.0001 -0.0010 -0.0029 0.0017 0.0006 -0.0011 0.0000 -0.0045 44. (1.97533) LP ( 1) N 10 s( 82.59%)p 0.21( 17.40%)d 0.00( 0.01%) f 0.00( 0.00%) -0.0004 0.9088 0.0093 0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4170 -0.0106 -0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0083 -0.0011 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 45. (0.00211) RY*( 1)Fe 1 s( 0.00%)p 1.00( 1.15%)d86.13( 98.80%) f 0.04( 0.05%)g 0.01( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0093 -0.0972 -0.0440 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0176 0.7422 0.0654 -0.1033 0.0306 0.6430 0.0114 -0.0862 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0183 -0.0033 0.0000 0.0000 0.0000 0.0000 0.0126 0.0005 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0080 0.0000 -0.0000 0.0003 0.0000 -0.0000 -0.0000 0.0013 46. (0.00211) RY*( 2)Fe 1 s( 0.00%)p 1.00( 1.15%)d86.13( 98.80%) f 0.04( 0.05%)g 0.01( 0.01%) 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0093 -0.0972 -0.0440 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0306 0.6430 0.0114 -0.0862 -0.0176 0.7422 0.0654 -0.1033 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0183 -0.0033 0.0126 0.0005 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0080 0.0003 -0.0000 0.0000 -0.0000 -0.0013 0.0000 47. (0.00107) RY*( 3)Fe 1 s( 10.17%)p 2.52( 25.62%)d 6.29( 64.01%) f 0.02( 0.18%)g 0.00( 0.02%) 0.0000 -0.0000 -0.0000 -0.0191 -0.0926 0.3046 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.4869 0.1359 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0152 -0.7723 0.2085 0.0035 -0.0260 0.0203 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0274 0.0033 0.0107 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0064 0.0000 0.0000 48. (0.00068) RY*( 4)Fe 1 s( 0.00%)p 1.00( 0.79%)d99.99( 98.32%) f 1.11( 0.88%)g 0.02( 0.02%) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0336 -0.0342 0.0746 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0247 -0.6544 0.0750 -0.0054 -0.0071 0.7384 0.0393 -0.0433 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0877 -0.0126 0.0000 -0.0000 0.0000 -0.0000 -0.0117 0.0280 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0116 0.0000 -0.0000 -0.0018 0.0000 -0.0000 -0.0000 -0.0054 49. (0.00068) RY*( 5)Fe 1 s( 0.00%)p 1.00( 0.79%)d99.99( 98.32%) f 1.11( 0.88%)g 0.02( 0.02%) 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0336 -0.0342 0.0746 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0071 0.7384 0.0393 -0.0433 0.0247 -0.6544 0.0750 -0.0054 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0877 -0.0126 -0.0117 0.0280 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0116 -0.0018 0.0000 0.0000 -0.0000 0.0054 -0.0000 50. (0.00036) RY*( 6)Fe 1 s( 56.40%)p 0.16( 8.95%)d 0.33( 18.39%) f 0.28( 16.01%)g 0.00( 0.24%) 0.0000 -0.0000 -0.0000 -0.0204 0.7284 -0.1815 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0314 0.2971 0.0164 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0056 -0.3763 -0.1981 0.0550 -0.3201 -0.0463 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.2355 0.0088 0.0494 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0014 0.0000 0.0000 51. (0.00017) RY*( 7)Fe 1 s( 41.57%)p 0.56( 23.09%)d 0.75( 31.34%) f 0.09( 3.91%)g 0.00( 0.08%) 0.0000 -0.0000 -0.0000 0.0061 0.5373 0.3563 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0172 -0.2757 0.3932 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0003 0.3943 0.2851 -0.2770 0.1622 0.0486 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.1010 0.0163 -0.0277 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0030 0.0000 0.0000 52. (0.00009) RY*( 8)Fe 1 s( 33.27%)p 0.49( 16.35%)d 0.84( 27.88%) f 0.66( 22.10%)g 0.01( 0.41%) 53. (0.00008) RY*( 9)Fe 1 s( 0.00%)p 1.00( 28.03%)d 2.36( 66.12%) f 0.21( 5.81%)g 0.00( 0.05%) 54. (0.00008) RY*(10)Fe 1 s( 0.00%)p 1.00( 28.03%)d 2.36( 66.12%) f 0.21( 5.81%)g 0.00( 0.05%) 55. (0.00006) RY*(11)Fe 1 s( 22.61%)p 2.00( 45.29%)d 0.40( 8.95%) f 1.00( 22.58%)g 0.03( 0.57%) 56. (0.00004) RY*(12)Fe 1 s( 0.00%)p 1.00( 69.93%)d 0.39( 27.17%) f 0.04( 2.78%)g 0.00( 0.12%) 57. (0.00004) RY*(13)Fe 1 s( 0.00%)p 1.00( 69.93%)d 0.39( 27.17%) f 0.04( 2.78%)g 0.00( 0.12%) 58. (0.00004) RY*(14)Fe 1 s( 11.29%)p 4.33( 48.83%)d 1.54( 17.41%) f 1.88( 21.20%)g 0.11( 1.27%) 59. (0.00002) RY*(15)Fe 1 s( 0.00%)p 1.00( 16.78%)d 0.07( 1.11%) f 4.64( 77.82%)g 0.25( 4.28%) 60. (0.00002) RY*(16)Fe 1 s( 0.00%)p 1.00( 16.78%)d 0.07( 1.11%) f 4.64( 77.82%)g 0.25( 4.28%) 61. (0.00000) RY*(17)Fe 1 s( 0.00%)p 1.00( 7.92%)d11.18( 88.54%) f 0.45( 3.54%)g 0.00( 0.00%) 62. (0.00000) RY*(18)Fe 1 s( 0.00%)p 1.00( 3.76%)d25.42( 95.60%) f 0.17( 0.63%)g 0.00( 0.01%) 63. (0.00000) RY*(19)Fe 1 s( 0.00%)p 1.00( 5.03%)d18.82( 94.72%) f 0.05( 0.24%)g 0.00( 0.01%) 64. (0.00000) RY*(20)Fe 1 s( 0.00%)p 1.00( 11.15%)d 7.77( 86.68%) f 0.19( 2.07%)g 0.01( 0.10%) 65. (0.00000) RY*(21)Fe 1 s( 0.00%)p 1.00( 62.66%)d 0.50( 31.59%) f 0.09( 5.75%)g 0.00( 0.00%) 66. (0.00000) RY*(22)Fe 1 s( 15.77%)p 0.20( 3.18%)d 3.48( 54.91%) f 1.66( 26.14%)g 0.00( 0.00%) 67. (0.00000) RY*(23)Fe 1 s( 4.51%)p 4.79( 21.61%)d15.53( 70.05%) f 0.85( 3.83%)g 0.00( 0.00%) 68. (0.00000) RY*(24)Fe 1 s( 0.00%)p 1.00( 4.22%)d21.87( 92.33%) f 0.82( 3.45%)g 0.00( 0.00%) 69. (0.00000) RY*(25)Fe 1 s( 0.05%)p 5.41( 0.25%)d 4.43( 0.21%) f99.99( 99.49%)g 0.02( 0.00%) 70. (0.00000) RY*(26)Fe 1 s( 0.00%)p 1.00( 0.18%)d 7.19( 1.27%) f99.99( 98.56%)g 0.01( 0.00%) 71. (0.00000) RY*(27)Fe 1 s( 0.00%)p 1.00( 0.21%)d 0.19( 0.04%) f99.99( 99.72%)g 0.12( 0.03%) 72. (0.00000) RY*(28)Fe 1 s( 0.00%)p 1.00( 0.22%)d 5.28( 1.19%) f99.99( 98.58%)g 0.02( 0.00%) 73. (0.00000) RY*(29)Fe 1 s( 0.00%)p 1.00( 0.21%)d 0.19( 0.04%) f99.99( 99.72%)g 0.12( 0.03%) 74. (0.00000) RY*(30)Fe 1 s( 0.00%)p 1.00( 26.77%)d 2.50( 66.99%) f 0.22( 5.77%)g 0.02( 0.47%) 75. (0.00000) RY*(31)Fe 1 s( 0.00%)p 1.00( 0.26%)d 1.72( 0.44%) f99.99( 99.30%)g 0.00( 0.00%) 76. (0.00000) RY*(32)Fe 1 s( 0.00%)p 1.00( 42.49%)d 1.32( 56.05%) f 0.03( 1.43%)g 0.00( 0.03%) 77. (0.00000) RY*(33)Fe 1 s( 0.00%)p 1.00( 0.29%)d 2.33( 0.67%) f99.99( 99.04%)g 0.00( 0.00%) 78. (0.00000) RY*(34)Fe 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 79. (0.00000) RY*(35)Fe 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 80. (0.00000) RY*(36)Fe 1 s( 3.80%)p 1.36( 5.16%)d 1.46( 5.55%) f22.52( 85.49%)g 0.00( 0.00%) 81. (0.00000) RY*(37)Fe 1 s( 0.37%)p 4.05( 1.49%)d 2.04( 0.75%) f99.99( 97.38%)g 0.00( 0.00%) 82. (0.00000) RY*(38)Fe 1 s( 0.12%)p 0.82( 0.10%)d 3.65( 0.46%) f12.73( 1.59%)g99.99( 97.73%) 83. (0.00000) RY*(39)Fe 1 s( 0.00%)p 1.00( 0.75%)d 0.22( 0.17%) f 4.28( 3.21%)g99.99( 95.87%) 84. (0.00000) RY*(40)Fe 1 s( 0.00%)p 1.00( 0.32%)d 1.15( 0.37%) f12.10( 3.85%)g99.99( 95.47%) 85. (0.00000) RY*(41)Fe 1 s( 0.00%)p 1.00( 0.04%)d 0.12( 0.01%) f 0.73( 0.03%)g99.99( 99.92%) 86. (0.00000) RY*(42)Fe 1 s( 0.00%)p 1.00( 0.04%)d 0.11( 0.01%) f 0.74( 0.03%)g99.99( 99.92%) 87. (0.00000) RY*(43)Fe 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 0.00( 0.00%)g 1.00(100.00%) 88. (0.00000) RY*(44)Fe 1 s( 0.07%)p 2.77( 0.20%)d 0.40( 0.03%) f 0.22( 0.02%)g99.99( 99.68%) 89. (0.00000) RY*(45)Fe 1 s( 0.00%)p 1.00( 0.23%)d 0.08( 0.02%) f 0.67( 0.15%)g99.99( 99.60%) 90. (0.00000) RY*(46)Fe 1 s( 0.00%)p 1.00( 0.23%)d 0.08( 0.02%) f 0.65( 0.15%)g99.99( 99.60%) 91. (0.01982) RY*( 1) C 2 s( 63.91%)p 0.55( 35.10%)d 0.01( 0.85%) f 0.00( 0.14%) 0.0000 0.0806 0.7947 0.0303 0.0089 0.0000 0.0000 0.0000 0.1672 -0.5611 0.0337 0.0326 -0.0777 -0.0083 0.0000 0.0000 0.0000 0.0000 -0.0762 -0.0012 0.0199 -0.0401 -0.0033 -0.0254 -0.0139 0.0000 0.0210 -0.0202 0.0000 0.0000 0.0190 92. (0.00664) RY*( 2) C 2 s( 28.86%)p 2.31( 66.77%)d 0.11( 3.29%) f 0.04( 1.09%) 0.0000 -0.0092 0.5358 0.0347 -0.0145 0.0000 0.0000 0.0000 0.0672 0.8134 -0.0043 0.0279 -0.0253 -0.0048 0.0000 0.0000 0.0000 0.0000 -0.1717 -0.0125 0.0452 -0.0325 0.0112 0.0007 -0.0594 0.0000 -0.0212 -0.0730 0.0000 0.0000 -0.0394 93. (0.00389) RY*( 3) C 2 s( 1.32%)p70.93( 93.88%)d 3.18( 4.21%) f 0.45( 0.59%) 0.0000 0.0018 0.1114 0.0285 0.0003 0.0000 0.0000 0.0000 0.0138 -0.0003 0.0431 -0.0106 0.9673 -0.0319 0.0000 0.0000 0.0000 0.0000 0.1816 0.0862 0.0103 0.0372 -0.0085 0.0098 0.0367 0.0000 -0.0377 0.0456 0.0000 0.0000 -0.0328 94. (0.00119) RY*( 4) C 2 s( 0.00%)p 1.00( 72.01%)d 0.33( 23.47%) f 0.06( 4.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0229 0.8309 -0.1708 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4810 -0.0222 -0.0458 0.0276 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0492 0.0000 0.0000 0.0448 -0.2019 0.0000 95. (0.00074) RY*( 5) C 2 s( 1.79%)p 4.51( 8.06%)d43.69( 78.02%) f 6.80( 12.14%) 0.0000 0.0087 0.1294 0.0207 0.0249 0.0000 0.0000 0.0000 0.0220 0.0801 -0.0075 -0.0369 -0.1934 0.1867 0.0000 0.0000 0.0000 0.0000 0.7743 0.1347 0.1045 -0.0127 0.3399 0.1893 0.1189 0.0000 -0.2307 0.2103 0.0000 0.0000 -0.0987 96. (0.00071) RY*( 6) C 2 s( 0.00%)p 1.00( 32.72%)d 1.79( 58.69%) f 0.26( 8.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0387 0.5363 0.1952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7070 0.1470 0.2123 0.1428 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0624 0.0000 0.0000 -0.0692 0.2779 0.0000 97. (0.00005) RY*( 7) C 2 s( 4.47%)p 5.85( 26.13%)d14.50( 64.74%) f 1.04( 4.66%) 98. (0.00001) RY*( 8) C 2 s( 0.00%)p 1.00( 0.96%)d98.16( 94.65%) f 4.55( 4.39%) 99. (0.00001) RY*( 9) C 2 s( 0.13%)p99.99( 93.19%)d51.86( 6.64%) f 0.36( 0.05%) 100. (0.00001) RY*(10) C 2 s( 0.00%)p 1.00( 92.04%)d 0.09( 7.92%) f 0.00( 0.04%) 101. (0.00002) RY*(11) C 2 s( 88.91%)p 0.00( 0.24%)d 0.03( 2.83%) f 0.09( 8.02%) 102. (0.00001) RY*(12) C 2 s( 7.89%)p 8.55( 67.45%)d 3.12( 24.61%) f 0.01( 0.05%) 103. (0.00001) RY*(13) C 2 s( 0.00%)p 1.00( 1.08%)d91.22( 98.80%) f 0.11( 0.12%) 104. (0.00001) RY*(14) C 2 s( 0.81%)p 0.71( 0.57%)d99.99( 98.59%) f 0.04( 0.03%) 105. (0.00000) RY*(15) C 2 s( 1.54%)p 0.31( 0.48%)d63.15( 97.44%) f 0.35( 0.53%) 106. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 0.53%)d99.99( 99.24%) f 0.43( 0.23%) 107. (0.00001) RY*(17) C 2 s( 0.05%)p20.49( 1.05%)d99.99( 98.88%) f 0.33( 0.02%) 108. (0.00001) RY*(18) C 2 s( 2.25%)p 3.43( 7.72%)d39.95( 90.00%) f 0.01( 0.03%) 109. (0.00000) RY*(19) C 2 s( 85.44%)p 0.01( 0.82%)d 0.16( 13.47%) f 0.00( 0.27%) 110. (0.00000) RY*(20) C 2 s( 2.09%)p 0.16( 0.34%)d 1.09( 2.27%) f45.56( 95.29%) 111. (0.00000) RY*(21) C 2 s( 0.00%)p 1.00( 0.11%)d29.81( 3.22%) f99.99( 96.67%) 112. (0.00000) RY*(22) C 2 s( 0.45%)p 1.33( 0.60%)d13.93( 6.24%) f99.99( 92.72%) 113. (0.00000) RY*(23) C 2 s( 0.72%)p 0.68( 0.49%)d 7.84( 5.63%) f99.99( 93.17%) 114. (0.00000) RY*(24) C 2 s( 0.00%)p 1.00( 0.03%)d48.18( 1.47%) f99.99( 98.50%) 115. (0.00000) RY*(25) C 2 s( 0.00%)p 1.00( 0.73%)d16.89( 12.33%) f99.99( 86.94%) 116. (0.00000) RY*(26) C 2 s( 6.43%)p 0.07( 0.45%)d 0.30( 1.95%) f14.17( 91.16%) 117. (0.00175) RY*( 1) O 3 s( 65.85%)p 0.33( 21.53%)d 0.19( 12.58%) f 0.00( 0.04%) 0.0000 0.0090 0.8113 0.0134 0.0030 0.0000 0.0000 0.0000 -0.0345 0.0829 0.1863 -0.0103 -0.4103 0.0637 0.0000 0.0000 0.0000 0.0000 -0.1472 -0.0498 0.2934 -0.0076 0.1245 -0.0053 0.0020 0.0000 -0.0109 0.0015 0.0000 0.0000 -0.0177 118. (0.00103) RY*( 2) O 3 s( 12.55%)p 6.45( 80.98%)d 0.50( 6.30%) f 0.01( 0.17%) 0.0000 0.0069 0.3538 -0.0159 0.0041 0.0000 0.0000 0.0000 -0.0209 -0.1526 0.1117 -0.0033 0.8773 -0.0626 0.0000 0.0000 0.0000 0.0000 -0.0897 0.1210 0.1597 0.0231 0.1168 0.0250 -0.0259 0.0000 0.0016 -0.0327 0.0000 0.0000 -0.0009 119. (0.00078) RY*( 3) O 3 s( 0.00%)p 1.00( 96.78%)d 0.03( 3.05%) f 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0114 0.9796 -0.0894 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1157 0.1170 0.0588 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0112 0.0000 0.0000 -0.0017 -0.0392 0.0000 120. (0.00022) RY*( 4) O 3 s( 7.27%)p 8.65( 62.94%)d 3.89( 28.26%) f 0.21( 1.52%) -0.0000 -0.0282 0.2311 0.1360 -0.0032 0.0000 0.0000 0.0000 0.0502 0.7725 -0.0323 0.0001 0.1703 0.0046 0.0000 0.0000 0.0000 0.0000 0.0308 0.0219 -0.4615 -0.0084 -0.2610 -0.0043 0.0202 0.0000 0.0673 0.0273 0.0000 0.0000 0.0976 121. (0.00004) RY*( 5) O 3 s( 22.01%)p 2.52( 55.40%)d 1.01( 22.24%) f 0.02( 0.34%) 122. (0.00004) RY*( 6) O 3 s( 1.03%)p 4.40( 4.54%)d91.09( 94.03%) f 0.39( 0.40%) 123. (0.00002) RY*( 7) O 3 s( 0.00%)p 1.00( 6.36%)d14.69( 93.39%) f 0.04( 0.25%) 124. (0.00000) RY*( 8) O 3 s( 0.00%)p 1.00( 95.41%)d 0.05( 4.59%) f 0.00( 0.00%) 125. (0.00000) RY*( 9) O 3 s( 0.23%)p99.99( 97.73%)d 8.76( 2.03%) f 0.02( 0.00%) 126. (0.00000) RY*(10) O 3 s( 99.81%)p 0.00( 0.16%)d 0.00( 0.04%) f 0.00( 0.00%) 127. (0.00000) RY*(11) O 3 s( 0.00%)p 1.00( 1.47%)d67.10( 98.53%) 128. (0.00000) RY*(12) O 3 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) f 0.00( 0.00%) 129. (0.00000) RY*(13) O 3 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) f 0.00( 0.00%) 130. (0.00001) RY*(14) O 3 s( 70.46%)p 0.41( 29.11%)d 0.01( 0.42%) f 0.00( 0.01%) 131. (0.00000) RY*(15) O 3 s( 0.00%)p 1.00( 1.77%)d55.42( 98.22%) f 0.00( 0.00%) 132. (0.00000) RY*(16) O 3 s( 16.29%)p 2.32( 37.72%)d 2.82( 45.98%) f 0.00( 0.00%) 133. (0.00000) RY*(17) O 3 s( 0.02%)p 4.72( 0.10%)d99.99( 99.88%) f 0.04( 0.00%) 134. (0.00000) RY*(18) O 3 s( 4.49%)p 1.80( 8.07%)d19.47( 87.44%) f 0.00( 0.00%) 135. (0.00000) RY*(19) O 3 s( 0.03%)p 4.06( 0.14%)d99.99( 99.83%) f 0.02( 0.00%) 136. (0.00000) RY*(20) O 3 s( 0.01%)p 1.00( 0.09%)d 2.03( 0.19%) f99.99( 99.71%) 137. (0.00000) RY*(21) O 3 s( 0.00%)p 1.00( 0.01%)d 0.47( 0.01%) f99.99( 99.98%) 138. (0.00000) RY*(22) O 3 s( 0.04%)p 8.47( 0.32%)d10.80( 0.40%) f99.99( 99.24%) 139. (0.00000) RY*(23) O 3 s( 0.01%)p 1.00( 0.15%)d 1.57( 0.23%) f99.99( 99.62%) 140. (0.00000) RY*(24) O 3 s( 0.00%)p 0.00( 0.01%)d 1.00( 0.07%) f99.99( 99.92%) 141. (0.00000) RY*(25) O 3 s( 0.00%)p 1.00( 0.16%)d 1.21( 0.19%) f99.99( 99.65%) 142. (0.00000) RY*(26) O 3 s( 0.02%)p36.08( 0.62%)d28.27( 0.48%) f99.99( 98.88%) 143. (0.01982) RY*( 1) C 4 s( 63.91%)p 0.55( 35.10%)d 0.01( 0.85%) f 0.00( 0.14%) 0.0000 0.0806 0.7947 0.0303 0.0089 -0.1448 0.4859 -0.0291 -0.0836 0.2805 -0.0168 0.0326 -0.0777 -0.0083 -0.0172 0.0347 0.0660 0.0010 0.0381 0.0006 -0.0099 0.0201 -0.0033 -0.0254 -0.0139 -0.0182 -0.0105 0.0101 0.0175 0.0000 0.0190 144. (0.00664) RY*( 2) C 4 s( 28.86%)p 2.31( 66.77%)d 0.11( 3.29%) f 0.04( 1.09%) 0.0000 -0.0092 0.5358 0.0347 -0.0145 -0.0582 -0.7045 0.0038 -0.0336 -0.4067 0.0022 0.0279 -0.0253 -0.0048 -0.0392 0.0281 0.1487 0.0108 0.0859 0.0062 -0.0226 0.0162 0.0112 0.0007 -0.0594 0.0183 0.0106 0.0365 0.0632 0.0000 -0.0394 145. (0.00389) RY*( 3) C 4 s( 1.32%)p70.93( 93.88%)d 3.18( 4.21%) f 0.45( 0.59%) 0.0000 0.0018 0.1114 0.0285 0.0003 -0.0119 0.0003 -0.0373 -0.0069 0.0002 -0.0215 -0.0106 0.9673 -0.0319 -0.0089 -0.0322 -0.1573 -0.0747 -0.0908 -0.0431 -0.0051 -0.0186 -0.0085 0.0098 0.0367 0.0326 0.0188 -0.0228 -0.0395 0.0000 -0.0328 146. (0.00119) RY*( 4) C 4 s( 0.00%)p 1.00( 72.01%)d 0.33( 23.47%) f 0.06( 4.52%) 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0114 -0.4155 0.0854 0.0198 0.7196 -0.1479 -0.0000 -0.0000 0.0000 0.2405 0.0111 0.0229 -0.0138 -0.0396 0.0239 -0.4166 -0.0192 0.0000 0.0000 -0.0000 0.0246 -0.0426 0.0388 -0.0224 -0.2019 -0.0000 147. (0.00074) RY*( 5) C 4 s( 1.79%)p 4.51( 8.06%)d43.69( 78.02%) f 6.80( 12.14%) 0.0000 0.0087 0.1294 0.0207 0.0249 -0.0191 -0.0694 0.0065 -0.0110 -0.0401 0.0037 -0.0369 -0.1934 0.1867 -0.0905 0.0110 -0.6706 -0.1167 -0.3872 -0.0674 -0.0522 0.0063 0.3399 0.1893 0.1189 0.1998 0.1154 -0.1052 -0.1822 -0.0000 -0.0987 148. (0.00071) RY*( 6) C 4 s( 0.00%)p 1.00( 32.72%)d 1.79( 58.69%) f 0.26( 8.59%) -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0194 -0.2681 -0.0976 -0.0336 0.4644 0.1691 -0.0000 -0.0000 0.0000 -0.3535 -0.0735 -0.1062 -0.0714 0.1839 0.1237 0.6122 0.1273 0.0000 0.0000 0.0000 -0.0312 0.0540 -0.0599 0.0346 0.2779 -0.0000 149. (0.00005) RY*( 7) C 4 s( 4.47%)p 5.85( 26.13%)d14.50( 64.74%) f 1.04( 4.66%) 150. (0.00002) RY*( 8) C 4 s( 12.63%)p 4.05( 51.17%)d 2.00( 25.25%) f 0.87( 10.95%) 151. (0.00002) RY*( 9) C 4 s( 18.06%)p 0.60( 10.93%)d 3.55( 64.07%) f 0.38( 6.95%) 152. (0.00003) RY*(10) C 4 s( 14.22%)p 0.67( 9.55%)d 4.79( 68.12%) f 0.57( 8.10%) 153. (0.00000) RY*(11) C 4 s( 15.33%)p 0.23( 3.56%)d 4.30( 65.87%) f 0.99( 15.24%) 154. (0.00001) RY*(12) C 4 s( 4.64%)p 1.01( 4.70%)d17.71( 82.15%) f 1.83( 8.51%) 155. (0.00000) RY*(13) C 4 s( 2.82%)p 1.16( 3.27%)d29.98( 84.66%) f 3.27( 9.24%) 156. (0.00000) RY*(14) C 4 s( 91.29%)p 0.00( 0.24%)d 0.09( 8.05%) f 0.00( 0.42%) 157. (0.00001) RY*(15) C 4 s( 3.12%)p 2.30( 7.19%)d28.25( 88.17%) f 0.49( 1.52%) 158. (0.00000) RY*(16) C 4 s( 0.08%)p99.99( 88.68%)d99.99( 10.03%) f15.47( 1.22%) 159. (0.00000) RY*(17) C 4 s( 3.23%)p 1.92( 6.19%)d27.27( 87.97%) f 0.81( 2.61%) 160. (0.00000) RY*(18) C 4 s( 4.13%)p 2.07( 8.55%)d20.34( 83.95%) f 0.82( 3.37%) 161. (0.00001) RY*(19) C 4 s( 2.94%)p22.44( 66.08%)d 9.02( 26.56%) f 1.50( 4.42%) 162. (0.00000) RY*(20) C 4 s( 0.11%)p 1.77( 0.19%)d84.95( 9.30%) f99.99( 90.40%) 163. (0.00000) RY*(21) C 4 s( 2.30%)p 0.73( 1.67%)d 6.03( 13.85%) f35.76( 82.18%) 164. (0.00000) RY*(22) C 4 s( 0.81%)p 1.23( 0.99%)d 6.10( 4.91%) f99.99( 93.29%) 165. (0.00000) RY*(23) C 4 s( 0.18%)p 1.40( 0.25%)d34.73( 6.23%) f99.99( 93.34%) 166. (0.00000) RY*(24) C 4 s( 0.37%)p 3.71( 1.37%)d39.54( 14.54%) f99.99( 83.72%) 167. (0.00000) RY*(25) C 4 s( 0.10%)p15.59( 1.51%)d99.99( 11.69%) f99.99( 86.71%) 168. (0.00000) RY*(26) C 4 s( 20.36%)p 0.14( 2.79%)d 0.53( 10.80%) f 3.24( 66.05%) 169. (0.01057) RY*( 1) C 5 s( 0.00%)p 1.00( 99.25%)d 0.01( 0.73%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0210 0.9960 0.0094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0530 0.0250 -0.0612 -0.0121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0107 0.0000 0.0000 0.0067 0.0000 0.0000 170. (0.01057) RY*( 2) C 5 s( 0.00%)p 1.00( 99.25%)d 0.01( 0.73%) f 0.00( 0.02%) -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0210 0.9960 0.0094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0612 -0.0121 0.0530 0.0250 0.0000 0.0000 0.0000 0.0000 -0.0107 0.0067 0.0000 0.0000 -0.0000 171. (0.00971) RY*( 3) C 5 s( 80.64%)p 0.09( 7.22%)d 0.14( 11.60%) f 0.01( 0.54%) -0.0000 -0.0095 0.8978 0.0181 -0.0021 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0665 -0.2565 0.0446 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.3399 -0.0217 0.0718 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0145 172. (0.00204) RY*( 4) C 5 s( 7.21%)p12.23( 88.24%)d 0.63( 4.53%) f 0.00( 0.02%) 0.0000 -0.0477 0.1835 0.1901 0.0084 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0097 0.8817 -0.3239 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.2112 -0.0253 -0.0131 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0037 173. (0.00072) RY*( 5) C 5 s( 61.43%)p 0.07( 4.08%)d 0.52( 31.86%) f 0.04( 2.63%) -0.0000 0.0020 -0.2038 0.7566 0.0148 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0011 -0.1724 0.1054 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.4132 0.3846 -0.1619 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0084 174. (0.00063) RY*( 6) C 5 s( 0.00%)p 1.00( 16.32%)d 4.49( 73.21%) f 0.64( 10.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0146 0.0569 0.3997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1066 -0.1018 0.8244 -0.1752 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3232 0.0000 0.0000 -0.0171 0.0000 0.0000 175. (0.00063) RY*( 7) C 5 s( 0.00%)p 1.00( 16.32%)d 4.49( 73.21%) f 0.64( 10.47%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0146 0.0569 0.3997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8244 -0.1752 -0.1066 -0.1018 0.0000 0.0000 0.0000 0.0000 0.3232 -0.0171 0.0000 0.0000 -0.0000 176. (0.00025) RY*( 8) C 5 s( 25.30%)p 1.65( 41.84%)d 1.28( 32.29%) f 0.02( 0.58%) -0.0000 0.0150 0.0927 0.4896 -0.0671 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0176 -0.2512 -0.5958 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.4225 -0.3800 0.0665 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0364 177. (0.00013) RY*( 9) C 5 s( 17.74%)p 2.08( 36.84%)d 2.32( 41.10%) f 0.24( 4.32%) 0.0000 -0.0027 0.2919 0.3029 -0.0221 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0103 0.2316 0.5609 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.6329 0.1023 -0.2062 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0262 178. (0.00009) RY*(10) C 5 s( 0.00%)p 1.00( 0.41%)d99.99( 92.72%) f16.80( 6.87%) 179. (0.00009) RY*(11) C 5 s( 0.00%)p 1.00( 0.41%)d99.99( 92.72%) f16.80( 6.87%) 180. (0.00006) RY*(12) C 5 s( 0.00%)p 1.00( 58.29%)d 0.71( 41.31%) f 0.01( 0.40%) 181. (0.00006) RY*(13) C 5 s( 0.00%)p 1.00( 58.29%)d 0.71( 41.31%) f 0.01( 0.40%) 182. (0.00006) RY*(14) C 5 s( 7.56%)p 2.69( 20.32%)d 4.93( 37.29%) f 4.60( 34.82%) 183. (0.00000) RY*(15) C 5 s( 0.00%)p 1.00( 18.21%)d 4.46( 81.24%) f 0.03( 0.55%) 184. (0.00001) RY*(16) C 5 s( 0.00%)p 1.00( 0.73%)d99.99( 99.26%) f 0.01( 0.00%) 185. (0.00001) RY*(17) C 5 s( 0.00%)p 1.00( 5.65%)d16.71( 94.33%) f 0.00( 0.03%) 186. (0.00000) RY*(18) C 5 s( 0.00%)p 1.00( 23.34%)d 3.27( 76.32%) f 0.01( 0.34%) 187. (0.00000) RY*(19) C 5 s( 99.51%)p 0.00( 0.05%)d 0.00( 0.35%) f 0.00( 0.09%) 188. (0.00000) RY*(20) C 5 s( 0.31%)p 5.38( 1.66%)d99.99( 40.78%) f99.99( 57.25%) 189. (0.00000) RY*(21) C 5 s( 0.00%)p 1.00( 1.74%)d 8.53( 14.80%) f48.07( 83.46%) 190. (0.00000) RY*(22) C 5 s( 0.00%)p 1.00( 1.97%)d 7.51( 14.80%) f42.24( 83.23%) 191. (0.00000) RY*(23) C 5 s( 0.00%)p 1.00( 0.02%)d70.34( 1.64%) f99.99( 98.34%) 192. (0.00000) RY*(24) C 5 s( 0.00%)p 1.00( 0.04%)d39.52( 1.63%) f99.99( 98.33%) 193. (0.00000) RY*(25) C 5 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 194. (0.00000) RY*(26) C 5 s( 0.13%)p 0.01( 0.00%)d 0.87( 0.12%) f99.99( 99.75%) 195. (0.01982) RY*( 1) C 6 s( 63.91%)p 0.55( 35.10%)d 0.01( 0.85%) f 0.00( 0.14%) 0.0000 0.0806 0.7947 0.0303 0.0089 0.1448 -0.4859 0.0291 -0.0836 0.2805 -0.0168 0.0326 -0.0777 -0.0083 0.0172 -0.0347 -0.0660 -0.0010 0.0381 0.0006 -0.0099 0.0201 -0.0033 -0.0254 -0.0139 0.0182 -0.0105 0.0101 -0.0175 -0.0000 0.0190 196. (0.00664) RY*( 2) C 6 s( 28.86%)p 2.31( 66.77%)d 0.11( 3.29%) f 0.04( 1.09%) 0.0000 -0.0092 0.5358 0.0347 -0.0145 0.0582 0.7045 -0.0038 -0.0336 -0.4067 0.0022 0.0279 -0.0253 -0.0048 0.0392 -0.0281 -0.1487 -0.0108 0.0859 0.0062 -0.0226 0.0162 0.0112 0.0007 -0.0594 -0.0183 0.0106 0.0365 -0.0632 -0.0000 -0.0394 197. (0.00389) RY*( 3) C 6 s( 1.32%)p70.93( 93.88%)d 3.18( 4.21%) f 0.45( 0.59%) 0.0000 0.0018 0.1114 0.0285 0.0003 0.0119 -0.0003 0.0373 -0.0069 0.0002 -0.0215 -0.0106 0.9673 -0.0319 0.0089 0.0322 0.1573 0.0747 -0.0908 -0.0431 -0.0051 -0.0186 -0.0085 0.0098 0.0367 -0.0326 0.0188 -0.0228 0.0395 -0.0000 -0.0328 198. (0.00119) RY*( 4) C 6 s( 0.00%)p 1.00( 72.01%)d 0.33( 23.47%) f 0.06( 4.52%) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0114 0.4155 -0.0854 0.0198 0.7196 -0.1479 -0.0000 -0.0000 0.0000 -0.2405 -0.0111 -0.0229 0.0138 -0.0396 0.0239 -0.4166 -0.0192 0.0000 0.0000 -0.0000 -0.0246 -0.0426 0.0388 0.0224 0.2019 -0.0000 199. (0.00074) RY*( 5) C 6 s( 1.79%)p 4.51( 8.06%)d43.69( 78.02%) f 6.80( 12.14%) 0.0000 0.0087 0.1294 0.0207 0.0249 0.0191 0.0694 -0.0065 -0.0110 -0.0401 0.0037 -0.0369 -0.1934 0.1867 0.0905 -0.0110 0.6706 0.1167 -0.3872 -0.0674 -0.0522 0.0063 0.3399 0.1893 0.1189 -0.1998 0.1154 -0.1052 0.1822 0.0000 -0.0987 200. (0.00071) RY*( 6) C 6 s( 0.00%)p 1.00( 32.72%)d 1.79( 58.69%) f 0.26( 8.59%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0194 0.2681 0.0976 -0.0336 0.4644 0.1691 -0.0000 -0.0000 0.0000 0.3535 0.0735 0.1062 0.0714 0.1839 0.1237 0.6122 0.1273 0.0000 0.0000 0.0000 0.0312 0.0540 -0.0599 -0.0346 -0.2779 -0.0000 201. (0.00005) RY*( 7) C 6 s( 4.47%)p 5.85( 26.13%)d14.50( 64.74%) f 1.04( 4.66%) 202. (0.00002) RY*( 8) C 6 s( 12.63%)p 4.05( 51.17%)d 2.00( 25.25%) f 0.87( 10.95%) 203. (0.00002) RY*( 9) C 6 s( 18.06%)p 0.60( 10.93%)d 3.55( 64.07%) f 0.38( 6.95%) 204. (0.00003) RY*(10) C 6 s( 14.22%)p 0.67( 9.55%)d 4.79( 68.12%) f 0.57( 8.10%) 205. (0.00000) RY*(11) C 6 s( 15.33%)p 0.23( 3.56%)d 4.30( 65.87%) f 0.99( 15.24%) 206. (0.00001) RY*(12) C 6 s( 4.64%)p 1.01( 4.70%)d17.71( 82.15%) f 1.83( 8.51%) 207. (0.00000) RY*(13) C 6 s( 2.82%)p 1.16( 3.27%)d29.98( 84.66%) f 3.27( 9.24%) 208. (0.00000) RY*(14) C 6 s( 91.29%)p 0.00( 0.24%)d 0.09( 8.05%) f 0.00( 0.42%) 209. (0.00001) RY*(15) C 6 s( 3.12%)p 2.30( 7.19%)d28.25( 88.17%) f 0.49( 1.52%) 210. (0.00000) RY*(16) C 6 s( 0.08%)p99.99( 88.68%)d99.99( 10.03%) f15.47( 1.22%) 211. (0.00000) RY*(17) C 6 s( 3.23%)p 1.92( 6.19%)d27.27( 87.97%) f 0.81( 2.61%) 212. (0.00000) RY*(18) C 6 s( 4.13%)p 2.07( 8.55%)d20.34( 83.95%) f 0.82( 3.37%) 213. (0.00001) RY*(19) C 6 s( 2.94%)p22.44( 66.08%)d 9.02( 26.56%) f 1.50( 4.42%) 214. (0.00000) RY*(20) C 6 s( 0.11%)p 1.77( 0.19%)d84.95( 9.30%) f99.99( 90.40%) 215. (0.00000) RY*(21) C 6 s( 2.30%)p 0.73( 1.67%)d 6.03( 13.85%) f35.76( 82.18%) 216. (0.00000) RY*(22) C 6 s( 0.81%)p 1.23( 0.99%)d 6.10( 4.91%) f99.99( 93.29%) 217. (0.00000) RY*(23) C 6 s( 0.18%)p 1.40( 0.25%)d34.73( 6.23%) f99.99( 93.34%) 218. (0.00000) RY*(24) C 6 s( 0.37%)p 3.71( 1.37%)d39.54( 14.54%) f99.99( 83.72%) 219. (0.00000) RY*(25) C 6 s( 0.10%)p15.59( 1.51%)d99.99( 11.69%) f99.99( 86.71%) 220. (0.00000) RY*(26) C 6 s( 20.36%)p 0.14( 2.79%)d 0.53( 10.80%) f 3.24( 66.05%) 221. (0.00175) RY*( 1) O 7 s( 65.85%)p 0.33( 21.53%)d 0.19( 12.58%) f 0.00( 0.04%) 0.0000 0.0090 0.8113 0.0134 0.0030 0.0299 -0.0718 -0.1613 0.0173 -0.0415 -0.0931 -0.0103 -0.4103 0.0637 -0.2541 0.0066 0.1274 0.0431 0.0736 0.0249 -0.1467 0.0038 0.1245 -0.0053 0.0020 0.0095 0.0055 -0.0008 -0.0013 -0.0000 -0.0177 222. (0.00103) RY*( 2) O 7 s( 12.55%)p 6.45( 80.98%)d 0.50( 6.30%) f 0.01( 0.17%) 0.0000 0.0069 0.3538 -0.0159 0.0041 0.0181 0.1322 -0.0967 0.0105 0.0763 -0.0558 -0.0033 0.8773 -0.0626 -0.1383 -0.0200 0.0777 -0.1048 0.0448 -0.0605 -0.0798 -0.0116 0.1168 0.0250 -0.0259 -0.0013 -0.0008 0.0164 0.0283 -0.0000 -0.0009 223. (0.00078) RY*( 3) O 7 s( 0.00%)p 1.00( 96.78%)d 0.03( 3.05%) f 0.00( 0.17%) 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0057 -0.4898 0.0447 0.0099 0.8484 -0.0774 -0.0000 0.0000 -0.0000 -0.0578 -0.0585 -0.0294 -0.0002 0.0509 0.0004 0.1002 0.1013 0.0000 0.0000 -0.0000 0.0056 -0.0097 -0.0014 0.0008 -0.0392 -0.0000 224. (0.00022) RY*( 4) O 7 s( 7.27%)p 8.65( 62.94%)d 3.89( 28.26%) f 0.21( 1.52%) -0.0000 -0.0282 0.2311 0.1360 -0.0032 -0.0435 -0.6690 0.0280 -0.0251 -0.3863 0.0162 0.0001 0.1703 0.0046 0.3997 0.0073 -0.0267 -0.0190 -0.0154 -0.0110 0.2308 0.0042 -0.2610 -0.0043 0.0202 -0.0583 -0.0337 -0.0136 -0.0236 0.0000 0.0976 225. (0.00004) RY*( 5) O 7 s( 8.89%)p 3.48( 30.91%)d 6.75( 59.95%) f 0.03( 0.25%) 226. (0.00002) RY*( 6) O 7 s( 9.23%)p 6.77( 62.45%)d 2.55( 23.50%) f 0.52( 4.81%) 227. (0.00002) RY*( 7) O 7 s( 80.98%)p 0.03( 2.82%)d 0.14( 11.56%) f 0.06( 4.64%) 228. (0.00002) RY*( 8) O 7 s( 0.04%)p99.99( 8.00%)d99.99( 91.65%) f 8.53( 0.31%) 229. (0.00000) RY*( 9) O 7 s( 0.11%)p99.99( 97.35%)d21.59( 2.48%) f 0.53( 0.06%) 230. (0.00001) RY*(10) O 7 s( 6.68%)p 4.17( 27.83%)d 9.80( 65.48%) f 0.00( 0.00%) 231. (0.00000) RY*(11) O 7 s( 0.36%)p 1.48( 0.53%)d99.99( 99.11%) f 0.02( 0.01%) 232. (0.00000) RY*(12) O 7 s( 0.33%)p99.99( 94.52%)d15.26( 5.00%) f 0.47( 0.15%) 233. (0.00000) RY*(13) O 7 s( 0.06%)p23.86( 1.42%)d99.99( 98.51%) f 0.05( 0.00%) 234. (0.00000) RY*(14) O 7 s( 0.43%)p 4.09( 1.77%)d99.99( 97.56%) f 0.54( 0.24%) 235. (0.00000) RY*(15) O 7 s( 0.00%)p 1.00( 0.45%)d99.99( 99.54%) f 0.00( 0.00%) 236. (0.00000) RY*(16) O 7 s( 99.91%)p 0.00( 0.05%)d 0.00( 0.03%) f 0.00( 0.01%) 237. (0.00000) RY*(17) O 7 s( 0.13%)p 8.99( 1.13%)d99.99( 98.74%) f 0.01( 0.00%) 238. (0.00001) RY*(18) O 7 s( 1.06%)p 4.99( 5.30%)d88.07( 93.64%) f 0.00( 0.00%) 239. (0.00000) RY*(19) O 7 s( 0.04%)p10.57( 0.41%)d99.99( 99.55%) f 0.10( 0.00%) 240. (0.00000) RY*(20) O 7 s( 0.08%)p 3.15( 0.25%)d 2.14( 0.17%) f99.99( 99.49%) 241. (0.00000) RY*(21) O 7 s( 1.06%)p 1.32( 1.40%)d 0.20( 0.22%) f91.61( 97.32%) 242. (0.00000) RY*(22) O 7 s( 0.33%)p 1.36( 0.45%)d 0.22( 0.07%) f99.99( 99.14%) 243. (0.00000) RY*(23) O 7 s( 0.06%)p 2.12( 0.13%)d 1.92( 0.11%) f99.99( 99.70%) 244. (0.00000) RY*(24) O 7 s( 0.09%)p 2.34( 0.21%)d 1.97( 0.18%) f99.99( 99.53%) 245. (0.00000) RY*(25) O 7 s( 0.00%)p 1.00( 0.17%)d 1.18( 0.20%) f99.99( 99.63%) 246. (0.00000) RY*(26) O 7 s( 4.59%)p 0.47( 2.16%)d 0.12( 0.55%) f20.22( 92.70%) 247. (0.00175) RY*( 1) O 8 s( 65.85%)p 0.33( 21.53%)d 0.19( 12.58%) f 0.00( 0.04%) 0.0000 0.0090 0.8113 0.0134 0.0030 -0.0299 0.0718 0.1613 0.0173 -0.0415 -0.0931 -0.0103 -0.4103 0.0637 0.2541 -0.0066 -0.1274 -0.0431 0.0736 0.0249 -0.1467 0.0038 0.1245 -0.0053 0.0020 -0.0095 0.0055 -0.0008 0.0013 0.0000 -0.0177 248. (0.00103) RY*( 2) O 8 s( 12.55%)p 6.45( 80.98%)d 0.50( 6.30%) f 0.01( 0.17%) 0.0000 0.0069 0.3538 -0.0159 0.0041 -0.0181 -0.1322 0.0967 0.0105 0.0763 -0.0558 -0.0033 0.8773 -0.0626 0.1383 0.0200 -0.0777 0.1048 0.0448 -0.0605 -0.0798 -0.0116 0.1168 0.0250 -0.0259 0.0013 -0.0008 0.0164 -0.0283 -0.0000 -0.0009 249. (0.00078) RY*( 3) O 8 s( 0.00%)p 1.00( 96.78%)d 0.03( 3.05%) f 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0057 0.4898 -0.0447 0.0099 0.8484 -0.0774 -0.0000 0.0000 -0.0000 0.0578 0.0585 0.0294 0.0002 0.0509 0.0004 0.1002 0.1013 0.0000 0.0000 -0.0000 -0.0056 -0.0097 -0.0014 -0.0008 0.0392 -0.0000 250. (0.00022) RY*( 4) O 8 s( 7.27%)p 8.65( 62.94%)d 3.89( 28.26%) f 0.21( 1.52%) -0.0000 -0.0282 0.2311 0.1360 -0.0032 0.0435 0.6690 -0.0280 -0.0251 -0.3863 0.0162 0.0001 0.1703 0.0046 -0.3997 -0.0073 0.0267 0.0190 -0.0154 -0.0110 0.2308 0.0042 -0.2610 -0.0043 0.0202 0.0583 -0.0337 -0.0136 0.0236 -0.0000 0.0976 251. (0.00004) RY*( 5) O 8 s( 8.89%)p 3.48( 30.91%)d 6.75( 59.95%) f 0.03( 0.25%) 252. (0.00002) RY*( 6) O 8 s( 9.23%)p 6.77( 62.45%)d 2.55( 23.50%) f 0.52( 4.81%) 253. (0.00002) RY*( 7) O 8 s( 80.98%)p 0.03( 2.82%)d 0.14( 11.56%) f 0.06( 4.64%) 254. (0.00002) RY*( 8) O 8 s( 0.04%)p99.99( 8.00%)d99.99( 91.65%) f 8.53( 0.31%) 255. (0.00000) RY*( 9) O 8 s( 0.11%)p99.99( 97.35%)d21.59( 2.48%) f 0.53( 0.06%) 256. (0.00001) RY*(10) O 8 s( 6.68%)p 4.17( 27.83%)d 9.80( 65.48%) f 0.00( 0.00%) 257. (0.00000) RY*(11) O 8 s( 0.36%)p 1.48( 0.53%)d99.99( 99.11%) f 0.02( 0.01%) 258. (0.00000) RY*(12) O 8 s( 0.33%)p99.99( 94.52%)d15.26( 5.00%) f 0.47( 0.15%) 259. (0.00000) RY*(13) O 8 s( 0.06%)p23.86( 1.42%)d99.99( 98.51%) f 0.05( 0.00%) 260. (0.00000) RY*(14) O 8 s( 0.43%)p 4.09( 1.77%)d99.99( 97.56%) f 0.54( 0.24%) 261. (0.00000) RY*(15) O 8 s( 0.00%)p 1.00( 0.45%)d99.99( 99.54%) f 0.00( 0.00%) 262. (0.00000) RY*(16) O 8 s( 99.91%)p 0.00( 0.05%)d 0.00( 0.03%) f 0.00( 0.01%) 263. (0.00000) RY*(17) O 8 s( 0.13%)p 8.99( 1.13%)d99.99( 98.74%) f 0.01( 0.00%) 264. (0.00001) RY*(18) O 8 s( 1.06%)p 4.99( 5.30%)d88.07( 93.64%) f 0.00( 0.00%) 265. (0.00000) RY*(19) O 8 s( 0.04%)p10.57( 0.41%)d99.99( 99.55%) f 0.10( 0.00%) 266. (0.00000) RY*(20) O 8 s( 0.08%)p 3.15( 0.25%)d 2.14( 0.17%) f99.99( 99.49%) 267. (0.00000) RY*(21) O 8 s( 1.06%)p 1.32( 1.40%)d 0.20( 0.22%) f91.61( 97.32%) 268. (0.00000) RY*(22) O 8 s( 0.33%)p 1.36( 0.45%)d 0.22( 0.07%) f99.99( 99.14%) 269. (0.00000) RY*(23) O 8 s( 0.06%)p 2.12( 0.13%)d 1.92( 0.11%) f99.99( 99.70%) 270. (0.00000) RY*(24) O 8 s( 0.09%)p 2.34( 0.21%)d 1.97( 0.18%) f99.99( 99.53%) 271. (0.00000) RY*(25) O 8 s( 0.00%)p 1.00( 0.17%)d 1.18( 0.20%) f99.99( 99.63%) 272. (0.00000) RY*(26) O 8 s( 4.59%)p 0.47( 2.16%)d 0.12( 0.55%) f20.22( 92.70%) 273. (0.00979) RY*( 1) N 9 s( 17.36%)p 4.71( 81.84%)d 0.03( 0.49%) f 0.02( 0.32%) 0.0000 0.0205 0.4158 0.0167 -0.0010 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0303 -0.9040 0.0163 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0564 -0.0410 0.0561 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 274. (0.00321) RY*( 2) N 9 s( 0.00%)p 1.00( 46.35%)d 1.15( 53.41%) f 0.01( 0.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0343 -0.6773 -0.0600 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0132 -0.0069 0.7302 -0.0255 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0486 0.0000 0.0000 0.0042 0.0000 0.0000 275. (0.00321) RY*( 3) N 9 s( 0.00%)p 1.00( 46.35%)d 1.15( 53.41%) f 0.01( 0.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0343 -0.6773 -0.0600 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7302 -0.0255 0.0132 -0.0069 0.0000 0.0000 0.0000 0.0000 -0.0486 0.0042 0.0000 0.0000 0.0000 276. (0.00168) RY*( 4) N 9 s( 75.59%)p 0.30( 22.37%)d 0.03( 2.02%) f 0.00( 0.02%) 0.0000 0.0022 0.8637 0.0995 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0185 0.4035 -0.2461 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0460 -0.1344 -0.0134 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 277. (0.00034) RY*( 5) N 9 s( 11.43%)p 1.25( 14.26%)d 6.48( 74.10%) f 0.02( 0.20%) 0.0000 0.0205 -0.0209 0.3366 -0.0140 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0036 0.0586 0.3731 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.8554 -0.0961 -0.0448 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0008 278. (0.00012) RY*( 6) N 9 s( 0.00%)p 1.00( 51.97%)d 0.92( 47.88%) f 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0069 0.7158 -0.0851 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1185 -0.0886 0.6473 -0.1946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0108 0.0000 0.0000 0.0376 0.0000 0.0000 279. (0.00012) RY*( 7) N 9 s( 0.00%)p 1.00( 51.97%)d 0.92( 47.88%) f 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0069 0.7158 -0.0851 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6473 -0.1946 0.1185 -0.0886 0.0000 0.0000 0.0000 0.0000 0.0108 0.0376 0.0000 0.0000 0.0000 280. (0.00001) RY*( 8) N 9 s( 86.18%)p 0.00( 0.16%)d 0.16( 13.66%) f 0.00( 0.00%) 281. (0.00000) RY*( 9) N 9 s( 7.46%)p10.85( 81.00%)d 1.55( 11.54%) f 0.00( 0.00%) 282. (0.00000) RY*(10) N 9 s( 0.00%)p 1.00( 0.65%)d99.99( 99.35%) f 0.00( 0.00%) 283. (0.00000) RY*(11) N 9 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) f 0.00( 0.00%) 284. (0.00000) RY*(12) N 9 s( 0.00%)p 1.00( 98.96%)d 0.01( 1.04%) f 0.00( 0.00%) 285. (0.00000) RY*(13) N 9 s( 0.00%)p 1.00( 1.56%)d62.96( 98.44%) f 0.00( 0.00%) 286. (0.00000) RY*(14) N 9 s( 99.98%)p 0.00( 0.00%)d 0.00( 0.01%) f 0.00( 0.00%) 287. (0.00000) RY*(15) N 9 s( 0.00%)p 1.00( 1.64%)d60.02( 98.36%) 288. (0.00000) RY*(16) N 9 s( 0.00%)p 1.00( 0.60%)d99.99( 99.40%) f 0.00( 0.00%) 289. (0.00000) RY*(17) N 9 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) f 0.00( 0.00%) 290. (0.00000) RY*(18) N 9 s( 0.00%)p 1.00( 98.96%)d 0.01( 1.04%) f 0.00( 0.00%) 291. (0.00000) RY*(19) N 9 s( 1.95%)p 0.03( 0.06%)d50.25( 97.99%) 292. (0.00000) RY*(20) N 9 s( 0.04%)p10.71( 0.41%)d 3.50( 0.13%) f99.99( 99.42%) 293. (0.00000) RY*(21) N 9 s( 0.00%)p 1.00( 0.20%)d 0.43( 0.09%) f99.99( 99.71%) 294. (0.00000) RY*(22) N 9 s( 0.00%)p 1.00( 0.20%)d 0.42( 0.09%) f99.99( 99.71%) 295. (0.00000) RY*(23) N 9 s( 0.00%)p 1.00( 0.06%)d 1.48( 0.09%) f99.99( 99.86%) 296. (0.00000) RY*(24) N 9 s( 0.00%)p 1.00( 0.06%)d 1.48( 0.09%) f99.99( 99.86%) 297. (0.00000) RY*(25) N 9 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 298. (0.00000) RY*(26) N 9 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 299. (0.00205) RY*( 1) N 10 s( 0.00%)p 1.00( 94.02%)d 0.06( 5.72%) f 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0248 0.9684 0.0428 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0015 -0.0005 -0.2269 -0.0752 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0511 0.0000 0.0000 -0.0000 0.0000 0.0000 300. (0.00205) RY*( 2) N 10 s( 0.00%)p 1.00( 94.02%)d 0.06( 5.72%) f 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0248 0.9684 0.0428 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2269 -0.0752 0.0015 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0511 -0.0000 0.0000 0.0000 0.0000 301. (0.00079) RY*( 3) N 10 s( 63.25%)p 0.39( 24.90%)d 0.18( 11.56%) f 0.00( 0.29%) 0.0000 0.0121 0.7837 -0.1343 0.0075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0325 0.3599 -0.3441 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3139 -0.1307 0.0538 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 302. (0.00011) RY*( 4) N 10 s( 54.50%)p 0.75( 40.76%)d 0.09( 4.74%) f 0.00( 0.00%) -0.0000 -0.0045 0.4947 0.5477 0.0159 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0073 -0.4899 0.4094 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0911 0.1978 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0001 303. (0.00007) RY*( 5) N 10 s( 10.18%)p 5.81( 59.14%)d 2.93( 29.79%) f 0.09( 0.89%) 304. (0.00000) RY*( 6) N 10 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%) f 0.00( 0.00%) 305. (0.00000) RY*( 7) N 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 306. (0.00001) RY*( 8) N 10 s( 55.14%)p 0.64( 35.22%)d 0.17( 9.61%) f 0.00( 0.02%) 307. (0.00000) RY*( 9) N 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 308. (0.00000) RY*(10) N 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 309. (0.00000) RY*(11) N 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 310. (0.00000) RY*(12) N 10 s( 0.00%)p 1.00( 5.47%)d17.28( 94.53%) f 0.00( 0.00%) 311. (0.00000) RY*(13) N 10 s( 0.00%)p 1.00( 0.54%)d99.99( 99.46%) 312. (0.00000) RY*(14) N 10 s( 0.00%)p 1.00( 5.47%)d17.28( 94.53%) f 0.00( 0.00%) 313. (0.00000) RY*(15) N 10 s( 0.00%)p 1.00( 0.54%)d99.99( 99.46%) 314. (0.00000) RY*(16) N 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 315. (0.00000) RY*(17) N 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 316. (0.00000) RY*(18) N 10 s( 5.28%)p 7.46( 39.41%)d10.48( 55.31%) f 0.00( 0.00%) 317. (0.00000) RY*(19) N 10 s( 11.36%)p 0.03( 0.33%)d 7.77( 88.31%) f 0.00( 0.00%) 318. (0.00000) RY*(20) N 10 s( 0.14%)p 3.98( 0.55%)d 3.81( 0.53%) f99.99( 98.79%) 319. (0.00000) RY*(21) N 10 s( 0.00%)p 1.00( 0.25%)d 0.06( 0.01%) f99.99( 99.73%) 320. (0.00000) RY*(22) N 10 s( 0.00%)p 1.00( 0.25%)d 0.06( 0.01%) f99.99( 99.73%) 321. (0.00000) RY*(23) N 10 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 322. (0.00000) RY*(24) N 10 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 323. (0.00000) RY*(25) N 10 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 324. (0.00000) RY*(26) N 10 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 325. (0.03781) BD*( 1)Fe 1 - C 2 ( 72.80%) 0.8533*Fe 1 s( 25.16%)p 2.21( 55.68%)d 0.76( 19.15%) f 0.00( 0.02%)g 0.00( 0.00%) -0.0000 -0.0000 -0.0080 0.5014 0.0105 0.0009 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0004 0.6907 0.0075 0.0004 0.0000 0.0053 0.2820 -0.0017 0.0087 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.3358 0.0197 -0.0062 0.0064 -0.2746 -0.0277 -0.0015 -0.0061 -0.0404 -0.0196 -0.0029 -0.0025 -0.0061 -0.0001 -0.0000 0.0000 -0.0055 -0.0002 -0.0042 -0.0006 -0.0000 0.0000 -0.0000 0.0000 -0.0080 -0.0009 0.0006 -0.0000 -0.0004 0.0002 0.0000 0.0000 -0.0002 0.0011 -0.0000 ( 27.20%) -0.5215* C 2 s( 67.30%)p 0.49( 32.67%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0002 0.8187 0.0525 -0.0018 -0.0002 0.0000 0.0000 0.0000 -0.5706 0.0229 0.0115 -0.0200 0.0009 0.0025 0.0000 0.0000 0.0000 0.0000 -0.0021 0.0030 0.0024 -0.0097 -0.0003 -0.0070 0.0026 0.0000 0.0079 0.0031 0.0000 0.0000 0.0100 326. (0.03781) BD*( 1)Fe 1 - C 4 ( 72.80%) 0.8533*Fe 1 s( 25.16%)p 2.21( 55.68%)d 0.76( 19.15%) f 0.00( 0.02%)g 0.00( 0.00%) -0.0000 -0.0000 -0.0080 0.5014 0.0105 0.0009 -0.0000 -0.0003 -0.5982 -0.0065 -0.0003 -0.0000 -0.0002 -0.3454 -0.0037 -0.0002 0.0000 0.0053 0.2820 -0.0017 0.0087 0.2378 0.0240 0.0013 0.0053 -0.2908 -0.0171 0.0054 -0.0055 -0.1679 -0.0099 0.0031 -0.0032 0.1373 0.0139 0.0007 0.0031 -0.0404 -0.0196 -0.0029 -0.0025 -0.0061 -0.0001 0.0048 0.0001 0.0028 0.0001 0.0021 0.0003 0.0037 0.0005 0.0000 0.0000 -0.0080 -0.0009 0.0006 0.0003 0.0002 -0.0001 -0.0002 0.0000 -0.0002 -0.0005 0.0009 ( 27.20%) -0.5215* C 4 s( 67.30%)p 0.49( 32.67%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0002 0.8187 0.0525 -0.0018 -0.0002 0.4942 -0.0199 -0.0100 0.2853 -0.0115 -0.0058 -0.0200 0.0009 0.0025 -0.0021 0.0084 0.0018 -0.0026 0.0010 -0.0015 -0.0012 0.0048 -0.0003 -0.0070 0.0026 -0.0068 -0.0039 -0.0015 -0.0027 -0.0000 0.0100 327. (0.01483) BD*( 1)Fe 1 - C 5 ( 71.41%) 0.8451*Fe 1 s( 24.49%)p 2.98( 73.01%)d 0.10( 2.49%) f 0.00( 0.01%)g 0.00( 0.00%) 0.0000 0.0001 0.0041 0.4938 -0.0315 -0.0026 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0085 -0.8543 0.0106 0.0104 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.1573 0.0086 -0.0108 0.0019 -0.0074 -0.0044 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0069 0.0016 0.0013 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0007 -0.0000 -0.0000 ( 28.59%) -0.5347* C 5 s( 80.55%)p 0.24( 19.44%)d 0.00( 0.01%) f 0.00( 0.00%) 0.0025 0.8974 -0.0119 -0.0008 -0.0003 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.4383 0.0477 0.0063 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0052 0.0059 0.0059 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0010 328. (0.05083) BD*( 2)Fe 1 - C 5 ( 55.11%) 0.7424*Fe 1 s( 0.00%)p 1.00( 27.88%)d 2.59( 72.08%) f 0.00( 0.04%)g 0.00( 0.00%) -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0070 0.5276 0.0196 0.0004 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.4464 0.0251 0.0073 0.0005 -0.7205 0.0288 -0.0302 0.0012 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0202 -0.0003 0.0000 0.0000 -0.0000 0.0000 0.0041 -0.0012 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0032 -0.0000 0.0000 0.0006 -0.0000 0.0000 0.0000 -0.0003 ( 44.89%) -0.6700* C 5 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.01%) f 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0203 -0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0034 -0.0001 0.0098 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0318 0.0000 0.0000 -0.0001 0.0000 0.0000 329. (0.05083) BD*( 3)Fe 1 - C 5 ( 55.11%) 0.7424*Fe 1 s( 0.00%)p 1.00( 27.88%)d 2.59( 72.08%) f 0.00( 0.04%)g 0.00( 0.00%) -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0070 0.5276 0.0196 0.0004 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.7205 0.0288 -0.0302 0.0012 0.4464 0.0251 0.0073 0.0005 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0202 -0.0003 0.0041 -0.0012 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0032 0.0006 -0.0000 -0.0000 0.0000 0.0003 0.0000 ( 44.89%) -0.6700* C 5 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.01%) f 0.00( 0.10%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0203 -0.0066 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0098 -0.0020 0.0034 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0318 -0.0001 0.0000 0.0000 -0.0000 330. (0.03781) BD*( 1)Fe 1 - C 6 ( 72.80%) 0.8533*Fe 1 s( 25.16%)p 2.21( 55.68%)d 0.76( 19.15%) f 0.00( 0.02%)g 0.00( 0.00%) -0.0000 -0.0000 -0.0080 0.5014 0.0105 0.0009 0.0000 0.0003 0.5982 0.0065 0.0003 -0.0000 -0.0002 -0.3454 -0.0037 -0.0002 0.0000 0.0053 0.2820 -0.0017 0.0087 -0.2378 -0.0240 -0.0013 -0.0053 0.2908 0.0171 -0.0054 0.0055 -0.1679 -0.0099 0.0031 -0.0032 0.1373 0.0139 0.0007 0.0031 -0.0404 -0.0196 -0.0029 -0.0025 -0.0061 -0.0001 -0.0048 -0.0001 0.0028 0.0001 0.0021 0.0003 -0.0037 -0.0005 -0.0000 -0.0000 -0.0080 -0.0009 0.0006 -0.0003 0.0002 -0.0001 0.0002 -0.0000 -0.0002 -0.0005 -0.0009 ( 27.20%) -0.5215* C 6 s( 67.30%)p 0.49( 32.67%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0002 0.8187 0.0525 -0.0018 -0.0002 -0.4942 0.0199 0.0100 0.2853 -0.0115 -0.0058 -0.0200 0.0009 0.0025 0.0021 -0.0084 -0.0018 0.0026 0.0010 -0.0015 -0.0012 0.0048 -0.0003 -0.0070 0.0026 0.0068 -0.0039 -0.0015 0.0027 0.0000 0.0100 331. (0.02455) BD*( 1) C 2 - O 3 ( 70.86%) 0.8418* C 2 s( 31.12%)p 2.21( 68.76%)d 0.00( 0.11%) f 0.00( 0.02%) -0.0001 0.5281 -0.1795 0.0046 0.0009 0.0000 0.0000 0.0000 0.7290 0.0556 0.0030 0.3910 0.0090 0.0063 0.0000 0.0000 0.0000 0.0000 0.0200 -0.0014 -0.0197 0.0123 -0.0100 0.0056 -0.0016 0.0000 -0.0078 -0.0017 0.0000 0.0000 -0.0111 ( 29.14%) -0.5398* O 3 s( 45.50%)p 1.18( 53.76%)d 0.02( 0.71%) f 0.00( 0.02%) 0.0000 0.6745 -0.0042 0.0016 0.0004 0.0000 0.0000 0.0000 -0.6996 0.0112 0.0050 0.2192 0.0004 0.0011 0.0000 0.0000 0.0000 0.0000 -0.0035 0.0006 -0.0718 -0.0017 -0.0437 -0.0009 0.0000 0.0000 0.0101 -0.0000 0.0000 0.0000 0.0121 332. (0.09857) BD*( 2) C 2 - O 3 ( 74.87%) 0.8653* C 2 s( 4.54%)p20.97( 95.25%)d 0.05( 0.21%) f 0.00( 0.00%) 0.0002 -0.2093 0.0400 -0.0003 -0.0003 0.0000 0.0000 0.0000 -0.3297 -0.0242 -0.0012 0.9182 0.0025 0.0070 0.0000 0.0000 0.0000 0.0000 0.0422 0.0016 0.0123 -0.0017 0.0116 -0.0011 0.0033 0.0000 0.0009 0.0046 0.0000 0.0000 0.0013 ( 25.13%) -0.5013* O 3 s( 4.20%)p22.66( 95.21%)d 0.13( 0.56%) f 0.01( 0.03%) -0.0000 -0.2050 0.0004 0.0002 -0.0002 0.0000 0.0000 0.0000 0.1054 -0.0031 -0.0023 0.9700 -0.0033 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0736 0.0007 0.0138 0.0008 -0.0027 0.0006 -0.0095 0.0000 0.0028 -0.0125 0.0000 0.0000 -0.0017 333. (0.07382) BD*( 3) C 2 - O 3 ( 74.89%) 0.8654* C 2 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) f 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 0.0029 0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0466 0.0024 0.0035 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0011 0.0000 0.0000 -0.0001 0.0055 0.0000 ( 25.11%) -0.5011* O 3 s( 0.00%)p 1.00( 99.42%)d 0.01( 0.55%) f 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9971 -0.0031 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0735 0.0009 -0.0096 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0038 0.0000 0.0000 0.0033 -0.0153 0.0000 334. (0.02455) BD*( 1) C 4 - O 7 ( 70.86%) 0.8418* C 4 s( 31.12%)p 2.21( 68.76%)d 0.00( 0.11%) f 0.00( 0.02%) -0.0001 0.5281 -0.1795 0.0046 0.0009 -0.6314 -0.0481 -0.0026 -0.3645 -0.0278 -0.0015 0.3910 0.0090 0.0063 0.0171 -0.0107 -0.0173 0.0012 -0.0100 0.0007 0.0099 -0.0062 -0.0100 0.0056 -0.0016 0.0067 0.0039 0.0009 0.0015 0.0000 -0.0111 ( 29.14%) -0.5398* O 7 s( 45.50%)p 1.18( 53.76%)d 0.02( 0.71%) f 0.00( 0.02%) 0.0000 0.6745 -0.0042 0.0016 0.0004 0.6059 -0.0097 -0.0043 0.3498 -0.0056 -0.0025 0.2192 0.0004 0.0011 0.0622 0.0015 0.0031 -0.0006 0.0018 -0.0003 0.0359 0.0009 -0.0437 -0.0009 0.0000 -0.0088 -0.0051 0.0000 0.0000 -0.0000 0.0121 335. (0.09857) BD*( 2) C 4 - O 7 ( 74.87%) 0.8653* C 4 s( 4.54%)p20.97( 95.25%)d 0.05( 0.21%) f 0.00( 0.00%) 0.0002 -0.2093 0.0400 -0.0003 -0.0003 0.2856 0.0209 0.0011 0.1649 0.0121 0.0006 0.9182 0.0025 0.0070 -0.0106 0.0014 -0.0365 -0.0014 -0.0211 -0.0008 -0.0061 0.0008 0.0116 -0.0011 0.0033 -0.0008 -0.0004 -0.0023 -0.0040 -0.0000 0.0013 ( 25.13%) -0.5013* O 7 s( 4.20%)p22.66( 95.21%)d 0.13( 0.56%) f 0.01( 0.03%) -0.0000 -0.2050 0.0004 0.0002 -0.0002 -0.0913 0.0027 0.0020 -0.0527 0.0015 0.0011 0.9700 -0.0033 -0.0008 -0.0120 -0.0007 0.0638 -0.0006 0.0368 -0.0004 -0.0069 -0.0004 -0.0027 0.0006 -0.0095 -0.0024 -0.0014 0.0062 0.0108 0.0000 -0.0017 336. (0.07382) BD*( 3) C 4 - O 7 ( 74.89%) 0.8654* C 4 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) f 0.00( 0.00%) 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.4994 -0.0015 -0.0043 0.8650 0.0026 0.0075 0.0000 0.0000 0.0000 -0.0233 -0.0012 -0.0017 0.0007 0.0030 -0.0013 0.0403 0.0021 0.0000 0.0000 0.0000 -0.0006 0.0010 -0.0000 0.0000 0.0055 0.0000 ( 25.11%) -0.5011* O 7 s( 0.00%)p 1.00( 99.42%)d 0.01( 0.55%) f 0.00( 0.03%) 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.4986 0.0016 0.0002 0.8635 -0.0027 -0.0003 0.0000 -0.0000 -0.0000 0.0367 -0.0005 0.0048 -0.0001 -0.0083 0.0001 -0.0636 0.0008 0.0000 0.0000 -0.0000 0.0019 -0.0033 0.0029 -0.0017 -0.0153 -0.0000 337. (0.13167) BD*( 1) C 5 - N 9 ( 70.63%) 0.8404* C 5 s( 19.60%)p 4.10( 80.31%)d 0.00( 0.08%) f 0.00( 0.01%) -0.0009 0.4382 0.0630 0.0053 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8959 0.0041 -0.0222 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0284 -0.0030 -0.0085 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0003 ( 29.37%) -0.5419* N 9 s( 57.73%)p 0.73( 42.24%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0000 0.7597 0.0117 -0.0042 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6498 0.0003 -0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0149 0.0029 0.0124 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 338. (0.02455) BD*( 1) C 6 - O 8 ( 70.86%) 0.8418* C 6 s( 31.12%)p 2.21( 68.76%)d 0.00( 0.11%) f 0.00( 0.02%) -0.0001 0.5281 -0.1795 0.0046 0.0009 0.6314 0.0481 0.0026 -0.3645 -0.0278 -0.0015 0.3910 0.0090 0.0063 -0.0171 0.0107 0.0173 -0.0012 -0.0100 0.0007 0.0099 -0.0062 -0.0100 0.0056 -0.0016 -0.0067 0.0039 0.0009 -0.0015 0.0000 -0.0111 ( 29.14%) -0.5398* O 8 s( 45.50%)p 1.18( 53.76%)d 0.02( 0.71%) f 0.00( 0.02%) 0.0000 0.6745 -0.0042 0.0016 0.0004 -0.6059 0.0097 0.0043 0.3498 -0.0056 -0.0025 0.2192 0.0004 0.0011 -0.0622 -0.0015 -0.0031 0.0006 0.0018 -0.0003 0.0359 0.0009 -0.0437 -0.0009 0.0000 0.0088 -0.0051 0.0000 -0.0000 -0.0000 0.0121 339. (0.09857) BD*( 2) C 6 - O 8 ( 74.87%) 0.8653* C 6 s( 4.54%)p20.97( 95.25%)d 0.05( 0.21%) f 0.00( 0.00%) 0.0002 -0.2093 0.0400 -0.0003 -0.0003 -0.2856 -0.0209 -0.0011 0.1649 0.0121 0.0006 0.9182 0.0025 0.0070 0.0106 -0.0014 0.0365 0.0014 -0.0211 -0.0008 -0.0061 0.0008 0.0116 -0.0011 0.0033 0.0008 -0.0004 -0.0023 0.0040 -0.0000 0.0013 ( 25.13%) -0.5013* O 8 s( 4.20%)p22.66( 95.21%)d 0.13( 0.56%) f 0.01( 0.03%) -0.0000 -0.2050 0.0004 0.0002 -0.0002 0.0913 -0.0027 -0.0020 -0.0527 0.0015 0.0011 0.9700 -0.0033 -0.0008 0.0120 0.0007 -0.0638 0.0006 0.0368 -0.0004 -0.0069 -0.0004 -0.0027 0.0006 -0.0095 0.0024 -0.0014 0.0062 -0.0108 0.0000 -0.0017 340. (0.07382) BD*( 3) C 6 - O 8 ( 74.89%) 0.8654* C 6 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) f 0.00( 0.00%) 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.4994 0.0015 0.0043 0.8650 0.0026 0.0075 -0.0000 -0.0000 -0.0000 0.0233 0.0012 0.0017 -0.0007 0.0030 -0.0013 0.0403 0.0021 -0.0000 0.0000 0.0000 0.0006 0.0010 -0.0000 -0.0000 -0.0055 0.0000 ( 25.11%) -0.5011* O 8 s( 0.00%)p 1.00( 99.42%)d 0.01( 0.55%) f 0.00( 0.03%) 0.0000 0.0000 -0.0000 0.0000 0.0000 0.4986 -0.0016 -0.0002 0.8635 -0.0027 -0.0003 -0.0000 0.0000 0.0000 -0.0367 0.0005 -0.0048 0.0001 -0.0083 0.0001 -0.0636 0.0008 0.0000 -0.0000 0.0000 -0.0019 -0.0033 0.0029 0.0017 0.0153 0.0000 341. (0.05706) BD*( 1) N 9 - N 10 ( 40.69%) 0.6379* N 9 s( 42.28%)p 1.36( 57.66%)d 0.00( 0.03%) f 0.00( 0.03%) -0.0001 0.6496 -0.0279 0.0039 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.7589 0.0248 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0163 0.0089 -0.0183 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 ( 59.31%) -0.7702* N 10 s( 17.57%)p 4.68( 82.28%)d 0.01( 0.14%) f 0.00( 0.01%) 0.0000 0.4167 -0.0450 -0.0005 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9069 -0.0179 0.0071 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0350 0.0147 0.0085 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 342. (0.26691) BD*( 2) N 9 - N 10 ( 45.46%) 0.6742* N 9 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.08%) f 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9992 -0.0176 -0.0040 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0288 -0.0037 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0202 0.0000 -0.0000 -0.0000 -0.0000 ( 54.54%) -0.7385* N 10 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.28%) f 0.00( 0.01%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9985 0.0137 0.0052 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0528 0.0033 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0085 0.0000 -0.0000 -0.0000 -0.0000 343. (0.26691) BD*( 3) N 9 - N 10 ( 45.46%) 0.6742* N 9 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.08%) f 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9992 -0.0176 -0.0040 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0001 -0.0000 0.0288 -0.0037 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0202 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 ( 54.54%) -0.7385* N 10 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.28%) f 0.00( 0.01%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9985 0.0137 0.0052 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0528 0.0033 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0085 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Fe 1 - C 2 78.0 90.0 67.2 90.0 10.8 91.8 270.0 10.2 2. BD ( 1)Fe 1 - C 4 78.0 210.0 67.2 210.0 10.8 91.8 30.0 10.2 4. BD ( 2)Fe 1 - C 5 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 5. BD ( 3)Fe 1 - C 5 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. BD ( 1)Fe 1 - C 6 78.0 330.0 67.2 330.0 10.8 91.8 150.0 10.2 7. BD ( 1) C 2 - O 3 83.0 90.0 62.7 90.0 20.3 72.1 270.0 24.9 8. BD ( 2) C 2 - O 3 83.0 90.0 159.1 90.0 76.0 174.1 270.0 77.1 9. BD ( 3) C 2 - O 3 83.0 90.0 90.0 0.0 90.0 90.0 0.0 90.0 10. BD ( 1) C 4 - O 7 83.0 210.0 62.7 210.0 20.3 72.1 30.0 24.9 11. BD ( 2) C 4 - O 7 83.0 210.0 159.1 210.0 76.0 174.1 30.0 77.1 12. BD ( 3) C 4 - O 7 83.0 210.0 90.0 120.0 90.0 90.0 120.0 90.0 14. BD ( 1) C 6 - O 8 83.0 330.0 62.7 330.0 20.3 72.1 150.0 24.9 15. BD ( 2) C 6 - O 8 83.0 330.0 159.1 330.0 76.0 174.1 150.0 77.1 16. BD ( 3) C 6 - O 8 83.0 330.0 90.0 60.0 90.0 90.0 60.0 90.0 18. BD ( 2) N 9 - N 10 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 19. BD ( 3) N 9 - N 10 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 41. LP ( 1) O 3 -- -- 84.1 90.0 -- -- -- -- 42. LP ( 1) O 7 -- -- 84.1 210.0 -- -- -- -- 43. LP ( 1) O 8 -- -- 84.1 330.0 -- -- -- -- 342. BD*( 2) N 9 - N 10 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 343. BD*( 3) N 9 - N 10 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Fe 1 - C 2 / 92. RY*( 2) C 2 0.67 2.53 0.037 1. BD ( 1)Fe 1 - C 2 /117. RY*( 1) O 3 2.33 2.06 0.063 1. BD ( 1)Fe 1 - C 2 /118. RY*( 2) O 3 0.64 1.66 0.030 1. BD ( 1)Fe 1 - C 2 /144. RY*( 2) C 4 0.62 2.53 0.036 1. BD ( 1)Fe 1 - C 2 /196. RY*( 2) C 6 0.62 2.53 0.036 1. BD ( 1)Fe 1 - C 2 /325. BD*( 1)Fe 1 - C 2 0.52 1.03 0.021 1. BD ( 1)Fe 1 - C 2 /326. BD*( 1)Fe 1 - C 4 0.90 1.03 0.027 1. BD ( 1)Fe 1 - C 2 /327. BD*( 1)Fe 1 - C 5 2.79 1.19 0.052 1. BD ( 1)Fe 1 - C 2 /329. BD*( 3)Fe 1 - C 5 6.19 0.79 0.062 1. BD ( 1)Fe 1 - C 2 /330. BD*( 1)Fe 1 - C 6 0.90 1.03 0.027 1. BD ( 1)Fe 1 - C 2 /331. BD*( 1) C 2 - O 3 1.08 1.40 0.035 1. BD ( 1)Fe 1 - C 2 /332. BD*( 2) C 2 - O 3 0.85 0.79 0.023 1. BD ( 1)Fe 1 - C 2 /336. BD*( 3) C 4 - O 7 0.71 0.73 0.020 1. BD ( 1)Fe 1 - C 2 /337. BD*( 1) C 5 - N 9 6.89 0.93 0.073 1. BD ( 1)Fe 1 - C 2 /340. BD*( 3) C 6 - O 8 0.71 0.73 0.020 2. BD ( 1)Fe 1 - C 4 / 92. RY*( 2) C 2 0.62 2.53 0.036 2. BD ( 1)Fe 1 - C 4 /144. RY*( 2) C 4 0.67 2.53 0.037 2. BD ( 1)Fe 1 - C 4 /196. RY*( 2) C 6 0.62 2.53 0.036 2. BD ( 1)Fe 1 - C 4 /221. RY*( 1) O 7 2.33 2.06 0.063 2. BD ( 1)Fe 1 - C 4 /222. RY*( 2) O 7 0.64 1.66 0.030 2. BD ( 1)Fe 1 - C 4 /325. BD*( 1)Fe 1 - C 2 0.90 1.03 0.027 2. BD ( 1)Fe 1 - C 4 /326. BD*( 1)Fe 1 - C 4 0.52 1.03 0.021 2. BD ( 1)Fe 1 - C 4 /327. BD*( 1)Fe 1 - C 5 2.79 1.19 0.052 2. BD ( 1)Fe 1 - C 4 /328. BD*( 2)Fe 1 - C 5 4.64 0.79 0.054 2. BD ( 1)Fe 1 - C 4 /329. BD*( 3)Fe 1 - C 5 1.55 0.79 0.031 2. BD ( 1)Fe 1 - C 4 /330. BD*( 1)Fe 1 - C 6 0.90 1.03 0.027 2. BD ( 1)Fe 1 - C 4 /333. BD*( 3) C 2 - O 3 0.71 0.73 0.020 2. BD ( 1)Fe 1 - C 4 /334. BD*( 1) C 4 - O 7 1.08 1.40 0.035 2. BD ( 1)Fe 1 - C 4 /335. BD*( 2) C 4 - O 7 0.85 0.79 0.023 2. BD ( 1)Fe 1 - C 4 /337. BD*( 1) C 5 - N 9 6.89 0.93 0.073 2. BD ( 1)Fe 1 - C 4 /340. BD*( 3) C 6 - O 8 0.71 0.73 0.020 3. BD ( 1)Fe 1 - C 5 /273. RY*( 1) N 9 1.30 1.41 0.040 3. BD ( 1)Fe 1 - C 5 /276. RY*( 4) N 9 1.11 2.45 0.049 3. BD ( 1)Fe 1 - C 5 /325. BD*( 1)Fe 1 - C 2 0.79 1.15 0.028 3. BD ( 1)Fe 1 - C 5 /326. BD*( 1)Fe 1 - C 4 0.79 1.15 0.028 3. BD ( 1)Fe 1 - C 5 /327. BD*( 1)Fe 1 - C 5 2.79 1.32 0.056 3. BD ( 1)Fe 1 - C 5 /330. BD*( 1)Fe 1 - C 6 0.79 1.15 0.028 3. BD ( 1)Fe 1 - C 5 /331. BD*( 1) C 2 - O 3 2.89 1.52 0.062 3. BD ( 1)Fe 1 - C 5 /332. BD*( 2) C 2 - O 3 2.72 0.91 0.045 3. BD ( 1)Fe 1 - C 5 /334. BD*( 1) C 4 - O 7 2.89 1.52 0.062 3. BD ( 1)Fe 1 - C 5 /335. BD*( 2) C 4 - O 7 2.72 0.91 0.045 3. BD ( 1)Fe 1 - C 5 /337. BD*( 1) C 5 - N 9 1.35 1.05 0.034 3. BD ( 1)Fe 1 - C 5 /338. BD*( 1) C 6 - O 8 2.89 1.52 0.062 3. BD ( 1)Fe 1 - C 5 /339. BD*( 2) C 6 - O 8 2.72 0.91 0.045 3. BD ( 1)Fe 1 - C 5 /341. BD*( 1) N 9 - N 10 12.31 1.07 0.106 4. BD ( 2)Fe 1 - C 5 / 54. RY*( 10)Fe 1 0.87 2.84 0.049 4. BD ( 2)Fe 1 - C 5 /144. RY*( 2) C 4 1.11 2.17 0.048 4. BD ( 2)Fe 1 - C 5 /169. RY*( 1) C 5 1.21 1.07 0.035 4. BD ( 2)Fe 1 - C 5 /179. RY*( 11) C 5 0.55 2.21 0.034 4. BD ( 2)Fe 1 - C 5 /196. RY*( 2) C 6 1.11 2.17 0.048 4. BD ( 2)Fe 1 - C 5 /274. RY*( 2) N 9 2.01 1.68 0.057 4. BD ( 2)Fe 1 - C 5 /326. BD*( 1)Fe 1 - C 4 12.20 0.67 0.088 4. BD ( 2)Fe 1 - C 5 /328. BD*( 2)Fe 1 - C 5 0.51 0.43 0.014 4. BD ( 2)Fe 1 - C 5 /330. BD*( 1)Fe 1 - C 6 12.20 0.67 0.088 4. BD ( 2)Fe 1 - C 5 /333. BD*( 3) C 2 - O 3 8.90 0.37 0.055 4. BD ( 2)Fe 1 - C 5 /335. BD*( 2) C 4 - O 7 3.06 0.43 0.035 4. BD ( 2)Fe 1 - C 5 /336. BD*( 3) C 4 - O 7 2.22 0.37 0.028 4. BD ( 2)Fe 1 - C 5 /339. BD*( 2) C 6 - O 8 3.06 0.43 0.035 4. BD ( 2)Fe 1 - C 5 /340. BD*( 3) C 6 - O 8 2.22 0.37 0.028 4. BD ( 2)Fe 1 - C 5 /343. BD*( 3) N 9 - N 10 52.70 0.19 0.092 5. BD ( 3)Fe 1 - C 5 / 53. RY*( 9)Fe 1 0.87 2.84 0.049 5. BD ( 3)Fe 1 - C 5 / 92. RY*( 2) C 2 1.48 2.17 0.056 5. BD ( 3)Fe 1 - C 5 /170. RY*( 2) C 5 1.21 1.07 0.035 5. BD ( 3)Fe 1 - C 5 /178. RY*( 10) C 5 0.55 2.21 0.034 5. BD ( 3)Fe 1 - C 5 /275. RY*( 3) N 9 2.01 1.68 0.057 5. BD ( 3)Fe 1 - C 5 /325. BD*( 1)Fe 1 - C 2 16.27 0.67 0.102 5. BD ( 3)Fe 1 - C 5 /326. BD*( 1)Fe 1 - C 4 4.07 0.67 0.051 5. BD ( 3)Fe 1 - C 5 /329. BD*( 3)Fe 1 - C 5 0.51 0.43 0.014 5. BD ( 3)Fe 1 - C 5 /330. BD*( 1)Fe 1 - C 6 4.07 0.67 0.051 5. BD ( 3)Fe 1 - C 5 /332. BD*( 2) C 2 - O 3 4.08 0.43 0.040 5. BD ( 3)Fe 1 - C 5 /335. BD*( 2) C 4 - O 7 1.02 0.43 0.020 5. BD ( 3)Fe 1 - C 5 /336. BD*( 3) C 4 - O 7 6.67 0.37 0.048 5. BD ( 3)Fe 1 - C 5 /339. BD*( 2) C 6 - O 8 1.02 0.43 0.020 5. BD ( 3)Fe 1 - C 5 /340. BD*( 3) C 6 - O 8 6.67 0.37 0.048 5. BD ( 3)Fe 1 - C 5 /342. BD*( 2) N 9 - N 10 52.70 0.19 0.092 6. BD ( 1)Fe 1 - C 6 / 92. RY*( 2) C 2 0.62 2.53 0.036 6. BD ( 1)Fe 1 - C 6 /144. RY*( 2) C 4 0.62 2.53 0.036 6. BD ( 1)Fe 1 - C 6 /196. RY*( 2) C 6 0.67 2.53 0.037 6. BD ( 1)Fe 1 - C 6 /247. RY*( 1) O 8 2.33 2.06 0.063 6. BD ( 1)Fe 1 - C 6 /248. RY*( 2) O 8 0.64 1.66 0.030 6. BD ( 1)Fe 1 - C 6 /325. BD*( 1)Fe 1 - C 2 0.90 1.03 0.027 6. BD ( 1)Fe 1 - C 6 /326. BD*( 1)Fe 1 - C 4 0.90 1.03 0.027 6. BD ( 1)Fe 1 - C 6 /327. BD*( 1)Fe 1 - C 5 2.79 1.19 0.052 6. BD ( 1)Fe 1 - C 6 /328. BD*( 2)Fe 1 - C 5 4.64 0.79 0.054 6. BD ( 1)Fe 1 - C 6 /329. BD*( 3)Fe 1 - C 5 1.55 0.79 0.031 6. BD ( 1)Fe 1 - C 6 /330. BD*( 1)Fe 1 - C 6 0.52 1.03 0.021 6. BD ( 1)Fe 1 - C 6 /333. BD*( 3) C 2 - O 3 0.71 0.73 0.020 6. BD ( 1)Fe 1 - C 6 /336. BD*( 3) C 4 - O 7 0.71 0.73 0.020 6. BD ( 1)Fe 1 - C 6 /337. BD*( 1) C 5 - N 9 6.89 0.93 0.073 6. BD ( 1)Fe 1 - C 6 /338. BD*( 1) C 6 - O 8 1.08 1.40 0.035 6. BD ( 1)Fe 1 - C 6 /339. BD*( 2) C 6 - O 8 0.85 0.79 0.023 7. BD ( 1) C 2 - O 3 / 91. RY*( 1) C 2 1.12 2.28 0.045 7. BD ( 1) C 2 - O 3 /332. BD*( 2) C 2 - O 3 0.96 1.48 0.035 8. BD ( 2) C 2 - O 3 / 46. RY*( 2)Fe 1 0.51 1.70 0.026 8. BD ( 2) C 2 - O 3 /331. BD*( 1) C 2 - O 3 0.73 1.38 0.028 9. BD ( 3) C 2 - O 3 / 45. RY*( 1)Fe 1 0.79 1.62 0.032 10. BD ( 1) C 4 - O 7 /143. RY*( 1) C 4 1.12 2.28 0.045 10. BD ( 1) C 4 - O 7 /335. BD*( 2) C 4 - O 7 0.96 1.48 0.035 11. BD ( 2) C 4 - O 7 /334. BD*( 1) C 4 - O 7 0.73 1.38 0.028 12. BD ( 3) C 4 - O 7 / 46. RY*( 2)Fe 1 0.60 1.62 0.028 13. BD ( 1) C 5 - N 9 / 47. RY*( 3)Fe 1 0.66 1.73 0.030 13. BD ( 1) C 5 - N 9 /301. RY*( 3) N 10 2.53 3.97 0.090 13. BD ( 1) C 5 - N 9 /337. BD*( 1) C 5 - N 9 1.51 1.25 0.040 13. BD ( 1) C 5 - N 9 /341. BD*( 1) N 9 - N 10 2.38 1.27 0.050 14. BD ( 1) C 6 - O 8 /195. RY*( 1) C 6 1.12 2.28 0.045 14. BD ( 1) C 6 - O 8 /339. BD*( 2) C 6 - O 8 0.96 1.48 0.035 15. BD ( 2) C 6 - O 8 /338. BD*( 1) C 6 - O 8 0.73 1.38 0.028 16. BD ( 3) C 6 - O 8 / 46. RY*( 2)Fe 1 0.60 1.62 0.028 17. BD ( 1) N 9 - N 10 /171. RY*( 3) C 5 0.75 3.72 0.047 17. BD ( 1) N 9 - N 10 /173. RY*( 5) C 5 0.88 3.13 0.047 17. BD ( 1) N 9 - N 10 /327. BD*( 1)Fe 1 - C 5 0.89 1.54 0.033 18. BD ( 2) N 9 - N 10 /170. RY*( 2) C 5 1.83 1.25 0.043 18. BD ( 2) N 9 - N 10 /329. BD*( 3)Fe 1 - C 5 6.86 0.61 0.058 19. BD ( 3) N 9 - N 10 /169. RY*( 1) C 5 1.83 1.25 0.043 19. BD ( 3) N 9 - N 10 /328. BD*( 2)Fe 1 - C 5 6.86 0.61 0.058 20. CR ( 1)Fe 1 /327. BD*( 1)Fe 1 - C 5 0.74 258.14 0.391 20. CR ( 1)Fe 1 /337. BD*( 1) C 5 - N 9 2.37 257.88 0.722 21. CR ( 2)Fe 1 /172. RY*( 4) C 5 1.00 30.86 0.157 21. CR ( 2)Fe 1 /327. BD*( 1)Fe 1 - C 5 3.19 29.92 0.277 21. CR ( 2)Fe 1 /331. BD*( 1) C 2 - O 3 0.99 30.12 0.155 21. CR ( 2)Fe 1 /334. BD*( 1) C 4 - O 7 0.99 30.12 0.155 21. CR ( 2)Fe 1 /337. BD*( 1) C 5 - N 9 10.72 29.66 0.521 21. CR ( 2)Fe 1 /338. BD*( 1) C 6 - O 8 0.99 30.12 0.155 22. CR ( 3)Fe 1 / 91. RY*( 1) C 2 1.24 6.03 0.077 22. CR ( 3)Fe 1 /143. RY*( 1) C 4 1.24 6.03 0.077 22. CR ( 3)Fe 1 /172. RY*( 4) C 5 4.19 6.58 0.149 22. CR ( 3)Fe 1 /195. RY*( 1) C 6 1.24 6.03 0.077 22. CR ( 3)Fe 1 /327. BD*( 1)Fe 1 - C 5 17.41 5.64 0.280 22. CR ( 3)Fe 1 /331. BD*( 1) C 2 - O 3 5.61 5.84 0.162 22. CR ( 3)Fe 1 /334. BD*( 1) C 4 - O 7 5.61 5.84 0.162 22. CR ( 3)Fe 1 /337. BD*( 1) C 5 - N 9 50.67 5.37 0.478 22. CR ( 3)Fe 1 /338. BD*( 1) C 6 - O 8 5.61 5.84 0.162 24. CR ( 5)Fe 1 /333. BD*( 3) C 2 - O 3 0.58 2.55 0.035 24. CR ( 5)Fe 1 /334. BD*( 1) C 4 - O 7 1.33 3.22 0.059 24. CR ( 5)Fe 1 /338. BD*( 1) C 6 - O 8 1.33 3.22 0.059 26. CR ( 7)Fe 1 /331. BD*( 1) C 2 - O 3 1.77 3.22 0.068 28. CR ( 9)Fe 1 /325. BD*( 1)Fe 1 - C 2 0.90 2.85 0.045 28. CR ( 9)Fe 1 /326. BD*( 1)Fe 1 - C 4 0.90 2.85 0.045 28. CR ( 9)Fe 1 /327. BD*( 1)Fe 1 - C 5 3.58 3.02 0.093 28. CR ( 9)Fe 1 /330. BD*( 1)Fe 1 - C 6 0.90 2.85 0.045 28. CR ( 9)Fe 1 /337. BD*( 1) C 5 - N 9 7.43 2.75 0.132 29. CR ( 1) C 2 /120. RY*( 4) O 3 1.32 11.52 0.110 30. CR ( 1) O 3 / 91. RY*( 1) C 2 6.30 20.36 0.321 30. CR ( 1) O 3 / 92. RY*( 2) C 2 0.73 21.31 0.112 30. CR ( 1) O 3 /325. BD*( 1)Fe 1 - C 2 0.58 19.81 0.097 31. CR ( 1) C 4 /224. RY*( 4) O 7 1.32 11.52 0.110 32. CR ( 1) C 5 /273. RY*( 1) N 9 1.02 11.06 0.095 32. CR ( 1) C 5 /327. BD*( 1)Fe 1 - C 5 4.19 10.96 0.192 32. CR ( 1) C 5 /337. BD*( 1) C 5 - N 9 5.74 10.70 0.229 32. CR ( 1) C 5 /341. BD*( 1) N 9 - N 10 2.91 10.71 0.160 33. CR ( 1) C 6 /250. RY*( 4) O 8 1.32 11.52 0.110 34. CR ( 1) O 7 /143. RY*( 1) C 4 6.30 20.36 0.321 34. CR ( 1) O 7 /144. RY*( 2) C 4 0.73 21.31 0.112 34. CR ( 1) O 7 /326. BD*( 1)Fe 1 - C 4 0.58 19.81 0.097 35. CR ( 1) O 8 /195. RY*( 1) C 6 6.30 20.36 0.321 35. CR ( 1) O 8 /196. RY*( 2) C 6 0.73 21.31 0.112 35. CR ( 1) O 8 /330. BD*( 1)Fe 1 - C 6 0.58 19.81 0.097 36. CR ( 1) N 9 /172. RY*( 4) C 5 1.35 16.31 0.133 36. CR ( 1) N 9 /327. BD*( 1)Fe 1 - C 5 0.57 15.37 0.084 36. CR ( 1) N 9 /341. BD*( 1) N 9 - N 10 1.09 15.12 0.116 37. CR ( 1) N 10 /273. RY*( 1) N 9 1.76 15.44 0.148 37. CR ( 1) N 10 /337. BD*( 1) C 5 - N 9 2.70 15.08 0.186 38. LP ( 1)Fe 1 / 45. RY*( 1)Fe 1 0.50 1.43 0.025 38. LP ( 1)Fe 1 / 94. RY*( 4) C 2 1.53 1.73 0.047 38. LP ( 1)Fe 1 /143. RY*( 1) C 4 1.79 1.30 0.044 38. LP ( 1)Fe 1 /144. RY*( 2) C 4 2.48 2.25 0.068 38. LP ( 1)Fe 1 /145. RY*( 3) C 4 2.11 1.51 0.052 38. LP ( 1)Fe 1 /169. RY*( 1) C 5 6.37 1.15 0.078 38. LP ( 1)Fe 1 /195. RY*( 1) C 6 1.79 1.30 0.044 38. LP ( 1)Fe 1 /196. RY*( 2) C 6 2.48 2.25 0.068 38. LP ( 1)Fe 1 /197. RY*( 3) C 6 2.11 1.51 0.052 38. LP ( 1)Fe 1 /333. BD*( 3) C 2 - O 3 11.20 0.45 0.064 38. LP ( 1)Fe 1 /335. BD*( 2) C 4 - O 7 1.94 0.51 0.028 38. LP ( 1)Fe 1 /336. BD*( 3) C 4 - O 7 2.80 0.45 0.032 38. LP ( 1)Fe 1 /339. BD*( 2) C 6 - O 8 1.94 0.51 0.028 38. LP ( 1)Fe 1 /340. BD*( 3) C 6 - O 8 2.80 0.45 0.032 39. LP ( 2)Fe 1 / 46. RY*( 2)Fe 1 0.50 1.43 0.025 39. LP ( 2)Fe 1 / 91. RY*( 1) C 2 2.38 1.30 0.051 39. LP ( 2)Fe 1 / 92. RY*( 2) C 2 3.30 2.25 0.079 39. LP ( 2)Fe 1 / 93. RY*( 3) C 2 2.81 1.51 0.060 39. LP ( 2)Fe 1 /143. RY*( 1) C 4 0.60 1.30 0.025 39. LP ( 2)Fe 1 /144. RY*( 2) C 4 0.83 2.25 0.039 39. LP ( 2)Fe 1 /145. RY*( 3) C 4 0.70 1.51 0.030 39. LP ( 2)Fe 1 /146. RY*( 4) C 4 1.15 1.73 0.041 39. LP ( 2)Fe 1 /170. RY*( 2) C 5 6.37 1.15 0.078 39. LP ( 2)Fe 1 /195. RY*( 1) C 6 0.60 1.30 0.025 39. LP ( 2)Fe 1 /196. RY*( 2) C 6 0.83 2.25 0.039 39. LP ( 2)Fe 1 /197. RY*( 3) C 6 0.70 1.51 0.030 39. LP ( 2)Fe 1 /198. RY*( 4) C 6 1.15 1.73 0.041 39. LP ( 2)Fe 1 /332. BD*( 2) C 2 - O 3 2.59 0.51 0.032 39. LP ( 2)Fe 1 /335. BD*( 2) C 4 - O 7 0.65 0.51 0.016 39. LP ( 2)Fe 1 /336. BD*( 3) C 4 - O 7 8.40 0.45 0.055 39. LP ( 2)Fe 1 /339. BD*( 2) C 6 - O 8 0.65 0.51 0.016 39. LP ( 2)Fe 1 /340. BD*( 3) C 6 - O 8 8.40 0.45 0.055 40. LP ( 3)Fe 1 / 50. RY*( 6)Fe 1 1.34 1.51 0.043 40. LP ( 3)Fe 1 / 51. RY*( 7)Fe 1 1.16 2.73 0.053 40. LP ( 3)Fe 1 / 91. RY*( 1) C 2 0.57 1.31 0.026 40. LP ( 3)Fe 1 / 92. RY*( 2) C 2 1.97 2.26 0.063 40. LP ( 3)Fe 1 /143. RY*( 1) C 4 0.57 1.31 0.026 40. LP ( 3)Fe 1 /144. RY*( 2) C 4 1.97 2.26 0.063 40. LP ( 3)Fe 1 /171. RY*( 3) C 5 12.48 3.10 0.186 40. LP ( 3)Fe 1 /176. RY*( 8) C 5 0.67 2.39 0.038 40. LP ( 3)Fe 1 /182. RY*( 14) C 5 0.62 3.94 0.047 40. LP ( 3)Fe 1 /187. RY*( 19) C 5 0.71 21.82 0.118 40. LP ( 3)Fe 1 /195. RY*( 1) C 6 0.57 1.31 0.026 40. LP ( 3)Fe 1 /196. RY*( 2) C 6 1.97 2.26 0.063 40. LP ( 3)Fe 1 /327. BD*( 1)Fe 1 - C 5 1.68 0.92 0.037 40. LP ( 3)Fe 1 /331. BD*( 1) C 2 - O 3 0.63 1.12 0.025 40. LP ( 3)Fe 1 /332. BD*( 2) C 2 - O 3 5.60 0.51 0.049 40. LP ( 3)Fe 1 /334. BD*( 1) C 4 - O 7 0.63 1.12 0.025 40. LP ( 3)Fe 1 /335. BD*( 2) C 4 - O 7 5.60 0.51 0.049 40. LP ( 3)Fe 1 /337. BD*( 1) C 5 - N 9 12.06 0.66 0.081 40. LP ( 3)Fe 1 /338. BD*( 1) C 6 - O 8 0.63 1.12 0.025 40. LP ( 3)Fe 1 /339. BD*( 2) C 6 - O 8 5.60 0.51 0.049 41. LP ( 1) O 3 / 91. RY*( 1) C 2 16.62 1.80 0.154 41. LP ( 1) O 3 / 92. RY*( 2) C 2 1.31 2.75 0.054 41. LP ( 1) O 3 /117. RY*( 1) O 3 0.77 2.28 0.038 41. LP ( 1) O 3 /121. RY*( 5) O 3 0.65 5.31 0.053 41. LP ( 1) O 3 /325. BD*( 1)Fe 1 - C 2 2.78 1.25 0.053 42. LP ( 1) O 7 /143. RY*( 1) C 4 16.62 1.80 0.154 42. LP ( 1) O 7 /144. RY*( 2) C 4 1.31 2.75 0.054 42. LP ( 1) O 7 /221. RY*( 1) O 7 0.77 2.28 0.038 42. LP ( 1) O 7 /227. RY*( 7) O 7 0.65 4.65 0.049 42. LP ( 1) O 7 /326. BD*( 1)Fe 1 - C 4 2.78 1.25 0.053 43. LP ( 1) O 8 /195. RY*( 1) C 6 16.62 1.80 0.154 43. LP ( 1) O 8 /196. RY*( 2) C 6 1.31 2.75 0.054 43. LP ( 1) O 8 /247. RY*( 1) O 8 0.77 2.28 0.038 43. LP ( 1) O 8 /253. RY*( 7) O 8 0.65 4.65 0.049 43. LP ( 1) O 8 /330. BD*( 1)Fe 1 - C 6 2.78 1.25 0.053 44. LP ( 1) N 10 /273. RY*( 1) N 9 3.93 1.45 0.068 44. LP ( 1) N 10 /337. BD*( 1) C 5 - N 9 14.61 1.09 0.116 337. BD*( 1) C 5 - N 9 /171. RY*( 3) C 5 1.17 2.44 0.180 337. BD*( 1) C 5 - N 9 /172. RY*( 4) C 5 2.03 1.20 0.171 337. BD*( 1) C 5 - N 9 /273. RY*( 1) N 9 0.57 0.36 0.048 337. BD*( 1) C 5 - N 9 /276. RY*( 4) N 9 1.25 1.40 0.145 337. BD*( 1) C 5 - N 9 /341. BD*( 1) N 9 - N 10 278.06 0.01 0.178 342. BD*( 2) N 9 - N 10 /279. RY*( 7) N 9 1.13 1.42 0.098 342. BD*( 2) N 9 - N 10 /300. RY*( 2) N 10 1.98 0.71 0.091 342. BD*( 2) N 9 - N 10 /329. BD*( 3)Fe 1 - C 5 4.50 0.23 0.073 343. BD*( 3) N 9 - N 10 /278. RY*( 6) N 9 1.13 1.42 0.098 343. BD*( 3) N 9 - N 10 /299. RY*( 1) N 10 1.98 0.71 0.091 343. BD*( 3) N 9 - N 10 /328. BD*( 2)Fe 1 - C 5 4.50 0.23 0.073 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4N2O3Fe) 1. BD ( 1)Fe 1 - C 2 1.95006 -0.65120 337(v),329(g),327(g),117(v) 331(g),326(g),330(g),332(g) 336(v),340(v),92(g),118(v) 144(v),196(v),325(g) 2. BD ( 1)Fe 1 - C 4 1.95006 -0.65120 337(v),328(g),327(g),221(v) 329(g),334(g),325(g),330(g) 335(g),333(v),340(v),144(g) 222(v),92(v),196(v),326(g) 3. BD ( 1)Fe 1 - C 5 1.82178 -0.77352 341(v),331(v),334(v),338(v) 327(g),332(v),335(v),339(v) 273(v),337(g),276(v),325(g) 326(g),330(g) 4. BD ( 2)Fe 1 - C 5 1.63806 -0.29106 343(v),326(g),330(g),333(v) 335(v),339(v),336(v),340(v) 274(v),169(g),144(v),196(v) 54(g),179(g) 5. BD ( 3)Fe 1 - C 5 1.63806 -0.29106 342(v),325(g),336(v),340(v) 326(g),330(g),332(v),275(v) 92(v),170(g),335(v),339(v) 53(g),178(g) 6. BD ( 1)Fe 1 - C 6 1.95006 -0.65120 337(v),328(g),327(g),247(v) 329(g),338(g),325(g),326(g) 339(g),333(v),336(v),196(g) 248(v),92(v),144(v),330(g) 7. BD ( 1) C 2 - O 3 1.99801 -1.34067 91(g),332(g) 8. BD ( 2) C 2 - O 3 1.99609 -0.63713 331(g),46(v) 9. BD ( 3) C 2 - O 3 1.99695 -0.55910 45(v) 10. BD ( 1) C 4 - O 7 1.99801 -1.34067 143(g),335(g) 11. BD ( 2) C 4 - O 7 1.99609 -0.63713 334(g) 12. BD ( 3) C 4 - O 7 1.99695 -0.55910 46(v) 13. BD ( 1) C 5 - N 9 1.98773 -0.97183 301(v),341(g),337(g),47(v) 14. BD ( 1) C 6 - O 8 1.99801 -1.34067 195(g),339(g) 15. BD ( 2) C 6 - O 8 1.99609 -0.63713 338(g) 16. BD ( 3) C 6 - O 8 1.99695 -0.55910 46(v) 17. BD ( 1) N 9 - N 10 1.99446 -0.99658 327(v),173(v),171(v) 18. BD ( 2) N 9 - N 10 1.97444 -0.47071 329(v),170(v) 19. BD ( 3) N 9 - N 10 1.97444 -0.47071 328(v),169(v) 20. CR ( 1)Fe 1 2.00000 -257.59625 337(v),327(g) 21. CR ( 2)Fe 1 1.99999 -29.37410 337(v),327(g),172(v),331(v) 334(v),338(v) 22. CR ( 3)Fe 1 1.97297 -5.09251 337(v),327(g),331(v),334(v) 338(v),172(v),91(v),143(v) 195(v) 23. CR ( 4)Fe 1 2.00000 -26.43244 24. CR ( 5)Fe 1 1.99595 -2.47723 334(v),338(v),333(v) 25. CR ( 6)Fe 1 2.00000 -26.43244 26. CR ( 7)Fe 1 1.99595 -2.47723 331(v) 27. CR ( 8)Fe 1 2.00000 -26.43904 28. CR ( 9)Fe 1 1.98592 -2.47328 337(v),327(g),325(g),326(g) 330(g) 29. CR ( 1) C 2 1.99936 -10.53081 120(v) 30. CR ( 1) O 3 1.99975 -19.42804 91(v),92(v),325(v) 31. CR ( 1) C 4 1.99936 -10.53081 224(v) 32. CR ( 1) C 5 1.99763 -10.41657 337(g),327(g),341(v),273(v) 33. CR ( 1) C 6 1.99936 -10.53081 250(v) 34. CR ( 1) O 7 1.99975 -19.42804 143(v),144(v),326(v) 35. CR ( 1) O 8 1.99975 -19.42804 195(v),196(v),330(v) 36. CR ( 1) N 9 1.99962 -14.82960 172(v),341(g),327(v) 37. CR ( 1) N 10 1.99982 -14.80224 337(v),273(v) 38. LP ( 1)Fe 1 1.89567 -0.36979 333(v),169(v),336(v),340(v) 144(v),196(v),145(v),197(v) 335(v),339(v),143(v),195(v) 94(v),45(g) 39. LP ( 2)Fe 1 1.89567 -0.36979 336(v),340(v),170(v),92(v) 93(v),332(v),91(v),146(v) 198(v),144(v),196(v),145(v) 197(v),335(v),339(v),143(v) 195(v),46(g) 40. LP ( 3)Fe 1 1.77557 -0.37645 171(v),337(v),332(v),335(v) 339(v),92(v),144(v),196(v) 327(g),50(g),51(g),187(v) 176(v),331(v),334(v),338(v) 182(v),91(v),143(v),195(v) 41. LP ( 1) O 3 1.97966 -0.86588 91(v),325(v),92(v),117(g) 121(g) 42. LP ( 1) O 7 1.97966 -0.86588 143(v),326(v),144(v),221(g) 227(g) 43. LP ( 1) O 8 1.97966 -0.86588 195(v),330(v),196(v),247(g) 253(g) 44. LP ( 1) N 10 1.97533 -0.80745 337(v),273(v) 45. RY*( 1)Fe 1 0.00211 1.06403 46. RY*( 2)Fe 1 0.00211 1.06403 47. RY*( 3)Fe 1 0.00107 0.76228 48. RY*( 4)Fe 1 0.00068 0.67772 49. RY*( 5)Fe 1 0.00068 0.67772 50. RY*( 6)Fe 1 0.00036 1.13747 51. RY*( 7)Fe 1 0.00017 2.35144 52. RY*( 8)Fe 1 0.00009 2.21481 53. RY*( 9)Fe 1 0.00008 2.54456 54. RY*( 10)Fe 1 0.00008 2.54456 55. RY*( 11)Fe 1 0.00006 2.49068 56. RY*( 12)Fe 1 0.00004 1.38750 57. RY*( 13)Fe 1 0.00004 1.38750 58. RY*( 14)Fe 1 0.00004 2.03811 59. RY*( 15)Fe 1 0.00002 3.24072 60. RY*( 16)Fe 1 0.00002 3.24072 61. RY*( 17)Fe 1 0.00000 3.40256 62. RY*( 18)Fe 1 0.00000 1.23117 63. RY*( 19)Fe 1 0.00000 1.37561 64. RY*( 20)Fe 1 0.00000 3.21220 65. RY*( 21)Fe 1 0.00000 1.71834 66. RY*( 22)Fe 1 0.00000 2.25158 67. RY*( 23)Fe 1 0.00000 2.54567 68. RY*( 24)Fe 1 0.00000 3.43298 69. RY*( 25)Fe 1 0.00000 9.63174 70. RY*( 26)Fe 1 0.00000 3.00894 71. RY*( 27)Fe 1 0.00000 9.56567 72. RY*( 28)Fe 1 0.00000 3.01215 73. RY*( 29)Fe 1 0.00000 9.56509 74. RY*( 30)Fe 1 0.00000 3.08797 75. RY*( 31)Fe 1 0.00000 9.24720 76. RY*( 32)Fe 1 0.00000 1.71667 77. RY*( 33)Fe 1 0.00000 9.23833 78. RY*( 34)Fe 1 0.00000 2.76243 79. RY*( 35)Fe 1 0.00000 9.49104 80. RY*( 36)Fe 1 0.00000 2.83756 81. RY*( 37)Fe 1 0.00000 9.28721 82. RY*( 38)Fe 1 0.00000 8.50692 83. RY*( 39)Fe 1 0.00000 8.43649 84. RY*( 40)Fe 1 0.00000 8.43615 85. RY*( 41)Fe 1 0.00000 8.60829 86. RY*( 42)Fe 1 0.00000 8.60833 87. RY*( 43)Fe 1 0.00000 8.57811 88. RY*( 44)Fe 1 0.00000 8.62028 89. RY*( 45)Fe 1 0.00000 8.59505 90. RY*( 46)Fe 1 0.00000 8.59430 91. RY*( 1) C 2 0.01982 0.93471 92. RY*( 2) C 2 0.00664 1.88070 93. RY*( 3) C 2 0.00389 1.14327 94. RY*( 4) C 2 0.00119 1.36393 95. RY*( 5) C 2 0.00074 2.51372 96. RY*( 6) C 2 0.00071 2.28604 97. RY*( 7) C 2 0.00005 2.93073 98. RY*( 8) C 2 0.00001 2.37083 99. RY*( 9) C 2 0.00001 1.13282 100. RY*( 10) C 2 0.00001 1.11924 101. RY*( 11) C 2 0.00002 1.78441 102. RY*( 12) C 2 0.00001 3.78251 103. RY*( 13) C 2 0.00001 1.71058 104. RY*( 14) C 2 0.00001 3.17636 105. RY*( 15) C 2 0.00000 2.64846 106. RY*( 16) C 2 0.00000 2.52332 107. RY*( 17) C 2 0.00001 2.57888 108. RY*( 18) C 2 0.00001 2.59490 109. RY*( 19) C 2 0.00000 17.77633 110. RY*( 20) C 2 0.00000 3.12770 111. RY*( 21) C 2 0.00000 2.72458 112. RY*( 22) C 2 0.00000 3.48480 113. RY*( 23) C 2 0.00000 3.38082 114. RY*( 24) C 2 0.00000 3.09033 115. RY*( 25) C 2 0.00000 3.73933 116. RY*( 26) C 2 0.00000 3.45647 117. RY*( 1) O 3 0.00175 1.41194 118. RY*( 2) O 3 0.00103 1.00814 119. RY*( 3) O 3 0.00078 0.83703 120. RY*( 4) O 3 0.00022 0.98835 121. RY*( 5) O 3 0.00004 4.44770 122. RY*( 6) O 3 0.00004 1.75869 123. RY*( 7) O 3 0.00002 1.72683 124. RY*( 8) O 3 0.00000 2.72089 125. RY*( 9) O 3 0.00000 2.72277 126. RY*( 10) O 3 0.00000 41.21074 127. RY*( 11) O 3 0.00000 6.27879 128. RY*( 12) O 3 0.00000 1.48972 129. RY*( 13) O 3 0.00000 6.10956 130. RY*( 14) O 3 0.00001 3.78945 131. RY*( 15) O 3 0.00000 6.29134 132. RY*( 16) O 3 0.00000 2.49127 133. RY*( 17) O 3 0.00000 6.42982 134. RY*( 18) O 3 0.00000 1.88241 135. RY*( 19) O 3 0.00000 6.23279 136. RY*( 20) O 3 0.00000 5.31223 137. RY*( 21) O 3 0.00000 5.12026 138. RY*( 22) O 3 0.00000 5.59281 139. RY*( 23) O 3 0.00000 5.47547 140. RY*( 24) O 3 0.00000 5.33657 141. RY*( 25) O 3 0.00000 5.64362 142. RY*( 26) O 3 0.00000 5.83610 143. RY*( 1) C 4 0.01982 0.93471 144. RY*( 2) C 4 0.00664 1.88070 145. RY*( 3) C 4 0.00389 1.14327 146. RY*( 4) C 4 0.00119 1.36393 147. RY*( 5) C 4 0.00074 2.51372 148. RY*( 6) C 4 0.00071 2.28604 149. RY*( 7) C 4 0.00005 2.93073 150. RY*( 8) C 4 0.00002 1.90974 151. RY*( 9) C 4 0.00002 1.34826 152. RY*( 10) C 4 0.00003 2.52123 153. RY*( 11) C 4 0.00000 2.59934 154. RY*( 12) C 4 0.00001 3.49286 155. RY*( 13) C 4 0.00000 2.99743 156. RY*( 14) C 4 0.00000 19.07562 157. RY*( 15) C 4 0.00001 2.33590 158. RY*( 16) C 4 0.00000 1.22688 159. RY*( 17) C 4 0.00000 2.40505 160. RY*( 18) C 4 0.00000 2.69132 161. RY*( 19) C 4 0.00001 1.55034 162. RY*( 20) C 4 0.00000 3.03352 163. RY*( 21) C 4 0.00000 3.06206 164. RY*( 22) C 4 0.00000 2.78468 165. RY*( 23) C 4 0.00000 3.14585 166. RY*( 24) C 4 0.00000 3.22460 167. RY*( 25) C 4 0.00000 3.67771 168. RY*( 26) C 4 0.00000 3.12030 169. RY*( 1) C 5 0.01057 0.78092 170. RY*( 2) C 5 0.01057 0.78092 171. RY*( 3) C 5 0.00971 2.72323 172. RY*( 4) C 5 0.00204 1.48281 173. RY*( 5) C 5 0.00072 2.12849 174. RY*( 6) C 5 0.00063 2.79672 175. RY*( 7) C 5 0.00063 2.79672 176. RY*( 8) C 5 0.00025 2.01078 177. RY*( 9) C 5 0.00013 2.84624 178. RY*( 10) C 5 0.00009 1.92380 179. RY*( 11) C 5 0.00009 1.92380 180. RY*( 12) C 5 0.00006 1.72010 181. RY*( 13) C 5 0.00006 1.72010 182. RY*( 14) C 5 0.00006 3.56240 183. RY*( 15) C 5 0.00000 2.19816 184. RY*( 16) C 5 0.00001 3.01498 185. RY*( 17) C 5 0.00001 2.75793 186. RY*( 18) C 5 0.00000 1.92316 187. RY*( 19) C 5 0.00000 21.44433 188. RY*( 20) C 5 0.00000 3.92317 189. RY*( 21) C 5 0.00000 3.51281 190. RY*( 22) C 5 0.00000 3.49474 191. RY*( 23) C 5 0.00000 2.92138 192. RY*( 24) C 5 0.00000 2.92126 193. RY*( 25) C 5 0.00000 2.68312 194. RY*( 26) C 5 0.00000 2.72636 195. RY*( 1) C 6 0.01982 0.93471 196. RY*( 2) C 6 0.00664 1.88070 197. RY*( 3) C 6 0.00389 1.14327 198. RY*( 4) C 6 0.00119 1.36393 199. RY*( 5) C 6 0.00074 2.51372 200. RY*( 6) C 6 0.00071 2.28604 201. RY*( 7) C 6 0.00005 2.93073 202. RY*( 8) C 6 0.00002 1.90974 203. RY*( 9) C 6 0.00002 1.34826 204. RY*( 10) C 6 0.00003 2.52123 205. RY*( 11) C 6 0.00000 2.59934 206. RY*( 12) C 6 0.00001 3.49286 207. RY*( 13) C 6 0.00000 2.99743 208. RY*( 14) C 6 0.00000 19.07562 209. RY*( 15) C 6 0.00001 2.33590 210. RY*( 16) C 6 0.00000 1.22688 211. RY*( 17) C 6 0.00000 2.40505 212. RY*( 18) C 6 0.00000 2.69132 213. RY*( 19) C 6 0.00001 1.55034 214. RY*( 20) C 6 0.00000 3.03352 215. RY*( 21) C 6 0.00000 3.06206 216. RY*( 22) C 6 0.00000 2.78468 217. RY*( 23) C 6 0.00000 3.14585 218. RY*( 24) C 6 0.00000 3.22460 219. RY*( 25) C 6 0.00000 3.67771 220. RY*( 26) C 6 0.00000 3.12030 221. RY*( 1) O 7 0.00175 1.41194 222. RY*( 2) O 7 0.00103 1.00814 223. RY*( 3) O 7 0.00078 0.83703 224. RY*( 4) O 7 0.00022 0.98835 225. RY*( 5) O 7 0.00004 3.01422 226. RY*( 6) O 7 0.00002 3.49747 227. RY*( 7) O 7 0.00002 3.78015 228. RY*( 8) O 7 0.00002 1.76718 229. RY*( 9) O 7 0.00000 2.72474 230. RY*( 10) O 7 0.00001 1.78301 231. RY*( 11) O 7 0.00000 6.38384 232. RY*( 12) O 7 0.00000 2.71980 233. RY*( 13) O 7 0.00000 6.23850 234. RY*( 14) O 7 0.00000 1.53980 235. RY*( 15) O 7 0.00000 6.15802 236. RY*( 16) O 7 0.00000 42.19213 237. RY*( 17) O 7 0.00000 6.31559 238. RY*( 18) O 7 0.00001 1.56859 239. RY*( 19) O 7 0.00000 6.20467 240. RY*( 20) O 7 0.00000 5.29941 241. RY*( 21) O 7 0.00000 5.38922 242. RY*( 22) O 7 0.00000 5.20807 243. RY*( 23) O 7 0.00000 5.36172 244. RY*( 24) O 7 0.00000 5.42633 245. RY*( 25) O 7 0.00000 5.64247 246. RY*( 26) O 7 0.00000 5.68488 247. RY*( 1) O 8 0.00175 1.41194 248. RY*( 2) O 8 0.00103 1.00814 249. RY*( 3) O 8 0.00078 0.83703 250. RY*( 4) O 8 0.00022 0.98835 251. RY*( 5) O 8 0.00004 3.01422 252. RY*( 6) O 8 0.00002 3.49747 253. RY*( 7) O 8 0.00002 3.78015 254. RY*( 8) O 8 0.00002 1.76718 255. RY*( 9) O 8 0.00000 2.72474 256. RY*( 10) O 8 0.00001 1.78301 257. RY*( 11) O 8 0.00000 6.38384 258. RY*( 12) O 8 0.00000 2.71980 259. RY*( 13) O 8 0.00000 6.23850 260. RY*( 14) O 8 0.00000 1.53980 261. RY*( 15) O 8 0.00000 6.15802 262. RY*( 16) O 8 0.00000 42.19213 263. RY*( 17) O 8 0.00000 6.31559 264. RY*( 18) O 8 0.00001 1.56859 265. RY*( 19) O 8 0.00000 6.20467 266. RY*( 20) O 8 0.00000 5.29941 267. RY*( 21) O 8 0.00000 5.38922 268. RY*( 22) O 8 0.00000 5.20807 269. RY*( 23) O 8 0.00000 5.36172 270. RY*( 24) O 8 0.00000 5.42633 271. RY*( 25) O 8 0.00000 5.64247 272. RY*( 26) O 8 0.00000 5.68488 273. RY*( 1) N 9 0.00979 0.63939 274. RY*( 2) N 9 0.00321 1.38423 275. RY*( 3) N 9 0.00321 1.38423 276. RY*( 4) N 9 0.00168 1.68002 277. RY*( 5) N 9 0.00034 3.85362 278. RY*( 6) N 9 0.00012 1.31753 279. RY*( 7) N 9 0.00012 1.31753 280. RY*( 8) N 9 0.00001 1.96435 281. RY*( 9) N 9 0.00000 3.65979 282. RY*( 10) N 9 0.00000 1.66324 283. RY*( 11) N 9 0.00000 3.85598 284. RY*( 12) N 9 0.00000 2.22013 285. RY*( 13) N 9 0.00000 4.63432 286. RY*( 14) N 9 0.00000 30.47918 287. RY*( 15) N 9 0.00000 4.63585 288. RY*( 16) N 9 0.00000 1.66257 289. RY*( 17) N 9 0.00000 3.85517 290. RY*( 18) N 9 0.00000 2.22015 291. RY*( 19) N 9 0.00000 5.31922 292. RY*( 20) N 9 0.00000 4.83258 293. RY*( 21) N 9 0.00000 4.54520 294. RY*( 22) N 9 0.00000 4.54513 295. RY*( 23) N 9 0.00000 3.95421 296. RY*( 24) N 9 0.00000 3.95421 297. RY*( 25) N 9 0.00000 3.79760 298. RY*( 26) N 9 0.00000 3.79770 299. RY*( 1) N 10 0.00205 0.61292 300. RY*( 2) N 10 0.00205 0.61292 301. RY*( 3) N 10 0.00079 3.00042 302. RY*( 4) N 10 0.00011 1.23713 303. RY*( 5) N 10 0.00007 1.82372 304. RY*( 6) N 10 0.00000 30.80572 305. RY*( 7) N 10 0.00000 1.99898 306. RY*( 8) N 10 0.00001 2.35380 307. RY*( 9) N 10 0.00000 1.99898 308. RY*( 10) N 10 0.00000 1.47075 309. RY*( 11) N 10 0.00000 4.00598 310. RY*( 12) N 10 0.00000 1.74237 311. RY*( 13) N 10 0.00000 4.30347 312. RY*( 14) N 10 0.00000 1.74237 313. RY*( 15) N 10 0.00000 4.30347 314. RY*( 16) N 10 0.00000 1.47075 315. RY*( 17) N 10 0.00000 4.00598 316. RY*( 18) N 10 0.00000 1.39548 317. RY*( 19) N 10 0.00000 4.49439 318. RY*( 20) N 10 0.00000 4.24150 319. RY*( 21) N 10 0.00000 4.28575 320. RY*( 22) N 10 0.00000 4.28575 321. RY*( 23) N 10 0.00000 3.90445 322. RY*( 24) N 10 0.00000 3.90445 323. RY*( 25) N 10 0.00000 3.82725 324. RY*( 26) N 10 0.00000 3.82725 325. BD*( 1)Fe 1 - C 2 0.03781 0.37988 326. BD*( 1)Fe 1 - C 4 0.03781 0.37988 327. BD*( 1)Fe 1 - C 5 0.01483 0.54291 328. BD*( 2)Fe 1 - C 5 0.05083 0.13510 329. BD*( 3)Fe 1 - C 5 0.05083 0.13510 330. BD*( 1)Fe 1 - C 6 0.03781 0.37988 331. BD*( 1) C 2 - O 3 0.02455 0.74761 332. BD*( 2) C 2 - O 3 0.09857 0.13814 333. BD*( 3) C 2 - O 3 0.07382 0.07685 334. BD*( 1) C 4 - O 7 0.02455 0.74761 335. BD*( 2) C 4 - O 7 0.09857 0.13814 336. BD*( 3) C 4 - O 7 0.07382 0.07685 337. BD*( 1) C 5 - N 9 0.13167 0.28100 341(g),172(g),276(g),171(g) 273(g) 338. BD*( 1) C 6 - O 8 0.02455 0.74761 339. BD*( 2) C 6 - O 8 0.09857 0.13814 340. BD*( 3) C 6 - O 8 0.07382 0.07685 341. BD*( 1) N 9 - N 10 0.05706 0.29456 342. BD*( 2) N 9 - N 10 0.26691 -0.09819 329(v),300(g),279(g) 343. BD*( 3) N 9 - N 10 0.26691 -0.09819 328(v),299(g),278(g) ------------------------------- Total Lewis 86.27863 ( 98.0439%) Valence non-Lewis 1.54330 ( 1.7537%) Rydberg non-Lewis 0.17807 ( 0.2024%) ------------------------------- Total unit 1 88.00000 (100.0000%) Charge unit 1 0.00000 Sorting of NBOs: 20 21 27 23 25 30 34 35 36 37 Sorting of NBOs: 29 31 33 32 22 24 26 28 10 14 Sorting of NBOs: 7 17 13 41 43 42 44 3 1 2 Sorting of NBOs: 6 8 15 11 16 12 9 18 19 40 Sorting of NBOs: 39 38 4 5 343 342 333 336 340 329 Sorting of NBOs: 328 335 339 332 337 341 330 326 325 327 Sorting of NBOs: 300 299 273 48 49 331 338 334 47 169 Sorting of NBOs: 170 249 119 223 91 195 143 224 250 120 Sorting of NBOs: 248 222 118 45 46 100 99 50 197 145 Sorting of NBOs: 93 210 158 62 302 279 278 203 151 198 Sorting of NBOs: 146 94 63 274 275 56 57 316 117 221 Sorting of NBOs: 247 314 308 172 128 234 260 213 161 238 Sorting of NBOs: 264 288 282 276 103 76 65 181 180 123 Sorting of NBOs: 312 310 122 228 254 230 256 101 303 92 Sorting of NBOs: 144 196 134 150 202 186 178 179 280 307 Sorting of NBOs: 305 176 58 173 183 52 284 290 66 96 Sorting of NBOs: 200 148 209 157 51 306 98 211 159 55 Sorting of NBOs: 132 147 199 95 204 152 106 53 54 67 Sorting of NBOs: 107 108 205 153 105 193 160 212 258 232 Sorting of NBOs: 124 125 171 111 229 255 194 185 78 164 Sorting of NBOs: 216 174 175 80 177 192 191 149 97 201 Sorting of NBOs: 155 207 301 70 72 251 225 184 214 162 Sorting of NBOs: 163 215 74 114 220 168 110 165 217 104 Sorting of NBOs: 64 166 218 60 59 113 61 68 116 112 Sorting of NBOs: 154 206 190 226 252 189 182 281 167 219 Sorting of NBOs: 115 227 253 102 130 297 298 323 324 277 Sorting of NBOs: 289 283 321 322 188 295 296 309 315 318 Sorting of NBOs: 320 319 313 311 121 317 294 293 285 287 Sorting of NBOs: 292 137 268 242 266 240 136 291 140 269 Sorting of NBOs: 243 267 241 270 244 139 138 245 271 141 Sorting of NBOs: 272 246 142 129 235 261 265 239 135 259 Sorting of NBOs: 233 127 131 263 237 257 231 133 84 83 Sorting of NBOs: 82 87 90 89 85 86 88 77 75 81 Sorting of NBOs: 79 73 71 69 109 156 208 187 286 304 Sorting of NBOs: 126 236 262 Reordering of NBOs for storage: 20 21 27 23 25 30 34 35 36 37 Reordering of NBOs for storage: 29 31 33 32 22 24 26 28 10 14 Reordering of NBOs for storage: 7 17 13 41 43 42 44 3 1 2 Reordering of NBOs for storage: 6 8 15 11 16 12 9 18 19 40 Reordering of NBOs for storage: 39 38 4 5 343 342 333 336 340 329 Reordering of NBOs for storage: 328 335 339 332 337 341 330 326 325 327 Reordering of NBOs for storage: 331 338 334 300 299 273 48 49 47 169 Reordering of NBOs for storage: 170 249 119 223 91 195 143 224 250 120 Reordering of NBOs for storage: 248 222 118 45 46 100 99 50 197 145 Reordering of NBOs for storage: 93 210 158 62 302 279 278 203 151 198 Reordering of NBOs for storage: 146 94 63 274 275 56 57 316 117 221 Reordering of NBOs for storage: 247 314 308 172 128 234 260 213 161 238 Reordering of NBOs for storage: 264 288 282 276 103 76 65 181 180 123 Reordering of NBOs for storage: 312 310 122 228 254 230 256 101 303 92 Reordering of NBOs for storage: 144 196 134 150 202 186 178 179 280 307 Reordering of NBOs for storage: 305 176 58 173 183 52 284 290 66 96 Reordering of NBOs for storage: 200 148 209 157 51 306 98 211 159 55 Reordering of NBOs for storage: 132 147 199 95 204 152 106 53 54 67 Reordering of NBOs for storage: 107 108 205 153 105 193 160 212 258 232 Reordering of NBOs for storage: 124 125 171 111 229 255 194 185 78 164 Reordering of NBOs for storage: 216 174 175 80 177 192 191 149 97 201 Reordering of NBOs for storage: 155 207 301 70 72 251 225 184 214 162 Reordering of NBOs for storage: 163 215 74 114 220 168 110 165 217 104 Reordering of NBOs for storage: 64 166 218 60 59 113 61 68 116 112 Reordering of NBOs for storage: 154 206 190 226 252 189 182 281 167 219 Reordering of NBOs for storage: 115 227 253 102 130 297 298 323 324 277 Reordering of NBOs for storage: 289 283 321 322 188 295 296 309 315 318 Reordering of NBOs for storage: 320 319 313 311 121 317 294 293 285 287 Reordering of NBOs for storage: 292 137 268 242 266 240 136 291 140 269 Reordering of NBOs for storage: 243 267 241 270 244 139 138 245 271 141 Reordering of NBOs for storage: 272 246 142 129 235 261 265 239 135 259 Reordering of NBOs for storage: 233 127 131 263 237 257 231 133 84 83 Reordering of NBOs for storage: 82 87 90 89 85 86 88 77 75 81 Reordering of NBOs for storage: 79 73 71 69 109 156 208 187 286 304 Reordering of NBOs for storage: 126 236 262 Labels of output orbitals: CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR BD BD Labels of output orbitals: BD BD BD LP LP LP LP BD BD BD BD BD BD BD BD BD BD BD BD LP Labels of output orbitals: LP LP BD BD BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* Labels of output orbitals: BD* BD* BD* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* GSVD: LWork= -2288 too small for GESVD, short by 10340 words or 10340 for optimal perf. GSVD: LWork= -91793 too small for GESVD, short by 451490 words or 451490 for optimal perf. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 6903 NPrTT= 24347 LenC2= 6401 LenP2D= 16454. LDataN: DoStor=T MaxTD1= 9 Len= 602 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 26 0.000000000 -0.000000000 -0.100222704 2 6 -0.000000000 -0.004336152 -0.033032442 3 8 0.000000000 0.003650225 0.008931716 4 6 -0.003755218 0.002168076 -0.033032442 5 6 -0.000000000 -0.000000000 0.220966904 6 6 0.003755218 0.002168076 -0.033032442 7 8 0.003161187 -0.001825112 0.008931716 8 8 -0.003161187 -0.001825112 0.008931716 9 7 -0.000000000 0.000000000 0.250449995 10 7 0.000000000 0.000000000 -0.298892016 ------------------------------------------------------------------- Cartesian Forces: Max 0.298892016 RMS 0.084565898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.298892016 RMS 0.065641365 Search for a local minimum. Step number 1 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00766 0.00766 0.01295 0.01295 0.05314 Eigenvalues --- 0.05314 0.05314 0.05314 0.05314 0.05314 Eigenvalues --- 0.08963 0.12223 0.17896 0.18978 0.18978 Eigenvalues --- 0.18978 0.25000 0.25000 0.35740 0.45621 Eigenvalues --- 0.74422 1.52731 1.52731 1.52731 RFO step: Lambda=-1.87809609D-01 EMin= 7.65814587D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.561 Iteration 1 RMS(Cart)= 0.04096884 RMS(Int)= 0.01122601 Iteration 2 RMS(Cart)= 0.01055268 RMS(Int)= 0.00032646 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00032646 ClnCor: largest displacement from symmetrization is 1.96D-02 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.56309 0.00435 0.00000 0.00646 0.00990 3.57299 R2 3.56309 0.00435 0.00000 0.00646 0.00990 3.57299 R3 2.79821 0.17252 0.00000 0.10385 0.10385 2.90206 R4 3.56309 0.00435 0.00000 0.00646 0.00990 3.57299 R5 2.12822 0.00254 0.00000 0.00083 0.00081 2.12903 R6 2.12822 0.00254 0.00000 0.00083 0.00081 2.12903 R7 2.77790 -0.04844 0.00000 -0.04985 -0.04985 2.72805 R8 2.12822 0.00254 0.00000 0.00083 0.00081 2.12903 R9 2.64562 -0.29889 0.00000 -0.26038 -0.26038 2.38523 A1 2.02070 -0.00047 0.00000 -0.00629 -0.01539 2.00530 A2 1.78070 0.01070 0.00000 0.02183 0.02171 1.80241 A3 2.02070 -0.01159 0.00000 -0.01983 -0.01539 2.00530 A4 1.78070 0.01070 0.00000 0.02183 0.02171 1.80241 A5 2.02070 -0.01159 0.00000 -0.01983 -0.01539 2.00530 A6 1.78070 0.01343 0.00000 0.02403 0.02171 1.80241 A7 3.05300 -0.01981 0.00000 -0.04613 -0.04590 3.00710 A8 3.05300 -0.01981 0.00000 -0.04613 -0.04590 3.00710 A9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A10 3.05300 -0.01981 0.00000 -0.04613 -0.04590 3.00710 A11 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 D1 -2.09440 -0.00738 0.00000 -0.00928 0.00000 -2.09440 D2 2.44889 -0.03184 0.00000 -0.06402 -0.06414 2.38475 D3 -1.91715 -0.01592 0.00000 -0.03201 -0.03207 -1.94922 D4 1.91715 0.01592 0.00000 0.03201 0.03207 1.94922 Item Value Threshold Converged? Maximum Force 0.298892 0.000450 NO RMS Force 0.065641 0.000300 NO Maximum Displacement 0.167880 0.001800 NO RMS Displacement 0.046864 0.001200 NO Predicted change in Energy=-8.469625D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 0.000000 -0.000000 -0.436712 2 6 0 0.000000 1.840257 -0.870722 3 8 0 0.000000 2.961580 -0.979963 4 6 0 1.593710 -0.920129 -0.870722 5 6 0 0.000000 -0.000000 1.098995 6 6 0 -1.593710 -0.920129 -0.870722 7 8 0 2.564804 -1.480790 -0.979963 8 8 0 -2.564804 -1.480790 -0.979963 9 7 0 0.000000 -0.000000 2.542616 10 7 0 0.000000 -0.000000 3.804826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Fe 0.000000 2 C 1.890744 0.000000 3 O 3.010993 1.126632 0.000000 4 C 1.890744 3.187419 4.197560 0.000000 5 C 1.535707 2.695613 3.618428 2.695613 0.000000 6 C 1.890744 3.187419 4.197560 3.187419 2.695613 7 O 3.010993 4.197560 5.129607 1.126632 3.618428 8 O 3.010993 4.197560 5.129607 4.197560 3.618428 9 N 2.979328 3.877811 4.602121 3.877811 1.443621 10 N 4.241538 5.024668 5.627181 5.024668 2.705831 6 7 8 9 10 6 C 0.000000 7 O 4.197560 0.000000 8 O 1.126632 5.129607 0.000000 9 N 3.877811 4.602121 4.602121 0.000000 10 N 5.024668 5.627181 5.627181 1.262210 0.000000 Stoichiometry C4FeN2O3 Framework group C3V[C3(NNCFe),3SGV(CO)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 0.000000 0.000000 0.442160 2 6 0 0.000000 1.840257 0.876170 3 8 0 0.000000 2.961580 0.985411 4 6 0 -1.593710 -0.920129 0.876170 5 6 0 0.000000 0.000000 -1.093546 6 6 0 1.593710 -0.920129 0.876170 7 8 0 -2.564804 -1.480790 0.985411 8 8 0 2.564804 -1.480790 0.985411 9 7 0 0.000000 0.000000 -2.537167 10 7 0 0.000000 0.000000 -3.799378 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9310802 0.7620614 0.7620614 Standard basis: def2TZVPP (5D, 7F) There are 250 symmetry adapted cartesian basis functions of A' symmetry. There are 154 symmetry adapted cartesian basis functions of A" symmetry. There are 208 symmetry adapted basis functions of A' symmetry. There are 135 symmetry adapted basis functions of A" symmetry. 343 basis functions, 589 primitive gaussians, 404 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 643.1123426298 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 6903 NPrTT= 24347 LenC2= 6404 LenP2D= 16455. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 343 RedAO= T EigKep= 4.29D-05 NBF= 208 135 NBsUse= 343 1.00D-06 EigRej= -1.00D+00 NBFU= 208 135 Initial guess from the checkpoint file: "/var/tmp/pbs.2604871.pbs/chk.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (?A) (?A) (?A) (A1) (A1) (?A) (?A) (?A) (A1) (A1) (E) (E) (A1) (?A) (?A) (?A) (A1) (A1) (?A) (?A) (?A) (A1) (A1) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (E) (E) (A1) (E) (E) (E) (E) Virtual (E) (E) (?B) (?B) (?B) (E) (E) (?A) (?A) (?A) (A1) (A1) (?A) (?A) (?A) (A1) (?A) (?A) (?A) (E) (E) (A1) (E) (E) (A1) (E) (E) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (E) (E) (?C) (?C) (A1) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (E) (E) (?C) (?C) (?B) (?B) (?B) (?C) (E) (E) (E) (E) (A1) (?A) (?A) (?A) (E) (E) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?D) (?D) (?C) (?C) (?C) (?C) (E) (E) (?C) (E) (E) (?C) (?C) (?C) (?C) (?C) (?C) (A1) (?A) (?A) (?A) (?C) (?C) (?C) (?D) (?C) (?C) (?C) (E) (E) (?C) (?C) (?C) (?D) (?C) (E) (E) (?C) (?B) (?B) (?B) (?C) (?C) (?C) (A1) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (A2) (?C) (?C) (?C) (?C) (?C) (?C) (A1) (?C) (?C) (?C) (A1) (?D) (A2) (?C) (?C) (E) (E) (A1) (?C) (E) (E) (?C) (?C) (?C) (?C) (?C) (A1) (?C) (?C) (?C) (?C) (?D) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?D) (?C) (?C) (?D) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (A2) (A1) (A2) (A1) (A1) (?D) (?D) (E) (E) (?C) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (?C) (?C) (E) (E) (?D) (?D) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (A1) (A2) (E) (E) (E) (E) (?C) (?C) (?C) (A1) (A2) (E) (E) (?C) (?C) (?C) (?C) (A1) (A1) (A1) (?C) (?C) (?C) ExpMin= 4.20D-02 ExpMax= 3.01D+05 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RM062X) = -1751.02997854 A.U. after 20 cycles NFock= 20 Conv=0.39D-08 -V/T= 2.0023 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 6903 NPrTT= 24347 LenC2= 6404 LenP2D= 16455. LDataN: DoStor=T MaxTD1= 9 Len= 602 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 26 0.000000000 0.000000000 -0.053909608 2 6 -0.000000000 -0.004461330 -0.027684368 3 8 0.000000000 0.001773959 0.006722525 4 6 -0.003863625 0.002230665 -0.027684368 5 6 -0.000000000 -0.000000000 0.167986626 6 6 0.003863625 0.002230665 -0.027684368 7 8 0.001536294 -0.000886979 0.006722525 8 8 -0.001536294 -0.000886979 0.006722525 9 7 -0.000000000 -0.000000000 0.198330572 10 7 -0.000000000 0.000000000 -0.249522059 ------------------------------------------------------------------- Cartesian Forces: Max 0.249522059 RMS 0.067138173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.249522059 RMS 0.052924487 Search for a local minimum. Step number 2 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.76D-02 DEPred=-8.47D-02 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 5.0454D-01 9.2942D-01 Trust test= 1.15D+00 RLast= 3.10D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.00766 0.01295 0.01295 0.05314 Eigenvalues --- 0.05314 0.05314 0.05314 0.05314 0.05532 Eigenvalues --- 0.08869 0.12080 0.17521 0.18978 0.18978 Eigenvalues --- 0.19019 0.20318 0.25000 0.25028 0.37508 Eigenvalues --- 0.77357 1.52731 1.52731 1.52753 RFO step: Lambda=-2.41557709D-02 EMin= 7.65814587D-03 Quartic linear search produced a step of 1.35003. Iteration 1 RMS(Cart)= 0.12821241 RMS(Int)= 0.05128368 Iteration 2 RMS(Cart)= 0.03819197 RMS(Int)= 0.01221336 Iteration 3 RMS(Cart)= 0.01159813 RMS(Int)= 0.00041368 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00041368 ClnCor: largest displacement from symmetrization is 9.60D-02 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.57299 0.00220 0.01336 -0.02979 -0.00013 3.57286 R2 3.57299 0.00220 0.01336 -0.02979 -0.00013 3.57286 R3 2.90206 0.11680 0.14020 -0.00388 0.13632 3.03839 R4 3.57299 0.00220 0.01336 -0.02979 -0.00013 3.57286 R5 2.12903 0.00111 0.00109 -0.00065 -0.00005 2.12898 R6 2.12903 0.00111 0.00109 -0.00065 -0.00005 2.12898 R7 2.72805 -0.05119 -0.06730 -0.07585 -0.14315 2.58490 R8 2.12903 0.00111 0.00109 -0.00065 -0.00005 2.12898 R9 2.38523 -0.24952 -0.35153 -0.11005 -0.46157 1.92366 A1 2.00530 -0.00086 -0.02078 0.06218 0.00017 2.00548 A2 1.80241 0.01027 0.02930 -0.02789 -0.00024 1.80217 A3 2.00530 -0.01208 -0.02078 -0.00370 0.00017 2.00548 A4 1.80241 0.01027 0.02930 -0.02789 -0.00024 1.80217 A5 2.00530 -0.01208 -0.02078 -0.00370 0.00017 2.00548 A6 1.80241 0.01331 0.02930 -0.01836 -0.00024 1.80217 A7 3.00710 -0.01461 -0.06196 0.26191 0.20109 3.20819 A8 3.00710 -0.01461 -0.06196 0.26191 0.20109 3.20819 A9 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 A10 3.00710 -0.01461 -0.06196 0.26191 0.20109 3.20819 A11 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 A12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 D1 -2.09440 -0.00744 0.00000 -0.04597 0.00000 -2.09440 D2 2.38475 -0.02957 -0.08659 0.09120 0.00069 2.38544 D3 -1.94922 -0.01479 -0.04329 0.04560 0.00034 -1.94887 D4 1.94922 0.01479 0.04329 -0.04560 -0.00034 1.94887 Item Value Threshold Converged? Maximum Force 0.249522 0.000450 NO RMS Force 0.052924 0.000300 NO Maximum Displacement 0.306090 0.001800 NO RMS Displacement 0.135328 0.001200 NO Predicted change in Energy=-1.024875D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 0.000000 -0.000000 -0.346876 2 6 0 0.000000 1.840295 -0.780435 3 8 0 0.000000 2.917255 -1.111185 4 6 0 1.593742 -0.920147 -0.780435 5 6 0 0.000000 -0.000000 1.260970 6 6 0 -1.593742 -0.920147 -0.780435 7 8 0 2.526417 -1.458628 -1.111185 8 8 0 -2.526417 -1.458628 -1.111185 9 7 0 0.000000 -0.000000 2.628840 10 7 0 0.000000 -0.000000 3.646795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Fe 0.000000 2 C 1.890677 0.000000 3 O 3.015717 1.126605 0.000000 4 C 1.890677 3.187484 4.168341 0.000000 5 C 1.607846 2.748458 3.759987 2.748458 0.000000 6 C 1.890677 3.187484 4.168341 3.187484 2.748458 7 O 3.015717 4.168341 5.052834 1.126605 3.759987 8 O 3.015717 4.168341 5.052834 4.168341 3.759987 9 N 2.975716 3.874253 4.743223 3.874253 1.367869 10 N 3.993671 4.794481 5.581107 4.794481 2.385825 6 7 8 9 10 6 C 0.000000 7 O 4.168341 0.000000 8 O 1.126605 5.052834 0.000000 9 N 3.874253 4.743223 4.743223 0.000000 10 N 4.794481 5.581107 5.581107 1.017955 0.000000 Stoichiometry C4FeN2O3 Framework group C3V[C3(NNCFe),3SGV(CO)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 0.000000 0.000000 0.366878 2 6 0 0.000000 1.840295 0.800437 3 8 0 0.000000 2.917255 1.131188 4 6 0 -1.593742 -0.920147 0.800437 5 6 0 0.000000 0.000000 -1.240968 6 6 0 1.593742 -0.920147 0.800437 7 8 0 -2.526417 -1.458628 1.131188 8 8 0 2.526417 -1.458628 1.131188 9 7 0 0.000000 0.000000 -2.608837 10 7 0 0.000000 0.000000 -3.626793 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9530257 0.7714478 0.7714478 Standard basis: def2TZVPP (5D, 7F) There are 250 symmetry adapted cartesian basis functions of A' symmetry. There are 154 symmetry adapted cartesian basis functions of A" symmetry. There are 208 symmetry adapted basis functions of A' symmetry. There are 135 symmetry adapted basis functions of A" symmetry. 343 basis functions, 589 primitive gaussians, 404 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 648.4302620159 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 6903 NPrTT= 24347 LenC2= 6415 LenP2D= 16501. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 343 RedAO= T EigKep= 3.63D-05 NBF= 208 135 NBsUse= 343 1.00D-06 EigRej= -1.00D+00 NBFU= 208 135 Initial guess from the checkpoint file: "/var/tmp/pbs.2604871.pbs/chk.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (E) (E) (E) (E) (A1) Virtual (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (A2) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A2) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) ExpMin= 4.20D-02 ExpMax= 3.01D+05 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RM062X) = -1751.04956660 A.U. after 18 cycles NFock= 18 Conv=0.71D-08 -V/T= 2.0016 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 6903 NPrTT= 24347 LenC2= 6415 LenP2D= 16501. LDataN: DoStor=T MaxTD1= 9 Len= 602 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 26 0.000000000 -0.000000000 0.030785005 2 6 -0.000000000 -0.010596999 -0.044095161 3 8 0.000000000 0.007335865 0.013985700 4 6 -0.009177270 0.005298499 -0.044095161 5 6 0.000000000 0.000000000 0.058473204 6 6 0.009177270 0.005298499 -0.044095161 7 8 0.006353045 -0.003667932 0.013985700 8 8 -0.006353045 -0.003667932 0.013985700 9 7 0.000000000 0.000000000 -0.337755133 10 7 0.000000000 -0.000000000 0.338825306 ------------------------------------------------------------------- Cartesian Forces: Max 0.338825306 RMS 0.089473690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.338825306 RMS 0.065596320 Search for a local minimum. Step number 3 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.96D-02 DEPred=-1.02D-01 R= 1.91D-01 Trust test= 1.91D-01 RLast= 6.11D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.00766 0.01295 0.01295 0.05314 Eigenvalues --- 0.05314 0.05314 0.05314 0.05314 0.05542 Eigenvalues --- 0.09007 0.12082 0.17715 0.18978 0.18978 Eigenvalues --- 0.19020 0.24989 0.25000 0.34624 0.71862 Eigenvalues --- 1.26880 1.52731 1.52731 1.52769 RFO step: Lambda=-4.06408517D-02 EMin= 7.65814587D-03 Quartic linear search produced a step of -0.37474. Iteration 1 RMS(Cart)= 0.14240269 RMS(Int)= 0.01134180 Iteration 2 RMS(Cart)= 0.02100427 RMS(Int)= 0.00509236 Iteration 3 RMS(Cart)= 0.00034085 RMS(Int)= 0.00509010 Iteration 4 RMS(Cart)= 0.00000531 RMS(Int)= 0.00509010 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00509010 ClnCor: largest displacement from symmetrization is 4.07D-02 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.57286 0.00373 0.00005 0.01307 0.02049 3.59335 R2 3.57286 0.00373 0.00005 0.01307 0.02049 3.59335 R3 3.03839 0.05954 -0.05109 0.14418 0.09309 3.13148 R4 3.57286 0.00373 0.00005 0.01307 0.02049 3.59335 R5 2.12898 0.00291 0.00002 0.00136 0.00128 2.13026 R6 2.12898 0.00291 0.00002 0.00136 0.00128 2.13026 R7 2.58490 0.00107 0.05364 -0.12249 -0.06884 2.51605 R8 2.12898 0.00291 0.00002 0.00136 0.00128 2.13026 R9 1.92366 0.33883 0.17297 0.02894 0.20191 2.12557 A1 2.00548 -0.00105 -0.00007 -0.04373 -0.07718 1.92829 A2 1.80217 0.01262 0.00009 0.08858 0.09045 1.89262 A3 2.00548 -0.01482 -0.00007 -0.07797 -0.07718 1.92829 A4 1.80217 0.01262 0.00009 0.08858 0.09045 1.89262 A5 2.00548 -0.01482 -0.00007 -0.07797 -0.07718 1.92829 A6 1.80217 0.01634 0.00009 0.09329 0.09045 1.89262 A7 3.20819 -0.03305 -0.07536 0.06549 -0.00916 3.19903 A8 3.20819 -0.03305 -0.07536 0.06549 -0.00916 3.19903 A9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A10 3.20819 -0.03305 -0.07536 0.06549 -0.00916 3.19903 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 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 D1 -2.09440 -0.00914 0.00000 -0.02395 0.00000 -2.09440 D2 2.38544 -0.03634 -0.00026 -0.25256 -0.24622 2.13922 D3 -1.94887 -0.01817 -0.00013 -0.12628 -0.12311 -2.07198 D4 1.94887 0.01817 0.00013 0.12628 0.12311 2.07198 Item Value Threshold Converged? Maximum Force 0.338825 0.000450 NO RMS Force 0.065596 0.000300 NO Maximum Displacement 0.435281 0.001800 NO RMS Displacement 0.155014 0.001200 NO Predicted change in Energy=-5.576676D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 0.000000 -0.000000 -0.236211 2 6 0 0.000000 1.803895 -0.837661 3 8 0 0.000000 2.851072 -1.255022 4 6 0 1.562219 -0.901947 -0.837661 5 6 0 0.000000 -0.000000 1.420895 6 6 0 -1.562219 -0.901947 -0.837661 7 8 0 2.469101 -1.425536 -1.255022 8 8 0 -2.469101 -1.425536 -1.255022 9 7 0 0.000000 -0.000000 2.752333 10 7 0 0.000000 -0.000000 3.877136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Fe 0.000000 2 C 1.901520 0.000000 3 O 3.027637 1.127285 0.000000 4 C 1.901520 3.124437 4.086548 0.000000 5 C 1.657107 2.890521 3.910134 2.890521 0.000000 6 C 1.901520 3.124437 4.086548 3.124437 2.890521 7 O 3.027637 4.086548 4.938202 1.127285 3.910134 8 O 3.027637 4.086548 4.938202 4.086548 3.910134 9 N 2.988545 4.017723 4.918080 4.017723 1.331438 10 N 4.113347 5.048103 5.870916 5.048103 2.456241 6 7 8 9 10 6 C 0.000000 7 O 4.086548 0.000000 8 O 1.127285 4.938202 0.000000 9 N 4.017723 4.918080 4.918080 0.000000 10 N 5.048103 5.870916 5.870916 1.124803 0.000000 Stoichiometry C4FeN2O3 Framework group C3V[C3(NNCFe),3SGV(CO)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 0.000000 0.000000 0.277027 2 6 0 0.000000 1.803895 0.878476 3 8 0 0.000000 2.851072 1.295837 4 6 0 -1.562219 -0.901947 0.878476 5 6 0 0.000000 0.000000 -1.380080 6 6 0 1.562219 -0.901947 0.878476 7 8 0 -2.469101 -1.425536 1.295837 8 8 0 2.469101 -1.425536 1.295837 9 7 0 0.000000 0.000000 -2.711518 10 7 0 0.000000 0.000000 -3.836321 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9964200 0.7238930 0.7238930 Standard basis: def2TZVPP (5D, 7F) There are 250 symmetry adapted cartesian basis functions of A' symmetry. There are 154 symmetry adapted cartesian basis functions of A" symmetry. There are 208 symmetry adapted basis functions of A' symmetry. There are 135 symmetry adapted basis functions of A" symmetry. 343 basis functions, 589 primitive gaussians, 404 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 639.5966576980 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 6903 NPrTT= 24347 LenC2= 6381 LenP2D= 16376. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 343 RedAO= T EigKep= 4.16D-05 NBF= 208 135 NBsUse= 343 1.00D-06 EigRej= -1.00D+00 NBFU= 208 135 Initial guess from the checkpoint file: "/var/tmp/pbs.2604871.pbs/chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (E) (E) (A1) Virtual (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (A1) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) ExpMin= 4.20D-02 ExpMax= 3.01D+05 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RM062X) = -1751.10131573 A.U. after 18 cycles NFock= 18 Conv=0.33D-08 -V/T= 2.0021 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 6903 NPrTT= 24347 LenC2= 6381 LenP2D= 16376. LDataN: DoStor=T MaxTD1= 9 Len= 602 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 26 0.000000000 0.000000000 0.025416907 2 6 -0.000000000 -0.008603084 -0.034654625 3 8 0.000000000 0.000446676 0.012759938 4 6 -0.007450489 0.004301542 -0.034654625 5 6 0.000000000 0.000000000 0.057863691 6 6 0.007450489 0.004301542 -0.034654625 7 8 0.000386833 -0.000223338 0.012759938 8 8 -0.000386833 -0.000223338 0.012759938 9 7 -0.000000000 -0.000000000 0.002776606 10 7 0.000000000 0.000000000 -0.020373141 ------------------------------------------------------------------- Cartesian Forces: Max 0.057863691 RMS 0.017059616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040267156 RMS 0.015068723 Search for a local minimum. Step number 4 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.17D-02 DEPred=-5.58D-02 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 4.35D-01 DXNew= 8.4853D-01 1.3044D+00 Trust test= 9.28D-01 RLast= 4.35D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.00766 0.01295 0.01295 0.05314 Eigenvalues --- 0.05314 0.05314 0.05314 0.05314 0.05546 Eigenvalues --- 0.07762 0.11439 0.16569 0.18978 0.18978 Eigenvalues --- 0.19022 0.24748 0.25000 0.32512 0.66627 Eigenvalues --- 1.52487 1.52731 1.52731 2.05150 RFO step: Lambda=-5.94540813D-02 EMin= 7.65814587D-03 Quartic linear search produced a step of 0.40165. Iteration 1 RMS(Cart)= 0.13026196 RMS(Int)= 0.03269481 Iteration 2 RMS(Cart)= 0.05335088 RMS(Int)= 0.01448922 Iteration 3 RMS(Cart)= 0.00250875 RMS(Int)= 0.01444720 Iteration 4 RMS(Cart)= 0.00011203 RMS(Int)= 0.01444716 Iteration 5 RMS(Cart)= 0.00000507 RMS(Int)= 0.01444716 Iteration 6 RMS(Cart)= 0.00000022 RMS(Int)= 0.01444716 ClnCor: largest displacement from symmetrization is 2.80D-02 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.59335 -0.00081 0.00823 0.00065 0.01071 3.60406 R2 3.59335 -0.00081 0.00823 0.00065 0.01071 3.60406 R3 3.13148 0.04027 0.03739 0.07079 0.10818 3.23965 R4 3.59335 -0.00081 0.00823 0.00065 0.01071 3.60406 R5 2.13026 -0.00431 0.00052 -0.00354 -0.00303 2.12723 R6 2.13026 -0.00431 0.00052 -0.00354 -0.00303 2.12723 R7 2.51605 -0.01760 -0.02765 -0.08618 -0.11384 2.40221 R8 2.13026 -0.00431 0.00052 -0.00354 -0.00303 2.12723 R9 2.12557 -0.02037 0.08110 -0.05411 0.02699 2.15256 A1 1.92829 -0.00338 -0.03100 -0.09709 -0.17457 1.75373 A2 1.89262 0.01100 0.03633 0.11470 0.15673 2.04935 A3 1.92829 -0.01656 -0.03100 -0.11973 -0.17457 1.75373 A4 1.89262 0.01100 0.03633 0.11470 0.15673 2.04935 A5 1.92829 -0.01656 -0.03100 -0.11973 -0.17457 1.75373 A6 1.89262 0.01599 0.03633 0.12084 0.15673 2.04935 A7 3.19903 -0.02560 -0.00368 -0.22333 -0.22675 2.97228 A8 3.19903 -0.02560 -0.00368 -0.22333 -0.22675 2.97228 A9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A10 3.19903 -0.02560 -0.00368 -0.22333 -0.22675 2.97228 A11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 D1 -2.09440 -0.00864 0.00000 -0.01578 0.00000 -2.09440 D2 2.13922 -0.02686 -0.09890 -0.28626 -0.34418 1.79504 D3 -2.07198 -0.01343 -0.04945 -0.14313 -0.17209 -2.24407 D4 2.07198 0.01343 0.04945 0.14313 0.17209 2.24407 Item Value Threshold Converged? Maximum Force 0.040267 0.000450 NO RMS Force 0.015069 0.000300 NO Maximum Displacement 0.362842 0.001800 NO RMS Displacement 0.167142 0.001200 NO Predicted change in Energy=-2.685024D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 0.000000 -0.000000 -0.101448 2 6 0 0.000000 1.692935 -0.979700 3 8 0 0.000000 2.765220 -1.322286 4 6 0 1.466125 -0.846467 -0.979700 5 6 0 0.000000 -0.000000 1.612903 6 6 0 -1.466125 -0.846467 -0.979700 7 8 0 2.394751 -1.382610 -1.322286 8 8 0 -2.394751 -1.382610 -1.322286 9 7 0 0.000000 -0.000000 2.884100 10 7 0 0.000000 -0.000000 4.023184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Fe 0.000000 2 C 1.907185 0.000000 3 O 3.022728 1.125682 0.000000 4 C 1.907185 2.932249 3.912949 0.000000 5 C 1.714351 3.096388 4.032589 3.096388 0.000000 6 C 1.907185 2.932249 3.912949 2.932249 3.096388 7 O 3.022728 3.912949 4.789501 1.125682 4.032589 8 O 3.022728 3.912949 4.789501 3.912949 4.032589 9 N 2.985548 4.218410 5.033897 4.218410 1.271197 10 N 4.124632 5.281560 6.018346 5.281560 2.410281 6 7 8 9 10 6 C 0.000000 7 O 3.912949 0.000000 8 O 1.125682 4.789501 0.000000 9 N 4.218410 5.033897 5.033897 0.000000 10 N 5.281560 6.018346 6.018346 1.139084 0.000000 Stoichiometry C4FeN2O3 Framework group C3V[C3(NNCFe),3SGV(CO)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 0.000000 0.000000 0.169872 2 6 0 0.000000 1.692935 1.048124 3 8 0 0.000000 2.765220 1.390709 4 6 0 -1.466125 -0.846467 1.048124 5 6 0 0.000000 0.000000 -1.544479 6 6 0 1.466125 -0.846467 1.048124 7 8 0 -2.394751 -1.382610 1.390709 8 8 0 2.394751 -1.382610 1.390709 9 7 0 0.000000 0.000000 -2.815676 10 7 0 0.000000 0.000000 -3.954760 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0750697 0.6945238 0.6945238 Standard basis: def2TZVPP (5D, 7F) There are 250 symmetry adapted cartesian basis functions of A' symmetry. There are 154 symmetry adapted cartesian basis functions of A" symmetry. There are 208 symmetry adapted basis functions of A' symmetry. There are 135 symmetry adapted basis functions of A" symmetry. 343 basis functions, 589 primitive gaussians, 404 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 637.8882763379 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 6903 NPrTT= 24347 LenC2= 6369 LenP2D= 16323. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 343 RedAO= T EigKep= 4.95D-05 NBF= 208 135 NBsUse= 343 1.00D-06 EigRej= -1.00D+00 NBFU= 208 135 Initial guess from the checkpoint file: "/var/tmp/pbs.2604871.pbs/chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) Virtual (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) ExpMin= 4.20D-02 ExpMax= 3.01D+05 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RM062X) = -1751.12687877 A.U. after 16 cycles NFock= 16 Conv=0.67D-08 -V/T= 2.0022 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 6903 NPrTT= 24347 LenC2= 6369 LenP2D= 16323. LDataN: DoStor=T MaxTD1= 9 Len= 602 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 26 -0.000000000 -0.000000000 -0.009890702 2 6 0.000000000 0.000411527 0.001573469 3 8 -0.000000000 -0.005461666 -0.000328648 4 6 0.000356393 -0.000205763 0.001573469 5 6 0.000000000 -0.000000000 -0.008625190 6 6 -0.000356393 -0.000205763 0.001573469 7 8 -0.004729941 0.002730833 -0.000328648 8 8 0.004729941 0.002730833 -0.000328648 9 7 -0.000000000 0.000000000 0.045459984 10 7 -0.000000000 -0.000000000 -0.030678554 ------------------------------------------------------------------- Cartesian Forces: Max 0.045459984 RMS 0.010452675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030678554 RMS 0.007102010 Search for a local minimum. Step number 5 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.56D-02 DEPred=-2.69D-02 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 7.23D-01 DXNew= 1.4270D+00 2.1692D+00 Trust test= 9.52D-01 RLast= 7.23D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.00766 0.01295 0.01295 0.05314 Eigenvalues --- 0.05314 0.05314 0.05314 0.05314 0.05851 Eigenvalues --- 0.09737 0.10270 0.14586 0.18978 0.18978 Eigenvalues --- 0.19177 0.23625 0.25000 0.34727 0.66020 Eigenvalues --- 1.52439 1.52731 1.52731 2.04799 RFO step: Lambda=-2.40615222D-03 EMin= 7.65814587D-03 Quartic linear search produced a step of -0.01249. Iteration 1 RMS(Cart)= 0.06416721 RMS(Int)= 0.00123474 Iteration 2 RMS(Cart)= 0.00148062 RMS(Int)= 0.00008912 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00008912 ClnCor: largest displacement from symmetrization is 1.29D-03 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.60406 -0.00506 -0.00013 -0.02383 -0.02355 3.58051 R2 3.60406 -0.00506 -0.00013 -0.02383 -0.02355 3.58051 R3 3.23965 0.00616 -0.00135 0.01913 0.01778 3.25743 R4 3.60406 -0.00506 -0.00013 -0.02383 -0.02355 3.58051 R5 2.12723 -0.00510 0.00004 -0.00332 -0.00329 2.12394 R6 2.12723 -0.00510 0.00004 -0.00332 -0.00329 2.12394 R7 2.40221 0.01478 0.00142 0.03459 0.03601 2.43823 R8 2.12723 -0.00510 0.00004 -0.00332 -0.00329 2.12394 R9 2.15256 -0.03068 -0.00034 -0.00979 -0.01013 2.14243 A1 1.75373 -0.00145 0.00218 -0.03102 -0.02955 1.72418 A2 2.04935 0.00185 -0.00196 0.02545 0.02338 2.07273 A3 1.75373 -0.00344 0.00218 -0.03187 -0.02955 1.72418 A4 2.04935 0.00185 -0.00196 0.02545 0.02338 2.07273 A5 1.75373 -0.00344 0.00218 -0.03187 -0.02955 1.72418 A6 2.04935 0.00297 -0.00196 0.02509 0.02338 2.07273 A7 2.97228 0.00420 0.00283 0.03263 0.03553 3.00781 A8 2.97228 0.00420 0.00283 0.03263 0.03553 3.00781 A9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A10 2.97228 0.00420 0.00283 0.03263 0.03553 3.00781 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 D1 -2.09440 -0.00124 0.00000 -0.00103 0.00000 -2.09440 D2 1.79504 -0.00310 0.00430 -0.04714 -0.04292 1.75212 D3 -2.24407 -0.00155 0.00215 -0.02357 -0.02146 -2.26553 D4 2.24407 0.00155 -0.00215 0.02357 0.02146 2.26553 Item Value Threshold Converged? Maximum Force 0.030679 0.000450 NO RMS Force 0.007102 0.000300 NO Maximum Displacement 0.118740 0.001800 NO RMS Displacement 0.064475 0.001200 NO Predicted change in Energy=-1.218243D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 0.000000 -0.000000 -0.069028 2 6 0 0.000000 1.661016 -0.980624 3 8 0 0.000000 2.709649 -1.385120 4 6 0 1.438482 -0.830508 -0.980624 5 6 0 0.000000 -0.000000 1.654731 6 6 0 -1.438482 -0.830508 -0.980624 7 8 0 2.346625 -1.354824 -1.385120 8 8 0 -2.346625 -1.354824 -1.385120 9 7 0 0.000000 -0.000000 2.944986 10 7 0 0.000000 -0.000000 4.078711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Fe 0.000000 2 C 1.894725 0.000000 3 O 3.012358 1.123943 0.000000 4 C 1.894725 2.876964 3.842598 0.000000 5 C 1.723759 3.115136 4.072210 3.115136 0.000000 6 C 1.894725 2.876964 3.842598 2.876964 3.115136 7 O 3.012358 3.842598 4.693250 1.123943 4.072210 8 O 3.012358 3.842598 4.693250 3.842598 4.072210 9 N 3.014013 4.262556 5.108034 4.262556 1.290254 10 N 4.147738 5.325021 6.098824 5.325021 2.423979 6 7 8 9 10 6 C 0.000000 7 O 3.842598 0.000000 8 O 1.123943 4.693250 0.000000 9 N 4.262556 5.108034 5.108034 0.000000 10 N 5.325021 6.098824 6.098824 1.133725 0.000000 Stoichiometry C4FeN2O3 Framework group C3V[C3(NNCFe),3SGV(CO)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 0.000000 0.000000 0.141816 2 6 0 0.000000 1.661016 1.053413 3 8 0 0.000000 2.709649 1.457909 4 6 0 -1.438482 -0.830508 1.053413 5 6 0 0.000000 0.000000 -1.581943 6 6 0 1.438482 -0.830508 1.053413 7 8 0 -2.346625 -1.354824 1.457909 8 8 0 2.346625 -1.354824 1.457909 9 7 0 0.000000 0.000000 -2.872197 10 7 0 0.000000 0.000000 -4.005922 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1189949 0.6837356 0.6837356 Standard basis: def2TZVPP (5D, 7F) There are 250 symmetry adapted cartesian basis functions of A' symmetry. There are 154 symmetry adapted cartesian basis functions of A" symmetry. There are 208 symmetry adapted basis functions of A' symmetry. There are 135 symmetry adapted basis functions of A" symmetry. 343 basis functions, 589 primitive gaussians, 404 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 638.8324804327 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 6903 NPrTT= 24347 LenC2= 6364 LenP2D= 16319. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 343 RedAO= T EigKep= 5.18D-05 NBF= 208 135 NBsUse= 343 1.00D-06 EigRej= -1.00D+00 NBFU= 208 135 Initial guess from the checkpoint file: "/var/tmp/pbs.2604871.pbs/chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Virtual (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) ExpMin= 4.20D-02 ExpMax= 3.01D+05 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. An orbital has undefined symmetry, so N**3 symmetry is turned off. EnCoef did 5 forward-backward iterations EnCoef did 4 forward-backward iterations SCF Done: E(RM062X) = -1751.12854354 A.U. after 16 cycles NFock= 16 Conv=0.30D-08 -V/T= 2.0022 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 6903 NPrTT= 24347 LenC2= 6364 LenP2D= 16319. LDataN: DoStor=T MaxTD1= 9 Len= 602 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 26 0.000000000 -0.000000000 -0.003078669 2 6 -0.000000000 -0.002605771 0.002858964 3 8 -0.000000000 -0.000579483 -0.001400377 4 6 -0.002256664 0.001302885 0.002858964 5 6 0.000000000 -0.000000000 0.003151552 6 6 0.002256664 0.001302885 0.002858964 7 8 -0.000501847 0.000289741 -0.001400377 8 8 0.000501847 0.000289741 -0.001400377 9 7 -0.000000000 0.000000000 0.018382012 10 7 0.000000000 -0.000000000 -0.022830654 ------------------------------------------------------------------- Cartesian Forces: Max 0.022830654 RMS 0.005568750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022830654 RMS 0.004637981 Search for a local minimum. Step number 6 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.66D-03 DEPred=-1.22D-03 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 2.4000D+00 3.5775D-01 Trust test= 1.37D+00 RLast= 1.19D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.00766 0.01295 0.01295 0.03971 Eigenvalues --- 0.05314 0.05314 0.05314 0.05314 0.05314 Eigenvalues --- 0.09360 0.10096 0.14241 0.16217 0.18978 Eigenvalues --- 0.18978 0.23363 0.25000 0.42311 0.73414 Eigenvalues --- 1.52731 1.52731 1.54556 1.72021 RFO step: Lambda=-1.17835387D-03 EMin= 7.65814587D-03 Quartic linear search produced a step of 0.64364. Iteration 1 RMS(Cart)= 0.09029740 RMS(Int)= 0.00336798 Iteration 2 RMS(Cart)= 0.00369501 RMS(Int)= 0.00052182 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00052182 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00052182 ClnCor: largest displacement from symmetrization is 6.12D-03 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.58051 -0.00349 -0.01516 -0.02251 -0.03780 3.54271 R2 3.58051 -0.00349 -0.01516 -0.02251 -0.03780 3.54271 R3 3.25743 -0.00130 0.01144 0.00764 0.01908 3.27651 R4 3.58051 -0.00349 -0.01516 -0.02251 -0.03780 3.54271 R5 2.12394 -0.00004 -0.00211 0.00072 -0.00139 2.12255 R6 2.12394 -0.00004 -0.00211 0.00072 -0.00139 2.12255 R7 2.43823 -0.00445 0.02318 -0.02925 -0.00607 2.43216 R8 2.12394 -0.00004 -0.00211 0.00072 -0.00139 2.12255 R9 2.14243 -0.02283 -0.00652 -0.00758 -0.01410 2.12833 A1 1.72418 -0.00076 -0.01902 -0.02061 -0.04028 1.68390 A2 2.07273 0.00090 0.01505 0.01569 0.03096 2.10369 A3 1.72418 -0.00170 -0.01902 -0.01942 -0.04028 1.68390 A4 2.07273 0.00090 0.01505 0.01569 0.03096 2.10369 A5 1.72418 -0.00170 -0.01902 -0.01942 -0.04028 1.68390 A6 2.07273 0.00145 0.01505 0.01504 0.03096 2.10369 A7 3.00781 0.00322 0.02287 0.04457 0.06742 3.07523 A8 3.00781 0.00322 0.02287 0.04457 0.06742 3.07523 A9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A10 3.00781 0.00322 0.02287 0.04457 0.06742 3.07523 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 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 D1 -2.09440 -0.00058 0.00000 0.00077 0.00000 -2.09440 D2 1.75212 -0.00142 -0.02762 -0.02841 -0.05376 1.69836 D3 -2.26553 -0.00071 -0.01381 -0.01421 -0.02688 -2.29241 D4 2.26553 0.00071 0.01381 0.01421 0.02688 2.29241 Item Value Threshold Converged? Maximum Force 0.022831 0.000450 NO RMS Force 0.004638 0.000300 NO Maximum Displacement 0.173285 0.001800 NO RMS Displacement 0.091989 0.001200 NO Predicted change in Energy=-8.624453D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 0.000000 -0.000000 -0.016408 2 6 0 0.000000 1.614774 -0.968816 3 8 0 0.000000 2.617950 -1.474018 4 6 0 1.398435 -0.807387 -0.968816 5 6 0 0.000000 -0.000000 1.717447 6 6 0 -1.398435 -0.807387 -0.968816 7 8 0 2.267212 -1.308975 -1.474018 8 8 0 -2.267212 -1.308975 -1.474018 9 7 0 0.000000 -0.000000 3.004490 10 7 0 0.000000 -0.000000 4.130753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Fe 0.000000 2 C 1.874721 0.000000 3 O 2.996380 1.123206 0.000000 4 C 1.874721 2.796871 3.734138 0.000000 5 C 1.733855 3.134248 4.127846 3.134248 0.000000 6 C 1.874721 2.796871 3.734138 2.796871 3.134248 7 O 2.996380 3.734138 4.534423 1.123206 4.127846 8 O 2.996380 3.734138 4.534423 3.734138 4.127846 9 N 3.020897 4.288899 5.187552 4.288899 1.287042 10 N 4.147161 5.349122 6.186042 5.349122 2.413306 6 7 8 9 10 6 C 0.000000 7 O 3.734138 0.000000 8 O 1.123206 4.534423 0.000000 9 N 4.288899 5.187552 5.187552 0.000000 10 N 5.349122 6.186042 6.186042 1.126263 0.000000 Stoichiometry C4FeN2O3 Framework group C3V[C3(NNCFe),3SGV(CO)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 0.000000 0.000000 0.096063 2 6 0 0.000000 1.614774 1.048471 3 8 0 0.000000 2.617950 1.553673 4 6 0 -1.398435 -0.807387 1.048471 5 6 0 0.000000 0.000000 -1.637792 6 6 0 1.398435 -0.807387 1.048471 7 8 0 -2.267212 -1.308975 1.553673 8 8 0 2.267212 -1.308975 1.553673 9 7 0 0.000000 0.000000 -2.924834 10 7 0 0.000000 0.000000 -4.051098 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1954809 0.6746655 0.6746655 Standard basis: def2TZVPP (5D, 7F) There are 250 symmetry adapted cartesian basis functions of A' symmetry. There are 154 symmetry adapted cartesian basis functions of A" symmetry. There are 208 symmetry adapted basis functions of A' symmetry. There are 135 symmetry adapted basis functions of A" symmetry. 343 basis functions, 589 primitive gaussians, 404 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 642.2331244485 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 6903 NPrTT= 24347 LenC2= 6370 LenP2D= 16356. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 343 RedAO= T EigKep= 5.16D-05 NBF= 208 135 NBsUse= 343 1.00D-06 EigRej= -1.00D+00 NBFU= 208 135 Initial guess from the checkpoint file: "/var/tmp/pbs.2604871.pbs/chk.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Virtual (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) ExpMin= 4.20D-02 ExpMax= 3.01D+05 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RM062X) = -1751.12941530 A.U. after 16 cycles NFock= 16 Conv=0.52D-08 -V/T= 2.0021 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 6903 NPrTT= 24347 LenC2= 6370 LenP2D= 16356. LDataN: DoStor=T MaxTD1= 9 Len= 602 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 26 -0.000000000 -0.000000000 0.005381593 2 6 -0.000000000 -0.003367184 0.001864058 3 8 0.000000000 0.002863462 -0.001428781 4 6 -0.002916066 0.001683592 0.001864058 5 6 0.000000000 0.000000000 -0.005955104 6 6 0.002916066 0.001683592 0.001864058 7 8 0.002479831 -0.001431731 -0.001428781 8 8 -0.002479831 -0.001431731 -0.001428781 9 7 -0.000000000 -0.000000000 0.003568075 10 7 0.000000000 -0.000000000 -0.004300394 ------------------------------------------------------------------- Cartesian Forces: Max 0.005955104 RMS 0.002386139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006687424 RMS 0.001818696 Search for a local minimum. Step number 7 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -8.72D-04 DEPred=-8.62D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 2.4000D+00 5.2482D-01 Trust test= 1.01D+00 RLast= 1.75D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.00766 0.01295 0.01295 0.04661 Eigenvalues --- 0.05314 0.05314 0.05314 0.05314 0.05314 Eigenvalues --- 0.09187 0.09866 0.13838 0.15118 0.18978 Eigenvalues --- 0.18978 0.23023 0.25000 0.40733 0.76953 Eigenvalues --- 1.52731 1.52731 1.58886 1.63764 RFO step: Lambda=-1.38493385D-04 EMin= 7.65814587D-03 Quartic linear search produced a step of -0.02520. Iteration 1 RMS(Cart)= 0.00995683 RMS(Int)= 0.00002035 Iteration 2 RMS(Cart)= 0.00003134 RMS(Int)= 0.00000234 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000234 ClnCor: largest displacement from symmetrization is 8.49D-04 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.54271 -0.00066 0.00095 -0.00636 -0.00525 3.53745 R2 3.54271 -0.00066 0.00095 -0.00636 -0.00525 3.53745 R3 3.27651 -0.00669 -0.00048 -0.01235 -0.01284 3.26368 R4 3.54271 -0.00066 0.00095 -0.00636 -0.00525 3.53745 R5 2.12255 0.00320 0.00004 0.00191 0.00194 2.12450 R6 2.12255 0.00320 0.00004 0.00191 0.00194 2.12450 R7 2.43216 -0.00073 0.00015 0.00532 0.00547 2.43763 R8 2.12255 0.00320 0.00004 0.00191 0.00194 2.12450 R9 2.12833 -0.00430 0.00036 -0.00565 -0.00529 2.12304 A1 1.68390 0.00009 0.00102 0.00465 0.00562 1.68952 A2 2.10369 -0.00010 -0.00078 -0.00340 -0.00426 2.09943 A3 1.68390 0.00019 0.00102 0.00463 0.00562 1.68952 A4 2.10369 -0.00010 -0.00078 -0.00340 -0.00426 2.09943 A5 1.68390 0.00019 0.00102 0.00463 0.00562 1.68952 A6 2.10369 -0.00016 -0.00078 -0.00373 -0.00426 2.09943 A7 3.07523 -0.00003 -0.00170 -0.00069 -0.00237 3.07286 A8 3.07523 -0.00003 -0.00170 -0.00069 -0.00237 3.07286 A9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A10 3.07523 -0.00003 -0.00170 -0.00069 -0.00237 3.07286 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 D1 -2.09440 0.00006 -0.00000 -0.00024 -0.00000 -2.09440 D2 1.69836 0.00014 0.00135 0.00592 0.00720 1.70556 D3 -2.29241 0.00007 0.00068 0.00296 0.00360 -2.28881 D4 2.29241 -0.00007 -0.00068 -0.00296 -0.00360 2.28881 Item Value Threshold Converged? Maximum Force 0.006687 0.000450 NO RMS Force 0.001819 0.000300 NO Maximum Displacement 0.022600 0.001800 NO RMS Displacement 0.009893 0.001200 NO Predicted change in Energy=-7.000155D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 0.000000 -0.000000 -0.021575 2 6 0 0.000000 1.616416 -0.965694 3 8 0 0.000000 2.623839 -1.464695 4 6 0 1.399857 -0.808208 -0.965694 5 6 0 0.000000 -0.000000 1.705488 6 6 0 -1.399857 -0.808208 -0.965694 7 8 0 2.272312 -1.311920 -1.464695 8 8 0 -2.272312 -1.311920 -1.464695 9 7 0 0.000000 -0.000000 2.995424 10 7 0 0.000000 -0.000000 4.118886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Fe 0.000000 2 C 1.871940 0.000000 3 O 2.994516 1.124235 0.000000 4 C 1.871940 2.799715 3.739994 0.000000 5 C 1.727063 3.122181 4.115166 3.122181 0.000000 6 C 1.871940 2.799715 3.739994 2.799715 3.122181 7 O 2.994516 3.739994 4.544623 1.124235 4.115166 8 O 2.994516 3.739994 4.544623 3.739994 4.115166 9 N 3.016999 4.278230 5.174668 4.278230 1.289936 10 N 4.140462 5.335331 6.169353 5.335331 2.413398 6 7 8 9 10 6 C 0.000000 7 O 3.739994 0.000000 8 O 1.124235 4.544623 0.000000 9 N 4.278230 5.174668 5.174668 0.000000 10 N 5.335331 6.169353 6.169353 1.123462 0.000000 Stoichiometry C4FeN2O3 Framework group C3V[C3(NNCFe),3SGV(CO)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 0.000000 0.000000 0.100405 2 6 0 0.000000 1.616416 1.044523 3 8 0 0.000000 2.623839 1.543524 4 6 0 -1.399857 -0.808208 1.044523 5 6 0 0.000000 0.000000 -1.626659 6 6 0 1.399857 -0.808208 1.044523 7 8 0 -2.272312 -1.311920 1.543524 8 8 0 2.272312 -1.311920 1.543524 9 7 0 0.000000 0.000000 -2.916594 10 7 0 0.000000 0.000000 -4.040057 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1907706 0.6776355 0.6776355 Standard basis: def2TZVPP (5D, 7F) There are 250 symmetry adapted cartesian basis functions of A' symmetry. There are 154 symmetry adapted cartesian basis functions of A" symmetry. There are 208 symmetry adapted basis functions of A' symmetry. There are 135 symmetry adapted basis functions of A" symmetry. 343 basis functions, 589 primitive gaussians, 404 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 642.8650665775 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 6903 NPrTT= 24347 LenC2= 6373 LenP2D= 16361. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 343 RedAO= T EigKep= 5.03D-05 NBF= 208 135 NBsUse= 343 1.00D-06 EigRej= -1.00D+00 NBFU= 208 135 Initial guess from the checkpoint file: "/var/tmp/pbs.2604871.pbs/chk.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Virtual (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (E) (E) ExpMin= 4.20D-02 ExpMax= 3.01D+05 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RM062X) = -1751.12950251 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0021 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 6903 NPrTT= 24347 LenC2= 6373 LenP2D= 16361. LDataN: DoStor=T MaxTD1= 9 Len= 602 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 26 0.000000000 -0.000000000 0.004044551 2 6 -0.000000000 -0.001306951 0.000305941 3 8 0.000000000 0.000946101 -0.000390063 4 6 -0.001131853 0.000653476 0.000305941 5 6 0.000000000 0.000000000 -0.001772063 6 6 0.001131853 0.000653476 0.000305941 7 8 0.000819348 -0.000473051 -0.000390063 8 8 -0.000819348 -0.000473051 -0.000390063 9 7 0.000000000 -0.000000000 -0.002877918 10 7 0.000000000 -0.000000000 0.000857796 ------------------------------------------------------------------- Cartesian Forces: Max 0.004044551 RMS 0.001111512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003792185 RMS 0.000891705 Search for a local minimum. Step number 8 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 8 DE= -8.72D-05 DEPred=-7.00D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-02 DXNew= 2.4000D+00 7.1016D-02 Trust test= 1.25D+00 RLast= 2.37D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.00766 0.01295 0.01295 0.04686 Eigenvalues --- 0.05314 0.05314 0.05314 0.05314 0.05314 Eigenvalues --- 0.09886 0.09897 0.13101 0.14799 0.18978 Eigenvalues --- 0.18978 0.23241 0.25000 0.39239 0.59355 Eigenvalues --- 1.51293 1.52731 1.52731 1.78397 RFO step: Lambda=-3.71278290D-05 EMin= 7.65814587D-03 Quartic linear search produced a step of 0.32923. Iteration 1 RMS(Cart)= 0.00353606 RMS(Int)= 0.00000367 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000326 ClnCor: largest displacement from symmetrization is 9.17D-04 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.53745 -0.00027 -0.00173 -0.00245 -0.00419 3.53327 R2 3.53745 -0.00027 -0.00173 -0.00245 -0.00419 3.53327 R3 3.26368 -0.00379 -0.00423 -0.00473 -0.00895 3.25472 R4 3.53745 -0.00027 -0.00173 -0.00245 -0.00419 3.53327 R5 2.12450 0.00102 0.00064 0.00050 0.00114 2.12563 R6 2.12450 0.00102 0.00064 0.00050 0.00114 2.12563 R7 2.43763 -0.00202 0.00180 -0.00402 -0.00222 2.43540 R8 2.12450 0.00102 0.00064 0.00050 0.00114 2.12563 R9 2.12304 0.00086 -0.00174 0.00076 -0.00098 2.12205 A1 1.68952 -0.00015 0.00185 -0.00360 -0.00188 1.68764 A2 2.09943 0.00017 -0.00140 0.00280 0.00143 2.10085 A3 1.68952 -0.00032 0.00185 -0.00389 -0.00188 1.68764 A4 2.09943 0.00017 -0.00140 0.00280 0.00143 2.10085 A5 1.68952 -0.00032 0.00185 -0.00389 -0.00188 1.68764 A6 2.09943 0.00027 -0.00140 0.00304 0.00143 2.10085 A7 3.07286 -0.00015 -0.00078 -0.00087 -0.00165 3.07121 A8 3.07286 -0.00015 -0.00078 -0.00087 -0.00165 3.07121 A9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A10 3.07286 -0.00015 -0.00078 -0.00087 -0.00165 3.07121 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 D1 -2.09440 -0.00010 -0.00000 -0.00014 0.00000 -2.09440 D2 1.70556 -0.00024 0.00237 -0.00472 -0.00241 1.70314 D3 -2.28881 -0.00012 0.00118 -0.00236 -0.00121 -2.29002 D4 2.28881 0.00012 -0.00118 0.00236 0.00121 2.29002 Item Value Threshold Converged? Maximum Force 0.003792 0.000450 NO RMS Force 0.000892 0.000300 NO Maximum Displacement 0.007434 0.001800 NO RMS Displacement 0.003523 0.001200 NO Predicted change in Energy=-2.427560D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 0.000000 -0.000000 -0.019074 2 6 0 0.000000 1.613156 -0.964375 3 8 0 0.000000 2.621228 -1.463420 4 6 0 1.397034 -0.806578 -0.964375 5 6 0 0.000000 -0.000000 1.703252 6 6 0 -1.397034 -0.806578 -0.964375 7 8 0 2.270050 -1.310614 -1.463420 8 8 0 -2.270050 -1.310614 -1.463420 9 7 0 0.000000 -0.000000 2.992011 10 7 0 0.000000 -0.000000 4.114952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Fe 0.000000 2 C 1.869724 0.000000 3 O 2.992821 1.124836 0.000000 4 C 1.869724 2.794068 3.735051 0.000000 5 C 1.722325 3.117451 4.110797 3.117451 0.000000 6 C 1.869724 2.794068 3.735051 2.794068 3.117451 7 O 2.992821 3.735051 4.540101 1.124836 4.110797 8 O 2.992821 3.735051 4.540101 3.735051 4.110797 9 N 3.011084 4.272617 5.169304 4.272617 1.288759 10 N 4.134026 5.329337 6.163528 5.329337 2.411701 6 7 8 9 10 6 C 0.000000 7 O 3.735051 0.000000 8 O 1.124836 4.540101 0.000000 9 N 4.272617 5.169304 5.169304 0.000000 10 N 5.329337 6.163528 6.163528 1.122942 0.000000 Stoichiometry C4FeN2O3 Framework group C3V[C3(NNCFe),3SGV(CO)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 0.000000 0.000000 0.098523 2 6 0 0.000000 1.613156 1.043824 3 8 0 0.000000 2.621228 1.542869 4 6 0 -1.397034 -0.806578 1.043824 5 6 0 0.000000 0.000000 -1.623803 6 6 0 1.397034 -0.806578 1.043824 7 8 0 -2.270050 -1.310614 1.542869 8 8 0 2.270050 -1.310614 1.542869 9 7 0 0.000000 0.000000 -2.912562 10 7 0 0.000000 0.000000 -4.035503 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1936849 0.6791327 0.6791327 Standard basis: def2TZVPP (5D, 7F) There are 250 symmetry adapted cartesian basis functions of A' symmetry. There are 154 symmetry adapted cartesian basis functions of A" symmetry. There are 208 symmetry adapted basis functions of A' symmetry. There are 135 symmetry adapted basis functions of A" symmetry. 343 basis functions, 589 primitive gaussians, 404 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 643.5423588528 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 6903 NPrTT= 24347 LenC2= 6373 LenP2D= 16362. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 343 RedAO= T EigKep= 4.95D-05 NBF= 208 135 NBsUse= 343 1.00D-06 EigRej= -1.00D+00 NBFU= 208 135 Initial guess from the checkpoint file: "/var/tmp/pbs.2604871.pbs/chk.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Virtual (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (E) (E) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RM062X) = -1751.12953216 A.U. after 14 cycles NFock= 14 Conv=0.80D-08 -V/T= 2.0021 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 6903 NPrTT= 24347 LenC2= 6373 LenP2D= 16362. LDataN: DoStor=T MaxTD1= 9 Len= 602 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 26 0.000000000 -0.000000000 0.001699254 2 6 0.000000000 0.000243884 -0.000170476 3 8 -0.000000000 -0.000214395 0.000073563 4 6 0.000211210 -0.000121942 -0.000170476 5 6 0.000000000 0.000000000 -0.001063161 6 6 -0.000211210 -0.000121942 -0.000170476 7 8 -0.000185672 0.000107198 0.000073563 8 8 0.000185672 0.000107198 0.000073563 9 7 0.000000000 0.000000000 -0.002263254 10 7 0.000000000 -0.000000000 0.001917901 ------------------------------------------------------------------- Cartesian Forces: Max 0.002263254 RMS 0.000664284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001917901 RMS 0.000456201 Search for a local minimum. Step number 9 out of a maximum of 39 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 5 6 7 8 9 DE= -2.97D-05 DEPred=-2.43D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-02 DXNew= 2.4000D+00 3.9814D-02 Trust test= 1.22D+00 RLast= 1.33D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00766 0.00766 0.01295 0.01295 0.04668 Eigenvalues --- 0.05314 0.05314 0.05314 0.05314 0.05314 Eigenvalues --- 0.09864 0.09887 0.13681 0.15175 0.18978 Eigenvalues --- 0.18978 0.23184 0.25000 0.32591 0.51444 Eigenvalues --- 1.52731 1.52731 1.54368 1.95126 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 RFO step: Lambda=-7.96751487D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27755 -0.27755 Iteration 1 RMS(Cart)= 0.00134110 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000041 ClnCor: largest displacement from symmetrization is 9.97D-05 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.53327 0.00007 -0.00116 0.00084 -0.00030 3.53296 R2 3.53327 0.00007 -0.00116 0.00084 -0.00030 3.53296 R3 3.25472 -0.00141 -0.00248 -0.00137 -0.00386 3.25086 R4 3.53327 0.00007 -0.00116 0.00084 -0.00030 3.53296 R5 2.12563 -0.00022 0.00032 -0.00023 0.00008 2.12571 R6 2.12563 -0.00022 0.00032 -0.00023 0.00008 2.12571 R7 2.43540 -0.00035 -0.00062 -0.00018 -0.00079 2.43461 R8 2.12563 -0.00022 0.00032 -0.00023 0.00008 2.12571 R9 2.12205 0.00192 -0.00027 0.00112 0.00085 2.12290 A1 1.68764 -0.00006 -0.00052 -0.00036 -0.00091 1.68673 A2 2.10085 0.00007 0.00040 0.00030 0.00069 2.10154 A3 1.68764 -0.00013 -0.00052 -0.00042 -0.00091 1.68673 A4 2.10085 0.00007 0.00040 0.00030 0.00069 2.10154 A5 1.68764 -0.00013 -0.00052 -0.00042 -0.00091 1.68673 A6 2.10085 0.00011 0.00040 0.00030 0.00069 2.10154 A7 3.07121 0.00006 -0.00046 0.00110 0.00064 3.07186 A8 3.07121 0.00006 -0.00046 0.00110 0.00064 3.07186 A9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A10 3.07121 0.00006 -0.00046 0.00110 0.00064 3.07186 A11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 D1 -2.09440 -0.00004 0.00000 -0.00006 -0.00000 -2.09440 D2 1.70314 -0.00010 -0.00067 -0.00048 -0.00117 1.70198 D3 -2.29002 -0.00005 -0.00034 -0.00024 -0.00058 -2.29060 D4 2.29002 0.00005 0.00034 0.00024 0.00058 2.29060 Item Value Threshold Converged? Maximum Force 0.001918 0.000450 NO RMS Force 0.000456 0.000300 NO Maximum Displacement 0.003183 0.001800 NO RMS Displacement 0.001331 0.001200 NO Predicted change in Energy=-3.983194D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 0.000000 -0.000000 -0.017389 2 6 0 0.000000 1.612365 -0.963722 3 8 0 0.000000 2.619809 -1.464132 4 6 0 1.396349 -0.806183 -0.963722 5 6 0 0.000000 -0.000000 1.702894 6 6 0 -1.396349 -0.806183 -0.963722 7 8 0 2.268821 -1.309905 -1.464132 8 8 0 -2.268821 -1.309905 -1.464132 9 7 0 0.000000 -0.000000 2.991233 10 7 0 0.000000 -0.000000 4.114624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Fe 0.000000 2 C 1.869563 0.000000 3 O 2.992735 1.124879 0.000000 4 C 1.869563 2.792698 3.733312 0.000000 5 C 1.720283 3.116178 4.110165 3.116178 0.000000 6 C 1.869563 2.792698 3.733312 2.792698 3.116178 7 O 2.992735 3.733312 4.537642 1.124879 4.110165 8 O 2.992735 3.733312 4.537642 3.733312 4.110165 9 N 3.008622 4.270995 5.168528 4.270995 1.288339 10 N 4.132014 5.328163 6.163272 5.328163 2.411730 6 7 8 9 10 6 C 0.000000 7 O 3.733312 0.000000 8 O 1.124879 4.537642 0.000000 9 N 4.270995 5.168528 5.168528 0.000000 10 N 5.328163 6.163272 6.163272 1.123391 0.000000 Stoichiometry C4FeN2O3 Framework group C3V[C3(NNCFe),3SGV(CO)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 0.000000 0.000000 0.097163 2 6 0 0.000000 1.612365 1.043496 3 8 0 0.000000 2.619809 1.543906 4 6 0 -1.396349 -0.806183 1.043496 5 6 0 0.000000 0.000000 -1.623121 6 6 0 1.396349 -0.806183 1.043496 7 8 0 -2.268821 -1.309905 1.543906 8 8 0 2.268821 -1.309905 1.543906 9 7 0 0.000000 0.000000 -2.911460 10 7 0 0.000000 0.000000 -4.034851 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1949516 0.6794070 0.6794070 Standard basis: def2TZVPP (5D, 7F) There are 250 symmetry adapted cartesian basis functions of A' symmetry. There are 154 symmetry adapted cartesian basis functions of A" symmetry. There are 208 symmetry adapted basis functions of A' symmetry. There are 135 symmetry adapted basis functions of A" symmetry. 343 basis functions, 589 primitive gaussians, 404 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 643.7082933066 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 6903 NPrTT= 24347 LenC2= 6374 LenP2D= 16364. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 343 RedAO= T EigKep= 4.93D-05 NBF= 208 135 NBsUse= 343 1.00D-06 EigRej= -1.00D+00 NBFU= 208 135 Initial guess from the checkpoint file: "/var/tmp/pbs.2604871.pbs/chk.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Virtual (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (E) (E) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RM062X) = -1751.12953706 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0021 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 6903 NPrTT= 24347 LenC2= 6374 LenP2D= 16364. LDataN: DoStor=T MaxTD1= 9 Len= 602 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 26 0.000000000 -0.000000000 0.000492160 2 6 0.000000000 0.000309398 -0.000194669 3 8 -0.000000000 -0.000259920 0.000115083 4 6 0.000267947 -0.000154699 -0.000194669 5 6 0.000000000 0.000000000 -0.000378681 6 6 -0.000267947 -0.000154699 -0.000194669 7 8 -0.000225097 0.000129960 0.000115083 8 8 0.000225097 0.000129960 0.000115083 9 7 -0.000000000 0.000000000 -0.000646903 10 7 -0.000000000 0.000000000 0.000772183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772183 RMS 0.000261001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000772183 RMS 0.000182603 Search for a local minimum. Step number 10 out of a maximum of 39 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 5 6 7 8 9 10 DE= -4.89D-06 DEPred=-3.98D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 4.87D-03 DXNew= 2.4000D+00 1.4616D-02 Trust test= 1.23D+00 RLast= 4.87D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00766 0.00766 0.01295 0.01295 0.04562 Eigenvalues --- 0.05314 0.05314 0.05314 0.05314 0.05314 Eigenvalues --- 0.09882 0.09892 0.13837 0.15505 0.18978 Eigenvalues --- 0.18978 0.23239 0.25000 0.28528 0.54063 Eigenvalues --- 1.52731 1.52731 1.58218 1.64716 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 RFO step: Lambda=-1.22379261D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.58645 -0.67325 0.08680 Iteration 1 RMS(Cart)= 0.00122989 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 1.01D-04 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.53296 0.00008 0.00019 0.00028 0.00046 3.53343 R2 3.53296 0.00008 0.00019 0.00028 0.00046 3.53343 R3 3.25086 -0.00025 -0.00149 0.00072 -0.00076 3.25010 R4 3.53296 0.00008 0.00019 0.00028 0.00046 3.53343 R5 2.12571 -0.00028 -0.00005 -0.00012 -0.00017 2.12554 R6 2.12571 -0.00028 -0.00005 -0.00012 -0.00017 2.12554 R7 2.43461 0.00013 -0.00027 0.00030 0.00003 2.43463 R8 2.12571 -0.00028 -0.00005 -0.00012 -0.00017 2.12554 R9 2.12290 0.00077 0.00058 0.00000 0.00058 2.12349 A1 1.68673 -0.00004 -0.00037 -0.00048 -0.00087 1.68587 A2 2.10154 0.00004 0.00028 0.00037 0.00066 2.10220 A3 1.68673 -0.00008 -0.00037 -0.00051 -0.00087 1.68587 A4 2.10154 0.00004 0.00028 0.00037 0.00066 2.10220 A5 1.68673 -0.00008 -0.00037 -0.00051 -0.00087 1.68587 A6 2.10154 0.00006 0.00028 0.00040 0.00066 2.10220 A7 3.07186 0.00003 0.00052 0.00003 0.00055 3.07241 A8 3.07186 0.00003 0.00052 0.00003 0.00055 3.07241 A9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A10 3.07186 0.00003 0.00052 0.00003 0.00055 3.07241 A11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 D1 -2.09440 -0.00002 0.00000 -0.00002 0.00000 -2.09440 D2 1.70198 -0.00006 -0.00047 -0.00062 -0.00111 1.70087 D3 -2.29060 -0.00003 -0.00024 -0.00031 -0.00055 -2.29116 D4 2.29060 0.00003 0.00024 0.00031 0.00055 2.29116 Item Value Threshold Converged? Maximum Force 0.000772 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.002270 0.001800 NO RMS Displacement 0.001220 0.001200 NO Predicted change in Energy=-6.053391D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 0.000000 -0.000000 -0.016232 2 6 0 0.000000 1.611956 -0.963747 3 8 0 0.000000 2.618712 -1.465334 4 6 0 1.395994 -0.805978 -0.963747 5 6 0 0.000000 -0.000000 1.703648 6 6 0 -1.395994 -0.805978 -0.963747 7 8 0 2.267872 -1.309356 -1.465334 8 8 0 -2.267872 -1.309356 -1.465334 9 7 0 0.000000 -0.000000 2.992000 10 7 0 0.000000 -0.000000 4.115701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Fe 0.000000 2 C 1.869809 0.000000 3 O 2.992917 1.124788 0.000000 4 C 1.869809 2.791989 3.732143 0.000000 5 C 1.719880 3.116632 4.110973 3.116632 0.000000 6 C 1.869809 2.791989 3.732143 2.791989 3.116632 7 O 2.992917 3.732143 4.535743 1.124788 4.110973 8 O 2.992917 3.732143 4.535743 3.732143 4.110973 9 N 3.008233 4.271573 5.169669 4.271573 1.288353 10 N 4.131933 5.329089 6.164868 5.329089 2.412053 6 7 8 9 10 6 C 0.000000 7 O 3.732143 0.000000 8 O 1.124788 4.535743 0.000000 9 N 4.271573 5.169669 5.169669 0.000000 10 N 5.329089 6.164868 6.164868 1.123701 0.000000 Stoichiometry C4FeN2O3 Framework group C3V[C3(NNCFe),3SGV(CO)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 0.000000 0.000000 0.096213 2 6 0 0.000000 1.611956 1.043728 3 8 0 0.000000 2.618712 1.545314 4 6 0 -1.395994 -0.805978 1.043728 5 6 0 0.000000 0.000000 -1.623667 6 6 0 1.395994 -0.805978 1.043728 7 8 0 -2.267872 -1.309356 1.545314 8 8 0 2.267872 -1.309356 1.545314 9 7 0 0.000000 0.000000 -2.912020 10 7 0 0.000000 0.000000 -4.035720 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958655 0.6792065 0.6792065 Standard basis: def2TZVPP (5D, 7F) There are 250 symmetry adapted cartesian basis functions of A' symmetry. There are 154 symmetry adapted cartesian basis functions of A" symmetry. There are 208 symmetry adapted basis functions of A' symmetry. There are 135 symmetry adapted basis functions of A" symmetry. 343 basis functions, 589 primitive gaussians, 404 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 643.7070240696 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 6903 NPrTT= 24347 LenC2= 6374 LenP2D= 16364. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 343 RedAO= T EigKep= 4.94D-05 NBF= 208 135 NBsUse= 343 1.00D-06 EigRej= -1.00D+00 NBFU= 208 135 Initial guess from the checkpoint file: "/var/tmp/pbs.2604871.pbs/chk.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Virtual (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (E) (E) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RM062X) = -1751.12953779 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0021 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 6903 NPrTT= 24347 LenC2= 6374 LenP2D= 16364. LDataN: DoStor=T MaxTD1= 9 Len= 602 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 26 0.000000000 -0.000000000 0.000064182 2 6 0.000000000 0.000094274 -0.000044593 3 8 -0.000000000 -0.000064917 0.000024591 4 6 0.000081643 -0.000047137 -0.000044593 5 6 -0.000000000 0.000000000 -0.000057669 6 6 -0.000081643 -0.000047137 -0.000044593 7 8 -0.000056220 0.000032458 0.000024591 8 8 0.000056220 0.000032458 0.000024591 9 7 0.000000000 0.000000000 0.000038650 10 7 -0.000000000 0.000000000 0.000014844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094274 RMS 0.000043299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069071 RMS 0.000027705 Search for a local minimum. Step number 11 out of a maximum of 39 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 5 6 7 8 9 10 11 DE= -7.39D-07 DEPred=-6.05D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 2.82D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00766 0.00766 0.01295 0.01295 0.04357 Eigenvalues --- 0.05314 0.05314 0.05314 0.05314 0.05314 Eigenvalues --- 0.09877 0.10048 0.13156 0.14395 0.18978 Eigenvalues --- 0.18978 0.23220 0.25000 0.27343 0.55106 Eigenvalues --- 1.45002 1.52731 1.52731 1.68982 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 RFO step: Lambda=-5.76630114D-08. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.28275 -0.35053 0.06777 0.00000 Iteration 1 RMS(Cart)= 0.00027982 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.47D-05 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.53343 0.00004 0.00015 0.00011 0.00026 3.53369 R2 3.53343 0.00004 0.00015 0.00011 0.00026 3.53369 R3 3.25010 -0.00000 0.00005 -0.00004 0.00001 3.25011 R4 3.53343 0.00004 0.00015 0.00011 0.00026 3.53369 R5 2.12554 -0.00007 -0.00005 -0.00000 -0.00006 2.12548 R6 2.12554 -0.00007 -0.00005 -0.00000 -0.00006 2.12548 R7 2.43463 0.00005 0.00006 0.00002 0.00008 2.43471 R8 2.12554 -0.00007 -0.00005 -0.00000 -0.00006 2.12548 R9 2.12349 0.00001 0.00011 -0.00006 0.00005 2.12353 A1 1.68587 -0.00000 -0.00018 0.00005 -0.00013 1.68573 A2 2.10220 0.00001 0.00014 -0.00004 0.00010 2.10230 A3 1.68587 -0.00001 -0.00018 0.00005 -0.00013 1.68573 A4 2.10220 0.00001 0.00014 -0.00004 0.00010 2.10230 A5 1.68587 -0.00001 -0.00018 0.00005 -0.00013 1.68573 A6 2.10220 0.00001 0.00014 -0.00004 0.00010 2.10230 A7 3.07241 0.00001 0.00011 0.00011 0.00022 3.07263 A8 3.07241 0.00001 0.00011 0.00011 0.00022 3.07263 A9 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 A10 3.07241 0.00001 0.00011 0.00011 0.00022 3.07263 A11 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 A12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 D1 -2.09440 -0.00000 -0.00000 0.00000 0.00000 -2.09440 D2 1.70087 -0.00001 -0.00023 0.00007 -0.00017 1.70070 D3 -2.29116 -0.00000 -0.00012 0.00003 -0.00008 -2.29124 D4 2.29116 0.00000 0.00012 -0.00003 0.00008 2.29124 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000608 0.001800 YES RMS Displacement 0.000281 0.001200 YES Predicted change in Energy=-2.861240D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8698 -DE/DX = 0.0 ! ! R2 R(1,4) 1.8698 -DE/DX = 0.0 ! ! R3 R(1,5) 1.7199 -DE/DX = 0.0 ! ! R4 R(1,6) 1.8698 -DE/DX = 0.0 ! ! R5 R(2,3) 1.1248 -DE/DX = -0.0001 ! ! R6 R(4,7) 1.1248 -DE/DX = -0.0001 ! ! R7 R(5,9) 1.2884 -DE/DX = 0.0001 ! ! R8 R(6,8) 1.1248 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.1237 -DE/DX = 0.0 ! ! A1 A(2,1,4) 96.593 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.4472 -DE/DX = 0.0 ! ! A3 A(2,1,6) 96.593 -DE/DX = 0.0 ! ! A4 A(4,1,5) 120.4472 -DE/DX = 0.0 ! ! A5 A(4,1,6) 96.593 -DE/DX = 0.0 ! ! A6 A(5,1,6) 120.4472 -DE/DX = 0.0 ! ! A7 L(1,2,3,10,-1) 176.0362 -DE/DX = 0.0 ! ! A8 L(1,4,7,10,-1) 176.0362 -DE/DX = 0.0 ! ! A9 L(1,5,9,3,-1) 180.0 -DE/DX = 0.0 ! ! A10 L(1,6,8,10,-1) 176.0362 -DE/DX = 0.0 ! ! A11 L(5,9,10,3,-1) 180.0 -DE/DX = 0.0 ! ! A12 L(1,2,3,10,-2) 180.0 -DE/DX = 0.0 ! ! A13 L(1,4,7,10,-2) 180.0 -DE/DX = 0.0 ! ! A14 L(1,5,9,3,-2) 180.0 -DE/DX = 0.0 ! ! A15 L(1,6,8,10,-2) 180.0 -DE/DX = 0.0 ! ! A16 L(5,9,10,3,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,5,4) -120.0 -DE/DX = 0.0 ! ! D2 D(2,1,6,4) 97.4527 -DE/DX = 0.0 ! ! D3 D(2,1,6,5) -131.2736 -DE/DX = 0.0 ! ! D4 D(4,1,6,5) 131.2736 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 0.000000 -0.000000 -0.016232 2 6 0 0.000000 1.611956 -0.963747 3 8 0 0.000000 2.618712 -1.465334 4 6 0 1.395994 -0.805978 -0.963747 5 6 0 0.000000 -0.000000 1.703648 6 6 0 -1.395994 -0.805978 -0.963747 7 8 0 2.267872 -1.309356 -1.465334 8 8 0 -2.267872 -1.309356 -1.465334 9 7 0 0.000000 -0.000000 2.992000 10 7 0 0.000000 -0.000000 4.115701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Fe 0.000000 2 C 1.869809 0.000000 3 O 2.992917 1.124788 0.000000 4 C 1.869809 2.791989 3.732143 0.000000 5 C 1.719880 3.116632 4.110973 3.116632 0.000000 6 C 1.869809 2.791989 3.732143 2.791989 3.116632 7 O 2.992917 3.732143 4.535743 1.124788 4.110973 8 O 2.992917 3.732143 4.535743 3.732143 4.110973 9 N 3.008233 4.271573 5.169669 4.271573 1.288353 10 N 4.131933 5.329089 6.164868 5.329089 2.412053 6 7 8 9 10 6 C 0.000000 7 O 3.732143 0.000000 8 O 1.124788 4.535743 0.000000 9 N 4.271573 5.169669 5.169669 0.000000 10 N 5.329089 6.164868 6.164868 1.123701 0.000000 Stoichiometry C4FeN2O3 Framework group C3V[C3(NNCFe),3SGV(CO)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 0.000000 0.000000 0.096213 2 6 0 0.000000 1.611956 1.043728 3 8 0 0.000000 2.618712 1.545314 4 6 0 -1.395994 -0.805978 1.043728 5 6 0 0.000000 0.000000 -1.623667 6 6 0 1.395994 -0.805978 1.043728 7 8 0 -2.267872 -1.309356 1.545314 8 8 0 2.267872 -1.309356 1.545314 9 7 0 0.000000 0.000000 -2.912020 10 7 0 0.000000 0.000000 -4.035720 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958655 0.6792065 0.6792065 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Virtual (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -257.97016 -30.67315 -26.53557 -26.52592 -26.52592 Alpha occ. eigenvalues -- -19.75113 -19.75113 -19.75113 -14.89634 -14.83283 Alpha occ. eigenvalues -- -10.69488 -10.69488 -10.69488 -10.55390 -3.70929 Alpha occ. eigenvalues -- -2.45473 -2.43641 -2.43641 -1.31347 -1.31300 Alpha occ. eigenvalues -- -1.31300 -1.23807 -0.92224 -0.70915 -0.69312 Alpha occ. eigenvalues -- -0.69312 -0.60030 -0.58833 -0.58833 -0.58298 Alpha occ. eigenvalues -- -0.57870 -0.57870 -0.57528 -0.56492 -0.56492 Alpha occ. eigenvalues -- -0.55098 -0.53295 -0.53295 -0.50973 -0.39590 Alpha occ. eigenvalues -- -0.39590 -0.32935 -0.27291 -0.27291 Alpha virt. eigenvalues -- -0.06008 -0.06008 -0.00313 -0.00313 -0.00249 Alpha virt. eigenvalues -- 0.01973 0.01973 0.03247 0.03261 0.11269 Alpha virt. eigenvalues -- 0.11269 0.11813 0.13366 0.13366 0.19317 Alpha virt. eigenvalues -- 0.20813 0.20813 0.23821 0.23821 0.25536 Alpha virt. eigenvalues -- 0.25912 0.28132 0.28132 0.28796 0.31423 Alpha virt. eigenvalues -- 0.31628 0.31747 0.31747 0.35795 0.35795 Alpha virt. eigenvalues -- 0.36276 0.37828 0.38890 0.38890 0.44452 Alpha virt. eigenvalues -- 0.44452 0.44676 0.46812 0.48639 0.48639 Alpha virt. eigenvalues -- 0.49903 0.53090 0.53090 0.56139 0.56139 Alpha virt. eigenvalues -- 0.57659 0.59330 0.59799 0.60663 0.60663 Alpha virt. eigenvalues -- 0.64125 0.64125 0.70333 0.70333 0.74245 Alpha virt. eigenvalues -- 0.76180 0.76180 0.76480 0.76715 0.80125 Alpha virt. eigenvalues -- 0.80125 0.81678 0.82350 0.82350 0.85097 Alpha virt. eigenvalues -- 0.85788 0.85788 0.88176 0.88176 0.89666 Alpha virt. eigenvalues -- 0.91253 0.92673 0.92673 0.97552 0.97552 Alpha virt. eigenvalues -- 1.00355 1.00355 1.01146 1.06117 1.14552 Alpha virt. eigenvalues -- 1.14552 1.16819 1.21272 1.21272 1.30045 Alpha virt. eigenvalues -- 1.34217 1.34217 1.34943 1.37828 1.37828 Alpha virt. eigenvalues -- 1.39950 1.40276 1.40276 1.43950 1.45436 Alpha virt. eigenvalues -- 1.45436 1.47443 1.50714 1.50714 1.51238 Alpha virt. eigenvalues -- 1.54004 1.54004 1.57630 1.57630 1.58518 Alpha virt. eigenvalues -- 1.58518 1.59141 1.59732 1.61693 1.61693 Alpha virt. eigenvalues -- 1.69014 1.75398 1.75398 1.80600 1.92528 Alpha virt. eigenvalues -- 1.92528 1.93200 1.93200 1.95406 1.97949 Alpha virt. eigenvalues -- 1.98437 2.04412 2.09775 2.09775 2.18474 Alpha virt. eigenvalues -- 2.18474 2.21891 2.27960 2.27960 2.28797 Alpha virt. eigenvalues -- 2.31261 2.31261 2.31996 2.37159 2.37159 Alpha virt. eigenvalues -- 2.47532 2.60377 2.61298 2.61298 2.62286 Alpha virt. eigenvalues -- 2.63039 2.63039 2.65027 2.65027 2.67910 Alpha virt. eigenvalues -- 2.67910 2.68909 2.70489 2.71984 2.78037 Alpha virt. eigenvalues -- 2.78037 2.78279 2.81895 2.81895 2.82015 Alpha virt. eigenvalues -- 2.86357 2.86357 2.88680 2.89218 2.89862 Alpha virt. eigenvalues -- 2.90558 2.90558 2.94235 2.94235 2.98043 Alpha virt. eigenvalues -- 2.98482 2.98482 3.02280 3.02603 3.02603 Alpha virt. eigenvalues -- 3.03147 3.03147 3.05306 3.05662 3.09014 Alpha virt. eigenvalues -- 3.09014 3.10319 3.11138 3.11138 3.12639 Alpha virt. eigenvalues -- 3.16306 3.16306 3.16336 3.17383 3.17383 Alpha virt. eigenvalues -- 3.30082 3.30082 3.33560 3.43327 3.49983 Alpha virt. eigenvalues -- 3.50763 3.50763 3.61281 3.61281 3.64158 Alpha virt. eigenvalues -- 3.64190 3.65613 3.65613 3.70466 3.71872 Alpha virt. eigenvalues -- 3.71872 3.72091 3.77220 3.77220 3.80737 Alpha virt. eigenvalues -- 3.85983 3.90737 3.90737 3.96462 3.96462 Alpha virt. eigenvalues -- 3.97405 4.07916 4.07923 4.08314 4.08314 Alpha virt. eigenvalues -- 4.18341 4.37682 4.37682 4.38866 4.38866 Alpha virt. eigenvalues -- 4.55295 4.55295 4.55607 4.67748 4.76184 Alpha virt. eigenvalues -- 4.76184 4.90324 4.90324 4.99126 5.02411 Alpha virt. eigenvalues -- 5.02411 5.08072 5.08105 5.08105 5.08136 Alpha virt. eigenvalues -- 5.08136 5.08147 5.34197 5.34197 5.47918 Alpha virt. eigenvalues -- 5.48426 5.48426 5.50277 5.50277 5.51379 Alpha virt. eigenvalues -- 5.55517 6.21036 6.22932 6.22932 6.23308 Alpha virt. eigenvalues -- 6.23308 6.23419 6.23419 6.23676 6.23719 Alpha virt. eigenvalues -- 6.31984 6.31984 6.33158 6.43846 6.43846 Alpha virt. eigenvalues -- 6.57179 6.59822 6.59822 6.64091 6.66237 Alpha virt. eigenvalues -- 6.68370 6.68370 6.70962 6.71299 6.71299 Alpha virt. eigenvalues -- 7.02380 7.07940 7.09846 7.09846 8.61334 Alpha virt. eigenvalues -- 8.61334 8.62547 8.63349 8.65878 8.65878 Alpha virt. eigenvalues -- 8.73733 8.73733 8.81621 9.50476 9.64917 Alpha virt. eigenvalues -- 9.64917 9.68892 9.80231 9.80231 9.87984 Alpha virt. eigenvalues -- 22.91769 23.07956 23.07956 23.17910 31.86869 Alpha virt. eigenvalues -- 33.13884 43.88876 43.90283 43.90283 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Fe 24.714310 0.274534 -0.033717 0.274534 0.481416 0.274534 2 C 0.274534 4.988083 0.661289 -0.021365 0.010173 -0.021365 3 O -0.033717 0.661289 7.377064 -0.000617 -0.002718 -0.000617 4 C 0.274534 -0.021365 -0.000617 4.988083 0.010173 -0.021365 5 C 0.481416 0.010173 -0.002718 0.010173 5.662757 0.010173 6 C 0.274534 -0.021365 -0.000617 -0.021365 0.010173 4.988083 7 O -0.033717 -0.000617 0.000083 0.661289 -0.002718 -0.000617 8 O -0.033717 -0.000617 0.000083 -0.000617 -0.002718 0.661289 9 N -0.017597 -0.000685 0.000035 -0.000685 0.381802 -0.000685 10 N 0.009150 -0.000029 0.000003 -0.000029 -0.071562 -0.000029 7 8 9 10 1 Fe -0.033717 -0.033717 -0.017597 0.009150 2 C -0.000617 -0.000617 -0.000685 -0.000029 3 O 0.000083 0.000083 0.000035 0.000003 4 C 0.661289 -0.000617 -0.000685 -0.000029 5 C -0.002718 -0.002718 0.381802 -0.071562 6 C -0.000617 0.661289 -0.000685 -0.000029 7 O 7.377064 0.000083 0.000035 0.000003 8 O 0.000083 7.377064 0.000035 0.000003 9 N 0.000035 0.000035 6.093439 0.350521 10 N 0.000003 0.000003 0.350521 6.848382 Mulliken charges: 1 1 Fe 0.090270 2 C 0.110600 3 O -0.000888 4 C 0.110600 5 C -0.476777 6 C 0.110600 7 O -0.000888 8 O -0.000888 9 N 0.193784 10 N -0.136413 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Fe 0.090270 2 C 0.110600 3 O -0.000888 4 C 0.110600 5 C -0.476777 6 C 0.110600 7 O -0.000888 8 O -0.000888 9 N 0.193784 10 N -0.136413 Electronic spatial extent (au): = 1851.7671 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 3.0961 Tot= 3.0961 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.3649 YY= -63.3649 ZZ= -69.4591 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0314 YY= 2.0314 ZZ= -4.0628 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -5.0378 ZZZ= 54.9150 XYY= 0.0000 XXY= 5.0378 XXZ= 2.1800 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.1800 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -516.7293 YYYY= -516.7293 ZZZZ= -1485.5699 XXXY= -0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -12.2382 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -172.2431 XXZZ= -304.8464 YYZZ= -304.8464 XXYZ= 12.2382 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 6.437070240696D+02 E-N=-5.435728514207D+03 KE= 1.747413372308D+03 Symmetry A' KE= 1.469231711590D+03 Symmetry A" KE= 2.781816607177D+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: FUZHUD Storage needed: 354481 in NPA, 471789 in NBO (2595225000 available) GSVD: LWork= 30295 too small for GESVD, short by 142550 words or 142550 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Fe 1 S Cor( 1S) 2.00000 -251.45937 2 Fe 1 S Cor( 2S) 1.99999 -35.68641 3 Fe 1 S Cor( 3S) 1.98690 -5.02667 4 Fe 1 S Val( 4S) 0.45724 0.20755 5 Fe 1 S Ryd( 5S) 0.00043 0.93479 6 Fe 1 S Ryd( 6S) 0.00025 2.37972 7 Fe 1 px Cor( 2p) 2.00000 -26.45259 8 Fe 1 px Cor( 3p) 1.99625 -2.48577 9 Fe 1 px Val( 4p) 0.38913 0.18469 10 Fe 1 px Ryd( 5p) 0.00033 0.88040 11 Fe 1 px Ryd( 6p) 0.00011 2.91000 12 Fe 1 py Cor( 2p) 2.00000 -26.45259 13 Fe 1 py Cor( 3p) 1.99625 -2.48577 14 Fe 1 py Val( 4p) 0.38913 0.18469 15 Fe 1 py Ryd( 5p) 0.00033 0.88040 16 Fe 1 py Ryd( 6p) 0.00011 2.91000 17 Fe 1 pz Cor( 2p) 2.00000 -26.46254 18 Fe 1 pz Cor( 3p) 1.99413 -2.48742 19 Fe 1 pz Val( 4p) 0.52216 0.24215 20 Fe 1 pz Ryd( 5p) 0.00098 1.09153 21 Fe 1 pz Ryd( 6p) 0.00023 3.70576 22 Fe 1 dxy Val( 3d) 1.64852 -0.32520 23 Fe 1 dxy Ryd( 4d) 0.00619 0.60873 24 Fe 1 dxy Ryd( 5d) 0.00004 2.38016 25 Fe 1 dxy Ryd( 6d) 0.00007 2.45865 26 Fe 1 dxz Val( 3d) 1.11434 -0.21867 27 Fe 1 dxz Ryd( 4d) 0.00515 0.97993 28 Fe 1 dxz Ryd( 6d) 0.00024 2.55769 29 Fe 1 dxz Ryd( 5d) 0.00008 2.39606 30 Fe 1 dyz Val( 3d) 1.11434 -0.21867 31 Fe 1 dyz Ryd( 4d) 0.00515 0.97993 32 Fe 1 dyz Ryd( 6d) 0.00024 2.55769 33 Fe 1 dyz Ryd( 5d) 0.00008 2.39606 34 Fe 1 dx2y2 Val( 3d) 1.64852 -0.32520 35 Fe 1 dx2y2 Ryd( 4d) 0.00619 0.60873 36 Fe 1 dx2y2 Ryd( 5d) 0.00004 2.38016 37 Fe 1 dx2y2 Ryd( 6d) 0.00007 2.45865 38 Fe 1 dz2 Val( 3d) 1.83269 -0.39501 39 Fe 1 dz2 Ryd( 4d) 0.00349 0.83402 40 Fe 1 dz2 Ryd( 5d) 0.00009 2.51046 41 Fe 1 dz2 Ryd( 6d) 0.00007 2.56677 42 Fe 1 f(0) Ryd( 4f) 0.00019 3.09981 43 Fe 1 f(0) Ryd( 5f) 0.00002 9.56973 44 Fe 1 f(C1) Ryd( 4f) 0.00013 2.95433 45 Fe 1 f(C1) Ryd( 5f) 0.00000 9.50152 46 Fe 1 f(S1) Ryd( 4f) 0.00013 2.95433 47 Fe 1 f(S1) Ryd( 5f) 0.00000 9.50152 48 Fe 1 f(C2) Ryd( 4f) 0.00031 2.95437 49 Fe 1 f(C2) Ryd( 5f) 0.00000 9.51564 50 Fe 1 f(S2) Ryd( 4f) 0.00031 2.95437 51 Fe 1 f(S2) Ryd( 5f) 0.00000 9.51564 52 Fe 1 f(C3) Ryd( 4f) 0.00000 2.66716 53 Fe 1 f(C3) Ryd( 5f) 0.00000 9.41696 54 Fe 1 f(S3) Ryd( 4f) 0.00009 2.88514 55 Fe 1 f(S3) Ryd( 5f) 0.00001 9.48426 56 Fe 1 g(0) Ryd( 5g) 0.00001 8.65991 57 Fe 1 g(C1) Ryd( 5g) 0.00001 8.63429 58 Fe 1 g(S1) Ryd( 5g) 0.00001 8.63429 59 Fe 1 g(C2) Ryd( 5g) 0.00000 8.58671 60 Fe 1 g(S2) Ryd( 5g) 0.00000 8.58671 61 Fe 1 g(C3) Ryd( 5g) 0.00000 8.58996 62 Fe 1 g(S3) Ryd( 5g) 0.00000 8.61457 63 Fe 1 g(C4) Ryd( 5g) 0.00000 8.61402 64 Fe 1 g(S4) Ryd( 5g) 0.00000 8.61402 65 C 2 S Cor( 1S) 1.99932 -10.54494 66 C 2 S Val( 2S) 1.17297 -0.38475 67 C 2 S Ryd( 3S) 0.02742 1.63307 68 C 2 S Ryd( 4S) 0.00007 2.20111 69 C 2 S Ryd( 5S) 0.00001 20.41150 70 C 2 px Val( 2p) 0.55797 -0.11360 71 C 2 px Ryd( 4p) 0.00287 0.96343 72 C 2 px Ryd( 3p) 0.00006 0.85750 73 C 2 py Val( 2p) 0.76486 -0.01449 74 C 2 py Ryd( 4p) 0.01126 1.29240 75 C 2 py Ryd( 3p) 0.00024 1.17649 76 C 2 pz Val( 2p) 0.60810 -0.08789 77 C 2 pz Ryd( 4p) 0.00472 1.05464 78 C 2 pz Ryd( 3p) 0.00014 0.96619 79 C 2 dxy Ryd( 4d) 0.00109 3.15311 80 C 2 dxy Ryd( 3d) 0.00005 2.34688 81 C 2 dxz Ryd( 4d) 0.00030 2.54628 82 C 2 dxz Ryd( 3d) 0.00004 1.83021 83 C 2 dyz Ryd( 4d) 0.00075 3.14780 84 C 2 dyz Ryd( 3d) 0.00019 2.62160 85 C 2 dx2y2 Ryd( 4d) 0.00044 2.95280 86 C 2 dx2y2 Ryd( 3d) 0.00019 2.46995 87 C 2 dz2 Ryd( 4d) 0.00068 2.87309 88 C 2 dz2 Ryd( 3d) 0.00006 2.26420 89 C 2 f(0) Ryd( 4f) 0.00010 3.08904 90 C 2 f(C1) Ryd( 4f) 0.00000 2.81221 91 C 2 f(S1) Ryd( 4f) 0.00008 3.36886 92 C 2 f(C2) Ryd( 4f) 0.00025 3.32744 93 C 2 f(S2) Ryd( 4f) 0.00005 3.11851 94 C 2 f(C3) Ryd( 4f) 0.00009 3.25320 95 C 2 f(S3) Ryd( 4f) 0.00014 3.28797 96 O 3 S Cor( 1S) 1.99975 -19.44216 97 O 3 S Val( 2S) 1.69215 -1.13680 98 O 3 S Ryd( 3S) 0.00103 1.22326 99 O 3 S Ryd( 4S) 0.00005 6.26225 100 O 3 S Ryd( 5S) 0.00000 40.48945 101 O 3 px Val( 2p) 1.50590 -0.40801 102 O 3 px Ryd( 3p) 0.00076 0.68788 103 O 3 px Ryd( 4p) 0.00001 2.81311 104 O 3 py Val( 2p) 1.64400 -0.49745 105 O 3 py Ryd( 3p) 0.00062 0.59993 106 O 3 py Ryd( 4p) 0.00015 3.87269 107 O 3 pz Val( 2p) 1.54778 -0.43084 108 O 3 pz Ryd( 3p) 0.00088 0.66797 109 O 3 pz Ryd( 4p) 0.00005 3.09032 110 O 3 dxy Ryd( 3d) 0.00663 1.62423 111 O 3 dxy Ryd( 4d) 0.00002 6.28394 112 O 3 dxz Ryd( 3d) 0.00156 1.51535 113 O 3 dxz Ryd( 4d) 0.00000 6.14273 114 O 3 dyz Ryd( 3d) 0.00979 1.87160 115 O 3 dyz Ryd( 4d) 0.00001 6.41085 116 O 3 dx2y2 Ryd( 3d) 0.00826 1.83801 117 O 3 dx2y2 Ryd( 4d) 0.00001 6.36474 118 O 3 dz2 Ryd( 3d) 0.00443 1.59089 119 O 3 dz2 Ryd( 4d) 0.00001 6.22741 120 O 3 f(0) Ryd( 4f) 0.00010 5.41267 121 O 3 f(C1) Ryd( 4f) 0.00000 5.16344 122 O 3 f(S1) Ryd( 4f) 0.00033 5.60129 123 O 3 f(C2) Ryd( 4f) 0.00026 5.66286 124 O 3 f(S2) Ryd( 4f) 0.00016 5.41562 125 O 3 f(C3) Ryd( 4f) 0.00025 5.51330 126 O 3 f(S3) Ryd( 4f) 0.00021 5.61683 127 C 4 S Cor( 1S) 1.99932 -10.54494 128 C 4 S Val( 2S) 1.17297 -0.38475 129 C 4 S Ryd( 3S) 0.02742 1.63307 130 C 4 S Ryd( 4S) 0.00007 2.20111 131 C 4 S Ryd( 5S) 0.00001 20.41150 132 C 4 px Val( 2p) 0.71314 -0.03927 133 C 4 px Ryd( 4p) 0.00917 1.21016 134 C 4 px Ryd( 3p) 0.00020 1.09674 135 C 4 py Val( 2p) 0.60969 -0.08882 136 C 4 py Ryd( 4p) 0.00497 1.04568 137 C 4 py Ryd( 3p) 0.00011 0.93724 138 C 4 pz Val( 2p) 0.60810 -0.08789 139 C 4 pz Ryd( 4p) 0.00472 1.05464 140 C 4 pz Ryd( 3p) 0.00014 0.96619 141 C 4 dxy Ryd( 4d) 0.00060 3.00288 142 C 4 dxy Ryd( 3d) 0.00016 2.43918 143 C 4 dxz Ryd( 4d) 0.00064 2.99742 144 C 4 dxz Ryd( 3d) 0.00016 2.42375 145 C 4 dyz Ryd( 4d) 0.00042 2.69666 146 C 4 dyz Ryd( 3d) 0.00008 2.02806 147 C 4 dx2y2 Ryd( 4d) 0.00093 3.10303 148 C 4 dx2y2 Ryd( 3d) 0.00009 2.37764 149 C 4 dz2 Ryd( 4d) 0.00068 2.87309 150 C 4 dz2 Ryd( 3d) 0.00006 2.26420 151 C 4 f(0) Ryd( 4f) 0.00010 3.08904 152 C 4 f(C1) Ryd( 4f) 0.00006 3.22970 153 C 4 f(S1) Ryd( 4f) 0.00002 2.95138 154 C 4 f(C2) Ryd( 4f) 0.00010 3.17074 155 C 4 f(S2) Ryd( 4f) 0.00020 3.27521 156 C 4 f(C3) Ryd( 4f) 0.00009 3.25320 157 C 4 f(S3) Ryd( 4f) 0.00014 3.28797 158 C 5 S Cor( 1S) 1.99856 -10.40159 159 C 5 S Val( 2S) 1.19015 -0.30095 160 C 5 S Ryd( 4S) 0.01352 1.81186 161 C 5 S Ryd( 3S) 0.00006 1.56639 162 C 5 S Ryd( 5S) 0.00001 21.27482 163 C 5 px Val( 2p) 1.02440 -0.08837 164 C 5 px Ryd( 4p) 0.00445 1.21521 165 C 5 px Ryd( 3p) 0.00013 0.95408 166 C 5 py Val( 2p) 1.02440 -0.08837 167 C 5 py Ryd( 4p) 0.00445 1.21521 168 C 5 py Ryd( 3p) 0.00013 0.95408 169 C 5 pz Val( 2p) 0.89586 -0.06339 170 C 5 pz Ryd( 3p) 0.00417 1.45426 171 C 5 pz Ryd( 4p) 0.00073 1.49680 172 C 5 dxy Ryd( 3d) 0.00005 0.88891 173 C 5 dxy Ryd( 4d) 0.00003 3.05572 174 C 5 dxz Ryd( 3d) 0.00136 1.48571 175 C 5 dxz Ryd( 4d) 0.00048 3.29735 176 C 5 dyz Ryd( 3d) 0.00136 1.48571 177 C 5 dyz Ryd( 4d) 0.00048 3.29735 178 C 5 dx2y2 Ryd( 3d) 0.00005 0.88891 179 C 5 dx2y2 Ryd( 4d) 0.00003 3.05572 180 C 5 dz2 Ryd( 3d) 0.00199 1.78332 181 C 5 dz2 Ryd( 4d) 0.00065 3.64682 182 C 5 f(0) Ryd( 4f) 0.00030 4.55858 183 C 5 f(C1) Ryd( 4f) 0.00078 3.63455 184 C 5 f(S1) Ryd( 4f) 0.00078 3.63455 185 C 5 f(C2) Ryd( 4f) 0.00001 2.98469 186 C 5 f(S2) Ryd( 4f) 0.00001 2.98469 187 C 5 f(C3) Ryd( 4f) 0.00000 2.72285 188 C 5 f(S3) Ryd( 4f) 0.00000 2.72543 189 C 6 S Cor( 1S) 1.99932 -10.54494 190 C 6 S Val( 2S) 1.17297 -0.38475 191 C 6 S Ryd( 3S) 0.02742 1.63307 192 C 6 S Ryd( 4S) 0.00007 2.20111 193 C 6 S Ryd( 5S) 0.00001 20.41150 194 C 6 px Val( 2p) 0.71314 -0.03927 195 C 6 px Ryd( 4p) 0.00917 1.21016 196 C 6 px Ryd( 3p) 0.00020 1.09674 197 C 6 py Val( 2p) 0.60969 -0.08882 198 C 6 py Ryd( 4p) 0.00497 1.04568 199 C 6 py Ryd( 3p) 0.00011 0.93724 200 C 6 pz Val( 2p) 0.60810 -0.08789 201 C 6 pz Ryd( 4p) 0.00472 1.05464 202 C 6 pz Ryd( 3p) 0.00014 0.96619 203 C 6 dxy Ryd( 4d) 0.00060 3.00288 204 C 6 dxy Ryd( 3d) 0.00016 2.43918 205 C 6 dxz Ryd( 4d) 0.00064 2.99742 206 C 6 dxz Ryd( 3d) 0.00016 2.42375 207 C 6 dyz Ryd( 4d) 0.00042 2.69666 208 C 6 dyz Ryd( 3d) 0.00008 2.02806 209 C 6 dx2y2 Ryd( 4d) 0.00093 3.10303 210 C 6 dx2y2 Ryd( 3d) 0.00009 2.37764 211 C 6 dz2 Ryd( 4d) 0.00068 2.87309 212 C 6 dz2 Ryd( 3d) 0.00006 2.26420 213 C 6 f(0) Ryd( 4f) 0.00010 3.08904 214 C 6 f(C1) Ryd( 4f) 0.00006 3.22970 215 C 6 f(S1) Ryd( 4f) 0.00002 2.95138 216 C 6 f(C2) Ryd( 4f) 0.00010 3.17074 217 C 6 f(S2) Ryd( 4f) 0.00020 3.27521 218 C 6 f(C3) Ryd( 4f) 0.00009 3.25320 219 C 6 f(S3) Ryd( 4f) 0.00014 3.28797 220 O 7 S Cor( 1S) 1.99975 -19.44216 221 O 7 S Val( 2S) 1.69215 -1.13680 222 O 7 S Ryd( 3S) 0.00103 1.22326 223 O 7 S Ryd( 4S) 0.00005 6.26225 224 O 7 S Ryd( 5S) 0.00000 40.48945 225 O 7 px Val( 2p) 1.60947 -0.47509 226 O 7 px Ryd( 3p) 0.00066 0.62192 227 O 7 px Ryd( 4p) 0.00012 3.60779 228 O 7 py Val( 2p) 1.54042 -0.43037 229 O 7 py Ryd( 3p) 0.00072 0.66589 230 O 7 py Ryd( 4p) 0.00005 3.07800 231 O 7 pz Val( 2p) 1.54778 -0.43084 232 O 7 pz Ryd( 3p) 0.00088 0.66797 233 O 7 pz Ryd( 4p) 0.00005 3.09032 234 O 7 dxy Ryd( 3d) 0.00785 1.78456 235 O 7 dxy Ryd( 4d) 0.00001 6.34454 236 O 7 dxz Ryd( 3d) 0.00773 1.78254 237 O 7 dxz Ryd( 4d) 0.00001 6.34382 238 O 7 dyz Ryd( 3d) 0.00362 1.60441 239 O 7 dyz Ryd( 4d) 0.00001 6.20976 240 O 7 dx2y2 Ryd( 3d) 0.00704 1.67767 241 O 7 dx2y2 Ryd( 4d) 0.00001 6.30414 242 O 7 dz2 Ryd( 3d) 0.00443 1.59089 243 O 7 dz2 Ryd( 4d) 0.00001 6.22741 244 O 7 f(0) Ryd( 4f) 0.00010 5.41267 245 O 7 f(C1) Ryd( 4f) 0.00025 5.49183 246 O 7 f(S1) Ryd( 4f) 0.00008 5.27290 247 O 7 f(C2) Ryd( 4f) 0.00019 5.47743 248 O 7 f(S2) Ryd( 4f) 0.00024 5.60105 249 O 7 f(C3) Ryd( 4f) 0.00025 5.51330 250 O 7 f(S3) Ryd( 4f) 0.00021 5.61683 251 O 8 S Cor( 1S) 1.99975 -19.44216 252 O 8 S Val( 2S) 1.69215 -1.13680 253 O 8 S Ryd( 3S) 0.00103 1.22326 254 O 8 S Ryd( 4S) 0.00005 6.26225 255 O 8 S Ryd( 5S) 0.00000 40.48945 256 O 8 px Val( 2p) 1.60947 -0.47509 257 O 8 px Ryd( 3p) 0.00066 0.62192 258 O 8 px Ryd( 4p) 0.00012 3.60779 259 O 8 py Val( 2p) 1.54042 -0.43037 260 O 8 py Ryd( 3p) 0.00072 0.66589 261 O 8 py Ryd( 4p) 0.00005 3.07800 262 O 8 pz Val( 2p) 1.54778 -0.43084 263 O 8 pz Ryd( 3p) 0.00088 0.66797 264 O 8 pz Ryd( 4p) 0.00005 3.09032 265 O 8 dxy Ryd( 3d) 0.00785 1.78456 266 O 8 dxy Ryd( 4d) 0.00001 6.34454 267 O 8 dxz Ryd( 3d) 0.00773 1.78254 268 O 8 dxz Ryd( 4d) 0.00001 6.34382 269 O 8 dyz Ryd( 3d) 0.00362 1.60441 270 O 8 dyz Ryd( 4d) 0.00001 6.20976 271 O 8 dx2y2 Ryd( 3d) 0.00704 1.67767 272 O 8 dx2y2 Ryd( 4d) 0.00001 6.30414 273 O 8 dz2 Ryd( 3d) 0.00443 1.59089 274 O 8 dz2 Ryd( 4d) 0.00001 6.22741 275 O 8 f(0) Ryd( 4f) 0.00010 5.41267 276 O 8 f(C1) Ryd( 4f) 0.00025 5.49183 277 O 8 f(S1) Ryd( 4f) 0.00008 5.27290 278 O 8 f(C2) Ryd( 4f) 0.00019 5.47743 279 O 8 f(S2) Ryd( 4f) 0.00024 5.60105 280 O 8 f(C3) Ryd( 4f) 0.00025 5.51330 281 O 8 f(S3) Ryd( 4f) 0.00021 5.61683 282 N 9 S Cor( 1S) 1.99946 -14.69713 283 N 9 S Val( 2S) 1.17174 -0.56448 284 N 9 S Ryd( 3S) 0.00460 1.78409 285 N 9 S Ryd( 4S) 0.00007 1.80521 286 N 9 S Ryd( 5S) 0.00000 31.29412 287 N 9 px Val( 2p) 1.24477 -0.30007 288 N 9 px Ryd( 3p) 0.00064 0.85124 289 N 9 px Ryd( 4p) 0.00034 2.17815 290 N 9 py Val( 2p) 1.24477 -0.30007 291 N 9 py Ryd( 3p) 0.00064 0.85124 292 N 9 py Ryd( 4p) 0.00034 2.17815 293 N 9 pz Val( 2p) 1.29268 -0.29933 294 N 9 pz Ryd( 3p) 0.01247 1.10121 295 N 9 pz Ryd( 4p) 0.00044 3.55677 296 N 9 dxy Ryd( 4d) 0.00000 3.66704 297 N 9 dxy Ryd( 3d) 0.00000 2.17309 298 N 9 dxz Ryd( 4d) 0.00125 4.03067 299 N 9 dxz Ryd( 3d) 0.00012 3.72683 300 N 9 dyz Ryd( 4d) 0.00125 4.03067 301 N 9 dyz Ryd( 3d) 0.00012 3.72683 302 N 9 dx2y2 Ryd( 4d) 0.00000 3.66704 303 N 9 dx2y2 Ryd( 3d) 0.00000 2.17309 304 N 9 dz2 Ryd( 3d) 0.00066 4.69508 305 N 9 dz2 Ryd( 4d) 0.00016 5.11428 306 N 9 f(0) Ryd( 4f) 0.00055 5.99699 307 N 9 f(C1) Ryd( 4f) 0.00057 5.11249 308 N 9 f(S1) Ryd( 4f) 0.00057 5.11249 309 N 9 f(C2) Ryd( 4f) 0.00000 4.32513 310 N 9 f(S2) Ryd( 4f) 0.00000 4.32513 311 N 9 f(C3) Ryd( 4f) 0.00000 3.82438 312 N 9 f(S3) Ryd( 4f) 0.00000 3.82438 313 N 10 S Cor( 1S) 1.99968 -14.59314 314 N 10 S Val( 2S) 1.59632 -0.67868 315 N 10 S Ryd( 3S) 0.00473 2.61839 316 N 10 S Ryd( 4S) 0.00007 3.29089 317 N 10 S Ryd( 5S) 0.00000 28.73142 318 N 10 px Val( 2p) 1.05280 -0.20284 319 N 10 px Ryd( 3p) 0.00475 0.78015 320 N 10 px Ryd( 4p) 0.00001 1.85186 321 N 10 py Val( 2p) 1.05280 -0.20284 322 N 10 py Ryd( 3p) 0.00475 0.78015 323 N 10 py Ryd( 4p) 0.00001 1.85186 324 N 10 pz Val( 2p) 1.25347 -0.16685 325 N 10 pz Ryd( 3p) 0.00266 0.72720 326 N 10 pz Ryd( 4p) 0.00036 2.97884 327 N 10 dxy Ryd( 3d) 0.00000 1.41257 328 N 10 dxy Ryd( 4d) 0.00000 4.08830 329 N 10 dxz Ryd( 3d) 0.00539 1.75621 330 N 10 dxz Ryd( 4d) 0.00009 4.36837 331 N 10 dyz Ryd( 3d) 0.00539 1.75621 332 N 10 dyz Ryd( 4d) 0.00009 4.36837 333 N 10 dx2y2 Ryd( 3d) 0.00000 1.41257 334 N 10 dx2y2 Ryd( 4d) 0.00000 4.08830 335 N 10 dz2 Ryd( 3d) 0.00759 2.49909 336 N 10 dz2 Ryd( 4d) 0.00011 4.44940 337 N 10 f(0) Ryd( 4f) 0.00055 5.59279 338 N 10 f(C1) Ryd( 4f) 0.00048 4.70652 339 N 10 f(S1) Ryd( 4f) 0.00048 4.70652 340 N 10 f(C2) Ryd( 4f) 0.00000 4.15940 341 N 10 f(S2) Ryd( 4f) 0.00000 4.15940 342 N 10 f(C3) Ryd( 4f) 0.00000 3.87496 343 N 10 f(S3) Ryd( 4f) 0.00000 3.87496 WARNING: 4 low occupancy (<1.9990e) core orbitals found on Fe 1 1 low occupancy (<1.9990e) core orbital found on C 5 WARNING: Population inversion found on atom Fe 1 Population inversion found on atom C 2 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom N 9 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Fe 1 -1.12079 17.97352 9.11607 0.03120 27.12079 C 2 0.84546 1.99932 3.10390 0.05132 5.15454 O 3 -0.42515 1.99975 6.38983 0.03557 8.42515 C 4 0.84546 1.99932 3.10390 0.05132 5.15454 C 5 -0.16937 1.99856 4.13480 0.03600 6.16937 C 6 0.84546 1.99932 3.10390 0.05132 5.15454 O 7 -0.42515 1.99975 6.38983 0.03557 8.42515 O 8 -0.42515 1.99975 6.38983 0.03557 8.42515 N 9 0.02179 1.99946 4.95395 0.02480 6.97821 N 10 0.00743 1.99968 4.95539 0.03750 6.99257 ======================================================================= * Total * 0.00000 35.96841 51.64141 0.39019 88.00000 Natural Population -------------------------------------------------------- Core 35.96841 ( 99.9122% of 36) Valence 51.64141 ( 99.3104% of 52) Natural Minimal Basis 87.60981 ( 99.5566% of 88) Natural Rydberg Basis 0.39019 ( 0.4434% of 88) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Fe 1 [core]4S( 0.46)3d( 7.36)4p( 1.30)4d( 0.03) C 2 [core]2S( 1.17)2p( 1.93)3S( 0.03)4p( 0.02) O 3 [core]2S( 1.69)2p( 4.70)3d( 0.03) C 4 [core]2S( 1.17)2p( 1.93)3S( 0.03)4p( 0.02) C 5 [core]2S( 1.19)2p( 2.94)4S( 0.01)4p( 0.01) C 6 [core]2S( 1.17)2p( 1.93)3S( 0.03)4p( 0.02) O 7 [core]2S( 1.69)2p( 4.70)3d( 0.03) O 8 [core]2S( 1.69)2p( 4.70)3d( 0.03) N 9 [core]2S( 1.17)2p( 3.78)3p( 0.01) N 10 [core]2S( 1.60)2p( 3.36)3p( 0.01)3d( 0.02) 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 84.33786 3.66214 18 17 0 9 3 8 0.84 2(2) 1.90 84.33786 3.66214 18 17 0 9 3 8 0.84 3(1) 1.80 85.33935 2.66065 18 17 0 9 2 4 0.84 4(2) 1.80 85.33935 2.66065 18 17 0 9 2 4 0.84 5(1) 1.70 85.33935 2.66065 18 17 0 9 2 4 0.84 6(2) 1.70 85.33935 2.66065 18 17 0 9 2 4 0.84 7(1) 1.60 86.37548 1.62452 18 19 0 7 2 2 0.38 8(2) 1.60 86.37548 1.62452 18 19 0 7 2 2 0.38 9(1) 1.50 83.51350 4.48650 18 13 0 13 0 8 1.24 10(2) 1.50 83.51350 4.48650 18 13 0 13 0 8 1.24 11(1) 1.60 86.37548 1.62452 18 19 0 7 2 2 0.38 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 4 low occupancy (<1.9990e) core orbitals found on Fe 1 1 low occupancy (<1.9990e) core orbital found on C 5 -------------------------------------------------------- Core 35.96737 ( 99.909% of 36) Valence Lewis 50.40810 ( 96.939% of 52) ================== ============================ Total Lewis 86.37548 ( 98.154% of 88) ----------------------------------------------------- Valence non-Lewis 1.46957 ( 1.670% of 88) Rydberg non-Lewis 0.15496 ( 0.176% of 88) ================== ============================ Total non-Lewis 1.62452 ( 1.846% of 88) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.95084) BD ( 1)Fe 1 - C 2 ( 28.62%) 0.5350*Fe 1 s( 21.24%)p 2.59( 54.90%)d 1.12( 23.86%) f 0.00( 0.01%)g 0.00( 0.00%) -0.0000 -0.0000 -0.0025 0.4608 0.0021 0.0054 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.6545 0.0069 0.0041 0.0000 0.0006 0.3472 0.0060 0.0004 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.3981 0.0580 -0.0049 -0.0056 -0.2749 -0.0252 0.0027 0.0052 -0.0197 -0.0007 0.0016 0.0008 -0.0037 -0.0008 0.0000 0.0000 0.0041 0.0007 -0.0092 -0.0011 -0.0000 -0.0000 0.0000 -0.0000 -0.0028 -0.0015 0.0001 -0.0000 -0.0006 -0.0004 -0.0000 -0.0000 -0.0003 0.0008 -0.0000 ( 71.38%) 0.8449* C 2 s( 66.66%)p 0.50( 33.30%)d 0.00( 0.01%) f 0.00( 0.02%) 0.0003 0.8150 0.0483 -0.0011 -0.0005 0.0000 0.0000 0.0000 -0.5195 0.0247 0.0104 -0.2496 0.0062 0.0065 0.0000 0.0000 0.0000 0.0000 -0.0015 0.0087 0.0019 -0.0076 -0.0001 -0.0029 0.0065 0.0000 -0.0012 0.0102 0.0000 0.0000 0.0074 2. (1.95084) BD ( 1)Fe 1 - C 4 ( 28.62%) 0.5350*Fe 1 s( 21.24%)p 2.59( 54.90%)d 1.12( 23.86%) f 0.00( 0.01%)g 0.00( 0.00%) -0.0000 -0.0000 -0.0025 0.4608 0.0021 0.0054 -0.0000 -0.0006 -0.5668 -0.0059 -0.0036 -0.0000 -0.0003 -0.3272 -0.0034 -0.0021 0.0000 0.0006 0.3472 0.0060 0.0004 0.2381 0.0218 -0.0023 -0.0045 -0.3448 -0.0503 0.0043 0.0049 -0.1991 -0.0290 0.0025 0.0028 0.1374 0.0126 -0.0013 -0.0026 -0.0197 -0.0007 0.0016 0.0008 -0.0037 -0.0008 -0.0035 -0.0006 -0.0020 -0.0004 0.0046 0.0006 0.0080 0.0010 -0.0000 -0.0000 -0.0028 -0.0015 0.0001 0.0006 0.0003 0.0002 0.0004 0.0000 -0.0003 -0.0004 0.0007 ( 71.38%) 0.8449* C 4 s( 66.66%)p 0.50( 33.30%)d 0.00( 0.01%) f 0.00( 0.02%) 0.0003 0.8150 0.0483 -0.0011 -0.0005 0.4499 -0.0214 -0.0090 0.2598 -0.0124 -0.0052 -0.2496 0.0062 0.0065 -0.0016 0.0066 0.0013 -0.0075 0.0008 -0.0043 -0.0009 0.0038 -0.0001 -0.0029 0.0065 0.0011 0.0006 -0.0051 -0.0088 0.0000 0.0074 3. (1.90460) BD ( 1)Fe 1 - C 5 ( 25.75%) 0.5075*Fe 1 s( 35.97%)p 1.73( 62.16%)d 0.05( 1.84%) f 0.00( 0.02%)g 0.00( 0.00%) 0.0000 0.0001 0.0004 0.5996 -0.0063 -0.0138 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0033 -0.7882 0.0007 0.0180 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.1335 -0.0239 -0.0073 0.0004 -0.0143 -0.0029 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0042 0.0008 0.0025 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0000 ( 74.25%) 0.8617* C 5 s( 71.38%)p 0.40( 28.52%)d 0.00( 0.09%) f 0.00( 0.01%) 0.0005 0.8446 -0.0218 0.0004 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5331 -0.0303 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0293 0.0048 0.0101 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 4. (1.58557) BD ( 2)Fe 1 - C 5 ( 36.78%) 0.6064*Fe 1 s( 0.00%)p 1.00( 34.90%)d 1.86( 65.08%) f 0.00( 0.02%)g 0.00( 0.00%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0083 0.5905 -0.0116 0.0087 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.3593 0.0149 0.0025 -0.0025 -0.7218 -0.0014 -0.0203 -0.0040 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0144 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0048 -0.0011 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0024 0.0000 0.0000 0.0009 -0.0000 -0.0000 -0.0000 -0.0001 ( 63.22%) 0.7951* C 5 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.08%) f 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 0.0016 -0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0019 0.0019 -0.0257 -0.0106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0269 0.0000 0.0000 -0.0005 0.0000 0.0000 5. (1.58557) BD ( 3)Fe 1 - C 5 ( 36.78%) 0.6064*Fe 1 s( 0.00%)p 1.00( 34.90%)d 1.86( 65.08%) f 0.00( 0.02%)g 0.00( 0.00%) 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0083 0.5905 -0.0116 0.0087 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.7218 -0.0014 -0.0203 -0.0040 0.3593 0.0149 0.0025 -0.0025 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0144 0.0000 0.0048 -0.0011 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0024 0.0009 0.0000 0.0000 -0.0000 0.0001 0.0000 ( 63.22%) 0.7951* C 5 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.08%) f 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 0.0016 -0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0257 -0.0106 -0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0269 -0.0005 0.0000 0.0000 0.0000 6. (1.95084) BD ( 1)Fe 1 - C 6 ( 28.62%) 0.5350*Fe 1 s( 21.24%)p 2.59( 54.90%)d 1.12( 23.86%) f 0.00( 0.01%)g 0.00( 0.00%) -0.0000 -0.0000 -0.0025 0.4608 0.0021 0.0054 0.0000 0.0006 0.5668 0.0059 0.0036 -0.0000 -0.0003 -0.3272 -0.0034 -0.0021 0.0000 0.0006 0.3472 0.0060 0.0004 -0.2381 -0.0218 0.0023 0.0045 0.3448 0.0503 -0.0043 -0.0049 -0.1991 -0.0290 0.0025 0.0028 0.1374 0.0126 -0.0013 -0.0026 -0.0197 -0.0007 0.0016 0.0008 -0.0037 -0.0008 0.0035 0.0006 -0.0020 -0.0004 0.0046 0.0006 -0.0080 -0.0010 0.0000 0.0000 -0.0028 -0.0015 0.0001 -0.0006 0.0003 0.0002 -0.0004 -0.0000 -0.0003 -0.0004 -0.0007 ( 71.38%) 0.8449* C 6 s( 66.66%)p 0.50( 33.30%)d 0.00( 0.01%) f 0.00( 0.02%) 0.0003 0.8150 0.0483 -0.0011 -0.0005 -0.4499 0.0214 0.0090 0.2598 -0.0124 -0.0052 -0.2496 0.0062 0.0065 0.0016 -0.0066 -0.0013 0.0075 0.0008 -0.0043 -0.0009 0.0038 -0.0001 -0.0029 0.0065 -0.0011 0.0006 -0.0051 0.0088 -0.0000 0.0074 7. (1.99806) BD ( 1) C 2 - O 3 ( 29.08%) 0.5393* C 2 s( 29.27%)p 2.41( 70.59%)d 0.00( 0.12%) f 0.00( 0.03%) -0.0001 0.5193 -0.1517 0.0026 0.0014 0.0000 0.0000 0.0000 0.4679 0.0454 -0.0008 0.6959 0.0235 0.0047 0.0000 0.0000 0.0000 0.0000 0.0288 -0.0082 -0.0089 0.0090 0.0093 0.0045 -0.0071 0.0000 -0.0020 -0.0101 0.0000 0.0000 -0.0100 ( 70.92%) 0.8421* O 3 s( 40.83%)p 1.43( 58.42%)d 0.02( 0.71%) f 0.00( 0.03%) 0.0000 0.6390 -0.0018 0.0031 0.0002 0.0000 0.0000 0.0000 -0.7595 0.0129 0.0043 0.0850 0.0063 0.0020 0.0000 0.0000 0.0000 0.0000 0.0358 0.0015 -0.0670 -0.0010 -0.0370 -0.0001 0.0069 0.0000 0.0062 0.0089 0.0000 0.0000 0.0112 8. (1.99798) BD ( 2) C 2 - O 3 ( 25.15%) 0.5015* C 2 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) f 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0025 0.0093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0424 0.0016 0.0218 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0030 0.0048 0.0000 ( 74.85%) 0.8652* O 3 s( 0.00%)p 1.00( 99.43%)d 0.01( 0.54%) f 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9972 -0.0006 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0662 0.0008 -0.0320 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0103 -0.0126 0.0000 9. (1.99694) BD ( 3) C 2 - O 3 ( 25.69%) 0.5069* C 2 s( 6.41%)p14.57( 93.38%)d 0.03( 0.20%) f 0.00( 0.01%) 0.0001 -0.2440 0.0677 0.0013 -0.0007 0.0000 0.0000 0.0000 -0.6981 -0.0239 -0.0038 0.6675 -0.0141 0.0064 0.0000 0.0000 0.0000 0.0000 0.0181 0.0039 0.0246 -0.0038 0.0326 0.0006 0.0038 0.0000 -0.0042 0.0064 0.0000 0.0000 0.0017 ( 74.31%) 0.8620* O 3 s( 8.51%)p10.69( 90.89%)d 0.07( 0.57%) f 0.00( 0.03%) -0.0000 -0.2916 0.0011 -0.0010 -0.0002 0.0000 0.0000 0.0000 -0.1411 -0.0059 -0.0022 0.9429 -0.0036 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0654 -0.0002 -0.0020 0.0010 -0.0382 0.0006 -0.0032 0.0000 0.0132 -0.0089 0.0000 0.0000 0.0012 10. (1.99806) BD ( 1) C 4 - O 7 ( 29.08%) 0.5393* C 4 s( 29.27%)p 2.41( 70.59%)d 0.00( 0.12%) f 0.00( 0.03%) -0.0001 0.5193 -0.1517 0.0026 0.0014 -0.4052 -0.0393 0.0007 -0.2339 -0.0227 0.0004 0.6959 0.0235 0.0047 0.0077 -0.0078 -0.0250 0.0071 -0.0144 0.0041 0.0045 -0.0045 0.0093 0.0045 -0.0071 0.0017 0.0010 0.0050 0.0087 0.0000 -0.0100 ( 70.92%) 0.8421* O 7 s( 40.83%)p 1.43( 58.42%)d 0.02( 0.71%) f 0.00( 0.03%) 0.0000 0.6390 -0.0018 0.0031 0.0002 0.6577 -0.0112 -0.0037 0.3797 -0.0065 -0.0021 0.0850 0.0063 0.0020 0.0580 0.0008 -0.0310 -0.0013 -0.0179 -0.0007 0.0335 0.0005 -0.0370 -0.0001 0.0069 -0.0054 -0.0031 -0.0044 -0.0077 -0.0000 0.0112 11. (1.99798) BD ( 2) C 4 - O 7 ( 25.15%) 0.5015* C 4 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) f 0.00( 0.00%) -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.4994 0.0013 -0.0046 0.8650 -0.0022 0.0080 -0.0000 -0.0000 -0.0000 -0.0212 -0.0008 -0.0109 -0.0010 0.0189 0.0018 0.0367 0.0014 -0.0000 0.0000 0.0000 -0.0001 0.0001 -0.0026 0.0015 0.0048 0.0000 ( 74.85%) 0.8652* O 7 s( 0.00%)p 1.00( 99.43%)d 0.01( 0.54%) f 0.00( 0.03%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.4986 0.0003 0.0001 0.8636 -0.0005 -0.0003 -0.0000 0.0000 0.0000 0.0331 -0.0004 0.0160 -0.0001 -0.0278 0.0002 -0.0574 0.0007 0.0000 -0.0000 0.0000 0.0001 -0.0001 0.0089 -0.0051 -0.0126 -0.0000 12. (1.99694) BD ( 3) C 4 - O 7 ( 25.69%) 0.5069* C 4 s( 6.41%)p14.57( 93.38%)d 0.03( 0.20%) f 0.00( 0.01%) 0.0001 -0.2440 0.0677 0.0013 -0.0007 0.6046 0.0207 0.0033 0.3491 0.0120 0.0019 0.6675 -0.0141 0.0064 -0.0213 0.0033 -0.0157 -0.0034 -0.0091 -0.0020 -0.0123 0.0019 0.0326 0.0006 0.0038 0.0036 0.0021 -0.0032 -0.0055 0.0000 0.0017 ( 74.31%) 0.8620* O 7 s( 8.51%)p10.69( 90.89%)d 0.07( 0.57%) f 0.00( 0.03%) -0.0000 -0.2916 0.0011 -0.0010 -0.0002 0.1222 0.0051 0.0019 0.0705 0.0030 0.0011 0.9429 -0.0036 -0.0014 0.0018 -0.0009 0.0566 0.0001 0.0327 0.0001 0.0010 -0.0005 -0.0382 0.0006 -0.0032 -0.0114 -0.0066 0.0045 0.0077 -0.0000 0.0012 13. (1.99208) BD ( 1) C 5 - N 9 ( 32.85%) 0.5731* C 5 s( 29.10%)p 2.43( 70.84%)d 0.00( 0.06%) f 0.00( 0.00%) -0.0003 0.5308 0.0965 -0.0011 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8400 -0.0445 -0.0274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0051 0.0237 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 ( 67.15%) 0.8195* N 9 s( 55.09%)p 0.81( 44.88%)d 0.00( 0.02%) f 0.00( 0.01%) -0.0001 0.7416 0.0314 0.0010 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6696 0.0126 -0.0171 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0126 -0.0017 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 14. (1.99806) BD ( 1) C 6 - O 8 ( 29.08%) 0.5393* C 6 s( 29.27%)p 2.41( 70.59%)d 0.00( 0.12%) f 0.00( 0.03%) 0.0001 -0.5193 0.1517 -0.0026 -0.0014 -0.4052 -0.0393 0.0007 0.2339 0.0227 -0.0004 -0.6959 -0.0235 -0.0047 0.0077 -0.0078 -0.0250 0.0071 0.0144 -0.0041 -0.0045 0.0045 -0.0093 -0.0045 0.0071 0.0017 -0.0010 -0.0050 0.0087 0.0000 0.0100 ( 70.92%) 0.8421* O 8 s( 40.83%)p 1.43( 58.42%)d 0.02( 0.71%) f 0.00( 0.03%) -0.0000 -0.6390 0.0018 -0.0031 -0.0002 0.6577 -0.0112 -0.0037 -0.3797 0.0065 0.0021 -0.0850 -0.0063 -0.0020 0.0580 0.0008 -0.0310 -0.0013 0.0179 0.0007 -0.0335 -0.0005 0.0370 0.0001 -0.0069 -0.0054 0.0031 0.0044 -0.0077 -0.0000 -0.0112 15. (1.99798) BD ( 2) C 6 - O 8 ( 25.15%) 0.5015* C 6 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) f 0.00( 0.00%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.4994 -0.0013 0.0046 0.8650 -0.0022 0.0080 -0.0000 -0.0000 -0.0000 0.0212 0.0008 0.0109 0.0010 0.0189 0.0018 0.0367 0.0014 -0.0000 -0.0000 0.0000 0.0001 0.0001 -0.0026 -0.0015 -0.0048 0.0000 ( 74.85%) 0.8652* O 8 s( 0.00%)p 1.00( 99.43%)d 0.01( 0.54%) f 0.00( 0.03%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.4986 -0.0003 -0.0001 0.8636 -0.0005 -0.0003 -0.0000 -0.0000 0.0000 -0.0331 0.0004 -0.0160 0.0001 -0.0278 0.0002 -0.0574 0.0007 0.0000 -0.0000 -0.0000 -0.0001 -0.0001 0.0089 0.0051 0.0126 -0.0000 16. (1.99694) BD ( 3) C 6 - O 8 ( 25.69%) 0.5069* C 6 s( 6.41%)p14.57( 93.38%)d 0.03( 0.20%) f 0.00( 0.01%) 0.0001 -0.2440 0.0677 0.0013 -0.0007 -0.6046 -0.0207 -0.0033 0.3491 0.0120 0.0019 0.6675 -0.0141 0.0064 0.0213 -0.0033 0.0157 0.0034 -0.0091 -0.0020 -0.0123 0.0019 0.0326 0.0006 0.0038 -0.0036 0.0021 -0.0032 0.0055 -0.0000 0.0017 ( 74.31%) 0.8620* O 8 s( 8.51%)p10.69( 90.89%)d 0.07( 0.57%) f 0.00( 0.03%) -0.0000 -0.2916 0.0011 -0.0010 -0.0002 -0.1222 -0.0051 -0.0019 0.0705 0.0030 0.0011 0.9429 -0.0036 -0.0014 -0.0018 0.0009 -0.0566 -0.0001 0.0327 0.0001 0.0010 -0.0005 -0.0382 0.0006 -0.0032 0.0114 -0.0066 0.0045 -0.0077 0.0000 0.0012 17. (1.99603) BD ( 1) N 9 - N 10 ( 55.71%) 0.7464* N 9 s( 45.00%)p 1.22( 54.93%)d 0.00( 0.04%) f 0.00( 0.02%) -0.0001 0.6697 -0.0397 -0.0022 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7406 0.0290 -0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0189 -0.0091 -0.0153 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 ( 44.29%) 0.6655* N 10 s( 34.61%)p 1.87( 64.77%)d 0.02( 0.57%) f 0.00( 0.04%) 0.0000 0.5855 -0.0568 0.0034 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8034 -0.0480 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0752 0.0083 0.0212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.97072) BD ( 2) N 9 - N 10 ( 55.72%) 0.7465* N 9 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.04%) f 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0105 0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0192 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0182 0.0000 0.0000 0.0001 0.0000 0.0000 ( 44.28%) 0.6654* N 10 s( 0.00%)p 1.00( 99.46%)d 0.01( 0.51%) f 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9970 -0.0228 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0714 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0180 0.0000 0.0000 -0.0000 0.0000 0.0000 19. (1.97072) BD ( 3) N 9 - N 10 ( 55.72%) 0.7465* N 9 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.04%) f 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0105 0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0192 0.0070 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0182 0.0001 0.0000 0.0000 0.0000 ( 44.28%) 0.6654* N 10 s( 0.00%)p 1.00( 99.46%)d 0.01( 0.51%) f 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9970 -0.0228 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0714 0.0027 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0180 -0.0000 0.0000 0.0000 0.0000 20. (2.00000) CR ( 1)Fe 1 s(100.00%) 1.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 21. (1.99999) CR ( 2)Fe 1 s(100.00%) -0.0000 1.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 22. (1.98692) CR ( 3)Fe 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) -0.0000 -0.0000 1.0000 0.0031 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0032 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0024 0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 23. (2.00000) CR ( 4)Fe 1 s( 0.00%)p 1.00(100.00%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99560) CR ( 5)Fe 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0056 0.0001 -0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0028 -0.0001 -0.0000 0.0000 0.0055 -0.0000 0.0002 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 25. (2.00000) CR ( 6)Fe 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 26. (1.99560) CR ( 7)Fe 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0056 0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0055 -0.0000 0.0002 0.0000 -0.0028 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 27. (2.00000) CR ( 8)Fe 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 28. (1.99436) CR ( 9)Fe 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0013 0.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.0000 -0.0037 0.0001 0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0028 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 29. (1.99932) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0000 0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 30. (1.99975) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 31. (1.99932) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0002 -0.0000 0.0000 -0.0001 -0.0000 0.0000 0.0001 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 32. (1.99859) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99932) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 0.0000 0.0002 0.0000 -0.0000 -0.0001 -0.0000 0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 34. (1.99975) CR ( 1) O 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0000 -0.0003 -0.0000 -0.0000 -0.0001 -0.0000 -0.0000 0.0002 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 35. (1.99975) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0000 0.0003 0.0000 0.0000 -0.0001 -0.0000 -0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 36. (1.99946) CR ( 1) N 9 s(100.00%) 1.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 37. (1.99967) CR ( 1) N 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (1.91118) LP ( 1)Fe 1 s( 0.00%)p 1.00( 0.46%)d99.99( 99.53%) f 0.02( 0.01%)g 0.00( 0.00%) 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0673 -0.0046 0.0027 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.8694 -0.0465 -0.0029 -0.0004 0.4872 -0.0023 -0.0020 0.0037 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0020 0.0005 -0.0000 -0.0000 0.0000 0.0000 0.0095 -0.0008 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0013 0.0000 0.0000 0.0008 -0.0000 -0.0000 -0.0000 -0.0002 39. (1.91118) LP ( 2)Fe 1 s( 0.00%)p 1.00( 0.46%)d99.99( 99.53%) f 0.02( 0.01%)g 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0001 0.0673 -0.0046 0.0027 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.4872 -0.0023 -0.0020 0.0037 0.8694 -0.0465 -0.0029 -0.0004 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0020 0.0005 0.0095 -0.0008 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0013 0.0008 0.0000 0.0000 -0.0000 0.0002 0.0000 40. (1.83927) LP ( 3)Fe 1 s( 0.28%)p 5.79( 1.64%)d99.99( 98.07%) f 0.02( 0.01%)g 0.00( 0.00%) 0.0000 0.0001 0.0027 0.0526 0.0077 -0.0005 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0033 -0.1265 0.0192 0.0046 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.9898 -0.0327 0.0014 -0.0011 0.0036 -0.0020 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0059 0.0009 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.0000 0.0000 41. (1.97991) LP ( 1) O 3 s( 50.53%)p 0.98( 49.30%)d 0.00( 0.17%) f 0.00( 0.00%) -0.0005 0.7108 0.0021 -0.0022 -0.0002 0.0000 0.0000 0.0000 0.6287 0.0057 0.0044 0.3124 0.0035 0.0022 0.0000 0.0000 0.0000 0.0000 -0.0285 -0.0001 0.0290 0.0000 0.0086 -0.0000 -0.0028 0.0000 -0.0001 -0.0043 0.0000 0.0000 -0.0035 42. (1.97991) LP ( 1) O 7 s( 50.53%)p 0.98( 49.30%)d 0.00( 0.17%) f 0.00( 0.00%) -0.0005 0.7108 0.0021 -0.0022 -0.0002 -0.5445 -0.0050 -0.0038 -0.3144 -0.0029 -0.0022 0.3124 0.0035 0.0022 -0.0252 -0.0000 0.0247 0.0001 0.0142 0.0000 -0.0145 -0.0000 0.0086 -0.0000 -0.0028 0.0001 0.0000 0.0021 0.0037 0.0000 -0.0035 43. (1.97991) LP ( 1) O 8 s( 50.53%)p 0.98( 49.30%)d 0.00( 0.17%) f 0.00( 0.00%) -0.0005 0.7108 0.0021 -0.0022 -0.0002 0.5445 0.0050 0.0038 -0.3144 -0.0029 -0.0022 0.3124 0.0035 0.0022 0.0252 0.0000 -0.0247 -0.0001 0.0142 0.0000 -0.0145 -0.0000 0.0086 -0.0000 -0.0028 -0.0001 0.0000 0.0021 -0.0037 0.0000 -0.0035 44. (1.97003) LP ( 1) N 10 s( 65.51%)p 0.52( 34.36%)d 0.00( 0.13%) f 0.00( 0.01%) -0.0006 0.8092 0.0171 -0.0013 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5860 -0.0141 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0354 0.0043 -0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 45. (0.00228) RY*( 1)Fe 1 s( 0.00%)p 1.00( 0.69%)d99.99( 99.26%) f 0.07( 0.05%)g 0.00( 0.00%) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0394 0.0730 -0.0066 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0348 0.4986 -0.0777 0.0921 -0.0054 0.8446 -0.1042 0.0637 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0086 -0.0107 0.0000 0.0000 -0.0000 -0.0000 -0.0109 -0.0143 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0018 -0.0000 -0.0000 -0.0004 0.0000 0.0000 0.0000 -0.0029 46. (0.00228) RY*( 2)Fe 1 s( 0.00%)p 1.00( 0.69%)d99.99( 99.26%) f 0.07( 0.05%)g 0.00( 0.00%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0394 0.0730 -0.0066 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0054 0.8446 -0.1042 0.0637 0.0348 0.4986 -0.0777 0.0921 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.0107 -0.0109 -0.0143 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0018 -0.0004 -0.0000 -0.0000 0.0000 0.0029 -0.0000 47. (0.00146) RY*( 3)Fe 1 s( 1.62%)p 0.79( 1.29%)d59.85( 97.03%) f 0.04( 0.06%)g 0.00( 0.00%) -0.0000 -0.0000 -0.0000 0.0158 0.0899 -0.0888 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0209 0.0990 -0.0513 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0263 0.9664 -0.1351 0.1320 0.0172 -0.0058 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0062 -0.0154 -0.0022 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0016 0.0000 -0.0000 48. (0.00072) RY*( 4)Fe 1 s( 0.00%)p 1.00( 4.62%)d20.44( 94.49%) f 0.19( 0.88%)g 0.00( 0.01%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0462 -0.1772 -0.1126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0568 -0.4822 0.0492 0.0803 0.0063 0.8239 0.0208 0.1452 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0771 -0.0114 0.0516 0.0072 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0061 0.0071 0.0000 0.0000 -0.0000 -0.0003 0.0000 49. (0.00072) RY*( 5)Fe 1 s( 0.00%)p 1.00( 4.62%)d20.44( 94.49%) f 0.19( 0.88%)g 0.00( 0.01%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0462 -0.1772 -0.1126 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0063 0.8239 0.0208 0.1452 0.0568 -0.4822 0.0492 0.0803 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0771 -0.0114 -0.0000 -0.0000 0.0000 0.0000 0.0516 0.0072 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0061 0.0000 0.0000 0.0071 -0.0000 -0.0000 -0.0000 0.0003 50. (0.00046) RY*( 6)Fe 1 s( 53.43%)p 0.74( 39.72%)d 0.09( 4.68%) f 0.04( 2.14%)g 0.00( 0.03%) 0.0000 0.0000 0.0000 -0.0117 0.7228 -0.1082 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0016 0.6269 0.0646 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0220 -0.1483 -0.1461 -0.0547 -0.1252 -0.0367 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0656 0.0067 0.0171 0.0000 0.0000 0.0000 0.0000 0.0000 0.0042 -0.0000 0.0000 51. (0.00017) RY*( 7)Fe 1 s( 48.66%)p 0.72( 35.01%)d 0.20( 9.59%) f 0.14( 6.70%)g 0.00( 0.04%) 0.0000 0.0000 -0.0000 -0.0118 -0.3188 0.6204 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0043 0.4374 0.3984 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0057 0.0439 0.1184 0.2828 -0.2313 -0.0139 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.1081 -0.0394 0.0184 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0104 0.0000 -0.0000 52. (0.00010) RY*( 8)Fe 1 s( 0.00%)p 1.00( 77.74%)d 0.27( 20.71%) f 0.02( 1.55%)g 0.00( 0.00%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0085 0.7358 -0.4857 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0022 -0.1065 -0.1689 -0.3597 0.0098 0.1005 -0.0556 -0.1568 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0564 0.1069 -0.0228 0.0184 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0025 -0.0048 0.0000 0.0000 -0.0000 -0.0028 0.0000 53. (0.00010) RY*( 9)Fe 1 s( 0.00%)p 1.00( 77.74%)d 0.27( 20.71%) f 0.02( 1.55%)g 0.00( 0.00%) 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0085 0.7358 -0.4857 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0098 0.1005 -0.0556 -0.1568 0.0022 -0.1065 -0.1689 -0.3597 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0564 0.1069 -0.0000 -0.0000 0.0000 0.0000 -0.0228 0.0184 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0025 0.0000 0.0000 -0.0048 -0.0000 -0.0000 -0.0000 0.0028 54. (0.00006) RY*(10)Fe 1 s( 10.31%)p 1.52( 15.70%)d 2.11( 21.74%) f 5.00( 51.54%)g 0.07( 0.71%) 55. (0.00004) RY*(11)Fe 1 s( 53.05%)p 0.41( 21.71%)d 0.37( 19.60%) f 0.09( 4.66%)g 0.02( 0.99%) 56. (0.00002) RY*(12)Fe 1 s( 0.00%)p 1.00( 88.83%)d 0.11( 9.48%) f 0.02( 1.58%)g 0.00( 0.10%) 57. (0.00003) RY*(13)Fe 1 s( 9.71%)p 1.16( 11.25%)d 5.50( 53.38%) f 2.64( 25.64%)g 0.00( 0.01%) 58. (0.00002) RY*(14)Fe 1 s( 0.00%)p 1.00( 88.76%)d 0.11( 9.58%) f 0.02( 1.56%)g 0.00( 0.10%) 59. (0.00002) RY*(15)Fe 1 s( 0.00%)p 1.00( 1.11%)d17.95( 19.94%) f71.04( 78.91%)g 0.03( 0.04%) 60. (0.00002) RY*(16)Fe 1 s( 0.00%)p 1.00( 1.18%)d16.79( 19.84%) f66.81( 78.94%)g 0.03( 0.04%) 61. (0.00000) RY*(17)Fe 1 s( 0.00%)p 1.00( 17.23%)d 4.42( 76.13%) f 0.38( 6.63%)g 0.00( 0.00%) 62. (0.00000) RY*(18)Fe 1 s( 0.00%)p 1.00( 2.92%)d31.65( 92.38%) f 1.61( 4.70%)g 0.00( 0.00%) 63. (0.00000) RY*(19)Fe 1 s( 0.00%)p 1.00( 0.71%)d99.99( 98.15%) f 1.60( 1.14%)g 0.00( 0.00%) 64. (0.00000) RY*(20)Fe 1 s( 0.00%)p 1.00( 3.74%)d24.87( 92.96%) f 0.88( 3.30%)g 0.00( 0.00%) 65. (0.00001) RY*(21)Fe 1 s( 18.99%)p 3.74( 71.06%)d 0.40( 7.64%) f 0.12( 2.30%)g 0.00( 0.00%) 66. (0.00000) RY*(22)Fe 1 s( 1.82%)p 1.69( 3.07%)d43.83( 79.83%) f 8.39( 15.27%)g 0.00( 0.00%) 67. (0.00000) RY*(23)Fe 1 s( 0.00%)p 1.00( 2.15%)d38.82( 83.28%) f 6.79( 14.57%)g 0.00( 0.00%) 68. (0.00000) RY*(24)Fe 1 s( 0.00%)p 1.00( 17.96%)d 4.25( 76.24%) f 0.32( 5.80%)g 0.00( 0.00%) 69. (0.00000) RY*(25)Fe 1 s( 0.17%)p 4.87( 0.81%)d24.25( 4.04%) f99.99( 94.98%)g 0.00( 0.00%) 70. (0.00000) RY*(26)Fe 1 s( 0.00%)p 1.00( 1.66%)d 2.63( 4.37%) f56.49( 93.97%) 71. (0.00000) RY*(27)Fe 1 s( 0.00%)p 1.00( 1.61%)d 0.22( 0.35%) f60.97( 98.04%)g 0.00( 0.00%) 72. (0.00000) RY*(28)Fe 1 s( 0.00%)p 1.00( 1.59%)d 2.82( 4.49%) f59.08( 93.92%) 73. (0.00000) RY*(29)Fe 1 s( 0.00%)p 1.00( 1.60%)d 0.23( 0.37%) f61.46( 98.04%)g 0.00( 0.00%) 74. (0.00000) RY*(30)Fe 1 s( 0.00%)p 1.00( 0.51%)d99.99( 98.60%) f 1.74( 0.89%)g 0.00( 0.00%) 75. (0.00000) RY*(31)Fe 1 s( 0.00%)p 1.00( 0.45%)d 1.23( 0.56%) f99.99( 98.99%) 76. (0.00000) RY*(32)Fe 1 s( 0.00%)p 1.00( 1.96%)d42.44( 83.11%) f 7.63( 14.93%)g 0.00( 0.00%) 77. (0.00000) RY*(33)Fe 1 s( 0.00%)p 1.00( 0.48%)d 1.14( 0.55%) f99.99( 98.98%)g 0.00( 0.00%) 78. (0.00000) RY*(34)Fe 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 79. (0.00000) RY*(35)Fe 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 80. (0.00000) RY*(36)Fe 1 s( 1.63%)p 0.04( 0.06%)d 0.89( 1.45%) f59.58( 96.86%)g 0.00( 0.00%) 81. (0.00000) RY*(37)Fe 1 s( 0.36%)p 0.66( 0.24%)d 0.60( 0.22%) f99.99( 99.19%)g 0.00( 0.00%) 82. (0.00000) RY*(38)Fe 1 s( 0.13%)p 0.55( 0.07%)d 4.60( 0.58%) f 4.03( 0.51%)g99.99( 98.71%) 83. (0.00000) RY*(39)Fe 1 s( 0.00%)p 1.00( 0.07%)d 0.08( 0.01%) f 0.27( 0.02%)g99.99( 99.90%) 84. (0.00000) RY*(40)Fe 1 s( 0.00%)p 1.00( 0.07%)d 0.08( 0.01%) f 0.25( 0.02%)g99.99( 99.90%) 85. (0.00000) RY*(41)Fe 1 s( 0.00%)p 1.00( 0.02%)d 0.31( 0.01%) f 0.19( 0.00%)g99.99( 99.97%) 86. (0.00000) RY*(42)Fe 1 s( 0.00%)p 1.00( 0.02%)d 0.32( 0.01%) f 0.18( 0.00%)g99.99( 99.97%) 87. (0.00000) RY*(43)Fe 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 0.00( 0.00%)g 1.00(100.00%) 88. (0.00000) RY*(44)Fe 1 s( 0.17%)p 0.27( 0.05%)d 1.03( 0.18%) f 0.62( 0.11%)g99.99( 99.50%) 89. (0.00000) RY*(45)Fe 1 s( 0.00%)p 1.00( 0.02%)d 0.14( 0.00%) f 0.48( 0.01%)g99.99( 99.97%) 90. (0.00000) RY*(46)Fe 1 s( 0.00%)p 1.00( 0.02%)d 0.14( 0.00%) f 0.47( 0.01%)g99.99( 99.97%) 91. (0.01678) RY*( 1) C 2 s( 41.99%)p 1.37( 57.61%)d 0.01( 0.25%) f 0.00( 0.15%) 0.0000 0.0776 0.6430 0.0157 0.0150 -0.0000 -0.0000 -0.0000 0.1205 -0.6868 0.0505 0.0585 -0.2893 0.0153 -0.0000 -0.0000 -0.0000 -0.0000 -0.0241 0.0272 0.0082 -0.0321 -0.0049 -0.0102 0.0165 -0.0000 0.0059 0.0252 -0.0000 -0.0000 0.0237 92. (0.00367) RY*( 2) C 2 s( 28.41%)p 2.44( 69.22%)d 0.05( 1.53%) f 0.03( 0.83%) 0.0000 0.0068 0.5329 -0.0061 -0.0001 0.0000 0.0000 0.0000 0.0586 0.1713 -0.0145 0.0370 0.8111 -0.0051 0.0000 0.0000 0.0000 0.0000 -0.0937 0.0386 0.0513 0.0150 -0.0470 -0.0018 -0.0425 0.0000 0.0439 -0.0600 0.0000 0.0000 -0.0317 93. (0.00296) RY*( 3) C 2 s( 0.00%)p 1.00( 96.19%)d 0.03( 2.91%) f 0.01( 0.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0109 0.9805 -0.0166 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1565 0.0010 -0.0526 0.0428 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0108 0.0000 0.0000 0.0532 -0.0781 0.0000 94. (0.00148) RY*( 4) C 2 s( 25.57%)p 2.83( 72.39%)d 0.08( 2.00%) f 0.00( 0.03%) 0.0000 0.0046 0.4935 0.1101 0.0047 0.0000 0.0000 0.0000 0.0640 0.6887 0.0363 0.0359 -0.4788 -0.1165 0.0000 0.0000 0.0000 0.0000 -0.0375 0.0226 -0.0283 -0.1061 -0.0034 -0.0779 0.0002 0.0000 0.0120 -0.0066 0.0000 0.0000 -0.0110 95. (0.00086) RY*( 5) C 2 s( 0.84%)p 5.18( 4.34%)d99.88( 83.63%) f13.37( 11.19%) 0.0000 -0.0011 0.0793 0.0420 0.0178 0.0000 0.0000 0.0000 0.0303 0.0469 0.0257 -0.0369 0.0367 0.1922 0.0000 0.0000 0.0000 0.0000 0.5816 0.0909 0.3144 -0.0070 0.6226 0.0576 -0.0236 0.0000 -0.3068 0.0866 0.0000 0.0000 -0.0988 96. (0.00078) RY*( 6) C 2 s( 0.00%)p 1.00( 3.77%)d21.38( 80.52%) f 4.17( 15.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0442 0.1834 0.0454 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7770 0.2028 0.3990 0.0328 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0214 0.0000 0.0000 -0.2250 0.3257 0.0000 97. (0.00010) RY*( 7) C 2 s( 8.40%)p 1.96( 16.44%)d 8.17( 68.57%) f 0.78( 6.59%) 98. (0.00008) RY*( 8) C 2 s( 0.00%)p 1.00( 1.22%)d78.80( 96.11%) f 2.19( 2.68%) 99. (0.00007) RY*( 9) C 2 s( 11.46%)p 1.21( 13.88%)d 6.11( 70.03%) f 0.40( 4.64%) 100. (0.00004) RY*(10) C 2 s( 66.70%)p 0.18( 12.15%)d 0.25( 16.68%) f 0.07( 4.47%) 101. (0.00002) RY*(11) C 2 s( 0.00%)p 1.00( 97.00%)d 0.01( 1.39%) f 0.02( 1.61%) 102. (0.00000) RY*(12) C 2 s( 93.91%)p 0.00( 0.29%)d 0.06( 5.78%) f 0.00( 0.02%) 103. (0.00000) RY*(13) C 2 s( 0.00%)p 1.00( 0.44%)d99.99( 99.56%) f 0.00( 0.00%) 104. (0.00001) RY*(14) C 2 s( 0.26%)p99.99( 81.30%)d69.02( 18.21%) f 0.86( 0.23%) 105. (0.00000) RY*(15) C 2 s( 0.91%)p25.03( 22.88%)d83.08( 75.95%) f 0.29( 0.26%) 106. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 0.20%)d99.99( 99.80%) f 0.01( 0.00%) 107. (0.00001) RY*(17) C 2 s( 15.04%)p 0.37( 5.64%)d 5.25( 78.93%) f 0.03( 0.39%) 108. (0.00001) RY*(18) C 2 s( 2.57%)p11.82( 30.31%)d26.08( 66.89%) f 0.09( 0.23%) 109. (0.00001) RY*(19) C 2 s( 1.11%)p 8.81( 9.77%)d79.43( 88.09%) f 0.94( 1.04%) 110. (0.00000) RY*(20) C 2 s( 0.20%)p 4.15( 0.82%)d11.93( 2.35%) f99.99( 96.63%) 111. (0.00000) RY*(21) C 2 s( 0.00%)p 1.00( 0.02%)d26.52( 0.50%) f99.99( 99.48%) 112. (0.00000) RY*(22) C 2 s( 0.02%)p20.19( 0.39%)d99.99( 9.84%) f99.99( 89.75%) 113. (0.00000) RY*(23) C 2 s( 0.13%)p27.39( 3.69%)d47.96( 6.47%) f99.99( 89.71%) 114. (0.00000) RY*(24) C 2 s( 0.00%)p 1.00( 0.29%)d26.58( 7.75%) f99.99( 91.96%) 115. (0.00000) RY*(25) C 2 s( 0.00%)p 1.00( 1.11%)d10.13( 11.24%) f79.00( 87.65%) 116. (0.00000) RY*(26) C 2 s( 0.15%)p11.06( 1.61%)d30.67( 4.45%) f99.99( 93.80%) 117. (0.00128) RY*( 1) O 3 s( 78.24%)p 0.09( 7.26%)d 0.18( 14.47%) f 0.00( 0.03%) -0.0000 0.0103 0.8843 0.0167 0.0017 0.0000 0.0000 0.0000 -0.0340 -0.0030 0.2393 -0.0157 -0.0175 0.1166 0.0000 0.0000 0.0000 0.0000 -0.2484 -0.0185 0.2748 0.0099 0.0837 0.0014 -0.0070 0.0000 0.0023 -0.0124 0.0000 0.0000 -0.0099 118. (0.00095) RY*( 2) O 3 s( 0.11%)p99.99( 97.68%)d19.81( 2.12%) f 0.94( 0.10%) 0.0000 -0.0012 0.0255 0.0201 -0.0037 0.0000 0.0000 0.0000 -0.0013 -0.4137 0.0298 0.0051 0.8918 -0.0969 0.0000 0.0000 0.0000 0.0000 0.0503 0.0751 0.0183 0.0500 0.0486 0.0882 0.0019 0.0000 0.0264 -0.0033 0.0000 0.0000 0.0170 119. (0.00079) RY*( 3) O 3 s( 0.00%)p 1.00( 97.44%)d 0.02( 2.35%) f 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0035 0.9802 -0.1162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0454 0.1303 0.0225 0.0625 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0302 -0.0351 0.0000 120. (0.00022) RY*( 4) O 3 s( 5.88%)p10.31( 60.61%)d 5.42( 31.88%) f 0.28( 1.63%) 0.0000 -0.0317 0.2301 0.0697 0.0020 0.0000 0.0000 0.0000 0.0514 0.7067 0.0720 0.0275 0.3114 0.0348 0.0000 0.0000 0.0000 0.0000 0.4031 -0.0026 -0.3822 -0.0047 -0.1008 -0.0049 0.0572 0.0000 -0.0004 0.0888 0.0000 0.0000 0.0716 121. (0.00004) RY*( 5) O 3 s( 40.20%)p 0.46( 18.58%)d 1.02( 41.18%) f 0.00( 0.04%) 122. (0.00001) RY*( 6) O 3 s( 0.00%)p 1.00( 0.65%)d99.99( 99.26%) f 0.15( 0.10%) 123. (0.00001) RY*( 7) O 3 s( 24.74%)p 3.02( 74.82%)d 0.02( 0.43%) f 0.00( 0.00%) 124. (0.00000) RY*( 8) O 3 s( 0.00%)p 1.00(100.00%) 125. (0.00000) RY*( 9) O 3 s( 1.80%)p54.48( 98.08%)d 0.07( 0.12%) f 0.00( 0.00%) 126. (0.00000) RY*(10) O 3 s( 99.83%)p 0.00( 0.05%)d 0.00( 0.12%) f 0.00( 0.00%) 127. (0.00000) RY*(11) O 3 s( 0.00%)p 1.00( 1.72%)d57.29( 98.28%) f 0.00( 0.00%) 128. (0.00001) RY*(12) O 3 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) f 0.00( 0.00%) 129. (0.00000) RY*(13) O 3 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 130. (0.00000) RY*(14) O 3 s( 40.14%)p 0.55( 22.03%)d 0.94( 37.83%) f 0.00( 0.00%) 131. (0.00000) RY*(15) O 3 s( 0.03%)p20.74( 0.57%)d99.99( 99.40%) f 0.00( 0.00%) 132. (0.00001) RY*(16) O 3 s( 3.83%)p 4.01( 15.35%)d21.11( 80.82%) f 0.00( 0.00%) 133. (0.00000) RY*(17) O 3 s( 0.07%)p 4.01( 0.26%)d99.99( 99.67%) f 0.00( 0.00%) 134. (0.00001) RY*(18) O 3 s( 5.21%)p 0.78( 4.08%)d17.41( 90.71%) f 0.00( 0.00%) 135. (0.00000) RY*(19) O 3 s( 0.00%)p 1.00( 0.77%)d99.99( 99.23%) f 0.00( 0.00%) 136. (0.00000) RY*(20) O 3 s( 0.01%)p 1.00( 0.22%)d 0.56( 0.12%) f99.99( 99.65%) 137. (0.00000) RY*(21) O 3 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 138. (0.00000) RY*(22) O 3 s( 0.00%)p 1.00( 0.09%)d 0.04( 0.00%) f99.99( 99.90%) 139. (0.00000) RY*(23) O 3 s( 0.02%)p29.25( 0.54%)d15.04( 0.28%) f99.99( 99.16%) 140. (0.00000) RY*(24) O 3 s( 0.00%)p 1.00( 0.10%)d 0.49( 0.05%) f99.99( 99.86%) 141. (0.00000) RY*(25) O 3 s( 0.00%)p 1.00( 0.13%)d 0.45( 0.06%) f99.99( 99.81%) 142. (0.00000) RY*(26) O 3 s( 0.03%)p15.45( 0.39%)d 6.43( 0.16%) f99.99( 99.42%) 143. (0.01678) RY*( 1) C 4 s( 41.99%)p 1.37( 57.61%)d 0.01( 0.25%) f 0.00( 0.15%) 0.0000 0.0776 0.6430 0.0157 0.0150 -0.1044 0.5947 -0.0438 -0.0603 0.3434 -0.0253 0.0585 -0.2893 0.0153 -0.0071 0.0278 0.0209 -0.0235 0.0120 -0.0136 -0.0041 0.0161 -0.0049 -0.0102 0.0165 -0.0051 -0.0029 -0.0126 -0.0218 -0.0000 0.0237 144. (0.00367) RY*( 2) C 4 s( 28.41%)p 2.44( 69.22%)d 0.05( 1.53%) f 0.03( 0.83%) 0.0000 0.0068 0.5329 -0.0061 -0.0001 -0.0507 -0.1483 0.0126 -0.0293 -0.0856 0.0073 0.0370 0.8111 -0.0051 -0.0445 -0.0130 0.0811 -0.0335 0.0468 -0.0193 -0.0257 -0.0075 -0.0470 -0.0018 -0.0425 -0.0380 -0.0219 0.0300 0.0519 -0.0000 -0.0317 145. (0.00296) RY*( 3) C 4 s( 0.00%)p 1.00( 96.19%)d 0.03( 2.91%) f 0.01( 0.91%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0054 -0.4903 0.0083 0.0094 0.8492 -0.0144 0.0000 -0.0000 0.0000 0.0782 -0.0005 0.0263 -0.0214 -0.0455 0.0371 -0.1355 0.0008 -0.0000 0.0000 -0.0000 0.0054 -0.0094 0.0461 -0.0266 -0.0781 0.0000 146. (0.00148) RY*( 4) C 4 s( 25.57%)p 2.83( 72.39%)d 0.08( 2.00%) f 0.00( 0.03%) 0.0000 0.0046 0.4935 0.1101 0.0047 -0.0554 -0.5965 -0.0315 -0.0320 -0.3444 -0.0182 0.0359 -0.4788 -0.1165 0.0245 0.0918 0.0325 -0.0196 0.0188 -0.0113 0.0141 0.0530 -0.0034 -0.0779 0.0002 -0.0104 -0.0060 0.0033 0.0057 -0.0000 -0.0110 147. (0.00086) RY*( 5) C 4 s( 0.84%)p 5.18( 4.34%)d99.88( 83.63%) f13.37( 11.19%) 0.0000 -0.0011 0.0793 0.0420 0.0178 -0.0262 -0.0406 -0.0222 -0.0151 -0.0234 -0.0128 -0.0369 0.0367 0.1922 -0.2723 0.0061 -0.5037 -0.0787 -0.2908 -0.0454 -0.1572 0.0035 0.6226 0.0576 -0.0236 0.2657 0.1534 -0.0433 -0.0750 0.0000 -0.0988 148. (0.00078) RY*( 6) C 4 s( 0.00%)p 1.00( 3.77%)d21.38( 80.52%) f 4.17( 15.72%) -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0221 0.0917 0.0227 0.0383 -0.1588 -0.0393 -0.0000 0.0000 0.0000 0.3885 0.1014 0.1995 0.0164 -0.3456 -0.0284 -0.6729 -0.1756 0.0000 0.0000 0.0000 0.0107 -0.0185 0.1949 -0.1125 -0.3257 -0.0000 149. (0.00010) RY*( 7) C 4 s( 8.40%)p 1.96( 16.44%)d 8.17( 68.57%) f 0.78( 6.59%) 150. (0.00007) RY*( 8) C 4 s( 8.19%)p 1.25( 10.27%)d 9.45( 77.46%) f 0.50( 4.08%) 151. (0.00008) RY*( 9) C 4 s( 3.27%)p 1.48( 4.83%)d27.15( 88.67%) f 0.99( 3.23%) 152. (0.00004) RY*(10) C 4 s( 66.70%)p 0.18( 12.15%)d 0.25( 16.68%) f 0.07( 4.47%) 153. (0.00002) RY*(11) C 4 s( 4.67%)p15.41( 72.02%)d 4.21( 19.66%) f 0.78( 3.65%) 154. (0.00001) RY*(12) C 4 s( 1.19%)p64.52( 77.04%)d17.92( 21.40%) f 0.31( 0.37%) 155. (0.00002) RY*(13) C 4 s( 1.54%)p57.38( 88.57%)d 5.12( 7.91%) f 1.29( 1.98%) 156. (0.00000) RY*(14) C 4 s( 93.82%)p 0.00( 0.34%)d 0.06( 5.19%) f 0.01( 0.65%) 157. (0.00000) RY*(15) C 4 s( 0.57%)p 1.22( 0.70%)d99.99( 98.50%) f 0.39( 0.22%) 158. (0.00001) RY*(16) C 4 s( 8.41%)p 0.04( 0.36%)d10.77( 90.61%) f 0.07( 0.62%) 159. (0.00001) RY*(17) C 4 s( 1.61%)p 0.47( 0.75%)d60.50( 97.18%) f 0.29( 0.47%) 160. (0.00000) RY*(18) C 4 s( 1.95%)p 1.43( 2.80%)d48.45( 94.62%) f 0.32( 0.63%) 161. (0.00000) RY*(19) C 4 s( 0.24%)p13.97( 3.29%)d99.99( 95.99%) f 2.07( 0.49%) 162. (0.00000) RY*(20) C 4 s( 0.02%)p62.26( 1.36%)d99.99( 3.40%) f99.99( 95.22%) 163. (0.00000) RY*(21) C 4 s( 0.04%)p13.57( 0.61%)d99.99( 8.85%) f99.99( 90.50%) 164. (0.00000) RY*(22) C 4 s( 0.01%)p15.54( 0.19%)d99.99( 2.97%) f99.99( 96.83%) 165. (0.00000) RY*(23) C 4 s( 0.04%)p39.81( 1.52%)d99.99( 7.40%) f99.99( 91.04%) 166. (0.00000) RY*(24) C 4 s( 0.12%)p24.44( 3.05%)d54.27( 6.77%) f99.99( 90.06%) 167. (0.00000) RY*(25) C 4 s( 0.01%)p 1.00( 1.13%)d10.18( 11.45%) f77.70( 87.42%) 168. (0.00000) RY*(26) C 4 s( 0.04%)p48.13( 2.04%)d99.99( 5.30%) f99.99( 92.61%) 169. (0.00855) RY*( 1) C 5 s( 93.99%)p 0.04( 3.36%)d 0.01( 1.19%) f 0.02( 1.47%) -0.0000 -0.0259 0.9690 0.0116 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0879 0.1546 0.0444 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0246 0.1062 0.1210 0.0000 0.0000 0.0000 0.0000 0.0000 0.0013 170. (0.00464) RY*( 2) C 5 s( 0.00%)p 1.00( 97.41%)d 0.02( 1.68%) f 0.01( 0.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.9785 -0.1288 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0369 -0.0386 0.0564 -0.1039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0940 0.0000 0.0000 0.0143 0.0000 0.0000 171. (0.00464) RY*( 3) C 5 s( 0.00%)p 1.00( 97.41%)d 0.02( 1.68%) f 0.01( 0.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.9785 -0.1288 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0564 -0.1039 0.0369 -0.0386 0.0000 0.0000 0.0000 0.0000 -0.0940 0.0143 0.0000 0.0000 0.0000 172. (0.00192) RY*( 4) C 5 s( 2.13%)p37.83( 80.54%)d 8.01( 17.06%) f 0.13( 0.27%) -0.0000 -0.0392 0.1394 0.0140 -0.0118 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0397 -0.8564 -0.2653 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.3982 -0.1096 0.0520 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0024 173. (0.00125) RY*( 5) C 5 s( 0.00%)p 1.00( 1.19%)d80.53( 95.77%) f 2.56( 3.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0221 -0.1054 0.0172 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0819 0.0654 0.8638 -0.4478 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1715 0.0000 0.0000 -0.0321 0.0000 0.0000 174. (0.00125) RY*( 6) C 5 s( 0.00%)p 1.00( 1.19%)d80.53( 95.77%) f 2.56( 3.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0221 -0.1054 0.0172 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8638 -0.4478 -0.0819 0.0654 0.0000 0.0000 0.0000 0.0000 -0.1715 -0.0321 0.0000 0.0000 0.0000 175. (0.00078) RY*( 7) C 5 s( 1.88%)p16.93( 31.89%)d33.65( 63.37%) f 1.52( 2.86%) 0.0000 -0.0444 0.0682 0.0874 0.0675 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0075 -0.4738 0.3072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7453 0.2797 -0.1690 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 176. (0.00008) RY*( 8) C 5 s( 40.44%)p 0.88( 35.78%)d 0.58( 23.51%) f 0.01( 0.27%) 177. (0.00006) RY*( 9) C 5 s( 0.00%)p 1.00( 5.74%)d15.23( 87.44%) f 1.19( 6.82%) 178. (0.00006) RY*(10) C 5 s( 0.00%)p 1.00( 5.74%)d15.23( 87.44%) f 1.19( 6.82%) 179. (0.00007) RY*(11) C 5 s( 10.95%)p 0.25( 2.76%)d 7.79( 85.32%) f 0.09( 0.97%) 180. (0.00002) RY*(12) C 5 s( 46.56%)p 0.71( 32.85%)d 0.17( 7.85%) f 0.27( 12.74%) 181. (0.00001) RY*(13) C 5 s( 0.00%)p 1.00( 0.80%)d99.99( 97.71%) f 1.87( 1.49%) 182. (0.00001) RY*(14) C 5 s( 0.00%)p 1.00( 89.36%)d 0.09( 8.43%) f 0.02( 2.21%) 183. (0.00001) RY*(15) C 5 s( 0.00%)p 1.00( 88.51%)d 0.10( 9.24%) f 0.03( 2.25%) 184. (0.00000) RY*(16) C 5 s( 0.00%)p 1.00( 4.50%)d20.69( 93.20%) f 0.51( 2.30%) 185. (0.00000) RY*(17) C 5 s( 0.00%)p 1.00( 1.67%)d58.70( 98.31%) f 0.01( 0.01%) 186. (0.00001) RY*(18) C 5 s( 0.00%)p 1.00( 3.51%)d27.43( 96.30%) f 0.05( 0.19%) 187. (0.00000) RY*(19) C 5 s( 99.07%)p 0.01( 0.53%)d 0.00( 0.16%) f 0.00( 0.24%) 188. (0.00001) RY*(20) C 5 s( 4.49%)p 2.88( 12.93%)d 0.31( 1.37%) f18.10( 81.21%) 189. (0.00000) RY*(21) C 5 s( 0.00%)p 1.00( 0.97%)d 4.67( 4.54%) f97.14( 94.48%) 190. (0.00000) RY*(22) C 5 s( 0.00%)p 1.00( 0.67%)d 6.64( 4.45%) f99.99( 94.88%) 191. (0.00000) RY*(23) C 5 s( 0.00%)p 1.00( 0.58%)d12.93( 7.54%) f99.99( 91.87%) 192. (0.00000) RY*(24) C 5 s( 0.00%)p 1.00( 1.02%)d10.12( 10.34%) f86.71( 88.64%) 193. (0.00000) RY*(25) C 5 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 194. (0.00000) RY*(26) C 5 s( 0.00%)p 0.00( 0.01%)d 1.00( 0.02%) f99.99( 99.96%) 195. (0.01678) RY*( 1) C 6 s( 41.99%)p 1.37( 57.61%)d 0.01( 0.25%) f 0.00( 0.15%) 0.0000 0.0776 0.6430 0.0157 0.0150 0.1044 -0.5947 0.0438 -0.0603 0.3434 -0.0253 0.0585 -0.2893 0.0153 0.0071 -0.0278 -0.0209 0.0235 0.0120 -0.0136 -0.0041 0.0161 -0.0049 -0.0102 0.0165 0.0051 -0.0029 -0.0126 0.0218 0.0000 0.0237 196. (0.00367) RY*( 2) C 6 s( 28.41%)p 2.44( 69.22%)d 0.05( 1.53%) f 0.03( 0.83%) 0.0000 0.0068 0.5329 -0.0061 -0.0001 0.0507 0.1483 -0.0126 -0.0293 -0.0856 0.0073 0.0370 0.8111 -0.0051 0.0445 0.0130 -0.0811 0.0335 0.0468 -0.0193 -0.0257 -0.0075 -0.0470 -0.0018 -0.0425 0.0380 -0.0219 0.0300 -0.0519 0.0000 -0.0317 197. (0.00296) RY*( 3) C 6 s( 0.00%)p 1.00( 96.19%)d 0.03( 2.91%) f 0.01( 0.91%) -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0054 0.4903 -0.0083 0.0094 0.8492 -0.0144 0.0000 -0.0000 0.0000 -0.0782 0.0005 -0.0263 0.0214 -0.0455 0.0371 -0.1355 0.0008 -0.0000 0.0000 -0.0000 -0.0054 -0.0094 0.0461 0.0266 0.0781 0.0000 198. (0.00148) RY*( 4) C 6 s( 25.57%)p 2.83( 72.39%)d 0.08( 2.00%) f 0.00( 0.03%) 0.0000 0.0046 0.4935 0.1101 0.0047 0.0554 0.5965 0.0315 -0.0320 -0.3444 -0.0182 0.0359 -0.4788 -0.1165 -0.0245 -0.0918 -0.0325 0.0196 0.0188 -0.0113 0.0141 0.0530 -0.0034 -0.0779 0.0002 0.0104 -0.0060 0.0033 -0.0057 0.0000 -0.0110 199. (0.00086) RY*( 5) C 6 s( 0.84%)p 5.18( 4.34%)d99.88( 83.63%) f13.37( 11.19%) 0.0000 -0.0011 0.0793 0.0420 0.0178 0.0262 0.0406 0.0222 -0.0151 -0.0234 -0.0128 -0.0369 0.0367 0.1922 0.2723 -0.0061 0.5037 0.0787 -0.2908 -0.0454 -0.1572 0.0035 0.6226 0.0576 -0.0236 -0.2657 0.1534 -0.0433 0.0750 0.0000 -0.0988 200. (0.00078) RY*( 6) C 6 s( 0.00%)p 1.00( 3.77%)d21.38( 80.52%) f 4.17( 15.72%) 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0221 0.0917 0.0227 -0.0383 0.1588 0.0393 0.0000 -0.0000 -0.0000 0.3885 0.1014 0.1995 0.0164 0.3456 0.0284 0.6729 0.1756 0.0000 -0.0000 -0.0000 0.0107 0.0185 -0.1949 -0.1125 -0.3257 -0.0000 201. (0.00010) RY*( 7) C 6 s( 8.40%)p 1.96( 16.44%)d 8.17( 68.57%) f 0.78( 6.59%) 202. (0.00007) RY*( 8) C 6 s( 8.19%)p 1.25( 10.27%)d 9.45( 77.46%) f 0.50( 4.08%) 203. (0.00008) RY*( 9) C 6 s( 3.27%)p 1.48( 4.83%)d27.15( 88.67%) f 0.99( 3.23%) 204. (0.00004) RY*(10) C 6 s( 66.70%)p 0.18( 12.15%)d 0.25( 16.68%) f 0.07( 4.47%) 205. (0.00002) RY*(11) C 6 s( 4.67%)p15.41( 72.02%)d 4.21( 19.66%) f 0.78( 3.65%) 206. (0.00001) RY*(12) C 6 s( 1.19%)p64.52( 77.04%)d17.92( 21.40%) f 0.31( 0.37%) 207. (0.00002) RY*(13) C 6 s( 1.54%)p57.38( 88.57%)d 5.12( 7.91%) f 1.29( 1.98%) 208. (0.00000) RY*(14) C 6 s( 93.82%)p 0.00( 0.34%)d 0.06( 5.19%) f 0.01( 0.65%) 209. (0.00000) RY*(15) C 6 s( 0.57%)p 1.22( 0.70%)d99.99( 98.50%) f 0.39( 0.22%) 210. (0.00001) RY*(16) C 6 s( 8.41%)p 0.04( 0.36%)d10.77( 90.61%) f 0.07( 0.62%) 211. (0.00001) RY*(17) C 6 s( 1.61%)p 0.47( 0.75%)d60.50( 97.18%) f 0.29( 0.47%) 212. (0.00000) RY*(18) C 6 s( 1.95%)p 1.43( 2.80%)d48.45( 94.62%) f 0.32( 0.63%) 213. (0.00000) RY*(19) C 6 s( 0.24%)p13.97( 3.29%)d99.99( 95.99%) f 2.07( 0.49%) 214. (0.00000) RY*(20) C 6 s( 0.02%)p62.26( 1.36%)d99.99( 3.40%) f99.99( 95.22%) 215. (0.00000) RY*(21) C 6 s( 0.04%)p13.57( 0.61%)d99.99( 8.85%) f99.99( 90.50%) 216. (0.00000) RY*(22) C 6 s( 0.01%)p15.54( 0.19%)d99.99( 2.97%) f99.99( 96.83%) 217. (0.00000) RY*(23) C 6 s( 0.04%)p39.81( 1.52%)d99.99( 7.40%) f99.99( 91.04%) 218. (0.00000) RY*(24) C 6 s( 0.12%)p24.44( 3.05%)d54.27( 6.77%) f99.99( 90.06%) 219. (0.00000) RY*(25) C 6 s( 0.01%)p 1.00( 1.13%)d10.18( 11.45%) f77.70( 87.42%) 220. (0.00000) RY*(26) C 6 s( 0.04%)p48.13( 2.04%)d99.99( 5.30%) f99.99( 92.61%) 221. (0.00128) RY*( 1) O 7 s( 78.24%)p 0.09( 7.26%)d 0.18( 14.47%) f 0.00( 0.03%) -0.0000 0.0103 0.8843 0.0167 0.0017 0.0295 0.0026 -0.2073 0.0170 0.0015 -0.1197 -0.0157 -0.0175 0.1166 -0.2380 -0.0086 0.2151 0.0160 0.1242 0.0093 -0.1374 -0.0049 0.0837 0.0014 -0.0070 -0.0020 -0.0012 0.0062 0.0107 0.0000 -0.0099 222. (0.00095) RY*( 2) O 7 s( 0.11%)p99.99( 97.68%)d19.81( 2.12%) f 0.94( 0.10%) -0.0000 -0.0012 0.0255 0.0201 -0.0037 0.0011 0.3583 -0.0258 0.0007 0.2069 -0.0149 0.0051 0.8918 -0.0969 -0.0158 -0.0433 -0.0435 -0.0651 -0.0251 -0.0376 -0.0091 -0.0250 0.0486 0.0882 0.0019 -0.0229 -0.0132 0.0016 0.0029 0.0000 0.0170 223. (0.00079) RY*( 3) O 7 s( 0.00%)p 1.00( 97.44%)d 0.02( 2.35%) f 0.00( 0.21%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0017 -0.4901 0.0581 0.0030 0.8489 -0.1007 -0.0000 0.0000 0.0000 -0.0227 -0.0652 -0.0112 -0.0312 0.0194 0.0541 0.0393 0.1128 0.0000 0.0000 -0.0000 -0.0004 0.0006 0.0262 -0.0151 -0.0351 0.0000 224. (0.00022) RY*( 4) O 7 s( 5.88%)p10.31( 60.61%)d 5.42( 31.88%) f 0.28( 1.63%) 0.0000 -0.0317 0.2301 0.0697 0.0020 -0.0445 -0.6120 -0.0623 -0.0257 -0.3533 -0.0360 0.0275 0.3114 0.0348 0.3310 0.0040 -0.3491 0.0022 -0.2016 0.0013 0.1911 0.0023 -0.1008 -0.0049 0.0572 0.0004 0.0002 -0.0444 -0.0769 -0.0000 0.0716 225. (0.00004) RY*( 5) O 7 s( 40.20%)p 0.46( 18.58%)d 1.02( 41.18%) f 0.00( 0.04%) 226. (0.00000) RY*( 6) O 7 s( 99.83%)p 0.00( 0.05%)d 0.00( 0.12%) f 0.00( 0.00%) 227. (0.00000) RY*( 7) O 7 s( 5.29%)p17.89( 94.61%)d 0.02( 0.10%) f 0.00( 0.00%) 228. (0.00000) RY*( 8) O 7 s( 18.83%)p 4.29( 80.71%)d 0.02( 0.46%) f 0.00( 0.00%) 229. (0.00000) RY*( 9) O 7 s( 1.82%)p53.75( 98.06%)d 0.06( 0.12%) f 0.00( 0.00%) 230. (0.00001) RY*(10) O 7 s( 6.89%)p 3.04( 20.91%)d10.49( 72.20%) f 0.00( 0.00%) 231. (0.00000) RY*(11) O 7 s( 0.03%)p20.15( 0.64%)d99.99( 99.33%) f 0.00( 0.00%) 232. (0.00001) RY*(12) O 7 s( 32.17%)p 0.35( 11.17%)d 1.76( 56.66%) f 0.00( 0.00%) 233. (0.00000) RY*(13) O 7 s( 0.02%)p24.77( 0.52%)d99.99( 99.45%) f 0.00( 0.00%) 234. (0.00001) RY*(14) O 7 s( 4.82%)p 0.38( 1.82%)d19.38( 93.36%) f 0.00( 0.00%) 235. (0.00000) RY*(15) O 7 s( 0.01%)p 1.00( 0.44%)d99.99( 99.55%) 236. (0.00001) RY*(16) O 7 s( 0.74%)p 4.88( 3.62%)d99.99( 95.64%) f 0.00( 0.00%) 237. (0.00000) RY*(17) O 7 s( 0.01%)p99.99( 1.33%)d99.99( 98.65%) f 0.00( 0.00%) 238. (0.00001) RY*(18) O 7 s( 5.19%)p 0.82( 4.25%)d17.44( 90.56%) f 0.00( 0.00%) 239. (0.00000) RY*(19) O 7 s( 0.00%)p 1.00( 0.77%)d99.99( 99.22%) f 0.00( 0.00%) 240. (0.00000) RY*(20) O 7 s( 0.01%)p 1.00( 0.22%)d 0.55( 0.12%) f99.99( 99.65%) 241. (0.00000) RY*(21) O 7 s( 0.00%)p 1.00( 0.07%)d 0.04( 0.00%) f99.99( 99.93%) 242. (0.00000) RY*(22) O 7 s( 0.00%)p 1.00( 0.02%)d 0.04( 0.00%) f99.99( 99.98%) 243. (0.00000) RY*(23) O 7 s( 0.00%)p 1.00( 0.21%)d 0.33( 0.07%) f99.99( 99.71%) 244. (0.00000) RY*(24) O 7 s( 0.01%)p33.00( 0.43%)d15.88( 0.21%) f99.99( 99.35%) 245. (0.00000) RY*(25) O 7 s( 0.00%)p 1.00( 0.14%)d 0.02( 0.00%) f99.99( 99.86%) 246. (0.00000) RY*(26) O 7 s( 0.02%)p18.54( 0.40%)d 7.61( 0.16%) f99.99( 99.41%) 247. (0.00128) RY*( 1) O 8 s( 78.24%)p 0.09( 7.26%)d 0.18( 14.47%) f 0.00( 0.03%) -0.0000 0.0103 0.8843 0.0167 0.0017 -0.0295 -0.0026 0.2073 0.0170 0.0015 -0.1197 -0.0157 -0.0175 0.1166 0.2380 0.0086 -0.2151 -0.0160 0.1242 0.0093 -0.1374 -0.0049 0.0837 0.0014 -0.0070 0.0020 -0.0012 0.0062 -0.0107 -0.0000 -0.0099 248. (0.00095) RY*( 2) O 8 s( 0.11%)p99.99( 97.68%)d19.81( 2.12%) f 0.94( 0.10%) 0.0000 -0.0012 0.0255 0.0201 -0.0037 -0.0011 -0.3583 0.0258 0.0007 0.2069 -0.0149 0.0051 0.8918 -0.0969 0.0158 0.0433 0.0435 0.0651 -0.0251 -0.0376 -0.0091 -0.0250 0.0486 0.0882 0.0019 0.0229 -0.0132 0.0016 -0.0029 -0.0000 0.0170 249. (0.00079) RY*( 3) O 8 s( 0.00%)p 1.00( 97.44%)d 0.02( 2.35%) f 0.00( 0.21%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0017 0.4901 -0.0581 0.0030 0.8489 -0.1007 -0.0000 0.0000 0.0000 0.0227 0.0652 0.0112 0.0312 0.0194 0.0541 0.0393 0.1128 0.0000 0.0000 -0.0000 0.0004 0.0006 0.0262 0.0151 0.0351 0.0000 250. (0.00022) RY*( 4) O 8 s( 5.88%)p10.31( 60.61%)d 5.42( 31.88%) f 0.28( 1.63%) 0.0000 -0.0317 0.2301 0.0697 0.0020 0.0445 0.6120 0.0623 -0.0257 -0.3533 -0.0360 0.0275 0.3114 0.0348 -0.3310 -0.0040 0.3491 -0.0022 -0.2016 0.0013 0.1911 0.0023 -0.1008 -0.0049 0.0572 -0.0004 0.0002 -0.0444 0.0769 -0.0000 0.0716 251. (0.00004) RY*( 5) O 8 s( 40.20%)p 0.46( 18.58%)d 1.02( 41.18%) f 0.00( 0.04%) 252. (0.00000) RY*( 6) O 8 s( 99.83%)p 0.00( 0.05%)d 0.00( 0.12%) f 0.00( 0.00%) 253. (0.00000) RY*( 7) O 8 s( 5.29%)p17.89( 94.61%)d 0.02( 0.10%) f 0.00( 0.00%) 254. (0.00000) RY*( 8) O 8 s( 18.83%)p 4.29( 80.71%)d 0.02( 0.46%) f 0.00( 0.00%) 255. (0.00000) RY*( 9) O 8 s( 1.82%)p53.75( 98.06%)d 0.06( 0.12%) f 0.00( 0.00%) 256. (0.00001) RY*(10) O 8 s( 6.89%)p 3.04( 20.91%)d10.49( 72.20%) f 0.00( 0.00%) 257. (0.00000) RY*(11) O 8 s( 0.03%)p20.15( 0.64%)d99.99( 99.33%) f 0.00( 0.00%) 258. (0.00001) RY*(12) O 8 s( 32.17%)p 0.35( 11.17%)d 1.76( 56.66%) f 0.00( 0.00%) 259. (0.00000) RY*(13) O 8 s( 0.02%)p24.77( 0.52%)d99.99( 99.45%) f 0.00( 0.00%) 260. (0.00001) RY*(14) O 8 s( 4.82%)p 0.38( 1.82%)d19.38( 93.36%) f 0.00( 0.00%) 261. (0.00000) RY*(15) O 8 s( 0.01%)p 1.00( 0.44%)d99.99( 99.55%) 262. (0.00001) RY*(16) O 8 s( 0.74%)p 4.88( 3.62%)d99.99( 95.64%) f 0.00( 0.00%) 263. (0.00000) RY*(17) O 8 s( 0.01%)p99.99( 1.33%)d99.99( 98.65%) f 0.00( 0.00%) 264. (0.00001) RY*(18) O 8 s( 5.19%)p 0.82( 4.25%)d17.44( 90.56%) f 0.00( 0.00%) 265. (0.00000) RY*(19) O 8 s( 0.00%)p 1.00( 0.77%)d99.99( 99.22%) f 0.00( 0.00%) 266. (0.00000) RY*(20) O 8 s( 0.01%)p 1.00( 0.22%)d 0.55( 0.12%) f99.99( 99.65%) 267. (0.00000) RY*(21) O 8 s( 0.00%)p 1.00( 0.07%)d 0.04( 0.00%) f99.99( 99.93%) 268. (0.00000) RY*(22) O 8 s( 0.00%)p 1.00( 0.02%)d 0.04( 0.00%) f99.99( 99.98%) 269. (0.00000) RY*(23) O 8 s( 0.00%)p 1.00( 0.21%)d 0.33( 0.07%) f99.99( 99.71%) 270. (0.00000) RY*(24) O 8 s( 0.01%)p33.00( 0.43%)d15.88( 0.21%) f99.99( 99.35%) 271. (0.00000) RY*(25) O 8 s( 0.00%)p 1.00( 0.14%)d 0.02( 0.00%) f99.99( 99.86%) 272. (0.00000) RY*(26) O 8 s( 0.02%)p18.54( 0.40%)d 7.61( 0.16%) f99.99( 99.41%) 273. (0.01220) RY*( 1) N 9 s( 6.11%)p15.23( 93.06%)d 0.09( 0.58%) f 0.04( 0.25%) 0.0000 0.0284 0.2433 -0.0334 -0.0024 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0256 -0.9637 0.0332 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0508 0.0566 0.0504 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 274. (0.00244) RY*( 2) N 9 s( 0.00%)p 1.00( 42.78%)d 1.29( 55.05%) f 0.05( 2.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0205 -0.5339 -0.3773 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0031 0.0090 0.7361 0.0928 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1473 0.0000 0.0000 0.0011 0.0000 0.0000 275. (0.00244) RY*( 3) N 9 s( 0.00%)p 1.00( 42.78%)d 1.29( 55.05%) f 0.05( 2.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0205 -0.5339 -0.3773 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7361 0.0928 0.0031 0.0090 0.0000 0.0000 0.0000 0.0000 0.1473 0.0011 0.0000 0.0000 0.0000 276. (0.00081) RY*( 4) N 9 s( 82.32%)p 0.09( 7.03%)d 0.10( 8.18%) f 0.03( 2.48%) 0.0000 -0.0088 0.9006 -0.0971 0.0501 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0445 0.2610 -0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2421 0.1522 0.1575 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 277. (0.00007) RY*( 5) N 9 s( 49.89%)p 0.01( 0.60%)d 0.99( 49.49%) f 0.00( 0.02%) 278. (0.00003) RY*( 6) N 9 s( 0.00%)p 1.00( 44.21%)d 1.06( 46.68%) f 0.21( 9.12%) 279. (0.00003) RY*( 7) N 9 s( 0.00%)p 1.00( 44.21%)d 1.06( 46.68%) f 0.21( 9.12%) 280. (0.00002) RY*( 8) N 9 s( 59.66%)p 0.00( 0.02%)d 0.68( 40.30%) f 0.00( 0.01%) 281. (0.00001) RY*( 9) N 9 s( 0.33%)p99.99( 99.38%)d 0.90( 0.30%) f 0.00( 0.00%) 282. (0.00000) RY*(10) N 9 s( 0.00%)p 1.00( 0.03%)d99.99( 99.96%) f 0.30( 0.01%) 283. (0.00000) RY*(11) N 9 s( 0.00%)p 1.00( 4.00%)d23.97( 96.00%) 284. (0.00000) RY*(12) N 9 s( 98.88%)p 0.00( 0.02%)d 0.01( 1.09%) f 0.00( 0.01%) 285. (0.00000) RY*(13) N 9 s( 0.00%)p 1.00( 12.63%)d 6.91( 87.37%) f 0.00( 0.00%) 286. (0.00001) RY*(14) N 9 s( 0.00%)p 1.00( 94.23%)d 0.05( 4.28%) f 0.02( 1.49%) 287. (0.00000) RY*(15) N 9 s( 0.00%)p 1.00( 11.55%)d 7.39( 85.39%) f 0.26( 3.06%) 288. (0.00000) RY*(16) N 9 s( 0.00%)p 1.00( 0.03%)d99.99( 99.96%) f 0.25( 0.01%) 289. (0.00000) RY*(17) N 9 s( 0.00%)p 1.00( 4.00%)d23.98( 96.00%) 290. (0.00001) RY*(18) N 9 s( 0.00%)p 1.00( 95.21%)d 0.04( 3.96%) f 0.01( 0.82%) 291. (0.00000) RY*(19) N 9 s( 0.39%)p 0.20( 0.08%)d99.99( 99.53%) f 0.00( 0.00%) 292. (0.00001) RY*(20) N 9 s( 2.32%)p 0.01( 0.02%)d 0.21( 0.48%) f41.83( 97.18%) 293. (0.00000) RY*(21) N 9 s( 0.00%)p 1.00( 1.20%)d 9.10( 10.95%) f73.01( 87.84%) 294. (0.00000) RY*(22) N 9 s( 0.00%)p 1.00( 3.27%)d 3.86( 12.61%) f25.76( 84.12%) 295. (0.00000) RY*(23) N 9 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 296. (0.00000) RY*(24) N 9 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 297. (0.00000) RY*(25) N 9 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 298. (0.00000) RY*(26) N 9 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 299. (0.00582) RY*( 1) N 10 s( 0.00%)p 1.00( 97.56%)d 0.02( 1.79%) f 0.01( 0.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0215 0.9870 0.0322 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 0.0004 -0.0008 -0.1339 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0806 0.0000 0.0000 -0.0001 0.0000 0.0000 300. (0.00582) RY*( 2) N 10 s( 0.00%)p 1.00( 97.56%)d 0.02( 1.79%) f 0.01( 0.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0215 0.9870 0.0322 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 -0.1339 -0.0008 0.0004 0.0000 0.0000 0.0000 0.0000 0.0806 -0.0001 0.0000 0.0000 0.0000 301. (0.00232) RY*( 3) N 10 s( 75.65%)p 0.31( 23.35%)d 0.01( 0.98%) f 0.00( 0.02%) 0.0000 0.0310 0.8631 0.1025 0.0125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0566 0.3005 -0.3742 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0074 -0.0985 0.0154 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 302. (0.00024) RY*( 4) N 10 s( 14.63%)p 4.65( 68.07%)d 1.03( 15.09%) f 0.15( 2.21%) -0.0000 -0.0348 0.2683 0.2680 -0.0360 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0463 -0.8231 0.0332 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.3884 0.0025 0.1487 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 303. (0.00003) RY*( 5) N 10 s( 19.64%)p 0.49( 9.72%)d 3.27( 64.21%) f 0.33( 6.44%) 304. (0.00000) RY*( 6) N 10 s( 99.84%)p 0.00( 0.01%)d 0.00( 0.13%) f 0.00( 0.02%) 305. (0.00000) RY*( 7) N 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 306. (0.00001) RY*( 8) N 10 s( 75.77%)p 0.19( 14.74%)d 0.10( 7.57%) f 0.03( 1.92%) 307. (0.00001) RY*( 9) N 10 s( 13.36%)p 6.25( 83.45%)d 0.23( 3.11%) f 0.01( 0.08%) 308. (0.00000) RY*(10) N 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 309. (0.00000) RY*(11) N 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 310. (0.00000) RY*(12) N 10 s( 0.00%)p 1.00( 0.51%)d99.99( 99.49%) f 0.00( 0.00%) 311. (0.00000) RY*(13) N 10 s( 0.00%)p 1.00( 1.81%)d54.38( 98.19%) 312. (0.00000) RY*(14) N 10 s( 0.00%)p 1.00( 0.51%)d99.99( 99.49%) f 0.00( 0.00%) 313. (0.00000) RY*(15) N 10 s( 0.00%)p 1.00( 1.81%)d54.38( 98.19%) 314. (0.00000) RY*(16) N 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 315. (0.00000) RY*(17) N 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 316. (0.00000) RY*(18) N 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 317. (0.00000) RY*(19) N 10 s( 0.63%)p 1.52( 0.97%)d99.99( 98.40%) f 0.01( 0.01%) 318. (0.00000) RY*(20) N 10 s( 0.36%)p 1.60( 0.57%)d27.33( 9.83%) f99.99( 89.24%) 319. (0.00000) RY*(21) N 10 s( 0.00%)p 1.00( 0.67%)d 0.02( 0.01%) f99.99( 99.32%) 320. (0.00000) RY*(22) N 10 s( 0.00%)p 1.00( 0.67%)d 0.02( 0.01%) f99.99( 99.32%) 321. (0.00000) RY*(23) N 10 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 322. (0.00000) RY*(24) N 10 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 323. (0.00000) RY*(25) N 10 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 324. (0.00000) RY*(26) N 10 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 325. (0.02970) BD*( 1)Fe 1 - C 2 ( 71.38%) 0.8449*Fe 1 s( 21.24%)p 2.59( 54.90%)d 1.12( 23.86%) f 0.00( 0.01%)g 0.00( 0.00%) -0.0000 -0.0000 -0.0025 0.4608 0.0021 0.0054 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.6545 0.0069 0.0041 0.0000 0.0006 0.3472 0.0060 0.0004 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.3981 0.0580 -0.0049 -0.0056 -0.2749 -0.0252 0.0027 0.0052 -0.0197 -0.0007 0.0016 0.0008 -0.0037 -0.0008 0.0000 0.0000 0.0041 0.0007 -0.0092 -0.0011 -0.0000 -0.0000 0.0000 -0.0000 -0.0028 -0.0015 0.0001 -0.0000 -0.0006 -0.0004 -0.0000 -0.0000 -0.0003 0.0008 -0.0000 ( 28.62%) -0.5350* C 2 s( 66.66%)p 0.50( 33.30%)d 0.00( 0.01%) f 0.00( 0.02%) 0.0003 0.8150 0.0483 -0.0011 -0.0005 0.0000 0.0000 0.0000 -0.5195 0.0247 0.0104 -0.2496 0.0062 0.0065 0.0000 0.0000 0.0000 0.0000 -0.0015 0.0087 0.0019 -0.0076 -0.0001 -0.0029 0.0065 0.0000 -0.0012 0.0102 0.0000 0.0000 0.0074 326. (0.02970) BD*( 1)Fe 1 - C 4 ( 71.38%) 0.8449*Fe 1 s( 21.24%)p 2.59( 54.90%)d 1.12( 23.86%) f 0.00( 0.01%)g 0.00( 0.00%) -0.0000 -0.0000 -0.0025 0.4608 0.0021 0.0054 -0.0000 -0.0006 -0.5668 -0.0059 -0.0036 -0.0000 -0.0003 -0.3272 -0.0034 -0.0021 0.0000 0.0006 0.3472 0.0060 0.0004 0.2381 0.0218 -0.0023 -0.0045 -0.3448 -0.0503 0.0043 0.0049 -0.1991 -0.0290 0.0025 0.0028 0.1374 0.0126 -0.0013 -0.0026 -0.0197 -0.0007 0.0016 0.0008 -0.0037 -0.0008 -0.0035 -0.0006 -0.0020 -0.0004 0.0046 0.0006 0.0080 0.0010 -0.0000 -0.0000 -0.0028 -0.0015 0.0001 0.0006 0.0003 0.0002 0.0004 0.0000 -0.0003 -0.0004 0.0007 ( 28.62%) -0.5350* C 4 s( 66.66%)p 0.50( 33.30%)d 0.00( 0.01%) f 0.00( 0.02%) 0.0003 0.8150 0.0483 -0.0011 -0.0005 0.4499 -0.0214 -0.0090 0.2598 -0.0124 -0.0052 -0.2496 0.0062 0.0065 -0.0016 0.0066 0.0013 -0.0075 0.0008 -0.0043 -0.0009 0.0038 -0.0001 -0.0029 0.0065 0.0011 0.0006 -0.0051 -0.0088 0.0000 0.0074 327. (0.00360) BD*( 1)Fe 1 - C 5 ( 74.25%) 0.8617*Fe 1 s( 35.97%)p 1.73( 62.16%)d 0.05( 1.84%) f 0.00( 0.02%)g 0.00( 0.00%) 0.0000 0.0001 0.0004 0.5996 -0.0063 -0.0138 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0033 -0.7882 0.0007 0.0180 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.1335 -0.0239 -0.0073 0.0004 -0.0143 -0.0029 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0042 0.0008 0.0025 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0000 ( 25.75%) -0.5075* C 5 s( 71.38%)p 0.40( 28.52%)d 0.00( 0.09%) f 0.00( 0.01%) 0.0005 0.8446 -0.0218 0.0004 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5331 -0.0303 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0293 0.0048 0.0101 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 328. (0.06328) BD*( 2)Fe 1 - C 5 ( 63.22%) 0.7951*Fe 1 s( 0.00%)p 1.00( 34.90%)d 1.86( 65.08%) f 0.00( 0.02%)g 0.00( 0.00%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0083 0.5905 -0.0116 0.0087 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.3593 0.0149 0.0025 -0.0025 -0.7218 -0.0014 -0.0203 -0.0040 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0144 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0048 -0.0011 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0024 0.0000 0.0000 0.0009 -0.0000 -0.0000 -0.0000 -0.0001 ( 36.78%) -0.6064* C 5 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.08%) f 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 0.0016 -0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0019 0.0019 -0.0257 -0.0106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0269 0.0000 0.0000 -0.0005 0.0000 0.0000 329. (0.06328) BD*( 3)Fe 1 - C 5 ( 63.22%) 0.7951*Fe 1 s( 0.00%)p 1.00( 34.90%)d 1.86( 65.08%) f 0.00( 0.02%)g 0.00( 0.00%) 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0083 0.5905 -0.0116 0.0087 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.7218 -0.0014 -0.0203 -0.0040 0.3593 0.0149 0.0025 -0.0025 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0144 0.0000 0.0048 -0.0011 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0024 0.0009 0.0000 0.0000 -0.0000 0.0001 0.0000 ( 36.78%) -0.6064* C 5 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.08%) f 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 0.0016 -0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0257 -0.0106 -0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0269 -0.0005 0.0000 0.0000 0.0000 330. (0.02970) BD*( 1)Fe 1 - C 6 ( 71.38%) 0.8449*Fe 1 s( 21.24%)p 2.59( 54.90%)d 1.12( 23.86%) f 0.00( 0.01%)g 0.00( 0.00%) -0.0000 -0.0000 -0.0025 0.4608 0.0021 0.0054 0.0000 0.0006 0.5668 0.0059 0.0036 -0.0000 -0.0003 -0.3272 -0.0034 -0.0021 0.0000 0.0006 0.3472 0.0060 0.0004 -0.2381 -0.0218 0.0023 0.0045 0.3448 0.0503 -0.0043 -0.0049 -0.1991 -0.0290 0.0025 0.0028 0.1374 0.0126 -0.0013 -0.0026 -0.0197 -0.0007 0.0016 0.0008 -0.0037 -0.0008 0.0035 0.0006 -0.0020 -0.0004 0.0046 0.0006 -0.0080 -0.0010 0.0000 0.0000 -0.0028 -0.0015 0.0001 -0.0006 0.0003 0.0002 -0.0004 -0.0000 -0.0003 -0.0004 -0.0007 ( 28.62%) -0.5350* C 6 s( 66.66%)p 0.50( 33.30%)d 0.00( 0.01%) f 0.00( 0.02%) 0.0003 0.8150 0.0483 -0.0011 -0.0005 -0.4499 0.0214 0.0090 0.2598 -0.0124 -0.0052 -0.2496 0.0062 0.0065 0.0016 -0.0066 -0.0013 0.0075 0.0008 -0.0043 -0.0009 0.0038 -0.0001 -0.0029 0.0065 -0.0011 0.0006 -0.0051 0.0088 -0.0000 0.0074 331. (0.02446) BD*( 1) C 2 - O 3 ( 70.92%) 0.8421* C 2 s( 29.27%)p 2.41( 70.59%)d 0.00( 0.12%) f 0.00( 0.03%) -0.0001 0.5193 -0.1517 0.0026 0.0014 0.0000 0.0000 0.0000 0.4679 0.0454 -0.0008 0.6959 0.0235 0.0047 0.0000 0.0000 0.0000 0.0000 0.0288 -0.0082 -0.0089 0.0090 0.0093 0.0045 -0.0071 0.0000 -0.0020 -0.0101 0.0000 0.0000 -0.0100 ( 29.08%) -0.5393* O 3 s( 40.83%)p 1.43( 58.42%)d 0.02( 0.71%) f 0.00( 0.03%) 0.0000 0.6390 -0.0018 0.0031 0.0002 0.0000 0.0000 0.0000 -0.7595 0.0129 0.0043 0.0850 0.0063 0.0020 0.0000 0.0000 0.0000 0.0000 0.0358 0.0015 -0.0670 -0.0010 -0.0370 -0.0001 0.0069 0.0000 0.0062 0.0089 0.0000 0.0000 0.0112 332. (0.07517) BD*( 2) C 2 - O 3 ( 74.85%) 0.8652* C 2 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) f 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0025 0.0093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0424 0.0016 0.0218 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0030 0.0048 0.0000 ( 25.15%) -0.5015* O 3 s( 0.00%)p 1.00( 99.43%)d 0.01( 0.54%) f 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9972 -0.0006 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0662 0.0008 -0.0320 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0103 -0.0126 0.0000 333. (0.07690) BD*( 3) C 2 - O 3 ( 74.31%) 0.8620* C 2 s( 6.41%)p14.57( 93.38%)d 0.03( 0.20%) f 0.00( 0.01%) 0.0001 -0.2440 0.0677 0.0013 -0.0007 0.0000 0.0000 0.0000 -0.6981 -0.0239 -0.0038 0.6675 -0.0141 0.0064 0.0000 0.0000 0.0000 0.0000 0.0181 0.0039 0.0246 -0.0038 0.0326 0.0006 0.0038 0.0000 -0.0042 0.0064 0.0000 0.0000 0.0017 ( 25.69%) -0.5069* O 3 s( 8.51%)p10.69( 90.89%)d 0.07( 0.57%) f 0.00( 0.03%) -0.0000 -0.2916 0.0011 -0.0010 -0.0002 0.0000 0.0000 0.0000 -0.1411 -0.0059 -0.0022 0.9429 -0.0036 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0654 -0.0002 -0.0020 0.0010 -0.0382 0.0006 -0.0032 0.0000 0.0132 -0.0089 0.0000 0.0000 0.0012 334. (0.02446) BD*( 1) C 4 - O 7 ( 70.92%) 0.8421* C 4 s( 29.27%)p 2.41( 70.59%)d 0.00( 0.12%) f 0.00( 0.03%) -0.0001 0.5193 -0.1517 0.0026 0.0014 -0.4052 -0.0393 0.0007 -0.2339 -0.0227 0.0004 0.6959 0.0235 0.0047 0.0077 -0.0078 -0.0250 0.0071 -0.0144 0.0041 0.0045 -0.0045 0.0093 0.0045 -0.0071 0.0017 0.0010 0.0050 0.0087 0.0000 -0.0100 ( 29.08%) -0.5393* O 7 s( 40.83%)p 1.43( 58.42%)d 0.02( 0.71%) f 0.00( 0.03%) 0.0000 0.6390 -0.0018 0.0031 0.0002 0.6577 -0.0112 -0.0037 0.3797 -0.0065 -0.0021 0.0850 0.0063 0.0020 0.0580 0.0008 -0.0310 -0.0013 -0.0179 -0.0007 0.0335 0.0005 -0.0370 -0.0001 0.0069 -0.0054 -0.0031 -0.0044 -0.0077 -0.0000 0.0112 335. (0.07517) BD*( 2) C 4 - O 7 ( 74.85%) 0.8652* C 4 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) f 0.00( 0.00%) -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.4994 0.0013 -0.0046 0.8650 -0.0022 0.0080 -0.0000 -0.0000 -0.0000 -0.0212 -0.0008 -0.0109 -0.0010 0.0189 0.0018 0.0367 0.0014 -0.0000 0.0000 0.0000 -0.0001 0.0001 -0.0026 0.0015 0.0048 0.0000 ( 25.15%) -0.5015* O 7 s( 0.00%)p 1.00( 99.43%)d 0.01( 0.54%) f 0.00( 0.03%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.4986 0.0003 0.0001 0.8636 -0.0005 -0.0003 -0.0000 0.0000 0.0000 0.0331 -0.0004 0.0160 -0.0001 -0.0278 0.0002 -0.0574 0.0007 0.0000 -0.0000 0.0000 0.0001 -0.0001 0.0089 -0.0051 -0.0126 -0.0000 336. (0.07690) BD*( 3) C 4 - O 7 ( 74.31%) 0.8620* C 4 s( 6.41%)p14.57( 93.38%)d 0.03( 0.20%) f 0.00( 0.01%) 0.0001 -0.2440 0.0677 0.0013 -0.0007 0.6046 0.0207 0.0033 0.3491 0.0120 0.0019 0.6675 -0.0141 0.0064 -0.0213 0.0033 -0.0157 -0.0034 -0.0091 -0.0020 -0.0123 0.0019 0.0326 0.0006 0.0038 0.0036 0.0021 -0.0032 -0.0055 0.0000 0.0017 ( 25.69%) -0.5069* O 7 s( 8.51%)p10.69( 90.89%)d 0.07( 0.57%) f 0.00( 0.03%) -0.0000 -0.2916 0.0011 -0.0010 -0.0002 0.1222 0.0051 0.0019 0.0705 0.0030 0.0011 0.9429 -0.0036 -0.0014 0.0018 -0.0009 0.0566 0.0001 0.0327 0.0001 0.0010 -0.0005 -0.0382 0.0006 -0.0032 -0.0114 -0.0066 0.0045 0.0077 -0.0000 0.0012 337. (0.03970) BD*( 1) C 5 - N 9 ( 67.15%) 0.8195* C 5 s( 29.10%)p 2.43( 70.84%)d 0.00( 0.06%) f 0.00( 0.00%) -0.0003 0.5308 0.0965 -0.0011 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8400 -0.0445 -0.0274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0051 0.0237 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 ( 32.85%) -0.5731* N 9 s( 55.09%)p 0.81( 44.88%)d 0.00( 0.02%) f 0.00( 0.01%) -0.0001 0.7416 0.0314 0.0010 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6696 0.0126 -0.0171 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0126 -0.0017 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 338. (0.02446) BD*( 1) C 6 - O 8 ( 70.92%) 0.8421* C 6 s( 29.27%)p 2.41( 70.59%)d 0.00( 0.12%) f 0.00( 0.03%) 0.0001 -0.5193 0.1517 -0.0026 -0.0014 -0.4052 -0.0393 0.0007 0.2339 0.0227 -0.0004 -0.6959 -0.0235 -0.0047 0.0077 -0.0078 -0.0250 0.0071 0.0144 -0.0041 -0.0045 0.0045 -0.0093 -0.0045 0.0071 0.0017 -0.0010 -0.0050 0.0087 0.0000 0.0100 ( 29.08%) -0.5393* O 8 s( 40.83%)p 1.43( 58.42%)d 0.02( 0.71%) f 0.00( 0.03%) -0.0000 -0.6390 0.0018 -0.0031 -0.0002 0.6577 -0.0112 -0.0037 -0.3797 0.0065 0.0021 -0.0850 -0.0063 -0.0020 0.0580 0.0008 -0.0310 -0.0013 0.0179 0.0007 -0.0335 -0.0005 0.0370 0.0001 -0.0069 -0.0054 0.0031 0.0044 -0.0077 -0.0000 -0.0112 339. (0.07517) BD*( 2) C 6 - O 8 ( 74.85%) 0.8652* C 6 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) f 0.00( 0.00%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.4994 -0.0013 0.0046 0.8650 -0.0022 0.0080 -0.0000 -0.0000 -0.0000 0.0212 0.0008 0.0109 0.0010 0.0189 0.0018 0.0367 0.0014 -0.0000 -0.0000 0.0000 0.0001 0.0001 -0.0026 -0.0015 -0.0048 0.0000 ( 25.15%) -0.5015* O 8 s( 0.00%)p 1.00( 99.43%)d 0.01( 0.54%) f 0.00( 0.03%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.4986 -0.0003 -0.0001 0.8636 -0.0005 -0.0003 -0.0000 -0.0000 0.0000 -0.0331 0.0004 -0.0160 0.0001 -0.0278 0.0002 -0.0574 0.0007 0.0000 -0.0000 -0.0000 -0.0001 -0.0001 0.0089 0.0051 0.0126 -0.0000 340. (0.07690) BD*( 3) C 6 - O 8 ( 74.31%) 0.8620* C 6 s( 6.41%)p14.57( 93.38%)d 0.03( 0.20%) f 0.00( 0.01%) 0.0001 -0.2440 0.0677 0.0013 -0.0007 -0.6046 -0.0207 -0.0033 0.3491 0.0120 0.0019 0.6675 -0.0141 0.0064 0.0213 -0.0033 0.0157 0.0034 -0.0091 -0.0020 -0.0123 0.0019 0.0326 0.0006 0.0038 -0.0036 0.0021 -0.0032 0.0055 -0.0000 0.0017 ( 25.69%) -0.5069* O 8 s( 8.51%)p10.69( 90.89%)d 0.07( 0.57%) f 0.00( 0.03%) -0.0000 -0.2916 0.0011 -0.0010 -0.0002 -0.1222 -0.0051 -0.0019 0.0705 0.0030 0.0011 0.9429 -0.0036 -0.0014 -0.0018 0.0009 -0.0566 -0.0001 0.0327 0.0001 0.0010 -0.0005 -0.0382 0.0006 -0.0032 0.0114 -0.0066 0.0045 -0.0077 0.0000 0.0012 341. (0.01667) BD*( 1) N 9 - N 10 ( 44.29%) 0.6655* N 9 s( 45.00%)p 1.22( 54.93%)d 0.00( 0.04%) f 0.00( 0.02%) 0.0001 -0.6697 0.0397 0.0022 -0.0005 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7406 -0.0290 0.0047 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0189 0.0091 0.0153 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 ( 55.71%) -0.7464* N 10 s( 34.61%)p 1.87( 64.77%)d 0.02( 0.57%) f 0.00( 0.04%) -0.0000 -0.5855 0.0568 -0.0034 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.8034 0.0480 -0.0014 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0752 -0.0083 -0.0212 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 342. (0.33218) BD*( 2) N 9 - N 10 ( 44.28%) 0.6654* N 9 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.04%) f 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9995 -0.0105 -0.0107 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 0.0192 -0.0070 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0182 -0.0000 -0.0000 -0.0001 -0.0000 -0.0000 ( 55.72%) -0.7465* N 10 s( 0.00%)p 1.00( 99.46%)d 0.01( 0.51%) f 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9970 0.0228 -0.0014 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0714 -0.0027 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0180 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 343. (0.33218) BD*( 3) N 9 - N 10 ( 44.28%) 0.6654* N 9 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.04%) f 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9995 -0.0105 -0.0107 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0192 -0.0070 -0.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0182 -0.0001 -0.0000 -0.0000 -0.0000 ( 55.72%) -0.7465* N 10 s( 0.00%)p 1.00( 99.46%)d 0.01( 0.51%) f 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9970 0.0228 -0.0014 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0714 -0.0027 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0180 0.0000 -0.0000 -0.0000 -0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Fe 1 - C 2 59.6 90.0 62.0 90.0 2.4 116.1 270.0 4.4 2. BD ( 1)Fe 1 - C 4 59.6 210.0 62.0 210.0 2.4 116.1 30.0 4.4 4. BD ( 2)Fe 1 - C 5 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 5. BD ( 3)Fe 1 - C 5 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. BD ( 1)Fe 1 - C 6 59.6 330.0 62.0 330.0 2.4 116.1 150.0 4.4 7. BD ( 1) C 2 - O 3 63.5 90.0 35.3 90.0 28.2 82.8 270.0 33.6 8. BD ( 2) C 2 - O 3 63.5 90.0 90.0 0.0 90.0 90.0 0.0 90.0 9. BD ( 3) C 2 - O 3 63.5 90.0 132.3 90.0 68.8 171.0 90.0 72.6 10. BD ( 1) C 4 - O 7 63.5 210.0 35.3 210.0 28.2 82.8 30.0 33.6 11. BD ( 2) C 4 - O 7 63.5 210.0 90.0 120.0 90.0 90.0 120.0 90.0 12. BD ( 3) C 4 - O 7 63.5 210.0 132.3 210.0 68.8 171.0 210.0 72.6 14. BD ( 1) C 6 - O 8 63.5 330.0 35.3 330.0 28.2 82.8 150.0 33.6 15. BD ( 2) C 6 - O 8 63.5 330.0 90.0 60.0 90.0 90.0 60.0 90.0 16. BD ( 3) C 6 - O 8 63.5 330.0 132.3 330.0 68.8 171.0 330.0 72.6 18. BD ( 2) N 9 - N 10 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 19. BD ( 3) N 9 - N 10 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 41. LP ( 1) O 3 -- -- 63.5 90.0 -- -- -- -- 42. LP ( 1) O 7 -- -- 63.5 210.0 -- -- -- -- 43. LP ( 1) O 8 -- -- 63.5 330.0 -- -- -- -- 44. LP ( 1) N 10 -- -- 180.0 0.0 -- -- -- -- 342. BD*( 2) N 9 - N 10 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 343. BD*( 3) N 9 - N 10 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Fe 1 - C 2 / 92. RY*( 2) C 2 0.61 2.33 0.034 1. BD ( 1)Fe 1 - C 2 /117. RY*( 1) O 3 2.45 2.03 0.064 1. BD ( 1)Fe 1 - C 2 /146. RY*( 4) C 4 0.77 2.21 0.037 1. BD ( 1)Fe 1 - C 2 /198. RY*( 4) C 6 0.77 2.21 0.037 1. BD ( 1)Fe 1 - C 2 /325. BD*( 1)Fe 1 - C 2 0.81 1.06 0.026 1. BD ( 1)Fe 1 - C 2 /326. BD*( 1)Fe 1 - C 4 0.87 1.06 0.027 1. BD ( 1)Fe 1 - C 2 /329. BD*( 3)Fe 1 - C 5 8.75 0.81 0.075 1. BD ( 1)Fe 1 - C 2 /330. BD*( 1)Fe 1 - C 6 0.87 1.06 0.027 1. BD ( 1)Fe 1 - C 2 /331. BD*( 1) C 2 - O 3 0.94 1.36 0.032 1. BD ( 1)Fe 1 - C 2 /333. BD*( 3) C 2 - O 3 0.61 0.87 0.021 1. BD ( 1)Fe 1 - C 2 /334. BD*( 1) C 4 - O 7 0.57 1.36 0.025 1. BD ( 1)Fe 1 - C 2 /335. BD*( 2) C 4 - O 7 1.45 0.75 0.029 1. BD ( 1)Fe 1 - C 2 /336. BD*( 3) C 4 - O 7 1.55 0.87 0.033 1. BD ( 1)Fe 1 - C 2 /337. BD*( 1) C 5 - N 9 1.67 1.29 0.041 1. BD ( 1)Fe 1 - C 2 /338. BD*( 1) C 6 - O 8 0.57 1.36 0.025 1. BD ( 1)Fe 1 - C 2 /339. BD*( 2) C 6 - O 8 1.45 0.75 0.029 1. BD ( 1)Fe 1 - C 2 /340. BD*( 3) C 6 - O 8 1.55 0.87 0.033 2. BD ( 1)Fe 1 - C 4 / 94. RY*( 4) C 2 0.77 2.21 0.037 2. BD ( 1)Fe 1 - C 4 /144. RY*( 2) C 4 0.61 2.33 0.034 2. BD ( 1)Fe 1 - C 4 /198. RY*( 4) C 6 0.77 2.21 0.037 2. BD ( 1)Fe 1 - C 4 /221. RY*( 1) O 7 2.45 2.03 0.064 2. BD ( 1)Fe 1 - C 4 /325. BD*( 1)Fe 1 - C 2 0.87 1.06 0.027 2. BD ( 1)Fe 1 - C 4 /326. BD*( 1)Fe 1 - C 4 0.81 1.06 0.026 2. BD ( 1)Fe 1 - C 4 /328. BD*( 2)Fe 1 - C 5 6.56 0.81 0.065 2. BD ( 1)Fe 1 - C 4 /329. BD*( 3)Fe 1 - C 5 2.19 0.81 0.038 2. BD ( 1)Fe 1 - C 4 /330. BD*( 1)Fe 1 - C 6 0.87 1.06 0.027 2. BD ( 1)Fe 1 - C 4 /331. BD*( 1) C 2 - O 3 0.57 1.36 0.025 2. BD ( 1)Fe 1 - C 4 /332. BD*( 2) C 2 - O 3 1.45 0.75 0.029 2. BD ( 1)Fe 1 - C 4 /333. BD*( 3) C 2 - O 3 1.55 0.87 0.033 2. BD ( 1)Fe 1 - C 4 /334. BD*( 1) C 4 - O 7 0.94 1.36 0.032 2. BD ( 1)Fe 1 - C 4 /336. BD*( 3) C 4 - O 7 0.61 0.87 0.021 2. BD ( 1)Fe 1 - C 4 /337. BD*( 1) C 5 - N 9 1.67 1.29 0.041 2. BD ( 1)Fe 1 - C 4 /338. BD*( 1) C 6 - O 8 0.57 1.36 0.025 2. BD ( 1)Fe 1 - C 4 /339. BD*( 2) C 6 - O 8 1.45 0.75 0.029 2. BD ( 1)Fe 1 - C 4 /340. BD*( 3) C 6 - O 8 1.55 0.87 0.033 3. BD ( 1)Fe 1 - C 5 /273. RY*( 1) N 9 1.51 1.66 0.046 3. BD ( 1)Fe 1 - C 5 /276. RY*( 4) N 9 2.10 2.90 0.071 3. BD ( 1)Fe 1 - C 5 /331. BD*( 1) C 2 - O 3 1.98 1.30 0.046 3. BD ( 1)Fe 1 - C 5 /333. BD*( 3) C 2 - O 3 0.93 0.81 0.025 3. BD ( 1)Fe 1 - C 5 /334. BD*( 1) C 4 - O 7 1.98 1.30 0.046 3. BD ( 1)Fe 1 - C 5 /336. BD*( 3) C 4 - O 7 0.93 0.81 0.025 3. BD ( 1)Fe 1 - C 5 /337. BD*( 1) C 5 - N 9 2.17 1.22 0.047 3. BD ( 1)Fe 1 - C 5 /338. BD*( 1) C 6 - O 8 1.98 1.30 0.046 3. BD ( 1)Fe 1 - C 5 /340. BD*( 3) C 6 - O 8 0.93 0.81 0.025 3. BD ( 1)Fe 1 - C 5 /341. BD*( 1) N 9 - N 10 14.45 1.53 0.135 4. BD ( 2)Fe 1 - C 5 / 45. RY*( 1)Fe 1 0.67 1.23 0.029 4. BD ( 2)Fe 1 - C 5 / 49. RY*( 5)Fe 1 1.19 1.06 0.036 4. BD ( 2)Fe 1 - C 5 / 93. RY*( 3) C 2 0.54 1.21 0.026 4. BD ( 2)Fe 1 - C 5 /143. RY*( 1) C 4 0.59 1.05 0.025 4. BD ( 2)Fe 1 - C 5 /144. RY*( 2) C 4 1.39 1.86 0.051 4. BD ( 2)Fe 1 - C 5 /170. RY*( 2) C 5 0.63 1.35 0.029 4. BD ( 2)Fe 1 - C 5 /181. RY*( 13) C 5 0.55 2.59 0.038 4. BD ( 2)Fe 1 - C 5 /195. RY*( 1) C 6 0.59 1.05 0.025 4. BD ( 2)Fe 1 - C 5 /196. RY*( 2) C 6 1.39 1.86 0.051 4. BD ( 2)Fe 1 - C 5 /274. RY*( 2) N 9 1.93 2.69 0.072 4. BD ( 2)Fe 1 - C 5 /326. BD*( 1)Fe 1 - C 4 6.52 0.59 0.062 4. BD ( 2)Fe 1 - C 5 /330. BD*( 1)Fe 1 - C 6 6.52 0.59 0.062 4. BD ( 2)Fe 1 - C 5 /332. BD*( 2) C 2 - O 3 4.94 0.27 0.036 4. BD ( 2)Fe 1 - C 5 /335. BD*( 2) C 4 - O 7 1.23 0.27 0.018 4. BD ( 2)Fe 1 - C 5 /336. BD*( 3) C 4 - O 7 1.15 0.40 0.021 4. BD ( 2)Fe 1 - C 5 /339. BD*( 2) C 6 - O 8 1.23 0.27 0.018 4. BD ( 2)Fe 1 - C 5 /340. BD*( 3) C 6 - O 8 1.15 0.40 0.021 4. BD ( 2)Fe 1 - C 5 /342. BD*( 2) N 9 - N 10 89.48 0.25 0.136 5. BD ( 3)Fe 1 - C 5 / 46. RY*( 2)Fe 1 0.67 1.23 0.029 5. BD ( 3)Fe 1 - C 5 / 48. RY*( 4)Fe 1 1.19 1.06 0.036 5. BD ( 3)Fe 1 - C 5 / 91. RY*( 1) C 2 0.78 1.05 0.029 5. BD ( 3)Fe 1 - C 5 / 92. RY*( 2) C 2 1.85 1.86 0.059 5. BD ( 3)Fe 1 - C 5 /171. RY*( 3) C 5 0.63 1.35 0.029 5. BD ( 3)Fe 1 - C 5 /186. RY*( 18) C 5 0.61 2.40 0.038 5. BD ( 3)Fe 1 - C 5 /275. RY*( 3) N 9 1.93 2.69 0.072 5. BD ( 3)Fe 1 - C 5 /325. BD*( 1)Fe 1 - C 2 8.70 0.59 0.071 5. BD ( 3)Fe 1 - C 5 /326. BD*( 1)Fe 1 - C 4 2.17 0.59 0.036 5. BD ( 3)Fe 1 - C 5 /330. BD*( 1)Fe 1 - C 6 2.17 0.59 0.036 5. BD ( 3)Fe 1 - C 5 /333. BD*( 3) C 2 - O 3 1.54 0.40 0.024 5. BD ( 3)Fe 1 - C 5 /335. BD*( 2) C 4 - O 7 3.70 0.27 0.031 5. BD ( 3)Fe 1 - C 5 /339. BD*( 2) C 6 - O 8 3.70 0.27 0.031 5. BD ( 3)Fe 1 - C 5 /343. BD*( 3) N 9 - N 10 89.48 0.25 0.136 6. BD ( 1)Fe 1 - C 6 / 94. RY*( 4) C 2 0.77 2.21 0.037 6. BD ( 1)Fe 1 - C 6 /146. RY*( 4) C 4 0.77 2.21 0.037 6. BD ( 1)Fe 1 - C 6 /196. RY*( 2) C 6 0.61 2.33 0.034 6. BD ( 1)Fe 1 - C 6 /247. RY*( 1) O 8 2.45 2.03 0.064 6. BD ( 1)Fe 1 - C 6 /325. BD*( 1)Fe 1 - C 2 0.87 1.06 0.027 6. BD ( 1)Fe 1 - C 6 /326. BD*( 1)Fe 1 - C 4 0.87 1.06 0.027 6. BD ( 1)Fe 1 - C 6 /328. BD*( 2)Fe 1 - C 5 6.56 0.81 0.065 6. BD ( 1)Fe 1 - C 6 /329. BD*( 3)Fe 1 - C 5 2.19 0.81 0.038 6. BD ( 1)Fe 1 - C 6 /330. BD*( 1)Fe 1 - C 6 0.81 1.06 0.026 6. BD ( 1)Fe 1 - C 6 /331. BD*( 1) C 2 - O 3 0.57 1.36 0.025 6. BD ( 1)Fe 1 - C 6 /332. BD*( 2) C 2 - O 3 1.45 0.75 0.029 6. BD ( 1)Fe 1 - C 6 /333. BD*( 3) C 2 - O 3 1.55 0.87 0.033 6. BD ( 1)Fe 1 - C 6 /334. BD*( 1) C 4 - O 7 0.57 1.36 0.025 6. BD ( 1)Fe 1 - C 6 /335. BD*( 2) C 4 - O 7 1.45 0.75 0.029 6. BD ( 1)Fe 1 - C 6 /336. BD*( 3) C 4 - O 7 1.55 0.87 0.033 6. BD ( 1)Fe 1 - C 6 /337. BD*( 1) C 5 - N 9 1.67 1.29 0.041 6. BD ( 1)Fe 1 - C 6 /338. BD*( 1) C 6 - O 8 0.94 1.36 0.032 6. BD ( 1)Fe 1 - C 6 /340. BD*( 3) C 6 - O 8 0.61 0.87 0.021 7. BD ( 1) C 2 - O 3 / 91. RY*( 1) C 2 1.09 2.12 0.043 7. BD ( 1) C 2 - O 3 /333. BD*( 3) C 2 - O 3 0.85 1.48 0.032 8. BD ( 2) C 2 - O 3 / 45. RY*( 1)Fe 1 1.06 1.60 0.037 9. BD ( 3) C 2 - O 3 /331. BD*( 1) C 2 - O 3 0.81 1.39 0.030 10. BD ( 1) C 4 - O 7 /143. RY*( 1) C 4 1.09 2.12 0.043 10. BD ( 1) C 4 - O 7 /336. BD*( 3) C 4 - O 7 0.85 1.48 0.032 11. BD ( 2) C 4 - O 7 / 46. RY*( 2)Fe 1 0.79 1.60 0.032 12. BD ( 3) C 4 - O 7 /334. BD*( 1) C 4 - O 7 0.81 1.39 0.030 13. BD ( 1) C 5 - N 9 / 50. RY*( 6)Fe 1 0.58 2.22 0.032 13. BD ( 1) C 5 - N 9 /301. RY*( 3) N 10 4.40 3.92 0.117 13. BD ( 1) C 5 - N 9 /327. BD*( 1)Fe 1 - C 5 1.38 1.55 0.041 13. BD ( 1) C 5 - N 9 /341. BD*( 1) N 9 - N 10 5.08 1.98 0.090 14. BD ( 1) C 6 - O 8 /195. RY*( 1) C 6 1.09 2.12 0.043 14. BD ( 1) C 6 - O 8 /340. BD*( 3) C 6 - O 8 0.85 1.48 0.032 15. BD ( 2) C 6 - O 8 / 46. RY*( 2)Fe 1 0.79 1.60 0.032 16. BD ( 3) C 6 - O 8 /338. BD*( 1) C 6 - O 8 0.81 1.39 0.030 17. BD ( 1) N 9 - N 10 /169. RY*( 1) C 5 0.70 3.33 0.043 17. BD ( 1) N 9 - N 10 /172. RY*( 4) C 5 1.52 3.00 0.060 17. BD ( 1) N 9 - N 10 /175. RY*( 7) C 5 0.97 3.07 0.049 17. BD ( 1) N 9 - N 10 /337. BD*( 1) C 5 - N 9 5.58 1.93 0.093 18. BD ( 2) N 9 - N 10 /170. RY*( 2) C 5 3.25 1.67 0.066 18. BD ( 2) N 9 - N 10 /173. RY*( 5) C 5 0.99 2.86 0.048 18. BD ( 2) N 9 - N 10 /328. BD*( 2)Fe 1 - C 5 8.77 0.65 0.068 18. BD ( 2) N 9 - N 10 /342. BD*( 2) N 9 - N 10 0.58 0.57 0.018 19. BD ( 3) N 9 - N 10 /171. RY*( 3) C 5 3.25 1.67 0.066 19. BD ( 3) N 9 - N 10 /174. RY*( 6) C 5 0.99 2.86 0.048 19. BD ( 3) N 9 - N 10 /329. BD*( 3)Fe 1 - C 5 8.77 0.65 0.068 19. BD ( 3) N 9 - N 10 /343. BD*( 3) N 9 - N 10 0.58 0.57 0.018 20. CR ( 1)Fe 1 /337. BD*( 1) C 5 - N 9 1.09 252.06 0.473 21. CR ( 2)Fe 1 /331. BD*( 1) C 2 - O 3 0.56 36.36 0.128 21. CR ( 2)Fe 1 /334. BD*( 1) C 4 - O 7 0.56 36.36 0.128 21. CR ( 2)Fe 1 /337. BD*( 1) C 5 - N 9 2.07 36.28 0.247 21. CR ( 2)Fe 1 /338. BD*( 1) C 6 - O 8 0.56 36.36 0.128 22. CR ( 3)Fe 1 / 91. RY*( 1) C 2 1.75 5.86 0.090 22. CR ( 3)Fe 1 /143. RY*( 1) C 4 1.75 5.86 0.090 22. CR ( 3)Fe 1 /172. RY*( 4) C 5 1.43 6.70 0.088 22. CR ( 3)Fe 1 /195. RY*( 1) C 6 1.75 5.86 0.090 22. CR ( 3)Fe 1 /327. BD*( 1)Fe 1 - C 5 0.95 5.51 0.065 22. CR ( 3)Fe 1 /331. BD*( 1) C 2 - O 3 6.08 5.70 0.167 22. CR ( 3)Fe 1 /333. BD*( 3) C 2 - O 3 0.68 5.22 0.054 22. CR ( 3)Fe 1 /334. BD*( 1) C 4 - O 7 6.08 5.70 0.167 22. CR ( 3)Fe 1 /336. BD*( 3) C 4 - O 7 0.68 5.22 0.054 22. CR ( 3)Fe 1 /337. BD*( 1) C 5 - N 9 20.92 5.63 0.308 22. CR ( 3)Fe 1 /338. BD*( 1) C 6 - O 8 6.08 5.70 0.167 22. CR ( 3)Fe 1 /340. BD*( 3) C 6 - O 8 0.68 5.22 0.054 24. CR ( 5)Fe 1 /332. BD*( 2) C 2 - O 3 0.58 2.54 0.035 24. CR ( 5)Fe 1 /334. BD*( 1) C 4 - O 7 1.23 3.15 0.056 24. CR ( 5)Fe 1 /338. BD*( 1) C 6 - O 8 1.23 3.15 0.056 26. CR ( 7)Fe 1 /331. BD*( 1) C 2 - O 3 1.64 3.15 0.065 28. CR ( 9)Fe 1 /327. BD*( 1)Fe 1 - C 5 1.78 2.97 0.065 28. CR ( 9)Fe 1 /333. BD*( 3) C 2 - O 3 0.59 2.67 0.036 28. CR ( 9)Fe 1 /336. BD*( 3) C 4 - O 7 0.59 2.67 0.036 28. CR ( 9)Fe 1 /337. BD*( 1) C 5 - N 9 4.19 3.08 0.102 28. CR ( 9)Fe 1 /340. BD*( 3) C 6 - O 8 0.59 2.67 0.036 29. CR ( 1) C 2 /120. RY*( 4) O 3 1.44 11.57 0.115 29. CR ( 1) C 2 /325. BD*( 1)Fe 1 - C 2 0.50 10.92 0.067 29. CR ( 1) C 2 /331. BD*( 1) C 2 - O 3 0.54 11.22 0.070 30. CR ( 1) O 3 / 91. RY*( 1) C 2 6.80 20.28 0.333 30. CR ( 1) O 3 /325. BD*( 1)Fe 1 - C 2 0.73 19.82 0.108 31. CR ( 1) C 4 /224. RY*( 4) O 7 1.44 11.57 0.115 31. CR ( 1) C 4 /326. BD*( 1)Fe 1 - C 4 0.50 10.92 0.067 31. CR ( 1) C 4 /334. BD*( 1) C 4 - O 7 0.54 11.22 0.070 32. CR ( 1) C 5 / 47. RY*( 3)Fe 1 0.78 11.51 0.084 32. CR ( 1) C 5 /273. RY*( 1) N 9 1.59 11.44 0.121 32. CR ( 1) C 5 /327. BD*( 1)Fe 1 - C 5 2.43 10.88 0.145 32. CR ( 1) C 5 /337. BD*( 1) C 5 - N 9 1.02 11.00 0.095 32. CR ( 1) C 5 /341. BD*( 1) N 9 - N 10 5.65 11.31 0.226 33. CR ( 1) C 6 /250. RY*( 4) O 8 1.44 11.57 0.115 33. CR ( 1) C 6 /330. BD*( 1)Fe 1 - C 6 0.50 10.92 0.067 33. CR ( 1) C 6 /338. BD*( 1) C 6 - O 8 0.54 11.22 0.070 34. CR ( 1) O 7 /143. RY*( 1) C 4 6.80 20.28 0.333 34. CR ( 1) O 7 /326. BD*( 1)Fe 1 - C 4 0.73 19.82 0.108 35. CR ( 1) O 8 /195. RY*( 1) C 6 6.80 20.28 0.333 35. CR ( 1) O 8 /330. BD*( 1)Fe 1 - C 6 0.73 19.82 0.108 36. CR ( 1) N 9 /172. RY*( 4) C 5 1.55 16.37 0.142 36. CR ( 1) N 9 /301. RY*( 3) N 10 1.02 17.54 0.119 36. CR ( 1) N 9 /302. RY*( 4) N 10 1.64 15.89 0.144 36. CR ( 1) N 9 /327. BD*( 1)Fe 1 - C 5 0.91 15.18 0.105 37. CR ( 1) N 10 /273. RY*( 1) N 9 4.41 15.63 0.235 37. CR ( 1) N 10 /337. BD*( 1) C 5 - N 9 5.80 15.19 0.268 38. LP ( 1)Fe 1 / 93. RY*( 3) C 2 2.81 1.37 0.057 38. LP ( 1)Fe 1 /144. RY*( 2) C 4 1.37 2.02 0.048 38. LP ( 1)Fe 1 /145. RY*( 3) C 4 0.70 1.37 0.028 38. LP ( 1)Fe 1 /170. RY*( 2) C 5 1.76 1.51 0.047 38. LP ( 1)Fe 1 /173. RY*( 5) C 5 0.92 2.70 0.045 38. LP ( 1)Fe 1 /196. RY*( 2) C 6 1.37 2.02 0.048 38. LP ( 1)Fe 1 /197. RY*( 3) C 6 0.70 1.37 0.028 38. LP ( 1)Fe 1 /332. BD*( 2) C 2 - O 3 12.37 0.43 0.066 38. LP ( 1)Fe 1 /335. BD*( 2) C 4 - O 7 3.09 0.43 0.033 38. LP ( 1)Fe 1 /336. BD*( 3) C 4 - O 7 1.17 0.56 0.023 38. LP ( 1)Fe 1 /339. BD*( 2) C 6 - O 8 3.09 0.43 0.033 38. LP ( 1)Fe 1 /340. BD*( 3) C 6 - O 8 1.17 0.56 0.023 39. LP ( 2)Fe 1 / 92. RY*( 2) C 2 1.82 2.02 0.055 39. LP ( 2)Fe 1 /145. RY*( 3) C 4 2.11 1.37 0.049 39. LP ( 2)Fe 1 /171. RY*( 3) C 5 1.76 1.51 0.047 39. LP ( 2)Fe 1 /174. RY*( 6) C 5 0.92 2.70 0.045 39. LP ( 2)Fe 1 /197. RY*( 3) C 6 2.11 1.37 0.049 39. LP ( 2)Fe 1 /333. BD*( 3) C 2 - O 3 1.56 0.56 0.027 39. LP ( 2)Fe 1 /335. BD*( 2) C 4 - O 7 9.28 0.43 0.057 39. LP ( 2)Fe 1 /339. BD*( 2) C 6 - O 8 9.28 0.43 0.057 40. LP ( 3)Fe 1 /169. RY*( 1) C 5 10.70 2.38 0.148 40. LP ( 3)Fe 1 /175. RY*( 7) C 5 0.75 2.12 0.037 40. LP ( 3)Fe 1 /327. BD*( 1)Fe 1 - C 5 2.37 0.86 0.042 40. LP ( 3)Fe 1 /331. BD*( 1) C 2 - O 3 1.02 1.05 0.030 40. LP ( 3)Fe 1 /333. BD*( 3) C 2 - O 3 6.26 0.57 0.054 40. LP ( 3)Fe 1 /334. BD*( 1) C 4 - O 7 1.02 1.05 0.030 40. LP ( 3)Fe 1 /336. BD*( 3) C 4 - O 7 6.26 0.57 0.054 40. LP ( 3)Fe 1 /337. BD*( 1) C 5 - N 9 2.92 0.98 0.049 40. LP ( 3)Fe 1 /338. BD*( 1) C 6 - O 8 1.02 1.05 0.030 40. LP ( 3)Fe 1 /340. BD*( 3) C 6 - O 8 6.26 0.57 0.054 41. LP ( 1) O 3 / 91. RY*( 1) C 2 16.86 1.72 0.152 41. LP ( 1) O 3 /121. RY*( 5) O 3 0.56 4.55 0.045 41. LP ( 1) O 3 /325. BD*( 1)Fe 1 - C 2 3.39 1.26 0.059 42. LP ( 1) O 7 /143. RY*( 1) C 4 16.86 1.72 0.152 42. LP ( 1) O 7 /225. RY*( 5) O 7 0.56 4.55 0.045 42. LP ( 1) O 7 /326. BD*( 1)Fe 1 - C 4 3.39 1.26 0.059 43. LP ( 1) O 8 /195. RY*( 1) C 6 16.86 1.72 0.152 43. LP ( 1) O 8 /251. RY*( 5) O 8 0.56 4.55 0.045 43. LP ( 1) O 8 /330. BD*( 1)Fe 1 - C 6 3.39 1.26 0.059 44. LP ( 1) N 10 /176. RY*( 8) C 5 0.56 2.29 0.032 44. LP ( 1) N 10 /273. RY*( 1) N 9 12.44 1.74 0.132 44. LP ( 1) N 10 /276. RY*( 4) N 9 0.58 2.98 0.037 44. LP ( 1) N 10 /281. RY*( 9) N 9 0.81 4.26 0.053 44. LP ( 1) N 10 /337. BD*( 1) C 5 - N 9 20.67 1.30 0.147 342. BD*( 2) N 9 - N 10 /278. RY*( 6) N 9 0.52 1.81 0.067 342. BD*( 2) N 9 - N 10 /285. RY*( 13) N 9 0.52 4.07 0.101 342. BD*( 2) N 9 - N 10 /299. RY*( 1) N 10 5.03 0.79 0.137 342. BD*( 2) N 9 - N 10 /310. RY*( 12) N 10 0.72 1.72 0.077 342. BD*( 2) N 9 - N 10 /328. BD*( 2)Fe 1 - C 5 28.46 0.09 0.100 343. BD*( 3) N 9 - N 10 /279. RY*( 7) N 9 0.52 1.81 0.067 343. BD*( 3) N 9 - N 10 /300. RY*( 2) N 10 5.03 0.79 0.137 343. BD*( 3) N 9 - N 10 /312. RY*( 14) N 10 0.72 1.72 0.077 343. BD*( 3) N 9 - N 10 /329. BD*( 3)Fe 1 - C 5 28.46 0.09 0.100 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4N2O3Fe) 1. BD ( 1)Fe 1 - C 2 1.95084 -0.68773 329(g),117(v),337(v),336(v) 340(v),335(v),339(v),331(g) 326(g),330(g),325(g),146(v) 198(v),92(g),333(g),334(v) 338(v) 2. BD ( 1)Fe 1 - C 4 1.95084 -0.68773 328(g),221(v),329(g),337(v) 333(v),340(v),332(v),339(v) 334(g),325(g),330(g),326(g) 94(v),198(v),144(g),336(g) 331(v),338(v) 3. BD ( 1)Fe 1 - C 5 1.90460 -0.62607 341(v),337(g),276(v),331(v) 334(v),338(v),273(v),333(v) 336(v),340(v) 4. BD ( 2)Fe 1 - C 5 1.58557 -0.21411 342(v),326(g),330(g),332(v) 274(v),144(v),196(v),49(g) 335(v),339(v),336(v),340(v) 45(g),170(g),143(v),195(v) 181(g),93(v) 5. BD ( 3)Fe 1 - C 5 1.58557 -0.21411 343(v),325(g),335(v),339(v) 326(g),330(g),275(v),92(v) 333(v),48(g),91(v),46(g) 171(g),186(g) 6. BD ( 1)Fe 1 - C 6 1.95084 -0.68773 328(g),247(v),329(g),337(v) 333(v),336(v),332(v),335(v) 338(g),325(g),326(g),330(g) 94(v),146(v),196(g),340(g) 331(v),334(v) 7. BD ( 1) C 2 - O 3 1.99806 -1.29001 91(g),333(g) 8. BD ( 2) C 2 - O 3 1.99798 -0.57637 45(v) 9. BD ( 3) C 2 - O 3 1.99694 -0.72327 331(g) 10. BD ( 1) C 4 - O 7 1.99806 -1.29001 143(g),336(g) 11. BD ( 2) C 4 - O 7 1.99798 -0.57637 46(v) 12. BD ( 3) C 4 - O 7 1.99694 -0.72327 334(g) 13. BD ( 1) C 5 - N 9 1.99208 -1.07603 341(g),301(v),327(g),50(v) 14. BD ( 1) C 6 - O 8 1.99806 -1.29001 195(g),340(g) 15. BD ( 2) C 6 - O 8 1.99798 -0.57637 46(v) 16. BD ( 3) C 6 - O 8 1.99694 -0.72327 338(g) 17. BD ( 1) N 9 - N 10 1.99603 -1.33047 337(g),172(v),175(v),169(v) 18. BD ( 2) N 9 - N 10 1.97072 -0.53308 328(v),170(v),173(v),342(g) 19. BD ( 3) N 9 - N 10 1.97072 -0.53308 329(v),171(v),174(v),343(g) 20. CR ( 1)Fe 1 2.00000 -251.45936 337(v) 21. CR ( 2)Fe 1 1.99999 -35.68638 337(v),331(v),334(v),338(v) 22. CR ( 3)Fe 1 1.98692 -5.02877 337(v),331(v),334(v),338(v) 91(v),143(v),195(v),172(v) 327(g),333(v),336(v),340(v) 23. CR ( 4)Fe 1 2.00000 -26.45259 24. CR ( 5)Fe 1 1.99560 -2.48429 334(v),338(v),332(v) 25. CR ( 6)Fe 1 2.00000 -26.45259 26. CR ( 7)Fe 1 1.99560 -2.48429 331(v) 27. CR ( 8)Fe 1 2.00000 -26.46253 28. CR ( 9)Fe 1 1.99436 -2.48677 337(v),327(g),333(v),336(v) 340(v) 29. CR ( 1) C 2 1.99932 -10.54470 120(v),331(g),325(g) 30. CR ( 1) O 3 1.99975 -19.44364 91(v),325(v) 31. CR ( 1) C 4 1.99932 -10.54470 224(v),334(g),326(g) 32. CR ( 1) C 5 1.99859 -10.40107 341(v),327(g),273(v),337(g) 47(v) 33. CR ( 1) C 6 1.99932 -10.54470 250(v),338(g),330(g) 34. CR ( 1) O 7 1.99975 -19.44364 143(v),326(v) 35. CR ( 1) O 8 1.99975 -19.44364 195(v),330(v) 36. CR ( 1) N 9 1.99946 -14.69744 302(v),172(v),301(v),327(v) 37. CR ( 1) N 10 1.99967 -14.59478 337(v),273(v) 38. LP ( 1)Fe 1 1.91118 -0.37678 332(v),335(v),339(v),93(v) 170(v),144(v),196(v),336(v) 340(v),173(v),145(v),197(v) 39. LP ( 2)Fe 1 1.91118 -0.37678 335(v),339(v),145(v),197(v) 92(v),171(v),333(v),174(v) 40. LP ( 3)Fe 1 1.83927 -0.37922 169(v),333(v),336(v),340(v) 337(v),327(g),331(v),334(v) 338(v),175(v) 41. LP ( 1) O 3 1.97991 -0.88578 91(v),325(v),121(g) 42. LP ( 1) O 7 1.97991 -0.88578 143(v),326(v),225(g) 43. LP ( 1) O 8 1.97991 -0.88578 195(v),330(v),251(g) 44. LP ( 1) N 10 1.97003 -0.70207 337(v),273(v),281(v),276(v) 176(r) 45. RY*( 1)Fe 1 0.00228 1.01953 46. RY*( 2)Fe 1 0.00228 1.01953 47. RY*( 3)Fe 1 0.00146 1.10597 48. RY*( 4)Fe 1 0.00072 0.85070 49. RY*( 5)Fe 1 0.00072 0.85070 50. RY*( 6)Fe 1 0.00046 1.14161 51. RY*( 7)Fe 1 0.00017 2.39819 52. RY*( 8)Fe 1 0.00010 1.57089 53. RY*( 9)Fe 1 0.00010 1.57089 54. RY*( 10)Fe 1 0.00006 2.58597 55. RY*( 11)Fe 1 0.00004 1.55380 56. RY*( 12)Fe 1 0.00002 2.58522 57. RY*( 13)Fe 1 0.00003 2.74166 58. RY*( 14)Fe 1 0.00002 2.58666 59. RY*( 15)Fe 1 0.00002 2.69707 60. RY*( 16)Fe 1 0.00002 2.69562 61. RY*( 17)Fe 1 0.00000 2.32765 62. RY*( 18)Fe 1 0.00000 2.35535 63. RY*( 19)Fe 1 0.00000 2.44720 64. RY*( 20)Fe 1 0.00000 2.38768 65. RY*( 21)Fe 1 0.00001 3.53866 66. RY*( 22)Fe 1 0.00000 3.06099 67. RY*( 23)Fe 1 0.00000 2.93871 68. RY*( 24)Fe 1 0.00000 2.28999 69. RY*( 25)Fe 1 0.00000 9.02339 70. RY*( 26)Fe 1 0.00000 2.73189 71. RY*( 27)Fe 1 0.00000 9.16330 72. RY*( 28)Fe 1 0.00000 2.71815 73. RY*( 29)Fe 1 0.00000 9.16657 74. RY*( 30)Fe 1 0.00000 2.48815 75. RY*( 31)Fe 1 0.00000 9.40851 76. RY*( 32)Fe 1 0.00000 2.93440 77. RY*( 33)Fe 1 0.00000 9.42270 78. RY*( 34)Fe 1 0.00000 2.66716 79. RY*( 35)Fe 1 0.00000 9.41696 80. RY*( 36)Fe 1 0.00000 2.75186 81. RY*( 37)Fe 1 0.00000 9.36097 82. RY*( 38)Fe 1 0.00000 8.51133 83. RY*( 39)Fe 1 0.00000 8.62398 84. RY*( 40)Fe 1 0.00000 8.62405 85. RY*( 41)Fe 1 0.00000 8.58328 86. RY*( 42)Fe 1 0.00000 8.58343 87. RY*( 43)Fe 1 0.00000 8.58996 88. RY*( 44)Fe 1 0.00000 8.55792 89. RY*( 45)Fe 1 0.00000 8.60782 90. RY*( 46)Fe 1 0.00000 8.60781 91. RY*( 1) C 2 0.01678 0.83298 92. RY*( 2) C 2 0.00367 1.64441 93. RY*( 3) C 2 0.00296 0.99324 94. RY*( 4) C 2 0.00148 1.52687 95. RY*( 5) C 2 0.00086 2.77595 96. RY*( 6) C 2 0.00078 2.66578 97. RY*( 7) C 2 0.00010 1.24605 98. RY*( 8) C 2 0.00008 1.16105 99. RY*( 9) C 2 0.00007 3.13426 100. RY*( 10) C 2 0.00004 1.44640 101. RY*( 11) C 2 0.00002 0.87433 102. RY*( 12) C 2 0.00000 19.74436 103. RY*( 13) C 2 0.00000 2.72109 104. RY*( 14) C 2 0.00001 1.38960 105. RY*( 15) C 2 0.00000 2.61580 106. RY*( 16) C 2 0.00000 2.88178 107. RY*( 17) C 2 0.00001 3.26092 108. RY*( 18) C 2 0.00001 2.22684 109. RY*( 19) C 2 0.00001 2.57827 110. RY*( 20) C 2 0.00000 3.12219 111. RY*( 21) C 2 0.00000 2.80304 112. RY*( 22) C 2 0.00000 3.67670 113. RY*( 23) C 2 0.00000 3.43691 114. RY*( 24) C 2 0.00000 3.32074 115. RY*( 25) C 2 0.00000 3.45263 116. RY*( 26) C 2 0.00000 3.38007 117. RY*( 1) O 3 0.00128 1.34017 118. RY*( 2) O 3 0.00095 0.87152 119. RY*( 3) O 3 0.00079 0.92434 120. RY*( 4) O 3 0.00022 1.02839 121. RY*( 5) O 3 0.00004 3.66556 122. RY*( 6) O 3 0.00001 1.63889 123. RY*( 7) O 3 0.00001 3.19267 124. RY*( 8) O 3 0.00000 2.69793 125. RY*( 9) O 3 0.00000 2.88409 126. RY*( 10) O 3 0.00000 41.19165 127. RY*( 11) O 3 0.00000 6.19404 128. RY*( 12) O 3 0.00001 1.51777 129. RY*( 13) O 3 0.00000 6.12103 130. RY*( 14) O 3 0.00000 3.94676 131. RY*( 15) O 3 0.00000 6.36296 132. RY*( 16) O 3 0.00001 1.70219 133. RY*( 17) O 3 0.00000 6.35676 134. RY*( 18) O 3 0.00001 1.86094 135. RY*( 19) O 3 0.00000 6.18219 136. RY*( 20) O 3 0.00000 5.39753 137. RY*( 21) O 3 0.00000 5.16350 138. RY*( 22) O 3 0.00000 5.59563 139. RY*( 23) O 3 0.00000 5.62505 140. RY*( 24) O 3 0.00000 5.40710 141. RY*( 25) O 3 0.00000 5.49969 142. RY*( 26) O 3 0.00000 5.59652 143. RY*( 1) C 4 0.01678 0.83298 144. RY*( 2) C 4 0.00367 1.64441 145. RY*( 3) C 4 0.00296 0.99324 146. RY*( 4) C 4 0.00148 1.52687 147. RY*( 5) C 4 0.00086 2.77595 148. RY*( 6) C 4 0.00078 2.66578 149. RY*( 7) C 4 0.00010 1.24605 150. RY*( 8) C 4 0.00007 2.57188 151. RY*( 9) C 4 0.00008 1.72342 152. RY*( 10) C 4 0.00004 1.44640 153. RY*( 11) C 4 0.00002 1.47438 154. RY*( 12) C 4 0.00001 1.18331 155. RY*( 13) C 4 0.00002 0.98688 156. RY*( 14) C 4 0.00000 19.69609 157. RY*( 15) C 4 0.00000 3.07919 158. RY*( 16) C 4 0.00001 3.00517 159. RY*( 17) C 4 0.00001 2.65610 160. RY*( 18) C 4 0.00000 3.39316 161. RY*( 19) C 4 0.00000 2.91491 162. RY*( 20) C 4 0.00000 3.13558 163. RY*( 21) C 4 0.00000 3.45946 164. RY*( 22) C 4 0.00000 2.99749 165. RY*( 23) C 4 0.00000 3.31956 166. RY*( 24) C 4 0.00000 3.31928 167. RY*( 25) C 4 0.00000 3.47169 168. RY*( 26) C 4 0.00000 3.39301 169. RY*( 1) C 5 0.00855 1.99660 170. RY*( 2) C 5 0.00464 1.13342 171. RY*( 3) C 5 0.00464 1.13342 172. RY*( 4) C 5 0.00192 1.67157 173. RY*( 5) C 5 0.00125 2.32748 174. RY*( 6) C 5 0.00125 2.32748 175. RY*( 7) C 5 0.00078 1.74158 176. RY*( 8) C 5 0.00008 1.59017 177. RY*( 9) C 5 0.00006 1.69279 178. RY*( 10) C 5 0.00006 1.69279 179. RY*( 11) C 5 0.00007 3.61901 180. RY*( 12) C 5 0.00002 1.51705 181. RY*( 13) C 5 0.00001 2.37649 182. RY*( 14) C 5 0.00001 1.10094 183. RY*( 15) C 5 0.00001 1.27679 184. RY*( 16) C 5 0.00000 2.36953 185. RY*( 17) C 5 0.00000 2.65155 186. RY*( 18) C 5 0.00001 2.18457 187. RY*( 19) C 5 0.00000 21.46088 188. RY*( 20) C 5 0.00001 3.95162 189. RY*( 21) C 5 0.00000 3.62603 190. RY*( 22) C 5 0.00000 3.61909 191. RY*( 23) C 5 0.00000 2.80526 192. RY*( 24) C 5 0.00000 2.71257 193. RY*( 25) C 5 0.00000 2.72285 194. RY*( 26) C 5 0.00000 2.72456 195. RY*( 1) C 6 0.01678 0.83298 196. RY*( 2) C 6 0.00367 1.64441 197. RY*( 3) C 6 0.00296 0.99324 198. RY*( 4) C 6 0.00148 1.52687 199. RY*( 5) C 6 0.00086 2.77595 200. RY*( 6) C 6 0.00078 2.66578 201. RY*( 7) C 6 0.00010 1.24605 202. RY*( 8) C 6 0.00007 2.57188 203. RY*( 9) C 6 0.00008 1.72342 204. RY*( 10) C 6 0.00004 1.44640 205. RY*( 11) C 6 0.00002 1.47438 206. RY*( 12) C 6 0.00001 1.18331 207. RY*( 13) C 6 0.00002 0.98688 208. RY*( 14) C 6 0.00000 19.69609 209. RY*( 15) C 6 0.00000 3.07919 210. RY*( 16) C 6 0.00001 3.00517 211. RY*( 17) C 6 0.00001 2.65610 212. RY*( 18) C 6 0.00000 3.39316 213. RY*( 19) C 6 0.00000 2.91491 214. RY*( 20) C 6 0.00000 3.13558 215. RY*( 21) C 6 0.00000 3.45946 216. RY*( 22) C 6 0.00000 2.99749 217. RY*( 23) C 6 0.00000 3.31956 218. RY*( 24) C 6 0.00000 3.31928 219. RY*( 25) C 6 0.00000 3.47169 220. RY*( 26) C 6 0.00000 3.39301 221. RY*( 1) O 7 0.00128 1.34017 222. RY*( 2) O 7 0.00095 0.87152 223. RY*( 3) O 7 0.00079 0.92434 224. RY*( 4) O 7 0.00022 1.02839 225. RY*( 5) O 7 0.00004 3.66556 226. RY*( 6) O 7 0.00000 41.17760 227. RY*( 7) O 7 0.00000 2.80191 228. RY*( 8) O 7 0.00000 3.06536 229. RY*( 9) O 7 0.00000 2.88662 230. RY*( 10) O 7 0.00001 1.87754 231. RY*( 11) O 7 0.00000 6.31153 232. RY*( 12) O 7 0.00001 3.51742 233. RY*( 13) O 7 0.00000 6.30357 234. RY*( 14) O 7 0.00001 1.80437 235. RY*( 15) O 7 0.00000 6.18170 236. RY*( 16) O 7 0.00001 1.65018 237. RY*( 17) O 7 0.00000 6.22796 238. RY*( 18) O 7 0.00001 1.85521 239. RY*( 19) O 7 0.00000 6.18213 240. RY*( 20) O 7 0.00000 5.39729 241. RY*( 21) O 7 0.00000 5.48762 242. RY*( 22) O 7 0.00000 5.27144 243. RY*( 23) O 7 0.00000 5.46399 244. RY*( 24) O 7 0.00000 5.57069 245. RY*( 25) O 7 0.00000 5.50516 246. RY*( 26) O 7 0.00000 5.59560 247. RY*( 1) O 8 0.00128 1.34017 248. RY*( 2) O 8 0.00095 0.87152 249. RY*( 3) O 8 0.00079 0.92434 250. RY*( 4) O 8 0.00022 1.02839 251. RY*( 5) O 8 0.00004 3.66556 252. RY*( 6) O 8 0.00000 41.17760 253. RY*( 7) O 8 0.00000 2.80191 254. RY*( 8) O 8 0.00000 3.06536 255. RY*( 9) O 8 0.00000 2.88662 256. RY*( 10) O 8 0.00001 1.87754 257. RY*( 11) O 8 0.00000 6.31153 258. RY*( 12) O 8 0.00001 3.51742 259. RY*( 13) O 8 0.00000 6.30357 260. RY*( 14) O 8 0.00001 1.80437 261. RY*( 15) O 8 0.00000 6.18170 262. RY*( 16) O 8 0.00001 1.65018 263. RY*( 17) O 8 0.00000 6.22796 264. RY*( 18) O 8 0.00001 1.85521 265. RY*( 19) O 8 0.00000 6.18213 266. RY*( 20) O 8 0.00000 5.39729 267. RY*( 21) O 8 0.00000 5.48762 268. RY*( 22) O 8 0.00000 5.27144 269. RY*( 23) O 8 0.00000 5.46399 270. RY*( 24) O 8 0.00000 5.57069 271. RY*( 25) O 8 0.00000 5.50516 272. RY*( 26) O 8 0.00000 5.59560 273. RY*( 1) N 9 0.01220 1.03748 274. RY*( 2) N 9 0.00244 2.47453 275. RY*( 3) N 9 0.00244 2.47453 276. RY*( 4) N 9 0.00081 2.27370 277. RY*( 5) N 9 0.00007 2.89806 278. RY*( 6) N 9 0.00003 1.84192 279. RY*( 7) N 9 0.00003 1.84192 280. RY*( 8) N 9 0.00002 2.33630 281. RY*( 9) N 9 0.00001 3.55932 282. RY*( 10) N 9 0.00000 3.68237 283. RY*( 11) N 9 0.00000 2.18506 284. RY*( 12) N 9 0.00000 31.40150 285. RY*( 13) N 9 0.00000 4.10142 286. RY*( 14) N 9 0.00001 2.40789 287. RY*( 15) N 9 0.00000 4.04040 288. RY*( 16) N 9 0.00000 3.68234 289. RY*( 17) N 9 0.00000 2.18502 290. RY*( 18) N 9 0.00001 2.32510 291. RY*( 19) N 9 0.00000 5.88598 292. RY*( 20) N 9 0.00001 5.94545 293. RY*( 21) N 9 0.00000 5.12869 294. RY*( 22) N 9 0.00000 5.10699 295. RY*( 23) N 9 0.00000 4.32514 296. RY*( 24) N 9 0.00000 4.32514 297. RY*( 25) N 9 0.00000 3.82438 298. RY*( 26) N 9 0.00000 3.82438 299. RY*( 1) N 10 0.00582 0.82127 300. RY*( 2) N 10 0.00582 0.82127 301. RY*( 3) N 10 0.00232 2.84412 302. RY*( 4) N 10 0.00024 1.19636 303. RY*( 5) N 10 0.00003 2.03052 304. RY*( 6) N 10 0.00000 30.74564 305. RY*( 7) N 10 0.00000 1.89086 306. RY*( 8) N 10 0.00001 1.63430 307. RY*( 9) N 10 0.00001 2.53623 308. RY*( 10) N 10 0.00000 1.41257 309. RY*( 11) N 10 0.00000 4.08830 310. RY*( 12) N 10 0.00000 1.75722 311. RY*( 13) N 10 0.00000 4.29925 312. RY*( 14) N 10 0.00000 1.75722 313. RY*( 15) N 10 0.00000 4.29925 314. RY*( 16) N 10 0.00000 1.41257 315. RY*( 17) N 10 0.00000 4.08830 316. RY*( 18) N 10 0.00000 1.89086 317. RY*( 19) N 10 0.00000 4.59717 318. RY*( 20) N 10 0.00000 5.24908 319. RY*( 21) N 10 0.00000 4.69172 320. RY*( 22) N 10 0.00000 4.69172 321. RY*( 23) N 10 0.00000 4.15940 322. RY*( 24) N 10 0.00000 4.15940 323. RY*( 25) N 10 0.00000 3.87496 324. RY*( 26) N 10 0.00000 3.87496 325. BD*( 1)Fe 1 - C 2 0.02970 0.37466 326. BD*( 1)Fe 1 - C 4 0.02970 0.37466 327. BD*( 1)Fe 1 - C 5 0.00360 0.47869 328. BD*( 2)Fe 1 - C 5 0.06328 0.12034 329. BD*( 3)Fe 1 - C 5 0.06328 0.12034 330. BD*( 1)Fe 1 - C 6 0.02970 0.37466 331. BD*( 1) C 2 - O 3 0.02446 0.67064 332. BD*( 2) C 2 - O 3 0.07517 0.05775 333. BD*( 3) C 2 - O 3 0.07690 0.18684 334. BD*( 1) C 4 - O 7 0.02446 0.67064 335. BD*( 2) C 4 - O 7 0.07517 0.05775 336. BD*( 3) C 4 - O 7 0.07690 0.18684 337. BD*( 1) C 5 - N 9 0.03970 0.59767 338. BD*( 1) C 6 - O 8 0.02446 0.67064 339. BD*( 2) C 6 - O 8 0.07517 0.05775 340. BD*( 3) C 6 - O 8 0.07690 0.18684 341. BD*( 1) N 9 - N 10 0.01667 0.90513 342. BD*( 2) N 9 - N 10 0.33218 0.03335 328(v),299(g),310(g),285(g) 278(g) 343. BD*( 3) N 9 - N 10 0.33218 0.03335 329(v),300(g),312(g),279(g) ------------------------------- Total Lewis 86.37548 ( 98.1540%) Valence non-Lewis 1.46957 ( 1.6700%) Rydberg non-Lewis 0.15496 ( 0.1761%) ------------------------------- Total unit 1 88.00000 (100.0000%) Charge unit 1 0.00000 Sorting of NBOs: 20 21 27 25 23 35 30 34 36 37 Sorting of NBOs: 31 33 29 32 22 28 24 26 17 10 Sorting of NBOs: 7 14 13 43 41 42 16 9 12 44 Sorting of NBOs: 6 1 2 3 15 11 8 18 19 40 Sorting of NBOs: 38 39 5 4 343 342 332 339 335 328 Sorting of NBOs: 329 336 333 340 326 330 325 327 337 338 Sorting of NBOs: 331 334 299 300 143 195 91 49 48 118 Sorting of NBOs: 248 222 101 341 119 249 223 155 207 145 Sorting of NBOs: 197 93 46 45 224 250 120 273 182 47 Sorting of NBOs: 170 171 50 98 154 206 302 201 149 97 Sorting of NBOs: 183 247 117 221 104 314 308 204 152 100 Sorting of NBOs: 153 205 180 128 94 146 198 55 52 53 Sorting of NBOs: 176 306 122 144 196 92 262 236 172 178 Sorting of NBOs: 177 132 151 203 175 310 312 234 260 279 Sorting of NBOs: 278 238 264 134 230 256 305 316 169 303 Sorting of NBOs: 186 289 283 108 276 68 290 173 174 61 Sorting of NBOs: 280 62 184 181 64 51 286 63 275 274 Sorting of NBOs: 74 307 150 202 109 56 54 58 105 185 Sorting of NBOs: 211 159 200 148 96 78 60 59 124 192 Sorting of NBOs: 72 103 193 194 70 57 80 147 95 199 Sorting of NBOs: 227 253 111 191 301 106 125 229 255 277 Sorting of NBOs: 161 213 76 67 164 216 210 158 66 254 Sorting of NBOs: 228 157 209 110 99 214 162 123 107 218 Sorting of NBOs: 166 217 165 114 116 220 168 160 212 113 Sorting of NBOs: 115 163 215 219 167 232 258 65 281 179 Sorting of NBOs: 190 189 251 225 121 112 288 282 298 297 Sorting of NBOs: 323 324 130 188 287 315 309 285 322 321 Sorting of NBOs: 313 311 295 296 317 319 320 294 293 137 Sorting of NBOs: 318 268 242 240 266 136 140 269 243 241 Sorting of NBOs: 267 141 245 271 270 244 272 246 138 142 Sorting of NBOs: 139 291 292 129 235 261 239 265 135 127 Sorting of NBOs: 263 237 259 233 257 231 133 131 82 88 Sorting of NBOs: 85 86 87 90 89 83 84 69 71 73 Sorting of NBOs: 81 75 79 77 208 156 102 187 304 284 Sorting of NBOs: 252 226 126 Reordering of NBOs for storage: 20 21 27 25 23 35 30 34 36 37 Reordering of NBOs for storage: 31 33 29 32 22 28 24 26 17 10 Reordering of NBOs for storage: 7 14 13 43 41 42 16 9 12 44 Reordering of NBOs for storage: 6 1 2 3 15 11 8 18 19 40 Reordering of NBOs for storage: 38 39 5 4 343 342 332 339 335 328 Reordering of NBOs for storage: 329 336 333 340 326 330 325 327 337 338 Reordering of NBOs for storage: 331 334 341 299 300 143 195 91 49 48 Reordering of NBOs for storage: 118 248 222 101 119 249 223 155 207 145 Reordering of NBOs for storage: 197 93 46 45 224 250 120 273 182 47 Reordering of NBOs for storage: 170 171 50 98 154 206 302 201 149 97 Reordering of NBOs for storage: 183 247 117 221 104 314 308 204 152 100 Reordering of NBOs for storage: 153 205 180 128 94 146 198 55 52 53 Reordering of NBOs for storage: 176 306 122 144 196 92 262 236 172 178 Reordering of NBOs for storage: 177 132 151 203 175 310 312 234 260 279 Reordering of NBOs for storage: 278 238 264 134 230 256 305 316 169 303 Reordering of NBOs for storage: 186 289 283 108 276 68 290 173 174 61 Reordering of NBOs for storage: 280 62 184 181 64 51 286 63 275 274 Reordering of NBOs for storage: 74 307 150 202 109 56 54 58 105 185 Reordering of NBOs for storage: 211 159 200 148 96 78 60 59 124 192 Reordering of NBOs for storage: 72 103 193 194 70 57 80 147 95 199 Reordering of NBOs for storage: 227 253 111 191 301 106 125 229 255 277 Reordering of NBOs for storage: 161 213 76 67 164 216 210 158 66 254 Reordering of NBOs for storage: 228 157 209 110 99 214 162 123 107 218 Reordering of NBOs for storage: 166 217 165 114 116 220 168 160 212 113 Reordering of NBOs for storage: 115 163 215 219 167 232 258 65 281 179 Reordering of NBOs for storage: 190 189 251 225 121 112 288 282 298 297 Reordering of NBOs for storage: 323 324 130 188 287 315 309 285 322 321 Reordering of NBOs for storage: 313 311 295 296 317 319 320 294 293 137 Reordering of NBOs for storage: 318 268 242 240 266 136 140 269 243 241 Reordering of NBOs for storage: 267 141 245 271 270 244 272 246 138 142 Reordering of NBOs for storage: 139 291 292 129 235 261 239 265 135 127 Reordering of NBOs for storage: 263 237 259 233 257 231 133 131 82 88 Reordering of NBOs for storage: 85 86 87 90 89 83 84 69 71 73 Reordering of NBOs for storage: 81 75 79 77 208 156 102 187 304 284 Reordering of NBOs for storage: 252 226 126 Labels of output orbitals: CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR BD BD Labels of output orbitals: BD BD BD LP LP LP BD BD BD LP BD BD BD BD BD BD BD BD BD LP Labels of output orbitals: LP LP BD BD BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* Labels of output orbitals: BD* BD* BD* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* GSVD: LWork= -2288 too small for GESVD, short by 10340 words or 10340 for optimal perf. GSVD: LWork= -91793 too small for GESVD, short by 451490 words or 451490 for optimal perf. Unable to Open any file for archive entry. 1\1\GINC-CX1-141-14-4\FOpt\RM062X\def2TZVPP\C4Fe1N2O3\RZEPA\24-Nov-202 0\0\\# opt freq pop=savenbos def2tzvpp m062x\\FUZHUD\\0,1\Fe,0.,-0.000 0000009,-0.0162323757\C,0.0000000028,1.6119555583,-0.9637471862\O,0.00 00000045,2.6187124526,-1.465333593\C,1.3959944626,-0.8059777829,-0.963 7471862\C,0.,-0.0000000009,1.7036478936\C,-1.3959944654,-0.8059777781, -0.9637471862\O,2.2678715077,-1.3093562316,-1.465333593\O,-2.267871512 2,-1.3093562238,-1.465333593\N,0.,-0.0000000009,2.9920003967\N,0.,-0.0 000000009,4.1157009499\\Version=ES64L-G16RevC.01\State=1-A1\HF=-1751.1 295378\RMSD=8.913e-09\RMSF=4.330e-05\Dipole=0.,0.,-1.2181049\Quadrupol e=1.5102828,1.5102828,-3.0205656,0.,0.,0.\PG=C03V [C3(N1N1C1Fe1),3SGV( C1O1)]\\@ The archive entry for this job was punched. I LOVE MANKIND - IT'S PEOPLE I CAN'T STAND. -- LINUS OF PEANUTS Job cpu time: 0 days 2 hours 33 minutes 35.4 seconds. Elapsed time: 0 days 0 hours 19 minutes 19.6 seconds. File lengths (MBytes): RWF= 76 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Tue Nov 24 07:58:40 2020. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/def2TZVPP Freq --------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=1,40=1,73=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: "/var/tmp/pbs.2604871.pbs/chk.chk" ------ FUZHUD ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). Fe,0,0.,-0.0000000009,-0.0162323757 C,0,0.0000000028,1.6119555583,-0.9637471862 O,0,0.0000000045,2.6187124526,-1.465333593 C,0,1.3959944626,-0.8059777829,-0.9637471862 C,0,0.,-0.0000000009,1.7036478936 C,0,-1.3959944654,-0.8059777781,-0.9637471862 O,0,2.2678715077,-1.3093562316,-1.465333593 O,0,-2.2678715122,-1.3093562238,-1.465333593 N,0,0.,-0.0000000009,2.9920003967 N,0,0.,-0.0000000009,4.1157009499 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8698 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.8698 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.7199 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.8698 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.1248 calculate D2E/DX2 analytically ! ! R6 R(4,7) 1.1248 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.2884 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.1248 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.1237 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 96.593 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.4472 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 96.593 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 120.4472 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 96.593 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 120.4472 calculate D2E/DX2 analytically ! ! A7 L(1,2,3,10,-1) 176.0362 calculate D2E/DX2 analytically ! ! A8 L(1,4,7,10,-1) 176.0362 calculate D2E/DX2 analytically ! ! A9 L(1,5,9,3,-1) 180.0 calculate D2E/DX2 analytically ! ! A10 L(1,6,8,10,-1) 176.0362 calculate D2E/DX2 analytically ! ! A11 L(5,9,10,3,-1) 180.0 calculate D2E/DX2 analytically ! ! A12 L(1,2,3,10,-2) 180.0 calculate D2E/DX2 analytically ! ! A13 L(1,4,7,10,-2) 180.0 calculate D2E/DX2 analytically ! ! A14 L(1,5,9,3,-2) 180.0 calculate D2E/DX2 analytically ! ! A15 L(1,6,8,10,-2) 180.0 calculate D2E/DX2 analytically ! ! A16 L(5,9,10,3,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,4) -120.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,6,4) 97.4527 calculate D2E/DX2 analytically ! ! D3 D(2,1,6,5) -131.2736 calculate D2E/DX2 analytically ! ! D4 D(4,1,6,5) 131.2736 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 26 0 0.000000 -0.000000 -0.016232 2 6 0 0.000000 1.611956 -0.963747 3 8 0 0.000000 2.618712 -1.465334 4 6 0 1.395994 -0.805978 -0.963747 5 6 0 0.000000 -0.000000 1.703648 6 6 0 -1.395994 -0.805978 -0.963747 7 8 0 2.267872 -1.309356 -1.465334 8 8 0 -2.267872 -1.309356 -1.465334 9 7 0 0.000000 -0.000000 2.992000 10 7 0 0.000000 -0.000000 4.115701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Fe 0.000000 2 C 1.869809 0.000000 3 O 2.992917 1.124788 0.000000 4 C 1.869809 2.791989 3.732143 0.000000 5 C 1.719880 3.116632 4.110973 3.116632 0.000000 6 C 1.869809 2.791989 3.732143 2.791989 3.116632 7 O 2.992917 3.732143 4.535743 1.124788 4.110973 8 O 2.992917 3.732143 4.535743 3.732143 4.110973 9 N 3.008233 4.271573 5.169669 4.271573 1.288353 10 N 4.131933 5.329089 6.164868 5.329089 2.412053 6 7 8 9 10 6 C 0.000000 7 O 3.732143 0.000000 8 O 1.124788 4.535743 0.000000 9 N 4.271573 5.169669 5.169669 0.000000 10 N 5.329089 6.164868 6.164868 1.123701 0.000000 Stoichiometry C4FeN2O3 Framework group C3V[C3(NNCFe),3SGV(CO)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 0.000000 0.000000 0.096213 2 6 0 0.000000 1.611956 1.043728 3 8 0 0.000000 2.618712 1.545314 4 6 0 -1.395994 -0.805978 1.043728 5 6 0 0.000000 0.000000 -1.623667 6 6 0 1.395994 -0.805978 1.043728 7 8 0 -2.267872 -1.309356 1.545314 8 8 0 2.267872 -1.309356 1.545314 9 7 0 0.000000 0.000000 -2.912020 10 7 0 0.000000 0.000000 -4.035720 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958655 0.6792065 0.6792065 Standard basis: def2TZVPP (5D, 7F) There are 250 symmetry adapted cartesian basis functions of A' symmetry. There are 154 symmetry adapted cartesian basis functions of A" symmetry. There are 208 symmetry adapted basis functions of A' symmetry. There are 135 symmetry adapted basis functions of A" symmetry. 343 basis functions, 589 primitive gaussians, 404 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 643.7070240696 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 6903 NPrTT= 24347 LenC2= 6374 LenP2D= 16364. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 343 RedAO= T EigKep= 4.94D-05 NBF= 208 135 NBsUse= 343 1.00D-06 EigRej= -1.00D+00 NBFU= 208 135 Initial guess from the checkpoint file: "/var/tmp/pbs.2604871.pbs/chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (?A) (?A) (?A) (A1) (A1) (?A) (?A) (?A) (A1) (A1) (A1) (E) (E) (A1) (?A) (?A) (?A) (A1) (?A) (?A) (?A) (?A) (?A) (?A) (A1) (?A) (?A) (?A) (A1) (?B) (?B) (?B) (E) (E) (A1) (E) (E) (E) (E) Virtual (E) (E) (?B) (?B) (?B) (E) (E) (?A) (?A) (?A) (?A) (?A) (?A) (A1) (A1) (?A) (?A) (?A) (A1) (E) (E) (?A) (?A) (?A) (E) (E) (?A) (?A) (?A) (?C) (?B) (?B) (?B) (?C) (?C) (?B) (?B) (?B) (E) (E) (?A) (?A) (?A) (A1) (?D) (A1) (E) (E) (A1) (?E) (?C) (?C) (A1) (?A) (?A) (?A) (?D) (?A) (?A) (?A) (?C) (E) (E) (?A) (?A) (?A) (?C) (?C) (A1) (?F) (?A) (?A) (?A) (A1) (E) (E) (A1) (A1) (?F) (?A) (?A) (?A) (?F) (?F) (A1) (E) (E) (?F) (?E) (?E) (A1) (E) (E) (?F) (?F) (E) (E) (?F) (?F) (?F) (?F) (?F) (E) (E) (A1) (A1) (?D) (E) (E) (?C) (A1) (?G) (?H) (E) (E) (?G) (A1) (?G) (?D) (?D) (?G) (A1) (?H) (?G) (E) (E) (?G) (A1) (?E) (?E) (?C) (E) (A1) (E) (?C) (?D) (?C) (?C) (?B) (?B) (?B) (A2) (E) (E) (?F) (?D) (?G) (?C) (A2) (A1) (?G) (A1) (A1) (?A) (?A) (?A) (?F) (?F) (?C) (?D) (A1) (?C) (?A) (?A) (?A) (A1) (?C) (?C) (?G) (?G) (?C) (?C) (?C) (?C) (A1) (?F) (?F) (?C) (?C) (?C) (?E) (?C) (?C) (?F) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?F) (?F) (A1) (A1) (A1) (?D) (?D) (?A) (?A) (?A) (?C) (E) (E) (A1) (A2) (A2) (A1) (?F) (A1) (?H) (E) (E) (?H) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (?H) (?H) (?E) (A1) (?E) (?E) (?A) (?A) (?A) (?F) (?F) (?F) (?E) (?E) (?F) (?F) (?F) (?F) (?F) (?A) (?A) (?E) (?A) (?F) (A1) (A1) (?E) (?E) (?E) (?A) (?A) (?A) (?F) (?F) (?F) (?E) (?E) (?F) (?F) (?F) (?E) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (?G) (?G) (A1) (?G) (A2) (?G) (?C) (?C) (?C) (A1) (A1) (A1) (?A) (?A) (?A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. An orbital has undefined symmetry, so N**3 symmetry is turned off. EnCoef did 3 forward-backward iterations SCF Done: E(RM062X) = -1751.12953779 A.U. after 19 cycles NFock= 19 Conv=0.53D-08 -V/T= 2.0021 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 343 NBasis= 343 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 343 NOA= 44 NOB= 44 NVA= 299 NVB= 299 **** Warning!!: The largest alpha MO coefficient is 0.33171648D+02 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 6903 NPrTT= 24347 LenC2= 6374 LenP2D= 16364. LDataN: DoStor=T MaxTD1= 9 Len= 602 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 6.26D-14 4.76D-09 XBig12= 3.08D+02 1.15D+01. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 6.26D-14 4.76D-09 XBig12= 3.02D+02 6.77D+00. 21 vectors produced by pass 2 Test12= 6.26D-14 4.76D-09 XBig12= 4.38D+01 1.75D+00. 21 vectors produced by pass 3 Test12= 6.26D-14 4.76D-09 XBig12= 4.26D+00 5.38D-01. 21 vectors produced by pass 4 Test12= 6.26D-14 4.76D-09 XBig12= 1.35D-01 5.78D-02. 21 vectors produced by pass 5 Test12= 6.26D-14 4.76D-09 XBig12= 1.89D-03 1.01D-02. 21 vectors produced by pass 6 Test12= 6.26D-14 4.76D-09 XBig12= 3.93D-05 1.62D-03. 21 vectors produced by pass 7 Test12= 6.26D-14 4.76D-09 XBig12= 7.13D-07 1.43D-04. 16 vectors produced by pass 8 Test12= 6.26D-14 4.76D-09 XBig12= 8.92D-09 1.32D-05. 7 vectors produced by pass 9 Test12= 6.26D-14 4.76D-09 XBig12= 8.21D-11 1.45D-06. 4 vectors produced by pass 10 Test12= 6.26D-14 4.76D-09 XBig12= 7.33D-13 1.35D-07. 2 vectors produced by pass 11 Test12= 6.26D-14 4.76D-09 XBig12= 6.73D-15 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 197 with 21 vectors. Isotropic polarizability for W= 0.000000 117.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Virtual (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -257.97016 -30.67315 -26.53557 -26.52592 -26.52592 Alpha occ. eigenvalues -- -19.75113 -19.75113 -19.75113 -14.89634 -14.83283 Alpha occ. eigenvalues -- -10.69488 -10.69488 -10.69488 -10.55390 -3.70929 Alpha occ. eigenvalues -- -2.45473 -2.43641 -2.43641 -1.31347 -1.31300 Alpha occ. eigenvalues -- -1.31300 -1.23807 -0.92224 -0.70915 -0.69312 Alpha occ. eigenvalues -- -0.69312 -0.60030 -0.58833 -0.58833 -0.58298 Alpha occ. eigenvalues -- -0.57870 -0.57870 -0.57528 -0.56492 -0.56492 Alpha occ. eigenvalues -- -0.55098 -0.53295 -0.53295 -0.50973 -0.39590 Alpha occ. eigenvalues -- -0.39590 -0.32935 -0.27291 -0.27291 Alpha virt. eigenvalues -- -0.06008 -0.06008 -0.00313 -0.00313 -0.00249 Alpha virt. eigenvalues -- 0.01972 0.01972 0.03247 0.03261 0.11269 Alpha virt. eigenvalues -- 0.11269 0.11813 0.13366 0.13366 0.19317 Alpha virt. eigenvalues -- 0.20813 0.20813 0.23821 0.23821 0.25536 Alpha virt. eigenvalues -- 0.25912 0.28132 0.28132 0.28796 0.31423 Alpha virt. eigenvalues -- 0.31628 0.31747 0.31747 0.35795 0.35795 Alpha virt. eigenvalues -- 0.36276 0.37828 0.38890 0.38890 0.44452 Alpha virt. eigenvalues -- 0.44452 0.44676 0.46812 0.48639 0.48639 Alpha virt. eigenvalues -- 0.49903 0.53090 0.53090 0.56139 0.56139 Alpha virt. eigenvalues -- 0.57659 0.59330 0.59799 0.60663 0.60663 Alpha virt. eigenvalues -- 0.64125 0.64125 0.70333 0.70333 0.74245 Alpha virt. eigenvalues -- 0.76180 0.76180 0.76480 0.76715 0.80125 Alpha virt. eigenvalues -- 0.80125 0.81678 0.82350 0.82350 0.85097 Alpha virt. eigenvalues -- 0.85788 0.85788 0.88176 0.88176 0.89666 Alpha virt. eigenvalues -- 0.91253 0.92673 0.92673 0.97552 0.97552 Alpha virt. eigenvalues -- 1.00355 1.00355 1.01146 1.06117 1.14553 Alpha virt. eigenvalues -- 1.14553 1.16819 1.21272 1.21272 1.30045 Alpha virt. eigenvalues -- 1.34217 1.34217 1.34943 1.37828 1.37828 Alpha virt. eigenvalues -- 1.39950 1.40276 1.40276 1.43950 1.45436 Alpha virt. eigenvalues -- 1.45436 1.47443 1.50714 1.50714 1.51238 Alpha virt. eigenvalues -- 1.54004 1.54004 1.57630 1.57630 1.58518 Alpha virt. eigenvalues -- 1.58518 1.59141 1.59732 1.61693 1.61693 Alpha virt. eigenvalues -- 1.69014 1.75398 1.75398 1.80600 1.92528 Alpha virt. eigenvalues -- 1.92528 1.93200 1.93200 1.95406 1.97949 Alpha virt. eigenvalues -- 1.98437 2.04412 2.09775 2.09775 2.18474 Alpha virt. eigenvalues -- 2.18474 2.21891 2.27960 2.27960 2.28797 Alpha virt. eigenvalues -- 2.31261 2.31261 2.31997 2.37159 2.37159 Alpha virt. eigenvalues -- 2.47532 2.60377 2.61298 2.61298 2.62286 Alpha virt. eigenvalues -- 2.63039 2.63039 2.65027 2.65027 2.67910 Alpha virt. eigenvalues -- 2.67910 2.68909 2.70489 2.71984 2.78037 Alpha virt. eigenvalues -- 2.78037 2.78279 2.81895 2.81895 2.82015 Alpha virt. eigenvalues -- 2.86357 2.86357 2.88680 2.89218 2.89862 Alpha virt. eigenvalues -- 2.90558 2.90558 2.94235 2.94235 2.98043 Alpha virt. eigenvalues -- 2.98482 2.98482 3.02280 3.02603 3.02603 Alpha virt. eigenvalues -- 3.03147 3.03147 3.05306 3.05662 3.09014 Alpha virt. eigenvalues -- 3.09014 3.10319 3.11138 3.11138 3.12639 Alpha virt. eigenvalues -- 3.16306 3.16306 3.16336 3.17383 3.17383 Alpha virt. eigenvalues -- 3.30082 3.30082 3.33560 3.43327 3.49983 Alpha virt. eigenvalues -- 3.50763 3.50763 3.61281 3.61281 3.64158 Alpha virt. eigenvalues -- 3.64190 3.65613 3.65613 3.70466 3.71872 Alpha virt. eigenvalues -- 3.71872 3.72091 3.77220 3.77220 3.80737 Alpha virt. eigenvalues -- 3.85983 3.90737 3.90737 3.96462 3.96462 Alpha virt. eigenvalues -- 3.97405 4.07916 4.07923 4.08314 4.08314 Alpha virt. eigenvalues -- 4.18341 4.37682 4.37682 4.38866 4.38866 Alpha virt. eigenvalues -- 4.55295 4.55295 4.55607 4.67748 4.76184 Alpha virt. eigenvalues -- 4.76184 4.90324 4.90324 4.99126 5.02411 Alpha virt. eigenvalues -- 5.02411 5.08072 5.08105 5.08105 5.08136 Alpha virt. eigenvalues -- 5.08136 5.08147 5.34197 5.34197 5.47918 Alpha virt. eigenvalues -- 5.48426 5.48426 5.50277 5.50277 5.51379 Alpha virt. eigenvalues -- 5.55517 6.21036 6.22932 6.22932 6.23308 Alpha virt. eigenvalues -- 6.23308 6.23419 6.23419 6.23676 6.23719 Alpha virt. eigenvalues -- 6.31984 6.31984 6.33158 6.43846 6.43846 Alpha virt. eigenvalues -- 6.57179 6.59822 6.59822 6.64091 6.66237 Alpha virt. eigenvalues -- 6.68370 6.68370 6.70962 6.71299 6.71299 Alpha virt. eigenvalues -- 7.02380 7.07940 7.09846 7.09846 8.61334 Alpha virt. eigenvalues -- 8.61334 8.62547 8.63349 8.65878 8.65878 Alpha virt. eigenvalues -- 8.73733 8.73733 8.81621 9.50476 9.64917 Alpha virt. eigenvalues -- 9.64917 9.68892 9.80231 9.80231 9.87984 Alpha virt. eigenvalues -- 22.91769 23.07956 23.07956 23.17910 31.86869 Alpha virt. eigenvalues -- 33.13884 43.88876 43.90283 43.90283 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Fe 24.714310 0.274534 -0.033717 0.274534 0.481416 0.274534 2 C 0.274534 4.988083 0.661289 -0.021365 0.010173 -0.021365 3 O -0.033717 0.661289 7.377064 -0.000617 -0.002718 -0.000617 4 C 0.274534 -0.021365 -0.000617 4.988083 0.010173 -0.021365 5 C 0.481416 0.010173 -0.002718 0.010173 5.662756 0.010173 6 C 0.274534 -0.021365 -0.000617 -0.021365 0.010173 4.988083 7 O -0.033717 -0.000617 0.000083 0.661289 -0.002718 -0.000617 8 O -0.033717 -0.000617 0.000083 -0.000617 -0.002718 0.661289 9 N -0.017597 -0.000685 0.000035 -0.000685 0.381802 -0.000685 10 N 0.009150 -0.000029 0.000003 -0.000029 -0.071562 -0.000029 7 8 9 10 1 Fe -0.033717 -0.033717 -0.017597 0.009150 2 C -0.000617 -0.000617 -0.000685 -0.000029 3 O 0.000083 0.000083 0.000035 0.000003 4 C 0.661289 -0.000617 -0.000685 -0.000029 5 C -0.002718 -0.002718 0.381802 -0.071562 6 C -0.000617 0.661289 -0.000685 -0.000029 7 O 7.377064 0.000083 0.000035 0.000003 8 O 0.000083 7.377064 0.000035 0.000003 9 N 0.000035 0.000035 6.093439 0.350521 10 N 0.000003 0.000003 0.350521 6.848382 Mulliken charges: 1 1 Fe 0.090269 2 C 0.110600 3 O -0.000888 4 C 0.110600 5 C -0.476777 6 C 0.110600 7 O -0.000888 8 O -0.000888 9 N 0.193784 10 N -0.136412 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Fe 0.090269 2 C 0.110600 3 O -0.000888 4 C 0.110600 5 C -0.476777 6 C 0.110600 7 O -0.000888 8 O -0.000888 9 N 0.193784 10 N -0.136412 APT charges: 1 1 Fe -0.760162 2 C 1.237151 3 O -0.756821 4 C 1.236858 5 C -1.172811 6 C 1.236858 7 O -0.756754 8 O -0.756754 9 N 1.294027 10 N -0.801138 Sum of APT charges = 0.00045 APT charges with hydrogens summed into heavy atoms: 1 1 Fe -0.760162 2 C 1.237151 3 O -0.756821 4 C 1.236858 5 C -1.172811 6 C 1.236858 7 O -0.756754 8 O -0.756754 9 N 1.294027 10 N -0.801138 Electronic spatial extent (au): = 1851.7671 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 3.0961 Tot= 3.0961 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.3649 YY= -63.3649 ZZ= -69.4590 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0314 YY= 2.0314 ZZ= -4.0627 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -5.0378 ZZZ= 54.9148 XYY= -0.0000 XXY= 5.0378 XXZ= 2.1800 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.1800 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -516.7293 YYYY= -516.7293 ZZZZ= -1485.5692 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -12.2382 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -172.2431 XXZZ= -304.8464 YYZZ= -304.8464 XXYZ= 12.2382 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 6.437070240696D+02 E-N=-5.435728516813D+03 KE= 1.747413370599D+03 Symmetry A' KE= 1.469231719317D+03 Symmetry A" KE= 2.781816512813D+02 Exact polarizability: 81.204 0.000 81.184 -0.000 0.001 189.036 Approx polarizability: 102.389 0.000 102.389 -0.000 0.000 312.599 ******************************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: FUZHUD Storage needed: 354481 in NPA, 471789 in NBO (2595225000 available) GSVD: LWork= 30295 too small for GESVD, short by 142550 words or 142550 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Fe 1 S Cor( 1S) 2.00000 -251.45937 2 Fe 1 S Cor( 2S) 1.99999 -35.68642 3 Fe 1 S Cor( 3S) 1.98690 -5.02667 4 Fe 1 S Val( 4S) 0.45724 0.20756 5 Fe 1 S Ryd( 5S) 0.00043 0.93479 6 Fe 1 S Ryd( 6S) 0.00025 2.37972 7 Fe 1 px Cor( 2p) 2.00000 -26.45259 8 Fe 1 px Cor( 3p) 1.99625 -2.48577 9 Fe 1 px Val( 4p) 0.38913 0.18469 10 Fe 1 px Ryd( 5p) 0.00033 0.88040 11 Fe 1 px Ryd( 6p) 0.00011 2.91000 12 Fe 1 py Cor( 2p) 2.00000 -26.45259 13 Fe 1 py Cor( 3p) 1.99625 -2.48577 14 Fe 1 py Val( 4p) 0.38913 0.18469 15 Fe 1 py Ryd( 5p) 0.00033 0.88040 16 Fe 1 py Ryd( 6p) 0.00011 2.91000 17 Fe 1 pz Cor( 2p) 2.00000 -26.46254 18 Fe 1 pz Cor( 3p) 1.99413 -2.48742 19 Fe 1 pz Val( 4p) 0.52216 0.24215 20 Fe 1 pz Ryd( 5p) 0.00098 1.09153 21 Fe 1 pz Ryd( 6p) 0.00023 3.70576 22 Fe 1 dxy Val( 3d) 1.64853 -0.32520 23 Fe 1 dxy Ryd( 4d) 0.00619 0.60873 24 Fe 1 dxy Ryd( 5d) 0.00004 2.38015 25 Fe 1 dxy Ryd( 6d) 0.00007 2.45866 26 Fe 1 dxz Val( 3d) 1.11433 -0.21867 27 Fe 1 dxz Ryd( 4d) 0.00515 0.97993 28 Fe 1 dxz Ryd( 6d) 0.00024 2.55768 29 Fe 1 dxz Ryd( 5d) 0.00008 2.39607 30 Fe 1 dyz Val( 3d) 1.11433 -0.21867 31 Fe 1 dyz Ryd( 4d) 0.00515 0.97993 32 Fe 1 dyz Ryd( 6d) 0.00024 2.55768 33 Fe 1 dyz Ryd( 5d) 0.00008 2.39607 34 Fe 1 dx2y2 Val( 3d) 1.64853 -0.32520 35 Fe 1 dx2y2 Ryd( 4d) 0.00619 0.60873 36 Fe 1 dx2y2 Ryd( 5d) 0.00004 2.38015 37 Fe 1 dx2y2 Ryd( 6d) 0.00007 2.45866 38 Fe 1 dz2 Val( 3d) 1.83269 -0.39501 39 Fe 1 dz2 Ryd( 4d) 0.00349 0.83402 40 Fe 1 dz2 Ryd( 5d) 0.00009 2.51045 41 Fe 1 dz2 Ryd( 6d) 0.00007 2.56678 42 Fe 1 f(0) Ryd( 4f) 0.00019 3.09981 43 Fe 1 f(0) Ryd( 5f) 0.00002 9.56973 44 Fe 1 f(C1) Ryd( 4f) 0.00013 2.95433 45 Fe 1 f(C1) Ryd( 5f) 0.00000 9.50152 46 Fe 1 f(S1) Ryd( 4f) 0.00013 2.95433 47 Fe 1 f(S1) Ryd( 5f) 0.00000 9.50152 48 Fe 1 f(C2) Ryd( 4f) 0.00031 2.95437 49 Fe 1 f(C2) Ryd( 5f) 0.00000 9.51564 50 Fe 1 f(S2) Ryd( 4f) 0.00031 2.95437 51 Fe 1 f(S2) Ryd( 5f) 0.00000 9.51564 52 Fe 1 f(C3) Ryd( 4f) 0.00000 2.66716 53 Fe 1 f(C3) Ryd( 5f) 0.00000 9.41696 54 Fe 1 f(S3) Ryd( 4f) 0.00009 2.88514 55 Fe 1 f(S3) Ryd( 5f) 0.00001 9.48426 56 Fe 1 g(0) Ryd( 5g) 0.00001 8.65991 57 Fe 1 g(C1) Ryd( 5g) 0.00001 8.63429 58 Fe 1 g(S1) Ryd( 5g) 0.00001 8.63429 59 Fe 1 g(C2) Ryd( 5g) 0.00000 8.58671 60 Fe 1 g(S2) Ryd( 5g) 0.00000 8.58671 61 Fe 1 g(C3) Ryd( 5g) 0.00000 8.58996 62 Fe 1 g(S3) Ryd( 5g) 0.00000 8.61457 63 Fe 1 g(C4) Ryd( 5g) 0.00000 8.61402 64 Fe 1 g(S4) Ryd( 5g) 0.00000 8.61402 65 C 2 S Cor( 1S) 1.99932 -10.54494 66 C 2 S Val( 2S) 1.17297 -0.38475 67 C 2 S Ryd( 3S) 0.02742 1.63307 68 C 2 S Ryd( 4S) 0.00007 2.20111 69 C 2 S Ryd( 5S) 0.00001 20.41150 70 C 2 px Val( 2p) 0.55797 -0.11360 71 C 2 px Ryd( 4p) 0.00287 0.96343 72 C 2 px Ryd( 3p) 0.00006 0.85750 73 C 2 py Val( 2p) 0.76486 -0.01449 74 C 2 py Ryd( 4p) 0.01126 1.29240 75 C 2 py Ryd( 3p) 0.00024 1.17649 76 C 2 pz Val( 2p) 0.60810 -0.08789 77 C 2 pz Ryd( 4p) 0.00472 1.05464 78 C 2 pz Ryd( 3p) 0.00014 0.96619 79 C 2 dxy Ryd( 4d) 0.00109 3.15311 80 C 2 dxy Ryd( 3d) 0.00005 2.34688 81 C 2 dxz Ryd( 4d) 0.00030 2.54628 82 C 2 dxz Ryd( 3d) 0.00004 1.83021 83 C 2 dyz Ryd( 4d) 0.00075 3.14780 84 C 2 dyz Ryd( 3d) 0.00019 2.62160 85 C 2 dx2y2 Ryd( 4d) 0.00044 2.95280 86 C 2 dx2y2 Ryd( 3d) 0.00019 2.46995 87 C 2 dz2 Ryd( 4d) 0.00068 2.87309 88 C 2 dz2 Ryd( 3d) 0.00006 2.26420 89 C 2 f(0) Ryd( 4f) 0.00010 3.08904 90 C 2 f(C1) Ryd( 4f) 0.00000 2.81221 91 C 2 f(S1) Ryd( 4f) 0.00008 3.36886 92 C 2 f(C2) Ryd( 4f) 0.00025 3.32744 93 C 2 f(S2) Ryd( 4f) 0.00005 3.11851 94 C 2 f(C3) Ryd( 4f) 0.00009 3.25320 95 C 2 f(S3) Ryd( 4f) 0.00014 3.28797 96 O 3 S Cor( 1S) 1.99975 -19.44216 97 O 3 S Val( 2S) 1.69215 -1.13680 98 O 3 S Ryd( 3S) 0.00103 1.22326 99 O 3 S Ryd( 4S) 0.00005 6.26225 100 O 3 S Ryd( 5S) 0.00000 40.48945 101 O 3 px Val( 2p) 1.50590 -0.40801 102 O 3 px Ryd( 3p) 0.00076 0.68788 103 O 3 px Ryd( 4p) 0.00001 2.81310 104 O 3 py Val( 2p) 1.64400 -0.49745 105 O 3 py Ryd( 3p) 0.00062 0.59993 106 O 3 py Ryd( 4p) 0.00015 3.87269 107 O 3 pz Val( 2p) 1.54778 -0.43084 108 O 3 pz Ryd( 3p) 0.00088 0.66797 109 O 3 pz Ryd( 4p) 0.00005 3.09032 110 O 3 dxy Ryd( 3d) 0.00663 1.62423 111 O 3 dxy Ryd( 4d) 0.00002 6.28394 112 O 3 dxz Ryd( 3d) 0.00156 1.51535 113 O 3 dxz Ryd( 4d) 0.00000 6.14273 114 O 3 dyz Ryd( 3d) 0.00979 1.87160 115 O 3 dyz Ryd( 4d) 0.00001 6.41085 116 O 3 dx2y2 Ryd( 3d) 0.00826 1.83801 117 O 3 dx2y2 Ryd( 4d) 0.00001 6.36474 118 O 3 dz2 Ryd( 3d) 0.00443 1.59089 119 O 3 dz2 Ryd( 4d) 0.00001 6.22741 120 O 3 f(0) Ryd( 4f) 0.00010 5.41267 121 O 3 f(C1) Ryd( 4f) 0.00000 5.16344 122 O 3 f(S1) Ryd( 4f) 0.00033 5.60129 123 O 3 f(C2) Ryd( 4f) 0.00026 5.66286 124 O 3 f(S2) Ryd( 4f) 0.00016 5.41562 125 O 3 f(C3) Ryd( 4f) 0.00025 5.51330 126 O 3 f(S3) Ryd( 4f) 0.00021 5.61683 127 C 4 S Cor( 1S) 1.99932 -10.54494 128 C 4 S Val( 2S) 1.17297 -0.38475 129 C 4 S Ryd( 3S) 0.02742 1.63307 130 C 4 S Ryd( 4S) 0.00007 2.20111 131 C 4 S Ryd( 5S) 0.00001 20.41150 132 C 4 px Val( 2p) 0.71314 -0.03927 133 C 4 px Ryd( 4p) 0.00917 1.21016 134 C 4 px Ryd( 3p) 0.00020 1.09674 135 C 4 py Val( 2p) 0.60969 -0.08882 136 C 4 py Ryd( 4p) 0.00497 1.04568 137 C 4 py Ryd( 3p) 0.00011 0.93724 138 C 4 pz Val( 2p) 0.60810 -0.08789 139 C 4 pz Ryd( 4p) 0.00472 1.05464 140 C 4 pz Ryd( 3p) 0.00014 0.96619 141 C 4 dxy Ryd( 4d) 0.00060 3.00288 142 C 4 dxy Ryd( 3d) 0.00016 2.43918 143 C 4 dxz Ryd( 4d) 0.00064 2.99742 144 C 4 dxz Ryd( 3d) 0.00016 2.42375 145 C 4 dyz Ryd( 4d) 0.00042 2.69666 146 C 4 dyz Ryd( 3d) 0.00008 2.02806 147 C 4 dx2y2 Ryd( 4d) 0.00093 3.10303 148 C 4 dx2y2 Ryd( 3d) 0.00009 2.37764 149 C 4 dz2 Ryd( 4d) 0.00068 2.87309 150 C 4 dz2 Ryd( 3d) 0.00006 2.26420 151 C 4 f(0) Ryd( 4f) 0.00010 3.08904 152 C 4 f(C1) Ryd( 4f) 0.00006 3.22970 153 C 4 f(S1) Ryd( 4f) 0.00002 2.95138 154 C 4 f(C2) Ryd( 4f) 0.00010 3.17074 155 C 4 f(S2) Ryd( 4f) 0.00020 3.27521 156 C 4 f(C3) Ryd( 4f) 0.00009 3.25320 157 C 4 f(S3) Ryd( 4f) 0.00014 3.28797 158 C 5 S Cor( 1S) 1.99856 -10.40159 159 C 5 S Val( 2S) 1.19015 -0.30095 160 C 5 S Ryd( 4S) 0.01352 1.81186 161 C 5 S Ryd( 3S) 0.00006 1.56639 162 C 5 S Ryd( 5S) 0.00001 21.27481 163 C 5 px Val( 2p) 1.02440 -0.08837 164 C 5 px Ryd( 4p) 0.00445 1.21521 165 C 5 px Ryd( 3p) 0.00013 0.95408 166 C 5 py Val( 2p) 1.02440 -0.08837 167 C 5 py Ryd( 4p) 0.00445 1.21521 168 C 5 py Ryd( 3p) 0.00013 0.95408 169 C 5 pz Val( 2p) 0.89586 -0.06339 170 C 5 pz Ryd( 3p) 0.00417 1.45427 171 C 5 pz Ryd( 4p) 0.00073 1.49680 172 C 5 dxy Ryd( 3d) 0.00005 0.88891 173 C 5 dxy Ryd( 4d) 0.00003 3.05572 174 C 5 dxz Ryd( 3d) 0.00136 1.48571 175 C 5 dxz Ryd( 4d) 0.00048 3.29735 176 C 5 dyz Ryd( 3d) 0.00136 1.48571 177 C 5 dyz Ryd( 4d) 0.00048 3.29735 178 C 5 dx2y2 Ryd( 3d) 0.00005 0.88891 179 C 5 dx2y2 Ryd( 4d) 0.00003 3.05572 180 C 5 dz2 Ryd( 3d) 0.00199 1.78332 181 C 5 dz2 Ryd( 4d) 0.00065 3.64682 182 C 5 f(0) Ryd( 4f) 0.00030 4.55858 183 C 5 f(C1) Ryd( 4f) 0.00078 3.63455 184 C 5 f(S1) Ryd( 4f) 0.00078 3.63455 185 C 5 f(C2) Ryd( 4f) 0.00001 2.98469 186 C 5 f(S2) Ryd( 4f) 0.00001 2.98469 187 C 5 f(C3) Ryd( 4f) 0.00000 2.72285 188 C 5 f(S3) Ryd( 4f) 0.00000 2.72543 189 C 6 S Cor( 1S) 1.99932 -10.54494 190 C 6 S Val( 2S) 1.17297 -0.38475 191 C 6 S Ryd( 3S) 0.02742 1.63307 192 C 6 S Ryd( 4S) 0.00007 2.20111 193 C 6 S Ryd( 5S) 0.00001 20.41150 194 C 6 px Val( 2p) 0.71314 -0.03927 195 C 6 px Ryd( 4p) 0.00917 1.21016 196 C 6 px Ryd( 3p) 0.00020 1.09674 197 C 6 py Val( 2p) 0.60969 -0.08882 198 C 6 py Ryd( 4p) 0.00497 1.04568 199 C 6 py Ryd( 3p) 0.00011 0.93724 200 C 6 pz Val( 2p) 0.60810 -0.08789 201 C 6 pz Ryd( 4p) 0.00472 1.05464 202 C 6 pz Ryd( 3p) 0.00014 0.96619 203 C 6 dxy Ryd( 4d) 0.00060 3.00288 204 C 6 dxy Ryd( 3d) 0.00016 2.43918 205 C 6 dxz Ryd( 4d) 0.00064 2.99742 206 C 6 dxz Ryd( 3d) 0.00016 2.42375 207 C 6 dyz Ryd( 4d) 0.00042 2.69666 208 C 6 dyz Ryd( 3d) 0.00008 2.02806 209 C 6 dx2y2 Ryd( 4d) 0.00093 3.10303 210 C 6 dx2y2 Ryd( 3d) 0.00009 2.37764 211 C 6 dz2 Ryd( 4d) 0.00068 2.87309 212 C 6 dz2 Ryd( 3d) 0.00006 2.26420 213 C 6 f(0) Ryd( 4f) 0.00010 3.08904 214 C 6 f(C1) Ryd( 4f) 0.00006 3.22970 215 C 6 f(S1) Ryd( 4f) 0.00002 2.95138 216 C 6 f(C2) Ryd( 4f) 0.00010 3.17074 217 C 6 f(S2) Ryd( 4f) 0.00020 3.27521 218 C 6 f(C3) Ryd( 4f) 0.00009 3.25320 219 C 6 f(S3) Ryd( 4f) 0.00014 3.28797 220 O 7 S Cor( 1S) 1.99975 -19.44216 221 O 7 S Val( 2S) 1.69215 -1.13680 222 O 7 S Ryd( 3S) 0.00103 1.22326 223 O 7 S Ryd( 4S) 0.00005 6.26225 224 O 7 S Ryd( 5S) 0.00000 40.48945 225 O 7 px Val( 2p) 1.60947 -0.47509 226 O 7 px Ryd( 3p) 0.00066 0.62192 227 O 7 px Ryd( 4p) 0.00012 3.60779 228 O 7 py Val( 2p) 1.54042 -0.43037 229 O 7 py Ryd( 3p) 0.00072 0.66589 230 O 7 py Ryd( 4p) 0.00005 3.07800 231 O 7 pz Val( 2p) 1.54778 -0.43084 232 O 7 pz Ryd( 3p) 0.00088 0.66797 233 O 7 pz Ryd( 4p) 0.00005 3.09032 234 O 7 dxy Ryd( 3d) 0.00785 1.78456 235 O 7 dxy Ryd( 4d) 0.00001 6.34454 236 O 7 dxz Ryd( 3d) 0.00773 1.78254 237 O 7 dxz Ryd( 4d) 0.00001 6.34382 238 O 7 dyz Ryd( 3d) 0.00362 1.60441 239 O 7 dyz Ryd( 4d) 0.00001 6.20976 240 O 7 dx2y2 Ryd( 3d) 0.00704 1.67767 241 O 7 dx2y2 Ryd( 4d) 0.00001 6.30414 242 O 7 dz2 Ryd( 3d) 0.00443 1.59089 243 O 7 dz2 Ryd( 4d) 0.00001 6.22741 244 O 7 f(0) Ryd( 4f) 0.00010 5.41267 245 O 7 f(C1) Ryd( 4f) 0.00025 5.49183 246 O 7 f(S1) Ryd( 4f) 0.00008 5.27290 247 O 7 f(C2) Ryd( 4f) 0.00019 5.47743 248 O 7 f(S2) Ryd( 4f) 0.00024 5.60105 249 O 7 f(C3) Ryd( 4f) 0.00025 5.51330 250 O 7 f(S3) Ryd( 4f) 0.00021 5.61683 251 O 8 S Cor( 1S) 1.99975 -19.44216 252 O 8 S Val( 2S) 1.69215 -1.13680 253 O 8 S Ryd( 3S) 0.00103 1.22326 254 O 8 S Ryd( 4S) 0.00005 6.26225 255 O 8 S Ryd( 5S) 0.00000 40.48945 256 O 8 px Val( 2p) 1.60947 -0.47509 257 O 8 px Ryd( 3p) 0.00066 0.62192 258 O 8 px Ryd( 4p) 0.00012 3.60779 259 O 8 py Val( 2p) 1.54042 -0.43037 260 O 8 py Ryd( 3p) 0.00072 0.66589 261 O 8 py Ryd( 4p) 0.00005 3.07800 262 O 8 pz Val( 2p) 1.54778 -0.43084 263 O 8 pz Ryd( 3p) 0.00088 0.66797 264 O 8 pz Ryd( 4p) 0.00005 3.09032 265 O 8 dxy Ryd( 3d) 0.00785 1.78456 266 O 8 dxy Ryd( 4d) 0.00001 6.34454 267 O 8 dxz Ryd( 3d) 0.00773 1.78254 268 O 8 dxz Ryd( 4d) 0.00001 6.34382 269 O 8 dyz Ryd( 3d) 0.00362 1.60441 270 O 8 dyz Ryd( 4d) 0.00001 6.20976 271 O 8 dx2y2 Ryd( 3d) 0.00704 1.67767 272 O 8 dx2y2 Ryd( 4d) 0.00001 6.30414 273 O 8 dz2 Ryd( 3d) 0.00443 1.59089 274 O 8 dz2 Ryd( 4d) 0.00001 6.22741 275 O 8 f(0) Ryd( 4f) 0.00010 5.41267 276 O 8 f(C1) Ryd( 4f) 0.00025 5.49183 277 O 8 f(S1) Ryd( 4f) 0.00008 5.27290 278 O 8 f(C2) Ryd( 4f) 0.00019 5.47743 279 O 8 f(S2) Ryd( 4f) 0.00024 5.60105 280 O 8 f(C3) Ryd( 4f) 0.00025 5.51330 281 O 8 f(S3) Ryd( 4f) 0.00021 5.61683 282 N 9 S Cor( 1S) 1.99946 -14.69713 283 N 9 S Val( 2S) 1.17174 -0.56448 284 N 9 S Ryd( 3S) 0.00460 1.78409 285 N 9 S Ryd( 4S) 0.00007 1.80521 286 N 9 S Ryd( 5S) 0.00000 31.29412 287 N 9 px Val( 2p) 1.24477 -0.30007 288 N 9 px Ryd( 3p) 0.00064 0.85124 289 N 9 px Ryd( 4p) 0.00034 2.17815 290 N 9 py Val( 2p) 1.24477 -0.30007 291 N 9 py Ryd( 3p) 0.00064 0.85124 292 N 9 py Ryd( 4p) 0.00034 2.17815 293 N 9 pz Val( 2p) 1.29268 -0.29933 294 N 9 pz Ryd( 3p) 0.01247 1.10121 295 N 9 pz Ryd( 4p) 0.00044 3.55677 296 N 9 dxy Ryd( 4d) 0.00000 3.66704 297 N 9 dxy Ryd( 3d) 0.00000 2.17309 298 N 9 dxz Ryd( 4d) 0.00125 4.03067 299 N 9 dxz Ryd( 3d) 0.00012 3.72683 300 N 9 dyz Ryd( 4d) 0.00125 4.03067 301 N 9 dyz Ryd( 3d) 0.00012 3.72683 302 N 9 dx2y2 Ryd( 4d) 0.00000 3.66704 303 N 9 dx2y2 Ryd( 3d) 0.00000 2.17309 304 N 9 dz2 Ryd( 3d) 0.00066 4.69509 305 N 9 dz2 Ryd( 4d) 0.00016 5.11428 306 N 9 f(0) Ryd( 4f) 0.00055 5.99699 307 N 9 f(C1) Ryd( 4f) 0.00057 5.11249 308 N 9 f(S1) Ryd( 4f) 0.00057 5.11249 309 N 9 f(C2) Ryd( 4f) 0.00000 4.32513 310 N 9 f(S2) Ryd( 4f) 0.00000 4.32513 311 N 9 f(C3) Ryd( 4f) 0.00000 3.82438 312 N 9 f(S3) Ryd( 4f) 0.00000 3.82438 313 N 10 S Cor( 1S) 1.99968 -14.59314 314 N 10 S Val( 2S) 1.59632 -0.67868 315 N 10 S Ryd( 3S) 0.00473 2.61839 316 N 10 S Ryd( 4S) 0.00007 3.29089 317 N 10 S Ryd( 5S) 0.00000 28.73142 318 N 10 px Val( 2p) 1.05280 -0.20284 319 N 10 px Ryd( 3p) 0.00475 0.78015 320 N 10 px Ryd( 4p) 0.00001 1.85186 321 N 10 py Val( 2p) 1.05280 -0.20284 322 N 10 py Ryd( 3p) 0.00475 0.78015 323 N 10 py Ryd( 4p) 0.00001 1.85186 324 N 10 pz Val( 2p) 1.25347 -0.16685 325 N 10 pz Ryd( 3p) 0.00266 0.72720 326 N 10 pz Ryd( 4p) 0.00036 2.97884 327 N 10 dxy Ryd( 3d) 0.00000 1.41257 328 N 10 dxy Ryd( 4d) 0.00000 4.08830 329 N 10 dxz Ryd( 3d) 0.00539 1.75621 330 N 10 dxz Ryd( 4d) 0.00009 4.36837 331 N 10 dyz Ryd( 3d) 0.00539 1.75621 332 N 10 dyz Ryd( 4d) 0.00009 4.36837 333 N 10 dx2y2 Ryd( 3d) 0.00000 1.41257 334 N 10 dx2y2 Ryd( 4d) 0.00000 4.08830 335 N 10 dz2 Ryd( 3d) 0.00759 2.49909 336 N 10 dz2 Ryd( 4d) 0.00011 4.44940 337 N 10 f(0) Ryd( 4f) 0.00055 5.59279 338 N 10 f(C1) Ryd( 4f) 0.00048 4.70652 339 N 10 f(S1) Ryd( 4f) 0.00048 4.70652 340 N 10 f(C2) Ryd( 4f) 0.00000 4.15940 341 N 10 f(S2) Ryd( 4f) 0.00000 4.15940 342 N 10 f(C3) Ryd( 4f) 0.00000 3.87496 343 N 10 f(S3) Ryd( 4f) 0.00000 3.87496 WARNING: 4 low occupancy (<1.9990e) core orbitals found on Fe 1 1 low occupancy (<1.9990e) core orbital found on C 5 WARNING: Population inversion found on atom Fe 1 Population inversion found on atom C 2 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom N 9 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Fe 1 -1.12079 17.97352 9.11607 0.03120 27.12079 C 2 0.84546 1.99932 3.10390 0.05132 5.15454 O 3 -0.42515 1.99975 6.38983 0.03557 8.42515 C 4 0.84546 1.99932 3.10390 0.05132 5.15454 C 5 -0.16937 1.99856 4.13480 0.03600 6.16937 C 6 0.84546 1.99932 3.10390 0.05132 5.15454 O 7 -0.42515 1.99975 6.38983 0.03557 8.42515 O 8 -0.42515 1.99975 6.38983 0.03557 8.42515 N 9 0.02179 1.99946 4.95395 0.02480 6.97821 N 10 0.00743 1.99968 4.95539 0.03750 6.99257 ======================================================================= * Total * 0.00000 35.96841 51.64141 0.39019 88.00000 Natural Population -------------------------------------------------------- Core 35.96841 ( 99.9122% of 36) Valence 51.64141 ( 99.3104% of 52) Natural Minimal Basis 87.60981 ( 99.5566% of 88) Natural Rydberg Basis 0.39019 ( 0.4434% of 88) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Fe 1 [core]4S( 0.46)3d( 7.36)4p( 1.30)4d( 0.03) C 2 [core]2S( 1.17)2p( 1.93)3S( 0.03)4p( 0.02) O 3 [core]2S( 1.69)2p( 4.70)3d( 0.03) C 4 [core]2S( 1.17)2p( 1.93)3S( 0.03)4p( 0.02) C 5 [core]2S( 1.19)2p( 2.94)4S( 0.01)4p( 0.01) C 6 [core]2S( 1.17)2p( 1.93)3S( 0.03)4p( 0.02) O 7 [core]2S( 1.69)2p( 4.70)3d( 0.03) O 8 [core]2S( 1.69)2p( 4.70)3d( 0.03) N 9 [core]2S( 1.17)2p( 3.78)3p( 0.01) N 10 [core]2S( 1.60)2p( 3.36)3p( 0.01)3d( 0.02) 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 84.33785 3.66215 18 17 0 9 3 8 0.84 2(2) 1.90 84.33785 3.66215 18 17 0 9 3 8 0.84 3(1) 1.80 85.33935 2.66065 18 17 0 9 2 4 0.84 4(2) 1.80 85.33935 2.66065 18 17 0 9 2 4 0.84 5(1) 1.70 85.33935 2.66065 18 17 0 9 2 4 0.84 6(2) 1.70 85.33935 2.66065 18 17 0 9 2 4 0.84 7(1) 1.60 86.37548 1.62452 18 19 0 7 2 2 0.38 8(2) 1.60 86.37548 1.62452 18 19 0 7 2 2 0.38 9(1) 1.50 83.51350 4.48650 18 13 0 13 0 8 1.24 10(2) 1.50 83.51350 4.48650 18 13 0 13 0 8 1.24 11(1) 1.60 86.37548 1.62452 18 19 0 7 2 2 0.38 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 4 low occupancy (<1.9990e) core orbitals found on Fe 1 1 low occupancy (<1.9990e) core orbital found on C 5 -------------------------------------------------------- Core 35.96737 ( 99.909% of 36) Valence Lewis 50.40811 ( 96.939% of 52) ================== ============================ Total Lewis 86.37548 ( 98.154% of 88) ----------------------------------------------------- Valence non-Lewis 1.46956 ( 1.670% of 88) Rydberg non-Lewis 0.15496 ( 0.176% of 88) ================== ============================ Total non-Lewis 1.62452 ( 1.846% of 88) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.95084) BD ( 1)Fe 1 - C 2 ( 28.62%) 0.5350*Fe 1 s( 21.24%)p 2.59( 54.90%)d 1.12( 23.86%) f 0.00( 0.01%)g 0.00( 0.00%) -0.0000 -0.0000 -0.0025 0.4608 0.0021 0.0054 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.6545 0.0069 0.0041 0.0000 0.0006 0.3472 0.0060 0.0004 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.3981 0.0580 -0.0049 -0.0056 -0.2749 -0.0252 0.0027 0.0052 -0.0197 -0.0007 0.0016 0.0008 -0.0037 -0.0008 0.0000 0.0000 0.0041 0.0007 -0.0092 -0.0011 -0.0000 -0.0000 0.0000 -0.0000 -0.0028 -0.0015 0.0001 -0.0000 -0.0006 -0.0004 -0.0000 0.0000 -0.0003 0.0008 -0.0000 ( 71.38%) 0.8449* C 2 s( 66.66%)p 0.50( 33.30%)d 0.00( 0.01%) f 0.00( 0.02%) 0.0003 0.8150 0.0483 -0.0011 -0.0005 0.0000 0.0000 0.0000 -0.5195 0.0247 0.0104 -0.2496 0.0062 0.0065 0.0000 0.0000 0.0000 0.0000 -0.0015 0.0087 0.0019 -0.0076 -0.0001 -0.0029 0.0065 0.0000 -0.0012 0.0102 0.0000 0.0000 0.0074 2. (1.95084) BD ( 1)Fe 1 - C 4 ( 28.62%) 0.5350*Fe 1 s( 21.24%)p 2.59( 54.90%)d 1.12( 23.86%) f 0.00( 0.01%)g 0.00( 0.00%) -0.0000 -0.0000 -0.0025 0.4608 0.0021 0.0054 -0.0000 -0.0006 -0.5668 -0.0059 -0.0036 -0.0000 -0.0003 -0.3272 -0.0034 -0.0021 0.0000 0.0006 0.3472 0.0060 0.0004 0.2380 0.0218 -0.0023 -0.0045 -0.3448 -0.0503 0.0043 0.0049 -0.1991 -0.0290 0.0025 0.0028 0.1374 0.0126 -0.0013 -0.0026 -0.0197 -0.0007 0.0016 0.0008 -0.0037 -0.0008 -0.0035 -0.0006 -0.0020 -0.0004 0.0046 0.0006 0.0080 0.0010 -0.0000 -0.0000 -0.0028 -0.0015 0.0001 0.0006 0.0003 0.0002 0.0004 0.0000 -0.0003 -0.0004 0.0007 ( 71.38%) 0.8449* C 4 s( 66.66%)p 0.50( 33.30%)d 0.00( 0.01%) f 0.00( 0.02%) 0.0003 0.8150 0.0483 -0.0011 -0.0005 0.4499 -0.0214 -0.0090 0.2598 -0.0124 -0.0052 -0.2496 0.0062 0.0065 -0.0016 0.0066 0.0013 -0.0075 0.0008 -0.0043 -0.0009 0.0038 -0.0001 -0.0029 0.0065 0.0011 0.0006 -0.0051 -0.0088 0.0000 0.0074 3. (1.90460) BD ( 1)Fe 1 - C 5 ( 25.75%) 0.5075*Fe 1 s( 35.97%)p 1.73( 62.16%)d 0.05( 1.84%) f 0.00( 0.02%)g 0.00( 0.00%) 0.0000 0.0001 0.0004 0.5996 -0.0063 -0.0138 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0033 -0.7882 0.0007 0.0180 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.1335 -0.0239 -0.0073 0.0004 -0.0143 -0.0029 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0042 0.0008 0.0025 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0001 0.0000 -0.0000 ( 74.25%) 0.8617* C 5 s( 71.38%)p 0.40( 28.52%)d 0.00( 0.09%) f 0.00( 0.01%) 0.0005 0.8446 -0.0218 0.0004 -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.5331 -0.0303 -0.0026 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0293 0.0048 0.0101 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0002 4. (1.58557) BD ( 2)Fe 1 - C 5 ( 36.78%) 0.6064*Fe 1 s( 0.00%)p 1.00( 34.90%)d 1.86( 65.08%) f 0.00( 0.02%)g 0.00( 0.00%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0083 0.5905 -0.0116 0.0087 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3593 0.0149 0.0025 -0.0025 -0.7218 -0.0014 -0.0203 -0.0040 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0144 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0048 -0.0011 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0024 0.0000 0.0000 0.0009 -0.0000 -0.0000 -0.0000 -0.0001 ( 63.22%) 0.7951* C 5 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.08%) f 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 0.0016 -0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0019 0.0019 -0.0257 -0.0106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0269 0.0000 0.0000 -0.0005 0.0000 0.0000 5. (1.58557) BD ( 3)Fe 1 - C 5 ( 36.78%) 0.6064*Fe 1 s( 0.00%)p 1.00( 34.90%)d 1.86( 65.08%) f 0.00( 0.02%)g 0.00( 0.00%) -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0083 0.5905 -0.0116 0.0087 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.7218 -0.0014 -0.0203 -0.0040 0.3593 0.0149 0.0025 -0.0025 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0144 0.0000 0.0048 -0.0011 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0024 0.0009 0.0000 -0.0000 -0.0000 0.0001 0.0000 ( 63.22%) 0.7951* C 5 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.08%) f 0.00( 0.07%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9992 0.0016 -0.0066 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0257 -0.0106 -0.0019 0.0019 0.0000 -0.0000 -0.0000 0.0000 0.0269 -0.0005 0.0000 0.0000 -0.0000 6. (1.95084) BD ( 1)Fe 1 - C 6 ( 28.62%) 0.5350*Fe 1 s( 21.24%)p 2.59( 54.90%)d 1.12( 23.86%) f 0.00( 0.01%)g 0.00( 0.00%) -0.0000 -0.0000 -0.0025 0.4608 0.0021 0.0054 0.0000 0.0006 0.5668 0.0059 0.0036 -0.0000 -0.0003 -0.3272 -0.0034 -0.0021 0.0000 0.0006 0.3472 0.0060 0.0004 -0.2380 -0.0218 0.0023 0.0045 0.3448 0.0503 -0.0043 -0.0049 -0.1991 -0.0290 0.0025 0.0028 0.1374 0.0126 -0.0013 -0.0026 -0.0197 -0.0007 0.0016 0.0008 -0.0037 -0.0008 0.0035 0.0006 -0.0020 -0.0004 0.0046 0.0006 -0.0080 -0.0010 0.0000 0.0000 -0.0028 -0.0015 0.0001 -0.0006 0.0003 0.0002 -0.0004 -0.0000 -0.0003 -0.0004 -0.0007 ( 71.38%) 0.8449* C 6 s( 66.66%)p 0.50( 33.30%)d 0.00( 0.01%) f 0.00( 0.02%) 0.0003 0.8150 0.0483 -0.0011 -0.0005 -0.4499 0.0214 0.0090 0.2598 -0.0124 -0.0052 -0.2496 0.0062 0.0065 0.0016 -0.0066 -0.0013 0.0075 0.0008 -0.0043 -0.0009 0.0038 -0.0001 -0.0029 0.0065 -0.0011 0.0006 -0.0051 0.0088 -0.0000 0.0074 7. (1.99806) BD ( 1) C 2 - O 3 ( 29.08%) 0.5393* C 2 s( 29.27%)p 2.41( 70.59%)d 0.00( 0.12%) f 0.00( 0.03%) -0.0001 0.5193 -0.1517 0.0026 0.0014 0.0000 0.0000 0.0000 0.4679 0.0454 -0.0008 0.6959 0.0235 0.0047 0.0000 0.0000 0.0000 0.0000 0.0288 -0.0082 -0.0089 0.0090 0.0093 0.0045 -0.0071 0.0000 -0.0020 -0.0101 0.0000 0.0000 -0.0100 ( 70.92%) 0.8421* O 3 s( 40.83%)p 1.43( 58.42%)d 0.02( 0.71%) f 0.00( 0.03%) 0.0000 0.6390 -0.0018 0.0031 0.0002 0.0000 0.0000 0.0000 -0.7595 0.0129 0.0043 0.0850 0.0063 0.0020 0.0000 0.0000 0.0000 0.0000 0.0358 0.0015 -0.0670 -0.0010 -0.0370 -0.0001 0.0069 0.0000 0.0062 0.0089 0.0000 0.0000 0.0112 8. (1.99798) BD ( 2) C 2 - O 3 ( 25.15%) 0.5015* C 2 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) f 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0025 0.0093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0424 0.0016 0.0218 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0030 0.0048 0.0000 ( 74.85%) 0.8652* O 3 s( 0.00%)p 1.00( 99.43%)d 0.01( 0.54%) f 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9972 -0.0006 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0662 0.0008 -0.0320 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0103 -0.0126 0.0000 9. (1.99694) BD ( 3) C 2 - O 3 ( 25.69%) 0.5069* C 2 s( 6.41%)p14.57( 93.38%)d 0.03( 0.20%) f 0.00( 0.01%) 0.0001 -0.2440 0.0677 0.0013 -0.0007 0.0000 0.0000 0.0000 -0.6981 -0.0239 -0.0038 0.6675 -0.0141 0.0064 0.0000 0.0000 0.0000 0.0000 0.0181 0.0039 0.0246 -0.0038 0.0326 0.0006 0.0038 0.0000 -0.0042 0.0064 0.0000 0.0000 0.0017 ( 74.31%) 0.8620* O 3 s( 8.51%)p10.69( 90.89%)d 0.07( 0.57%) f 0.00( 0.03%) -0.0000 -0.2916 0.0011 -0.0010 -0.0002 0.0000 0.0000 0.0000 -0.1411 -0.0059 -0.0022 0.9429 -0.0036 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0654 -0.0002 -0.0020 0.0010 -0.0382 0.0006 -0.0032 0.0000 0.0132 -0.0089 0.0000 0.0000 0.0012 10. (1.99806) BD ( 1) C 4 - O 7 ( 29.08%) 0.5393* C 4 s( 29.27%)p 2.41( 70.59%)d 0.00( 0.12%) f 0.00( 0.03%) -0.0001 0.5193 -0.1517 0.0026 0.0014 -0.4052 -0.0393 0.0007 -0.2339 -0.0227 0.0004 0.6959 0.0235 0.0047 0.0077 -0.0078 -0.0250 0.0071 -0.0144 0.0041 0.0045 -0.0045 0.0093 0.0045 -0.0071 0.0017 0.0010 0.0050 0.0087 0.0000 -0.0100 ( 70.92%) 0.8421* O 7 s( 40.83%)p 1.43( 58.42%)d 0.02( 0.71%) f 0.00( 0.03%) 0.0000 0.6390 -0.0018 0.0031 0.0002 0.6577 -0.0112 -0.0037 0.3797 -0.0065 -0.0021 0.0850 0.0063 0.0020 0.0580 0.0008 -0.0310 -0.0013 -0.0179 -0.0007 0.0335 0.0005 -0.0370 -0.0001 0.0069 -0.0054 -0.0031 -0.0044 -0.0077 -0.0000 0.0112 11. (1.99798) BD ( 2) C 4 - O 7 ( 25.15%) 0.5015* C 4 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) f 0.00( 0.00%) 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.4994 0.0013 -0.0046 0.8650 -0.0022 0.0080 0.0000 -0.0000 0.0000 -0.0212 -0.0008 -0.0109 -0.0010 0.0189 0.0018 0.0367 0.0014 0.0000 0.0000 0.0000 -0.0001 0.0001 -0.0026 0.0015 0.0048 0.0000 ( 74.85%) 0.8652* O 7 s( 0.00%)p 1.00( 99.43%)d 0.01( 0.54%) f 0.00( 0.03%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.4986 0.0003 0.0001 0.8636 -0.0005 -0.0003 0.0000 -0.0000 -0.0000 0.0331 -0.0004 0.0160 -0.0001 -0.0278 0.0002 -0.0574 0.0007 -0.0000 0.0000 -0.0000 0.0001 -0.0001 0.0089 -0.0051 -0.0126 0.0000 12. (1.99694) BD ( 3) C 4 - O 7 ( 25.69%) 0.5069* C 4 s( 6.41%)p14.57( 93.38%)d 0.03( 0.20%) f 0.00( 0.01%) 0.0001 -0.2440 0.0677 0.0013 -0.0007 0.6046 0.0207 0.0033 0.3491 0.0120 0.0019 0.6675 -0.0141 0.0064 -0.0213 0.0033 -0.0157 -0.0034 -0.0091 -0.0020 -0.0123 0.0019 0.0326 0.0006 0.0038 0.0036 0.0021 -0.0032 -0.0055 -0.0000 0.0017 ( 74.31%) 0.8620* O 7 s( 8.51%)p10.69( 90.89%)d 0.07( 0.57%) f 0.00( 0.03%) -0.0000 -0.2916 0.0011 -0.0010 -0.0002 0.1222 0.0051 0.0019 0.0705 0.0030 0.0011 0.9429 -0.0036 -0.0014 0.0018 -0.0009 0.0566 0.0001 0.0327 0.0001 0.0010 -0.0005 -0.0382 0.0006 -0.0032 -0.0114 -0.0066 0.0045 0.0077 0.0000 0.0012 13. (1.99208) BD ( 1) C 5 - N 9 ( 32.85%) 0.5731* C 5 s( 29.10%)p 2.43( 70.84%)d 0.00( 0.06%) f 0.00( 0.00%) -0.0003 0.5308 0.0965 -0.0011 0.0002 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.8400 -0.0445 -0.0274 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0051 0.0237 -0.0015 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0001 ( 67.15%) 0.8195* N 9 s( 55.09%)p 0.81( 44.88%)d 0.00( 0.02%) f 0.00( 0.01%) -0.0001 0.7416 0.0314 0.0010 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6696 0.0126 -0.0171 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0126 -0.0017 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 14. (1.99806) BD ( 1) C 6 - O 8 ( 29.08%) 0.5393* C 6 s( 29.27%)p 2.41( 70.59%)d 0.00( 0.12%) f 0.00( 0.03%) 0.0001 -0.5193 0.1517 -0.0026 -0.0014 -0.4052 -0.0393 0.0007 0.2339 0.0227 -0.0004 -0.6959 -0.0235 -0.0047 0.0077 -0.0078 -0.0250 0.0071 0.0144 -0.0041 -0.0045 0.0045 -0.0093 -0.0045 0.0071 0.0017 -0.0010 -0.0050 0.0087 0.0000 0.0100 ( 70.92%) 0.8421* O 8 s( 40.83%)p 1.43( 58.42%)d 0.02( 0.71%) f 0.00( 0.03%) -0.0000 -0.6390 0.0018 -0.0031 -0.0002 0.6577 -0.0112 -0.0037 -0.3797 0.0065 0.0021 -0.0850 -0.0063 -0.0020 0.0580 0.0008 -0.0310 -0.0013 0.0179 0.0007 -0.0335 -0.0005 0.0370 0.0001 -0.0069 -0.0054 0.0031 0.0044 -0.0077 0.0000 -0.0112 15. (1.99798) BD ( 2) C 6 - O 8 ( 25.15%) 0.5015* C 6 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) f 0.00( 0.00%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.4994 -0.0013 0.0046 0.8650 -0.0022 0.0080 0.0000 -0.0000 0.0000 0.0212 0.0008 0.0109 0.0010 0.0189 0.0018 0.0367 0.0014 0.0000 0.0000 0.0000 0.0001 0.0001 -0.0026 -0.0015 -0.0048 0.0000 ( 74.85%) 0.8652* O 8 s( 0.00%)p 1.00( 99.43%)d 0.01( 0.54%) f 0.00( 0.03%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.4986 -0.0003 -0.0001 0.8636 -0.0005 -0.0003 0.0000 -0.0000 -0.0000 -0.0331 0.0004 -0.0160 0.0001 -0.0278 0.0002 -0.0574 0.0007 -0.0000 0.0000 -0.0000 -0.0001 -0.0001 0.0089 0.0051 0.0126 0.0000 16. (1.99694) BD ( 3) C 6 - O 8 ( 25.69%) 0.5069* C 6 s( 6.41%)p14.57( 93.38%)d 0.03( 0.20%) f 0.00( 0.01%) 0.0001 -0.2440 0.0677 0.0013 -0.0007 -0.6046 -0.0207 -0.0033 0.3491 0.0120 0.0019 0.6675 -0.0141 0.0064 0.0213 -0.0033 0.0157 0.0034 -0.0091 -0.0020 -0.0123 0.0019 0.0326 0.0006 0.0038 -0.0036 0.0021 -0.0032 0.0055 0.0000 0.0017 ( 74.31%) 0.8620* O 8 s( 8.51%)p10.69( 90.89%)d 0.07( 0.57%) f 0.00( 0.03%) -0.0000 -0.2916 0.0011 -0.0010 -0.0002 -0.1222 -0.0051 -0.0019 0.0705 0.0030 0.0011 0.9429 -0.0036 -0.0014 -0.0018 0.0009 -0.0566 -0.0001 0.0327 0.0001 0.0010 -0.0005 -0.0382 0.0006 -0.0032 0.0114 -0.0066 0.0045 -0.0077 -0.0000 0.0012 17. (1.99603) BD ( 1) N 9 - N 10 ( 55.71%) 0.7464* N 9 s( 45.00%)p 1.22( 54.93%)d 0.00( 0.04%) f 0.00( 0.02%) -0.0001 0.6697 -0.0397 -0.0022 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7406 0.0290 -0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0189 -0.0091 -0.0153 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 ( 44.29%) 0.6655* N 10 s( 34.61%)p 1.87( 64.77%)d 0.02( 0.57%) f 0.00( 0.04%) 0.0000 0.5855 -0.0568 0.0034 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8034 -0.0480 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0752 0.0083 0.0212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.97072) BD ( 2) N 9 - N 10 ( 55.72%) 0.7465* N 9 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.04%) f 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0105 0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0192 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0182 0.0000 0.0000 0.0001 0.0000 0.0000 ( 44.28%) 0.6654* N 10 s( 0.00%)p 1.00( 99.46%)d 0.01( 0.51%) f 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9970 -0.0228 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0714 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0180 0.0000 0.0000 -0.0000 0.0000 0.0000 19. (1.97072) BD ( 3) N 9 - N 10 ( 55.72%) 0.7465* N 9 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.04%) f 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0105 0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0192 0.0070 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0182 0.0001 0.0000 0.0000 0.0000 ( 44.28%) 0.6654* N 10 s( 0.00%)p 1.00( 99.46%)d 0.01( 0.51%) f 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9970 -0.0228 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0714 0.0027 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0180 -0.0000 0.0000 0.0000 0.0000 20. (2.00000) CR ( 1)Fe 1 s(100.00%) 1.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 21. (1.99999) CR ( 2)Fe 1 s(100.00%) -0.0000 1.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 22. (1.98692) CR ( 3)Fe 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) -0.0000 -0.0000 1.0000 0.0031 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0032 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0024 0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 23. (2.00000) CR ( 4)Fe 1 s( 0.00%)p 1.00(100.00%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99560) CR ( 5)Fe 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0056 0.0001 -0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0028 -0.0001 -0.0000 0.0000 0.0055 -0.0000 0.0002 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 25. (2.00000) CR ( 6)Fe 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 26. (1.99560) CR ( 7)Fe 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0056 0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0055 -0.0000 0.0002 0.0000 -0.0028 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 27. (2.00000) CR ( 8)Fe 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 28. (1.99436) CR ( 9)Fe 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0013 0.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.0000 -0.0037 0.0001 0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0028 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 29. (1.99932) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0000 0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 30. (1.99975) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 31. (1.99932) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0002 -0.0000 0.0000 -0.0001 -0.0000 0.0000 0.0001 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 32. (1.99859) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0005 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99932) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 0.0000 0.0002 0.0000 -0.0000 -0.0001 -0.0000 0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 34. (1.99975) CR ( 1) O 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0000 -0.0003 -0.0000 -0.0000 -0.0001 -0.0000 -0.0000 0.0002 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 35. (1.99975) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0000 0.0003 0.0000 0.0000 -0.0001 -0.0000 -0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 36. (1.99946) CR ( 1) N 9 s(100.00%) 1.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 37. (1.99967) CR ( 1) N 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (1.91118) LP ( 1)Fe 1 s( 0.00%)p 1.00( 0.46%)d99.99( 99.53%) f 0.02( 0.01%)g 0.00( 0.00%) 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0674 -0.0046 0.0027 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8694 -0.0465 -0.0029 -0.0004 0.4872 -0.0023 -0.0020 0.0037 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0020 0.0005 -0.0000 -0.0000 0.0000 0.0000 0.0095 -0.0008 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0013 0.0000 0.0000 0.0008 -0.0000 -0.0000 -0.0000 -0.0002 39. (1.91118) LP ( 2)Fe 1 s( 0.00%)p 1.00( 0.46%)d99.99( 99.53%) f 0.02( 0.01%)g 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0001 0.0674 -0.0046 0.0027 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.4872 -0.0023 -0.0020 0.0037 0.8694 -0.0465 -0.0029 -0.0004 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0020 0.0005 0.0095 -0.0008 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0013 0.0008 0.0000 -0.0000 -0.0000 0.0002 0.0000 40. (1.83928) LP ( 3)Fe 1 s( 0.28%)p 5.79( 1.64%)d99.99( 98.07%) f 0.02( 0.01%)g 0.00( 0.00%) 0.0000 0.0001 0.0027 0.0526 0.0077 -0.0005 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0033 -0.1265 0.0192 0.0046 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.9898 -0.0327 0.0014 -0.0011 0.0036 -0.0020 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0059 0.0009 -0.0018 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0003 -0.0000 0.0000 41. (1.97991) LP ( 1) O 3 s( 50.53%)p 0.98( 49.30%)d 0.00( 0.17%) f 0.00( 0.00%) -0.0005 0.7108 0.0021 -0.0022 -0.0002 0.0000 0.0000 0.0000 0.6287 0.0057 0.0044 0.3124 0.0035 0.0022 0.0000 0.0000 0.0000 0.0000 -0.0285 -0.0001 0.0290 0.0000 0.0086 -0.0000 -0.0028 0.0000 -0.0001 -0.0043 0.0000 0.0000 -0.0035 42. (1.97991) LP ( 1) O 7 s( 50.53%)p 0.98( 49.30%)d 0.00( 0.17%) f 0.00( 0.00%) -0.0005 0.7108 0.0021 -0.0022 -0.0002 -0.5445 -0.0050 -0.0038 -0.3144 -0.0029 -0.0022 0.3124 0.0035 0.0022 -0.0252 -0.0000 0.0247 0.0001 0.0142 0.0000 -0.0145 -0.0000 0.0086 -0.0000 -0.0028 0.0001 0.0000 0.0021 0.0037 0.0000 -0.0035 43. (1.97991) LP ( 1) O 8 s( 50.53%)p 0.98( 49.30%)d 0.00( 0.17%) f 0.00( 0.00%) -0.0005 0.7108 0.0021 -0.0022 -0.0002 0.5445 0.0050 0.0038 -0.3144 -0.0029 -0.0022 0.3124 0.0035 0.0022 0.0252 0.0000 -0.0247 -0.0001 0.0142 0.0000 -0.0145 -0.0000 0.0086 -0.0000 -0.0028 -0.0001 0.0000 0.0021 -0.0037 -0.0000 -0.0035 44. (1.97003) LP ( 1) N 10 s( 65.51%)p 0.52( 34.36%)d 0.00( 0.13%) f 0.00( 0.01%) -0.0006 0.8092 0.0171 -0.0013 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5860 -0.0141 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0354 0.0043 -0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 45. (0.00228) RY*( 1)Fe 1 s( 0.00%)p 1.00( 0.69%)d99.99( 99.26%) f 0.07( 0.05%)g 0.00( 0.00%) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0394 0.0730 -0.0066 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0348 0.4986 -0.0777 0.0921 -0.0054 0.8446 -0.1042 0.0637 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0086 -0.0107 0.0000 0.0000 -0.0000 -0.0000 -0.0109 -0.0143 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0018 -0.0000 -0.0000 -0.0004 0.0000 0.0000 0.0000 -0.0029 46. (0.00228) RY*( 2)Fe 1 s( 0.00%)p 1.00( 0.69%)d99.99( 99.26%) f 0.07( 0.05%)g 0.00( 0.00%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0394 0.0730 -0.0066 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0054 0.8446 -0.1042 0.0637 0.0348 0.4986 -0.0777 0.0921 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.0107 -0.0109 -0.0143 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0018 -0.0004 -0.0000 0.0000 0.0000 0.0029 -0.0000 47. (0.00146) RY*( 3)Fe 1 s( 1.62%)p 0.79( 1.29%)d59.84( 97.03%) f 0.04( 0.06%)g 0.00( 0.00%) -0.0000 -0.0000 -0.0000 0.0158 0.0899 -0.0888 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0209 0.0990 -0.0513 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0263 0.9664 -0.1351 0.1320 0.0172 -0.0058 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0062 -0.0154 -0.0022 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0016 0.0000 -0.0000 48. (0.00072) RY*( 4)Fe 1 s( 0.00%)p 1.00( 4.62%)d20.44( 94.49%) f 0.19( 0.88%)g 0.00( 0.01%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0462 -0.1772 -0.1126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0568 -0.4822 0.0492 0.0803 0.0063 0.8239 0.0208 0.1452 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0771 -0.0114 0.0516 0.0072 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0061 0.0071 0.0000 -0.0000 -0.0000 -0.0003 0.0000 49. (0.00072) RY*( 5)Fe 1 s( 0.00%)p 1.00( 4.62%)d20.44( 94.49%) f 0.19( 0.88%)g 0.00( 0.01%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0462 -0.1772 -0.1126 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0063 0.8239 0.0208 0.1452 0.0568 -0.4822 0.0492 0.0803 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0771 -0.0114 -0.0000 -0.0000 0.0000 0.0000 0.0516 0.0072 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0061 0.0000 0.0000 0.0071 -0.0000 -0.0000 -0.0000 0.0003 50. (0.00046) RY*( 6)Fe 1 s( 53.43%)p 0.74( 39.72%)d 0.09( 4.68%) f 0.04( 2.14%)g 0.00( 0.03%) 0.0000 0.0000 0.0000 -0.0117 0.7228 -0.1082 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0016 0.6269 0.0646 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0220 -0.1483 -0.1461 -0.0547 -0.1252 -0.0367 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0656 0.0067 0.0171 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0042 0.0000 0.0000 51. (0.00017) RY*( 7)Fe 1 s( 48.66%)p 0.72( 35.01%)d 0.20( 9.59%) f 0.14( 6.70%)g 0.00( 0.04%) 0.0000 0.0000 -0.0000 -0.0118 -0.3188 0.6204 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0043 0.4374 0.3984 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0057 0.0439 0.1184 0.2828 -0.2313 -0.0139 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.1081 -0.0394 0.0184 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0104 -0.0000 -0.0000 52. (0.00010) RY*( 8)Fe 1 s( 0.00%)p 1.00( 77.74%)d 0.27( 20.71%) f 0.02( 1.55%)g 0.00( 0.00%) -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0085 0.7358 -0.4857 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0022 -0.1065 -0.1689 -0.3597 0.0098 0.1005 -0.0556 -0.1568 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0564 0.1069 -0.0228 0.0184 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0025 -0.0048 0.0000 -0.0000 -0.0000 -0.0028 0.0000 53. (0.00010) RY*( 9)Fe 1 s( 0.00%)p 1.00( 77.74%)d 0.27( 20.71%) f 0.02( 1.55%)g 0.00( 0.00%) 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0085 0.7358 -0.4857 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0098 0.1005 -0.0556 -0.1568 0.0022 -0.1065 -0.1689 -0.3597 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0564 0.1069 -0.0000 -0.0000 0.0000 0.0000 -0.0228 0.0184 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0025 0.0000 0.0000 -0.0048 -0.0000 -0.0000 -0.0000 0.0028 54. (0.00006) RY*(10)Fe 1 s( 10.31%)p 1.52( 15.70%)d 2.11( 21.74%) f 5.00( 51.54%)g 0.07( 0.71%) 55. (0.00004) RY*(11)Fe 1 s( 53.05%)p 0.41( 21.71%)d 0.37( 19.60%) f 0.09( 4.66%)g 0.02( 0.99%) 56. (0.00002) RY*(12)Fe 1 s( 0.00%)p 1.00( 88.83%)d 0.11( 9.48%) f 0.02( 1.58%)g 0.00( 0.10%) 57. (0.00003) RY*(13)Fe 1 s( 9.71%)p 1.16( 11.25%)d 5.50( 53.38%) f 2.64( 25.64%)g 0.00( 0.01%) 58. (0.00002) RY*(14)Fe 1 s( 0.00%)p 1.00( 88.76%)d 0.11( 9.58%) f 0.02( 1.56%)g 0.00( 0.10%) 59. (0.00002) RY*(15)Fe 1 s( 0.00%)p 1.00( 1.11%)d17.95( 19.94%) f71.04( 78.91%)g 0.03( 0.04%) 60. (0.00002) RY*(16)Fe 1 s( 0.00%)p 1.00( 1.18%)d16.79( 19.84%) f66.81( 78.94%)g 0.03( 0.04%) 61. (0.00000) RY*(17)Fe 1 s( 0.00%)p 1.00( 17.23%)d 4.42( 76.13%) f 0.38( 6.63%)g 0.00( 0.00%) 62. (0.00000) RY*(18)Fe 1 s( 0.00%)p 1.00( 2.92%)d31.65( 92.38%) f 1.61( 4.70%)g 0.00( 0.00%) 63. (0.00000) RY*(19)Fe 1 s( 0.00%)p 1.00( 0.71%)d99.99( 98.15%) f 1.60( 1.14%)g 0.00( 0.00%) 64. (0.00000) RY*(20)Fe 1 s( 0.00%)p 1.00( 3.74%)d24.87( 92.96%) f 0.88( 3.30%)g 0.00( 0.00%) 65. (0.00001) RY*(21)Fe 1 s( 18.99%)p 3.74( 71.06%)d 0.40( 7.64%) f 0.12( 2.30%)g 0.00( 0.00%) 66. (0.00000) RY*(22)Fe 1 s( 1.82%)p 1.69( 3.07%)d43.83( 79.83%) f 8.39( 15.27%)g 0.00( 0.00%) 67. (0.00000) RY*(23)Fe 1 s( 0.00%)p 1.00( 2.15%)d38.82( 83.28%) f 6.79( 14.57%)g 0.00( 0.00%) 68. (0.00000) RY*(24)Fe 1 s( 0.00%)p 1.00( 17.96%)d 4.25( 76.24%) f 0.32( 5.80%)g 0.00( 0.00%) 69. (0.00000) RY*(25)Fe 1 s( 0.17%)p 4.87( 0.81%)d24.25( 4.04%) f99.99( 94.98%)g 0.00( 0.00%) 70. (0.00000) RY*(26)Fe 1 s( 0.00%)p 1.00( 1.66%)d 2.63( 4.37%) f56.49( 93.97%) 71. (0.00000) RY*(27)Fe 1 s( 0.00%)p 1.00( 1.61%)d 0.22( 0.35%) f60.97( 98.04%)g 0.00( 0.00%) 72. (0.00000) RY*(28)Fe 1 s( 0.00%)p 1.00( 1.59%)d 2.82( 4.49%) f59.08( 93.92%) 73. (0.00000) RY*(29)Fe 1 s( 0.00%)p 1.00( 1.60%)d 0.23( 0.37%) f61.46( 98.04%)g 0.00( 0.00%) 74. (0.00000) RY*(30)Fe 1 s( 0.00%)p 1.00( 0.51%)d99.99( 98.60%) f 1.74( 0.89%)g 0.00( 0.00%) 75. (0.00000) RY*(31)Fe 1 s( 0.00%)p 1.00( 0.45%)d 1.23( 0.56%) f99.99( 98.99%) 76. (0.00000) RY*(32)Fe 1 s( 0.00%)p 1.00( 1.96%)d42.44( 83.11%) f 7.63( 14.93%)g 0.00( 0.00%) 77. (0.00000) RY*(33)Fe 1 s( 0.00%)p 1.00( 0.48%)d 1.14( 0.55%) f99.99( 98.98%)g 0.00( 0.00%) 78. (0.00000) RY*(34)Fe 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 79. (0.00000) RY*(35)Fe 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 80. (0.00000) RY*(36)Fe 1 s( 1.63%)p 0.04( 0.06%)d 0.89( 1.45%) f59.58( 96.86%)g 0.00( 0.00%) 81. (0.00000) RY*(37)Fe 1 s( 0.36%)p 0.66( 0.24%)d 0.60( 0.22%) f99.99( 99.19%)g 0.00( 0.00%) 82. (0.00000) RY*(38)Fe 1 s( 0.13%)p 0.55( 0.07%)d 4.60( 0.58%) f 4.03( 0.51%)g99.99( 98.71%) 83. (0.00000) RY*(39)Fe 1 s( 0.00%)p 1.00( 0.07%)d 0.08( 0.01%) f 0.27( 0.02%)g99.99( 99.90%) 84. (0.00000) RY*(40)Fe 1 s( 0.00%)p 1.00( 0.07%)d 0.08( 0.01%) f 0.25( 0.02%)g99.99( 99.90%) 85. (0.00000) RY*(41)Fe 1 s( 0.00%)p 1.00( 0.02%)d 0.31( 0.01%) f 0.19( 0.00%)g99.99( 99.97%) 86. (0.00000) RY*(42)Fe 1 s( 0.00%)p 1.00( 0.02%)d 0.32( 0.01%) f 0.18( 0.00%)g99.99( 99.97%) 87. (0.00000) RY*(43)Fe 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 0.00( 0.00%)g 1.00(100.00%) 88. (0.00000) RY*(44)Fe 1 s( 0.17%)p 0.27( 0.05%)d 1.03( 0.18%) f 0.62( 0.11%)g99.99( 99.50%) 89. (0.00000) RY*(45)Fe 1 s( 0.00%)p 1.00( 0.02%)d 0.14( 0.00%) f 0.48( 0.01%)g99.99( 99.97%) 90. (0.00000) RY*(46)Fe 1 s( 0.00%)p 1.00( 0.02%)d 0.14( 0.00%) f 0.47( 0.01%)g99.99( 99.97%) 91. (0.01678) RY*( 1) C 2 s( 41.99%)p 1.37( 57.61%)d 0.01( 0.25%) f 0.00( 0.15%) 0.0000 0.0776 0.6430 0.0157 0.0150 -0.0000 -0.0000 -0.0000 0.1205 -0.6868 0.0505 0.0585 -0.2893 0.0153 -0.0000 -0.0000 -0.0000 -0.0000 -0.0241 0.0272 0.0082 -0.0321 -0.0049 -0.0102 0.0165 -0.0000 0.0059 0.0252 -0.0000 -0.0000 0.0237 92. (0.00367) RY*( 2) C 2 s( 28.41%)p 2.44( 69.22%)d 0.05( 1.53%) f 0.03( 0.83%) 0.0000 0.0068 0.5329 -0.0061 -0.0001 0.0000 0.0000 0.0000 0.0586 0.1713 -0.0145 0.0370 0.8111 -0.0051 0.0000 0.0000 0.0000 0.0000 -0.0937 0.0386 0.0513 0.0150 -0.0470 -0.0018 -0.0425 0.0000 0.0439 -0.0600 0.0000 0.0000 -0.0317 93. (0.00296) RY*( 3) C 2 s( 0.00%)p 1.00( 96.19%)d 0.03( 2.91%) f 0.01( 0.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0109 0.9805 -0.0166 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1565 0.0010 -0.0526 0.0428 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0108 0.0000 0.0000 0.0532 -0.0781 0.0000 94. (0.00148) RY*( 4) C 2 s( 25.57%)p 2.83( 72.39%)d 0.08( 2.00%) f 0.00( 0.03%) 0.0000 0.0046 0.4935 0.1101 0.0047 0.0000 0.0000 0.0000 0.0640 0.6887 0.0363 0.0359 -0.4788 -0.1165 0.0000 0.0000 0.0000 0.0000 -0.0375 0.0226 -0.0283 -0.1061 -0.0034 -0.0779 0.0002 0.0000 0.0120 -0.0066 0.0000 0.0000 -0.0110 95. (0.00086) RY*( 5) C 2 s( 0.84%)p 5.18( 4.34%)d99.88( 83.63%) f13.37( 11.19%) 0.0000 -0.0011 0.0793 0.0420 0.0178 0.0000 0.0000 0.0000 0.0303 0.0469 0.0257 -0.0369 0.0367 0.1922 0.0000 0.0000 0.0000 0.0000 0.5816 0.0909 0.3144 -0.0070 0.6226 0.0576 -0.0236 0.0000 -0.3068 0.0866 0.0000 0.0000 -0.0988 96. (0.00078) RY*( 6) C 2 s( 0.00%)p 1.00( 3.77%)d21.38( 80.52%) f 4.17( 15.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0442 0.1834 0.0454 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7770 0.2028 0.3990 0.0328 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0214 0.0000 0.0000 -0.2250 0.3257 0.0000 97. (0.00010) RY*( 7) C 2 s( 8.40%)p 1.96( 16.44%)d 8.17( 68.57%) f 0.78( 6.59%) 98. (0.00008) RY*( 8) C 2 s( 0.00%)p 1.00( 1.22%)d78.80( 96.11%) f 2.19( 2.68%) 99. (0.00007) RY*( 9) C 2 s( 11.46%)p 1.21( 13.88%)d 6.11( 70.03%) f 0.40( 4.64%) 100. (0.00004) RY*(10) C 2 s( 66.70%)p 0.18( 12.15%)d 0.25( 16.68%) f 0.07( 4.47%) 101. (0.00002) RY*(11) C 2 s( 0.00%)p 1.00( 97.00%)d 0.01( 1.39%) f 0.02( 1.61%) 102. (0.00000) RY*(12) C 2 s( 93.91%)p 0.00( 0.29%)d 0.06( 5.78%) f 0.00( 0.02%) 103. (0.00000) RY*(13) C 2 s( 0.00%)p 1.00( 0.44%)d99.99( 99.56%) f 0.00( 0.00%) 104. (0.00001) RY*(14) C 2 s( 0.26%)p99.99( 81.30%)d69.02( 18.21%) f 0.86( 0.23%) 105. (0.00000) RY*(15) C 2 s( 0.91%)p25.03( 22.88%)d83.08( 75.95%) f 0.29( 0.26%) 106. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 0.20%)d99.99( 99.80%) f 0.01( 0.00%) 107. (0.00001) RY*(17) C 2 s( 15.04%)p 0.37( 5.64%)d 5.25( 78.93%) f 0.03( 0.39%) 108. (0.00001) RY*(18) C 2 s( 2.57%)p11.82( 30.31%)d26.08( 66.89%) f 0.09( 0.23%) 109. (0.00001) RY*(19) C 2 s( 1.11%)p 8.81( 9.77%)d79.43( 88.09%) f 0.94( 1.04%) 110. (0.00000) RY*(20) C 2 s( 0.20%)p 4.15( 0.82%)d11.93( 2.35%) f99.99( 96.63%) 111. (0.00000) RY*(21) C 2 s( 0.00%)p 1.00( 0.02%)d26.52( 0.50%) f99.99( 99.48%) 112. (0.00000) RY*(22) C 2 s( 0.02%)p20.19( 0.39%)d99.99( 9.84%) f99.99( 89.75%) 113. (0.00000) RY*(23) C 2 s( 0.13%)p27.39( 3.69%)d47.96( 6.47%) f99.99( 89.71%) 114. (0.00000) RY*(24) C 2 s( 0.00%)p 1.00( 0.29%)d26.57( 7.75%) f99.99( 91.96%) 115. (0.00000) RY*(25) C 2 s( 0.00%)p 1.00( 1.11%)d10.13( 11.24%) f79.00( 87.65%) 116. (0.00000) RY*(26) C 2 s( 0.15%)p11.06( 1.61%)d30.67( 4.45%) f99.99( 93.80%) 117. (0.00128) RY*( 1) O 3 s( 78.24%)p 0.09( 7.26%)d 0.18( 14.47%) f 0.00( 0.03%) 0.0000 0.0103 0.8843 0.0167 0.0017 0.0000 0.0000 0.0000 -0.0340 -0.0030 0.2393 -0.0157 -0.0175 0.1166 0.0000 0.0000 0.0000 0.0000 -0.2484 -0.0185 0.2748 0.0099 0.0837 0.0014 -0.0070 0.0000 0.0023 -0.0124 0.0000 0.0000 -0.0099 118. (0.00095) RY*( 2) O 3 s( 0.11%)p99.99( 97.68%)d19.80( 2.12%) f 0.94( 0.10%) 0.0000 -0.0012 0.0255 0.0201 -0.0037 0.0000 0.0000 0.0000 -0.0013 -0.4137 0.0298 0.0051 0.8918 -0.0969 0.0000 0.0000 0.0000 0.0000 0.0503 0.0751 0.0183 0.0500 0.0486 0.0882 0.0019 0.0000 0.0264 -0.0033 0.0000 0.0000 0.0170 119. (0.00079) RY*( 3) O 3 s( 0.00%)p 1.00( 97.44%)d 0.02( 2.35%) f 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0035 0.9802 -0.1162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0454 0.1303 0.0225 0.0625 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0302 -0.0351 0.0000 120. (0.00022) RY*( 4) O 3 s( 5.88%)p10.31( 60.61%)d 5.42( 31.88%) f 0.28( 1.63%) -0.0000 -0.0317 0.2301 0.0697 0.0020 0.0000 0.0000 0.0000 0.0514 0.7067 0.0720 0.0275 0.3114 0.0348 0.0000 0.0000 0.0000 0.0000 0.4031 -0.0026 -0.3822 -0.0047 -0.1008 -0.0049 0.0572 0.0000 -0.0004 0.0888 0.0000 0.0000 0.0716 121. (0.00004) RY*( 5) O 3 s( 40.20%)p 0.46( 18.58%)d 1.02( 41.18%) f 0.00( 0.04%) 122. (0.00001) RY*( 6) O 3 s( 0.00%)p 1.00( 0.65%)d99.99( 99.26%) f 0.15( 0.10%) 123. (0.00001) RY*( 7) O 3 s( 24.74%)p 3.02( 74.82%)d 0.02( 0.43%) f 0.00( 0.00%) 124. (0.00000) RY*( 8) O 3 s( 0.00%)p 1.00(100.00%) 125. (0.00000) RY*( 9) O 3 s( 1.80%)p54.48( 98.08%)d 0.07( 0.12%) f 0.00( 0.00%) 126. (0.00000) RY*(10) O 3 s( 99.83%)p 0.00( 0.05%)d 0.00( 0.12%) f 0.00( 0.00%) 127. (0.00000) RY*(11) O 3 s( 0.00%)p 1.00( 1.72%)d57.29( 98.28%) f 0.00( 0.00%) 128. (0.00001) RY*(12) O 3 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) f 0.00( 0.00%) 129. (0.00000) RY*(13) O 3 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 130. (0.00000) RY*(14) O 3 s( 40.14%)p 0.55( 22.03%)d 0.94( 37.83%) f 0.00( 0.00%) 131. (0.00000) RY*(15) O 3 s( 0.03%)p20.74( 0.57%)d99.99( 99.40%) f 0.00( 0.00%) 132. (0.00001) RY*(16) O 3 s( 3.83%)p 4.01( 15.35%)d21.11( 80.82%) f 0.00( 0.00%) 133. (0.00000) RY*(17) O 3 s( 0.07%)p 4.01( 0.26%)d99.99( 99.67%) f 0.00( 0.00%) 134. (0.00001) RY*(18) O 3 s( 5.21%)p 0.78( 4.08%)d17.41( 90.71%) f 0.00( 0.00%) 135. (0.00000) RY*(19) O 3 s( 0.00%)p 1.00( 0.77%)d99.99( 99.23%) f 0.00( 0.00%) 136. (0.00000) RY*(20) O 3 s( 0.01%)p 1.00( 0.22%)d 0.56( 0.12%) f99.99( 99.65%) 137. (0.00000) RY*(21) O 3 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 138. (0.00000) RY*(22) O 3 s( 0.00%)p 1.00( 0.09%)d 0.04( 0.00%) f99.99( 99.90%) 139. (0.00000) RY*(23) O 3 s( 0.02%)p29.25( 0.54%)d15.04( 0.28%) f99.99( 99.16%) 140. (0.00000) RY*(24) O 3 s( 0.00%)p 1.00( 0.10%)d 0.49( 0.05%) f99.99( 99.86%) 141. (0.00000) RY*(25) O 3 s( 0.00%)p 1.00( 0.13%)d 0.45( 0.06%) f99.99( 99.81%) 142. (0.00000) RY*(26) O 3 s( 0.03%)p15.45( 0.39%)d 6.43( 0.16%) f99.99( 99.42%) 143. (0.01678) RY*( 1) C 4 s( 41.99%)p 1.37( 57.61%)d 0.01( 0.25%) f 0.00( 0.15%) 0.0000 0.0776 0.6430 0.0157 0.0150 -0.1044 0.5947 -0.0438 -0.0603 0.3434 -0.0253 0.0585 -0.2893 0.0153 -0.0071 0.0278 0.0209 -0.0235 0.0120 -0.0136 -0.0041 0.0161 -0.0049 -0.0102 0.0165 -0.0051 -0.0029 -0.0126 -0.0218 -0.0000 0.0237 144. (0.00367) RY*( 2) C 4 s( 28.41%)p 2.44( 69.22%)d 0.05( 1.53%) f 0.03( 0.83%) 0.0000 0.0068 0.5329 -0.0061 -0.0001 -0.0507 -0.1483 0.0126 -0.0293 -0.0856 0.0073 0.0370 0.8111 -0.0051 -0.0445 -0.0130 0.0811 -0.0335 0.0468 -0.0193 -0.0257 -0.0075 -0.0470 -0.0018 -0.0425 -0.0380 -0.0219 0.0300 0.0519 -0.0000 -0.0317 145. (0.00296) RY*( 3) C 4 s( 0.00%)p 1.00( 96.19%)d 0.03( 2.91%) f 0.01( 0.91%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0054 -0.4903 0.0083 0.0094 0.8492 -0.0144 0.0000 -0.0000 0.0000 0.0782 -0.0005 0.0263 -0.0214 -0.0455 0.0371 -0.1355 0.0008 -0.0000 0.0000 -0.0000 0.0054 -0.0094 0.0461 -0.0266 -0.0781 0.0000 146. (0.00148) RY*( 4) C 4 s( 25.57%)p 2.83( 72.39%)d 0.08( 2.00%) f 0.00( 0.03%) 0.0000 0.0046 0.4935 0.1101 0.0047 -0.0554 -0.5965 -0.0315 -0.0320 -0.3444 -0.0182 0.0359 -0.4788 -0.1165 0.0245 0.0918 0.0325 -0.0196 0.0188 -0.0113 0.0141 0.0530 -0.0034 -0.0779 0.0002 -0.0104 -0.0060 0.0033 0.0057 -0.0000 -0.0110 147. (0.00086) RY*( 5) C 4 s( 0.84%)p 5.18( 4.34%)d99.88( 83.63%) f13.37( 11.19%) 0.0000 -0.0011 0.0793 0.0420 0.0178 -0.0262 -0.0406 -0.0222 -0.0151 -0.0234 -0.0128 -0.0369 0.0367 0.1922 -0.2723 0.0061 -0.5037 -0.0787 -0.2908 -0.0454 -0.1572 0.0035 0.6226 0.0576 -0.0236 0.2657 0.1534 -0.0433 -0.0750 -0.0000 -0.0988 148. (0.00078) RY*( 6) C 4 s( 0.00%)p 1.00( 3.77%)d21.38( 80.52%) f 4.17( 15.72%) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0221 0.0917 0.0227 0.0383 -0.1588 -0.0393 0.0000 0.0000 0.0000 0.3885 0.1014 0.1995 0.0164 -0.3456 -0.0284 -0.6729 -0.1756 -0.0000 0.0000 0.0000 0.0107 -0.0185 0.1949 -0.1125 -0.3257 0.0000 149. (0.00010) RY*( 7) C 4 s( 8.40%)p 1.96( 16.44%)d 8.17( 68.57%) f 0.78( 6.59%) 150. (0.00007) RY*( 8) C 4 s( 8.19%)p 1.25( 10.27%)d 9.45( 77.46%) f 0.50( 4.08%) 151. (0.00008) RY*( 9) C 4 s( 3.27%)p 1.48( 4.83%)d27.15( 88.67%) f 0.99( 3.23%) 152. (0.00004) RY*(10) C 4 s( 66.70%)p 0.18( 12.15%)d 0.25( 16.68%) f 0.07( 4.47%) 153. (0.00002) RY*(11) C 4 s( 4.67%)p15.41( 72.02%)d 4.21( 19.66%) f 0.78( 3.65%) 154. (0.00001) RY*(12) C 4 s( 1.19%)p64.52( 77.04%)d17.92( 21.40%) f 0.31( 0.37%) 155. (0.00002) RY*(13) C 4 s( 1.54%)p57.38( 88.57%)d 5.12( 7.91%) f 1.29( 1.98%) 156. (0.00000) RY*(14) C 4 s( 93.82%)p 0.00( 0.34%)d 0.06( 5.19%) f 0.01( 0.65%) 157. (0.00000) RY*(15) C 4 s( 0.57%)p 1.22( 0.70%)d99.99( 98.50%) f 0.39( 0.22%) 158. (0.00001) RY*(16) C 4 s( 8.41%)p 0.04( 0.36%)d10.77( 90.61%) f 0.07( 0.62%) 159. (0.00001) RY*(17) C 4 s( 1.61%)p 0.47( 0.75%)d60.50( 97.18%) f 0.29( 0.47%) 160. (0.00000) RY*(18) C 4 s( 1.95%)p 1.43( 2.80%)d48.45( 94.62%) f 0.32( 0.63%) 161. (0.00000) RY*(19) C 4 s( 0.24%)p13.97( 3.29%)d99.99( 95.99%) f 2.07( 0.49%) 162. (0.00000) RY*(20) C 4 s( 0.02%)p62.26( 1.36%)d99.99( 3.40%) f99.99( 95.22%) 163. (0.00000) RY*(21) C 4 s( 0.04%)p13.57( 0.61%)d99.99( 8.85%) f99.99( 90.50%) 164. (0.00000) RY*(22) C 4 s( 0.01%)p15.54( 0.19%)d99.99( 2.97%) f99.99( 96.83%) 165. (0.00000) RY*(23) C 4 s( 0.04%)p39.81( 1.52%)d99.99( 7.40%) f99.99( 91.04%) 166. (0.00000) RY*(24) C 4 s( 0.12%)p24.44( 3.05%)d54.26( 6.77%) f99.99( 90.06%) 167. (0.00000) RY*(25) C 4 s( 0.01%)p 1.00( 1.13%)d10.18( 11.45%) f77.69( 87.42%) 168. (0.00000) RY*(26) C 4 s( 0.04%)p48.13( 2.04%)d99.99( 5.30%) f99.99( 92.61%) 169. (0.00855) RY*( 1) C 5 s( 93.99%)p 0.04( 3.36%)d 0.01( 1.19%) f 0.02( 1.47%) -0.0000 -0.0259 0.9690 0.0116 -0.0025 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0879 0.1546 0.0444 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0246 0.1062 0.1210 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0013 170. (0.00464) RY*( 2) C 5 s( 0.00%)p 1.00( 97.41%)d 0.02( 1.68%) f 0.01( 0.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.9785 -0.1288 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0369 -0.0386 0.0564 -0.1039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0940 0.0000 0.0000 0.0143 0.0000 0.0000 171. (0.00464) RY*( 3) C 5 s( 0.00%)p 1.00( 97.41%)d 0.02( 1.68%) f 0.01( 0.90%) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0006 0.9785 -0.1288 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0564 -0.1039 0.0369 -0.0386 -0.0000 0.0000 0.0000 0.0000 -0.0940 0.0143 0.0000 0.0000 -0.0000 172. (0.00192) RY*( 4) C 5 s( 2.13%)p37.83( 80.54%)d 8.01( 17.06%) f 0.13( 0.27%) -0.0000 -0.0392 0.1394 0.0140 -0.0118 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0397 -0.8564 -0.2653 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.3982 -0.1096 0.0520 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0024 173. (0.00125) RY*( 5) C 5 s( 0.00%)p 1.00( 1.19%)d80.53( 95.77%) f 2.56( 3.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0221 -0.1054 0.0172 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0819 0.0654 0.8638 -0.4478 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1715 0.0000 0.0000 -0.0321 0.0000 0.0000 174. (0.00125) RY*( 6) C 5 s( 0.00%)p 1.00( 1.19%)d80.53( 95.77%) f 2.56( 3.04%) 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0221 -0.1054 0.0172 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.8638 -0.4478 -0.0819 0.0654 0.0000 -0.0000 -0.0000 0.0000 -0.1715 -0.0321 0.0000 0.0000 -0.0000 175. (0.00078) RY*( 7) C 5 s( 1.88%)p16.93( 31.89%)d33.65( 63.37%) f 1.52( 2.86%) 0.0000 -0.0444 0.0682 0.0874 0.0675 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0075 -0.4738 0.3072 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.7453 0.2797 -0.1691 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0002 176. (0.00008) RY*( 8) C 5 s( 40.44%)p 0.88( 35.78%)d 0.58( 23.51%) f 0.01( 0.27%) 177. (0.00006) RY*( 9) C 5 s( 0.00%)p 1.00( 5.74%)d15.23( 87.44%) f 1.19( 6.82%) 178. (0.00006) RY*(10) C 5 s( 0.00%)p 1.00( 5.74%)d15.23( 87.44%) f 1.19( 6.82%) 179. (0.00007) RY*(11) C 5 s( 10.95%)p 0.25( 2.76%)d 7.79( 85.32%) f 0.09( 0.97%) 180. (0.00002) RY*(12) C 5 s( 46.56%)p 0.71( 32.85%)d 0.17( 7.85%) f 0.27( 12.74%) 181. (0.00001) RY*(13) C 5 s( 0.00%)p 1.00( 0.80%)d99.99( 97.71%) f 1.87( 1.49%) 182. (0.00001) RY*(14) C 5 s( 0.00%)p 1.00( 89.36%)d 0.09( 8.43%) f 0.02( 2.21%) 183. (0.00001) RY*(15) C 5 s( 0.00%)p 1.00( 88.51%)d 0.10( 9.24%) f 0.03( 2.25%) 184. (0.00000) RY*(16) C 5 s( 0.00%)p 1.00( 4.50%)d20.69( 93.20%) f 0.51( 2.30%) 185. (0.00000) RY*(17) C 5 s( 0.00%)p 1.00( 1.67%)d58.70( 98.31%) f 0.01( 0.01%) 186. (0.00001) RY*(18) C 5 s( 0.00%)p 1.00( 3.51%)d27.43( 96.30%) f 0.05( 0.19%) 187. (0.00000) RY*(19) C 5 s( 99.07%)p 0.01( 0.53%)d 0.00( 0.16%) f 0.00( 0.24%) 188. (0.00001) RY*(20) C 5 s( 4.49%)p 2.88( 12.93%)d 0.31( 1.37%) f18.10( 81.21%) 189. (0.00000) RY*(21) C 5 s( 0.00%)p 1.00( 0.97%)d 4.67( 4.54%) f97.14( 94.48%) 190. (0.00000) RY*(22) C 5 s( 0.00%)p 1.00( 0.67%)d 6.64( 4.45%) f99.99( 94.88%) 191. (0.00000) RY*(23) C 5 s( 0.00%)p 1.00( 0.58%)d12.93( 7.54%) f99.99( 91.87%) 192. (0.00000) RY*(24) C 5 s( 0.00%)p 1.00( 1.02%)d10.12( 10.34%) f86.71( 88.64%) 193. (0.00000) RY*(25) C 5 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 194. (0.00000) RY*(26) C 5 s( 0.00%)p 0.00( 0.01%)d 1.00( 0.02%) f99.99( 99.96%) 195. (0.01678) RY*( 1) C 6 s( 41.99%)p 1.37( 57.61%)d 0.01( 0.25%) f 0.00( 0.15%) 0.0000 0.0776 0.6430 0.0157 0.0150 0.1044 -0.5947 0.0438 -0.0603 0.3434 -0.0253 0.0585 -0.2893 0.0153 0.0071 -0.0278 -0.0209 0.0235 0.0120 -0.0136 -0.0041 0.0161 -0.0049 -0.0102 0.0165 0.0051 -0.0029 -0.0126 0.0218 0.0000 0.0237 196. (0.00367) RY*( 2) C 6 s( 28.41%)p 2.44( 69.22%)d 0.05( 1.53%) f 0.03( 0.83%) 0.0000 0.0068 0.5329 -0.0061 -0.0001 0.0507 0.1483 -0.0126 -0.0293 -0.0856 0.0073 0.0370 0.8111 -0.0051 0.0445 0.0130 -0.0811 0.0335 0.0468 -0.0193 -0.0257 -0.0075 -0.0470 -0.0018 -0.0425 0.0380 -0.0219 0.0300 -0.0519 0.0000 -0.0317 197. (0.00296) RY*( 3) C 6 s( 0.00%)p 1.00( 96.19%)d 0.03( 2.91%) f 0.01( 0.91%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0054 0.4903 -0.0083 0.0094 0.8492 -0.0144 0.0000 -0.0000 0.0000 -0.0782 0.0005 -0.0263 0.0214 -0.0455 0.0371 -0.1355 0.0008 -0.0000 0.0000 -0.0000 -0.0054 -0.0094 0.0461 0.0266 0.0781 0.0000 198. (0.00148) RY*( 4) C 6 s( 25.57%)p 2.83( 72.39%)d 0.08( 2.00%) f 0.00( 0.03%) 0.0000 0.0046 0.4935 0.1101 0.0047 0.0554 0.5965 0.0315 -0.0320 -0.3444 -0.0182 0.0359 -0.4788 -0.1165 -0.0245 -0.0918 -0.0325 0.0196 0.0188 -0.0113 0.0141 0.0530 -0.0034 -0.0779 0.0002 0.0104 -0.0060 0.0033 -0.0057 0.0000 -0.0110 199. (0.00086) RY*( 5) C 6 s( 0.84%)p 5.18( 4.34%)d99.88( 83.63%) f13.37( 11.19%) 0.0000 -0.0011 0.0793 0.0420 0.0178 0.0262 0.0406 0.0222 -0.0151 -0.0234 -0.0128 -0.0369 0.0367 0.1922 0.2723 -0.0061 0.5037 0.0787 -0.2908 -0.0454 -0.1572 0.0035 0.6226 0.0576 -0.0236 -0.2657 0.1534 -0.0433 0.0750 0.0000 -0.0988 200. (0.00078) RY*( 6) C 6 s( 0.00%)p 1.00( 3.77%)d21.38( 80.52%) f 4.17( 15.72%) 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0221 0.0917 0.0227 -0.0383 0.1588 0.0393 -0.0000 -0.0000 -0.0000 0.3885 0.1014 0.1995 0.0164 0.3456 0.0284 0.6729 0.1756 0.0000 -0.0000 -0.0000 0.0107 0.0185 -0.1949 -0.1125 -0.3257 -0.0000 201. (0.00010) RY*( 7) C 6 s( 8.40%)p 1.96( 16.44%)d 8.17( 68.57%) f 0.78( 6.59%) 202. (0.00007) RY*( 8) C 6 s( 8.19%)p 1.25( 10.27%)d 9.45( 77.46%) f 0.50( 4.08%) 203. (0.00008) RY*( 9) C 6 s( 3.27%)p 1.48( 4.83%)d27.15( 88.67%) f 0.99( 3.23%) 204. (0.00004) RY*(10) C 6 s( 66.70%)p 0.18( 12.15%)d 0.25( 16.68%) f 0.07( 4.47%) 205. (0.00002) RY*(11) C 6 s( 4.67%)p15.41( 72.02%)d 4.21( 19.66%) f 0.78( 3.65%) 206. (0.00001) RY*(12) C 6 s( 1.19%)p64.52( 77.04%)d17.92( 21.40%) f 0.31( 0.37%) 207. (0.00002) RY*(13) C 6 s( 1.54%)p57.38( 88.57%)d 5.12( 7.91%) f 1.29( 1.98%) 208. (0.00000) RY*(14) C 6 s( 93.82%)p 0.00( 0.34%)d 0.06( 5.19%) f 0.01( 0.65%) 209. (0.00000) RY*(15) C 6 s( 0.57%)p 1.22( 0.70%)d99.99( 98.50%) f 0.39( 0.22%) 210. (0.00001) RY*(16) C 6 s( 8.41%)p 0.04( 0.36%)d10.77( 90.61%) f 0.07( 0.62%) 211. (0.00001) RY*(17) C 6 s( 1.61%)p 0.47( 0.75%)d60.50( 97.18%) f 0.29( 0.47%) 212. (0.00000) RY*(18) C 6 s( 1.95%)p 1.43( 2.80%)d48.45( 94.62%) f 0.32( 0.63%) 213. (0.00000) RY*(19) C 6 s( 0.24%)p13.97( 3.29%)d99.99( 95.99%) f 2.07( 0.49%) 214. (0.00000) RY*(20) C 6 s( 0.02%)p62.26( 1.36%)d99.99( 3.40%) f99.99( 95.22%) 215. (0.00000) RY*(21) C 6 s( 0.04%)p13.57( 0.61%)d99.99( 8.85%) f99.99( 90.50%) 216. (0.00000) RY*(22) C 6 s( 0.01%)p15.54( 0.19%)d99.99( 2.97%) f99.99( 96.83%) 217. (0.00000) RY*(23) C 6 s( 0.04%)p39.81( 1.52%)d99.99( 7.40%) f99.99( 91.04%) 218. (0.00000) RY*(24) C 6 s( 0.12%)p24.44( 3.05%)d54.26( 6.77%) f99.99( 90.06%) 219. (0.00000) RY*(25) C 6 s( 0.01%)p 1.00( 1.13%)d10.18( 11.45%) f77.69( 87.42%) 220. (0.00000) RY*(26) C 6 s( 0.04%)p48.13( 2.04%)d99.99( 5.30%) f99.99( 92.61%) 221. (0.00128) RY*( 1) O 7 s( 78.24%)p 0.09( 7.26%)d 0.18( 14.47%) f 0.00( 0.03%) -0.0000 0.0103 0.8843 0.0167 0.0017 0.0295 0.0026 -0.2073 0.0170 0.0015 -0.1197 -0.0157 -0.0175 0.1166 -0.2380 -0.0086 0.2151 0.0160 0.1242 0.0093 -0.1374 -0.0049 0.0837 0.0014 -0.0070 -0.0020 -0.0012 0.0062 0.0107 0.0000 -0.0099 222. (0.00095) RY*( 2) O 7 s( 0.11%)p99.99( 97.68%)d19.80( 2.12%) f 0.94( 0.10%) 0.0000 -0.0012 0.0255 0.0201 -0.0037 0.0011 0.3583 -0.0258 0.0007 0.2069 -0.0149 0.0051 0.8918 -0.0969 -0.0158 -0.0433 -0.0435 -0.0651 -0.0251 -0.0376 -0.0091 -0.0250 0.0486 0.0882 0.0019 -0.0229 -0.0132 0.0016 0.0029 0.0000 0.0170 223. (0.00079) RY*( 3) O 7 s( 0.00%)p 1.00( 97.44%)d 0.02( 2.35%) f 0.00( 0.21%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0017 -0.4901 0.0581 0.0030 0.8489 -0.1007 -0.0000 0.0000 0.0000 -0.0227 -0.0652 -0.0112 -0.0312 0.0194 0.0541 0.0393 0.1128 0.0000 0.0000 -0.0000 -0.0004 0.0006 0.0262 -0.0151 -0.0351 0.0000 224. (0.00022) RY*( 4) O 7 s( 5.88%)p10.31( 60.61%)d 5.42( 31.88%) f 0.28( 1.63%) 0.0000 -0.0317 0.2301 0.0697 0.0020 -0.0445 -0.6120 -0.0623 -0.0257 -0.3533 -0.0360 0.0275 0.3114 0.0348 0.3310 0.0040 -0.3491 0.0022 -0.2016 0.0013 0.1911 0.0023 -0.1008 -0.0049 0.0572 0.0004 0.0002 -0.0444 -0.0769 -0.0000 0.0716 225. (0.00004) RY*( 5) O 7 s( 40.20%)p 0.46( 18.58%)d 1.02( 41.18%) f 0.00( 0.04%) 226. (0.00000) RY*( 6) O 7 s( 99.83%)p 0.00( 0.05%)d 0.00( 0.12%) f 0.00( 0.00%) 227. (0.00000) RY*( 7) O 7 s( 5.29%)p17.89( 94.61%)d 0.02( 0.10%) f 0.00( 0.00%) 228. (0.00000) RY*( 8) O 7 s( 18.83%)p 4.29( 80.71%)d 0.02( 0.46%) f 0.00( 0.00%) 229. (0.00000) RY*( 9) O 7 s( 1.82%)p53.75( 98.06%)d 0.06( 0.12%) f 0.00( 0.00%) 230. (0.00001) RY*(10) O 7 s( 6.89%)p 3.04( 20.91%)d10.49( 72.20%) f 0.00( 0.00%) 231. (0.00000) RY*(11) O 7 s( 0.03%)p20.15( 0.64%)d99.99( 99.33%) f 0.00( 0.00%) 232. (0.00001) RY*(12) O 7 s( 32.17%)p 0.35( 11.17%)d 1.76( 56.66%) f 0.00( 0.00%) 233. (0.00000) RY*(13) O 7 s( 0.02%)p24.77( 0.52%)d99.99( 99.45%) f 0.00( 0.00%) 234. (0.00001) RY*(14) O 7 s( 4.82%)p 0.38( 1.82%)d19.38( 93.36%) f 0.00( 0.00%) 235. (0.00000) RY*(15) O 7 s( 0.01%)p 1.00( 0.44%)d99.99( 99.55%) 236. (0.00001) RY*(16) O 7 s( 0.74%)p 4.88( 3.62%)d99.99( 95.64%) f 0.00( 0.00%) 237. (0.00000) RY*(17) O 7 s( 0.01%)p99.99( 1.33%)d99.99( 98.65%) f 0.00( 0.00%) 238. (0.00001) RY*(18) O 7 s( 5.19%)p 0.82( 4.25%)d17.44( 90.56%) f 0.00( 0.00%) 239. (0.00000) RY*(19) O 7 s( 0.00%)p 1.00( 0.77%)d99.99( 99.22%) f 0.00( 0.00%) 240. (0.00000) RY*(20) O 7 s( 0.01%)p 1.00( 0.22%)d 0.55( 0.12%) f99.99( 99.65%) 241. (0.00000) RY*(21) O 7 s( 0.00%)p 1.00( 0.07%)d 0.04( 0.00%) f99.99( 99.93%) 242. (0.00000) RY*(22) O 7 s( 0.00%)p 1.00( 0.02%)d 0.04( 0.00%) f99.99( 99.98%) 243. (0.00000) RY*(23) O 7 s( 0.00%)p 1.00( 0.21%)d 0.33( 0.07%) f99.99( 99.71%) 244. (0.00000) RY*(24) O 7 s( 0.01%)p33.00( 0.43%)d15.88( 0.21%) f99.99( 99.35%) 245. (0.00000) RY*(25) O 7 s( 0.00%)p 1.00( 0.14%)d 0.02( 0.00%) f99.99( 99.86%) 246. (0.00000) RY*(26) O 7 s( 0.02%)p18.54( 0.40%)d 7.61( 0.16%) f99.99( 99.41%) 247. (0.00128) RY*( 1) O 8 s( 78.24%)p 0.09( 7.26%)d 0.18( 14.47%) f 0.00( 0.03%) 0.0000 0.0103 0.8843 0.0167 0.0017 -0.0295 -0.0026 0.2073 0.0170 0.0015 -0.1197 -0.0157 -0.0175 0.1166 0.2380 0.0086 -0.2151 -0.0160 0.1242 0.0093 -0.1374 -0.0049 0.0837 0.0014 -0.0070 0.0020 -0.0012 0.0062 -0.0107 0.0000 -0.0099 248. (0.00095) RY*( 2) O 8 s( 0.11%)p99.99( 97.68%)d19.80( 2.12%) f 0.94( 0.10%) 0.0000 -0.0012 0.0255 0.0201 -0.0037 -0.0011 -0.3583 0.0258 0.0007 0.2069 -0.0149 0.0051 0.8918 -0.0969 0.0158 0.0433 0.0435 0.0651 -0.0251 -0.0376 -0.0091 -0.0250 0.0486 0.0882 0.0019 0.0229 -0.0132 0.0016 -0.0029 0.0000 0.0170 249. (0.00079) RY*( 3) O 8 s( 0.00%)p 1.00( 97.44%)d 0.02( 2.35%) f 0.00( 0.21%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0017 0.4901 -0.0581 0.0030 0.8489 -0.1007 -0.0000 -0.0000 -0.0000 0.0227 0.0652 0.0112 0.0312 0.0194 0.0541 0.0393 0.1128 -0.0000 -0.0000 -0.0000 0.0004 0.0006 0.0262 0.0151 0.0351 0.0000 250. (0.00022) RY*( 4) O 8 s( 5.88%)p10.31( 60.61%)d 5.42( 31.88%) f 0.28( 1.63%) -0.0000 -0.0317 0.2301 0.0697 0.0020 0.0445 0.6120 0.0623 -0.0257 -0.3533 -0.0360 0.0275 0.3114 0.0348 -0.3310 -0.0040 0.3491 -0.0022 -0.2016 0.0013 0.1911 0.0023 -0.1008 -0.0049 0.0572 -0.0004 0.0002 -0.0444 0.0769 0.0000 0.0716 251. (0.00004) RY*( 5) O 8 s( 40.20%)p 0.46( 18.58%)d 1.02( 41.18%) f 0.00( 0.04%) 252. (0.00000) RY*( 6) O 8 s( 99.83%)p 0.00( 0.05%)d 0.00( 0.12%) f 0.00( 0.00%) 253. (0.00000) RY*( 7) O 8 s( 5.29%)p17.89( 94.61%)d 0.02( 0.10%) f 0.00( 0.00%) 254. (0.00000) RY*( 8) O 8 s( 18.83%)p 4.29( 80.71%)d 0.02( 0.46%) f 0.00( 0.00%) 255. (0.00000) RY*( 9) O 8 s( 1.82%)p53.75( 98.06%)d 0.06( 0.12%) f 0.00( 0.00%) 256. (0.00001) RY*(10) O 8 s( 6.89%)p 3.04( 20.91%)d10.49( 72.20%) f 0.00( 0.00%) 257. (0.00000) RY*(11) O 8 s( 0.03%)p20.15( 0.64%)d99.99( 99.33%) f 0.00( 0.00%) 258. (0.00001) RY*(12) O 8 s( 32.17%)p 0.35( 11.17%)d 1.76( 56.66%) f 0.00( 0.00%) 259. (0.00000) RY*(13) O 8 s( 0.02%)p24.77( 0.52%)d99.99( 99.45%) f 0.00( 0.00%) 260. (0.00001) RY*(14) O 8 s( 4.82%)p 0.38( 1.82%)d19.38( 93.36%) f 0.00( 0.00%) 261. (0.00000) RY*(15) O 8 s( 0.01%)p 1.00( 0.44%)d99.99( 99.55%) 262. (0.00001) RY*(16) O 8 s( 0.74%)p 4.88( 3.62%)d99.99( 95.64%) f 0.00( 0.00%) 263. (0.00000) RY*(17) O 8 s( 0.01%)p99.99( 1.33%)d99.99( 98.65%) f 0.00( 0.00%) 264. (0.00001) RY*(18) O 8 s( 5.19%)p 0.82( 4.25%)d17.44( 90.56%) f 0.00( 0.00%) 265. (0.00000) RY*(19) O 8 s( 0.00%)p 1.00( 0.77%)d99.99( 99.22%) f 0.00( 0.00%) 266. (0.00000) RY*(20) O 8 s( 0.01%)p 1.00( 0.22%)d 0.55( 0.12%) f99.99( 99.65%) 267. (0.00000) RY*(21) O 8 s( 0.00%)p 1.00( 0.07%)d 0.04( 0.00%) f99.99( 99.93%) 268. (0.00000) RY*(22) O 8 s( 0.00%)p 1.00( 0.02%)d 0.04( 0.00%) f99.99( 99.98%) 269. (0.00000) RY*(23) O 8 s( 0.00%)p 1.00( 0.21%)d 0.33( 0.07%) f99.99( 99.71%) 270. (0.00000) RY*(24) O 8 s( 0.01%)p33.00( 0.43%)d15.88( 0.21%) f99.99( 99.35%) 271. (0.00000) RY*(25) O 8 s( 0.00%)p 1.00( 0.14%)d 0.02( 0.00%) f99.99( 99.86%) 272. (0.00000) RY*(26) O 8 s( 0.02%)p18.54( 0.40%)d 7.61( 0.16%) f99.99( 99.41%) 273. (0.01220) RY*( 1) N 9 s( 6.11%)p15.23( 93.06%)d 0.09( 0.58%) f 0.04( 0.25%) 0.0000 0.0284 0.2433 -0.0334 -0.0024 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0256 -0.9637 0.0332 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0508 0.0566 0.0504 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 274. (0.00244) RY*( 2) N 9 s( 0.00%)p 1.00( 42.78%)d 1.29( 55.05%) f 0.05( 2.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0205 -0.5339 -0.3773 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0031 0.0090 0.7361 0.0928 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1473 0.0000 0.0000 0.0011 0.0000 0.0000 275. (0.00244) RY*( 3) N 9 s( 0.00%)p 1.00( 42.78%)d 1.29( 55.05%) f 0.05( 2.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0205 -0.5339 -0.3773 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7361 0.0928 0.0031 0.0090 0.0000 0.0000 0.0000 0.0000 0.1473 0.0011 0.0000 0.0000 0.0000 276. (0.00081) RY*( 4) N 9 s( 82.32%)p 0.09( 7.03%)d 0.10( 8.18%) f 0.03( 2.48%) 0.0000 -0.0088 0.9006 -0.0971 0.0501 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0445 0.2610 -0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2421 0.1522 0.1575 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 277. (0.00007) RY*( 5) N 9 s( 49.89%)p 0.01( 0.60%)d 0.99( 49.49%) f 0.00( 0.02%) 278. (0.00003) RY*( 6) N 9 s( 0.00%)p 1.00( 44.21%)d 1.06( 46.68%) f 0.21( 9.12%) 279. (0.00003) RY*( 7) N 9 s( 0.00%)p 1.00( 44.21%)d 1.06( 46.68%) f 0.21( 9.12%) 280. (0.00002) RY*( 8) N 9 s( 59.66%)p 0.00( 0.02%)d 0.68( 40.30%) f 0.00( 0.01%) 281. (0.00001) RY*( 9) N 9 s( 0.33%)p99.99( 99.38%)d 0.90( 0.30%) f 0.00( 0.00%) 282. (0.00000) RY*(10) N 9 s( 0.00%)p 1.00( 0.03%)d99.99( 99.96%) f 0.30( 0.01%) 283. (0.00000) RY*(11) N 9 s( 0.00%)p 1.00( 4.01%)d23.97( 95.99%) 284. (0.00000) RY*(12) N 9 s( 98.88%)p 0.00( 0.02%)d 0.01( 1.09%) f 0.00( 0.01%) 285. (0.00000) RY*(13) N 9 s( 0.00%)p 1.00( 12.63%)d 6.91( 87.37%) f 0.00( 0.00%) 286. (0.00001) RY*(14) N 9 s( 0.00%)p 1.00( 94.23%)d 0.05( 4.28%) f 0.02( 1.49%) 287. (0.00000) RY*(15) N 9 s( 0.00%)p 1.00( 11.55%)d 7.39( 85.39%) f 0.26( 3.06%) 288. (0.00000) RY*(16) N 9 s( 0.00%)p 1.00( 0.03%)d99.99( 99.96%) f 0.25( 0.01%) 289. (0.00000) RY*(17) N 9 s( 0.00%)p 1.00( 4.00%)d23.98( 96.00%) 290. (0.00001) RY*(18) N 9 s( 0.00%)p 1.00( 95.21%)d 0.04( 3.96%) f 0.01( 0.82%) 291. (0.00000) RY*(19) N 9 s( 0.39%)p 0.20( 0.08%)d99.99( 99.53%) f 0.00( 0.00%) 292. (0.00001) RY*(20) N 9 s( 2.32%)p 0.01( 0.02%)d 0.21( 0.48%) f41.83( 97.18%) 293. (0.00000) RY*(21) N 9 s( 0.00%)p 1.00( 1.20%)d 9.10( 10.95%) f73.02( 87.84%) 294. (0.00000) RY*(22) N 9 s( 0.00%)p 1.00( 3.27%)d 3.86( 12.61%) f25.76( 84.12%) 295. (0.00000) RY*(23) N 9 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 296. (0.00000) RY*(24) N 9 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 297. (0.00000) RY*(25) N 9 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 298. (0.00000) RY*(26) N 9 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 299. (0.00582) RY*( 1) N 10 s( 0.00%)p 1.00( 97.56%)d 0.02( 1.79%) f 0.01( 0.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0215 0.9870 0.0322 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 0.0004 -0.0008 -0.1339 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0806 0.0000 0.0000 -0.0001 0.0000 0.0000 300. (0.00582) RY*( 2) N 10 s( 0.00%)p 1.00( 97.56%)d 0.02( 1.79%) f 0.01( 0.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0215 0.9870 0.0322 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 -0.1339 -0.0008 0.0004 0.0000 0.0000 0.0000 0.0000 0.0806 -0.0001 0.0000 0.0000 0.0000 301. (0.00232) RY*( 3) N 10 s( 75.65%)p 0.31( 23.35%)d 0.01( 0.98%) f 0.00( 0.02%) 0.0000 0.0310 0.8631 0.1025 0.0125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0566 0.3005 -0.3742 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0074 -0.0985 0.0154 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 302. (0.00024) RY*( 4) N 10 s( 14.63%)p 4.65( 68.07%)d 1.03( 15.09%) f 0.15( 2.21%) -0.0000 -0.0348 0.2683 0.2680 -0.0360 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0463 -0.8231 0.0332 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.3884 0.0025 0.1487 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 303. (0.00003) RY*( 5) N 10 s( 19.64%)p 0.49( 9.72%)d 3.27( 64.21%) f 0.33( 6.44%) 304. (0.00000) RY*( 6) N 10 s( 99.84%)p 0.00( 0.01%)d 0.00( 0.13%) f 0.00( 0.02%) 305. (0.00000) RY*( 7) N 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 306. (0.00001) RY*( 8) N 10 s( 75.77%)p 0.19( 14.74%)d 0.10( 7.57%) f 0.03( 1.92%) 307. (0.00001) RY*( 9) N 10 s( 13.36%)p 6.25( 83.45%)d 0.23( 3.11%) f 0.01( 0.08%) 308. (0.00000) RY*(10) N 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 309. (0.00000) RY*(11) N 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 310. (0.00000) RY*(12) N 10 s( 0.00%)p 1.00( 0.51%)d99.99( 99.49%) f 0.00( 0.00%) 311. (0.00000) RY*(13) N 10 s( 0.00%)p 1.00( 1.81%)d54.38( 98.19%) 312. (0.00000) RY*(14) N 10 s( 0.00%)p 1.00( 0.51%)d99.99( 99.49%) f 0.00( 0.00%) 313. (0.00000) RY*(15) N 10 s( 0.00%)p 1.00( 1.81%)d54.38( 98.19%) 314. (0.00000) RY*(16) N 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 315. (0.00000) RY*(17) N 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 316. (0.00000) RY*(18) N 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 317. (0.00000) RY*(19) N 10 s( 0.63%)p 1.52( 0.97%)d99.99( 98.40%) f 0.01( 0.01%) 318. (0.00000) RY*(20) N 10 s( 0.36%)p 1.60( 0.57%)d27.33( 9.83%) f99.99( 89.24%) 319. (0.00000) RY*(21) N 10 s( 0.00%)p 1.00( 0.67%)d 0.02( 0.01%) f99.99( 99.32%) 320. (0.00000) RY*(22) N 10 s( 0.00%)p 1.00( 0.67%)d 0.02( 0.01%) f99.99( 99.32%) 321. (0.00000) RY*(23) N 10 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 322. (0.00000) RY*(24) N 10 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 323. (0.00000) RY*(25) N 10 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 324. (0.00000) RY*(26) N 10 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 325. (0.02970) BD*( 1)Fe 1 - C 2 ( 71.38%) 0.8449*Fe 1 s( 21.24%)p 2.59( 54.90%)d 1.12( 23.86%) f 0.00( 0.01%)g 0.00( 0.00%) -0.0000 -0.0000 -0.0025 0.4608 0.0021 0.0054 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.6545 0.0069 0.0041 0.0000 0.0006 0.3472 0.0060 0.0004 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.3981 0.0580 -0.0049 -0.0056 -0.2749 -0.0252 0.0027 0.0052 -0.0197 -0.0007 0.0016 0.0008 -0.0037 -0.0008 0.0000 0.0000 0.0041 0.0007 -0.0092 -0.0011 -0.0000 -0.0000 0.0000 -0.0000 -0.0028 -0.0015 0.0001 -0.0000 -0.0006 -0.0004 -0.0000 0.0000 -0.0003 0.0008 -0.0000 ( 28.62%) -0.5350* C 2 s( 66.66%)p 0.50( 33.30%)d 0.00( 0.01%) f 0.00( 0.02%) 0.0003 0.8150 0.0483 -0.0011 -0.0005 0.0000 0.0000 0.0000 -0.5195 0.0247 0.0104 -0.2496 0.0062 0.0065 0.0000 0.0000 0.0000 0.0000 -0.0015 0.0087 0.0019 -0.0076 -0.0001 -0.0029 0.0065 0.0000 -0.0012 0.0102 0.0000 0.0000 0.0074 326. (0.02970) BD*( 1)Fe 1 - C 4 ( 71.38%) 0.8449*Fe 1 s( 21.24%)p 2.59( 54.90%)d 1.12( 23.86%) f 0.00( 0.01%)g 0.00( 0.00%) -0.0000 -0.0000 -0.0025 0.4608 0.0021 0.0054 -0.0000 -0.0006 -0.5668 -0.0059 -0.0036 -0.0000 -0.0003 -0.3272 -0.0034 -0.0021 0.0000 0.0006 0.3472 0.0060 0.0004 0.2380 0.0218 -0.0023 -0.0045 -0.3448 -0.0503 0.0043 0.0049 -0.1991 -0.0290 0.0025 0.0028 0.1374 0.0126 -0.0013 -0.0026 -0.0197 -0.0007 0.0016 0.0008 -0.0037 -0.0008 -0.0035 -0.0006 -0.0020 -0.0004 0.0046 0.0006 0.0080 0.0010 -0.0000 -0.0000 -0.0028 -0.0015 0.0001 0.0006 0.0003 0.0002 0.0004 0.0000 -0.0003 -0.0004 0.0007 ( 28.62%) -0.5350* C 4 s( 66.66%)p 0.50( 33.30%)d 0.00( 0.01%) f 0.00( 0.02%) 0.0003 0.8150 0.0483 -0.0011 -0.0005 0.4499 -0.0214 -0.0090 0.2598 -0.0124 -0.0052 -0.2496 0.0062 0.0065 -0.0016 0.0066 0.0013 -0.0075 0.0008 -0.0043 -0.0009 0.0038 -0.0001 -0.0029 0.0065 0.0011 0.0006 -0.0051 -0.0088 0.0000 0.0074 327. (0.00360) BD*( 1)Fe 1 - C 5 ( 74.25%) 0.8617*Fe 1 s( 35.97%)p 1.73( 62.16%)d 0.05( 1.84%) f 0.00( 0.02%)g 0.00( 0.00%) 0.0000 0.0001 0.0004 0.5996 -0.0063 -0.0138 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0033 -0.7882 0.0007 0.0180 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.1335 -0.0239 -0.0073 0.0004 -0.0143 -0.0029 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0042 0.0008 0.0025 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0001 0.0000 -0.0000 ( 25.75%) -0.5075* C 5 s( 71.38%)p 0.40( 28.52%)d 0.00( 0.09%) f 0.00( 0.01%) 0.0005 0.8446 -0.0218 0.0004 -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.5331 -0.0303 -0.0026 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0293 0.0048 0.0101 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0002 328. (0.06328) BD*( 2)Fe 1 - C 5 ( 63.22%) 0.7951*Fe 1 s( 0.00%)p 1.00( 34.90%)d 1.86( 65.08%) f 0.00( 0.02%)g 0.00( 0.00%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0083 0.5905 -0.0116 0.0087 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3593 0.0149 0.0025 -0.0025 -0.7218 -0.0014 -0.0203 -0.0040 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0144 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0048 -0.0011 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0024 0.0000 0.0000 0.0009 -0.0000 -0.0000 -0.0000 -0.0001 ( 36.78%) -0.6064* C 5 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.08%) f 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 0.0016 -0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0019 0.0019 -0.0257 -0.0106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0269 0.0000 0.0000 -0.0005 0.0000 0.0000 329. (0.06328) BD*( 3)Fe 1 - C 5 ( 63.22%) 0.7951*Fe 1 s( 0.00%)p 1.00( 34.90%)d 1.86( 65.08%) f 0.00( 0.02%)g 0.00( 0.00%) -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0083 0.5905 -0.0116 0.0087 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.7218 -0.0014 -0.0203 -0.0040 0.3593 0.0149 0.0025 -0.0025 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0144 0.0000 0.0048 -0.0011 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0024 0.0009 0.0000 -0.0000 -0.0000 0.0001 0.0000 ( 36.78%) -0.6064* C 5 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.08%) f 0.00( 0.07%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9992 0.0016 -0.0066 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0257 -0.0106 -0.0019 0.0019 0.0000 -0.0000 -0.0000 0.0000 0.0269 -0.0005 0.0000 0.0000 -0.0000 330. (0.02970) BD*( 1)Fe 1 - C 6 ( 71.38%) 0.8449*Fe 1 s( 21.24%)p 2.59( 54.90%)d 1.12( 23.86%) f 0.00( 0.01%)g 0.00( 0.00%) -0.0000 -0.0000 -0.0025 0.4608 0.0021 0.0054 0.0000 0.0006 0.5668 0.0059 0.0036 -0.0000 -0.0003 -0.3272 -0.0034 -0.0021 0.0000 0.0006 0.3472 0.0060 0.0004 -0.2380 -0.0218 0.0023 0.0045 0.3448 0.0503 -0.0043 -0.0049 -0.1991 -0.0290 0.0025 0.0028 0.1374 0.0126 -0.0013 -0.0026 -0.0197 -0.0007 0.0016 0.0008 -0.0037 -0.0008 0.0035 0.0006 -0.0020 -0.0004 0.0046 0.0006 -0.0080 -0.0010 0.0000 0.0000 -0.0028 -0.0015 0.0001 -0.0006 0.0003 0.0002 -0.0004 -0.0000 -0.0003 -0.0004 -0.0007 ( 28.62%) -0.5350* C 6 s( 66.66%)p 0.50( 33.30%)d 0.00( 0.01%) f 0.00( 0.02%) 0.0003 0.8150 0.0483 -0.0011 -0.0005 -0.4499 0.0214 0.0090 0.2598 -0.0124 -0.0052 -0.2496 0.0062 0.0065 0.0016 -0.0066 -0.0013 0.0075 0.0008 -0.0043 -0.0009 0.0038 -0.0001 -0.0029 0.0065 -0.0011 0.0006 -0.0051 0.0088 -0.0000 0.0074 331. (0.02446) BD*( 1) C 2 - O 3 ( 70.92%) 0.8421* C 2 s( 29.27%)p 2.41( 70.59%)d 0.00( 0.12%) f 0.00( 0.03%) -0.0001 0.5193 -0.1517 0.0026 0.0014 0.0000 0.0000 0.0000 0.4679 0.0454 -0.0008 0.6959 0.0235 0.0047 0.0000 0.0000 0.0000 0.0000 0.0288 -0.0082 -0.0089 0.0090 0.0093 0.0045 -0.0071 0.0000 -0.0020 -0.0101 0.0000 0.0000 -0.0100 ( 29.08%) -0.5393* O 3 s( 40.83%)p 1.43( 58.42%)d 0.02( 0.71%) f 0.00( 0.03%) 0.0000 0.6390 -0.0018 0.0031 0.0002 0.0000 0.0000 0.0000 -0.7595 0.0129 0.0043 0.0850 0.0063 0.0020 0.0000 0.0000 0.0000 0.0000 0.0358 0.0015 -0.0670 -0.0010 -0.0370 -0.0001 0.0069 0.0000 0.0062 0.0089 0.0000 0.0000 0.0112 332. (0.07517) BD*( 2) C 2 - O 3 ( 74.85%) 0.8652* C 2 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) f 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0025 0.0093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0424 0.0016 0.0218 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0030 0.0048 0.0000 ( 25.15%) -0.5015* O 3 s( 0.00%)p 1.00( 99.43%)d 0.01( 0.54%) f 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9972 -0.0006 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0662 0.0008 -0.0320 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0103 -0.0126 0.0000 333. (0.07690) BD*( 3) C 2 - O 3 ( 74.31%) 0.8620* C 2 s( 6.41%)p14.57( 93.38%)d 0.03( 0.20%) f 0.00( 0.01%) 0.0001 -0.2440 0.0677 0.0013 -0.0007 0.0000 0.0000 0.0000 -0.6981 -0.0239 -0.0038 0.6675 -0.0141 0.0064 0.0000 0.0000 0.0000 0.0000 0.0181 0.0039 0.0246 -0.0038 0.0326 0.0006 0.0038 0.0000 -0.0042 0.0064 0.0000 0.0000 0.0017 ( 25.69%) -0.5069* O 3 s( 8.51%)p10.69( 90.89%)d 0.07( 0.57%) f 0.00( 0.03%) -0.0000 -0.2916 0.0011 -0.0010 -0.0002 0.0000 0.0000 0.0000 -0.1411 -0.0059 -0.0022 0.9429 -0.0036 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0654 -0.0002 -0.0020 0.0010 -0.0382 0.0006 -0.0032 0.0000 0.0132 -0.0089 0.0000 0.0000 0.0012 334. (0.02446) BD*( 1) C 4 - O 7 ( 70.92%) 0.8421* C 4 s( 29.27%)p 2.41( 70.59%)d 0.00( 0.12%) f 0.00( 0.03%) -0.0001 0.5193 -0.1517 0.0026 0.0014 -0.4052 -0.0393 0.0007 -0.2339 -0.0227 0.0004 0.6959 0.0235 0.0047 0.0077 -0.0078 -0.0250 0.0071 -0.0144 0.0041 0.0045 -0.0045 0.0093 0.0045 -0.0071 0.0017 0.0010 0.0050 0.0087 0.0000 -0.0100 ( 29.08%) -0.5393* O 7 s( 40.83%)p 1.43( 58.42%)d 0.02( 0.71%) f 0.00( 0.03%) 0.0000 0.6390 -0.0018 0.0031 0.0002 0.6577 -0.0112 -0.0037 0.3797 -0.0065 -0.0021 0.0850 0.0063 0.0020 0.0580 0.0008 -0.0310 -0.0013 -0.0179 -0.0007 0.0335 0.0005 -0.0370 -0.0001 0.0069 -0.0054 -0.0031 -0.0044 -0.0077 -0.0000 0.0112 335. (0.07517) BD*( 2) C 4 - O 7 ( 74.85%) 0.8652* C 4 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) f 0.00( 0.00%) 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.4994 0.0013 -0.0046 0.8650 -0.0022 0.0080 0.0000 -0.0000 0.0000 -0.0212 -0.0008 -0.0109 -0.0010 0.0189 0.0018 0.0367 0.0014 0.0000 0.0000 0.0000 -0.0001 0.0001 -0.0026 0.0015 0.0048 0.0000 ( 25.15%) -0.5015* O 7 s( 0.00%)p 1.00( 99.43%)d 0.01( 0.54%) f 0.00( 0.03%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.4986 0.0003 0.0001 0.8636 -0.0005 -0.0003 0.0000 -0.0000 -0.0000 0.0331 -0.0004 0.0160 -0.0001 -0.0278 0.0002 -0.0574 0.0007 -0.0000 0.0000 -0.0000 0.0001 -0.0001 0.0089 -0.0051 -0.0126 0.0000 336. (0.07690) BD*( 3) C 4 - O 7 ( 74.31%) 0.8620* C 4 s( 6.41%)p14.57( 93.38%)d 0.03( 0.20%) f 0.00( 0.01%) 0.0001 -0.2440 0.0677 0.0013 -0.0007 0.6046 0.0207 0.0033 0.3491 0.0120 0.0019 0.6675 -0.0141 0.0064 -0.0213 0.0033 -0.0157 -0.0034 -0.0091 -0.0020 -0.0123 0.0019 0.0326 0.0006 0.0038 0.0036 0.0021 -0.0032 -0.0055 -0.0000 0.0017 ( 25.69%) -0.5069* O 7 s( 8.51%)p10.69( 90.89%)d 0.07( 0.57%) f 0.00( 0.03%) -0.0000 -0.2916 0.0011 -0.0010 -0.0002 0.1222 0.0051 0.0019 0.0705 0.0030 0.0011 0.9429 -0.0036 -0.0014 0.0018 -0.0009 0.0566 0.0001 0.0327 0.0001 0.0010 -0.0005 -0.0382 0.0006 -0.0032 -0.0114 -0.0066 0.0045 0.0077 0.0000 0.0012 337. (0.03970) BD*( 1) C 5 - N 9 ( 67.15%) 0.8195* C 5 s( 29.10%)p 2.43( 70.84%)d 0.00( 0.06%) f 0.00( 0.00%) -0.0003 0.5308 0.0965 -0.0011 0.0002 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.8400 -0.0445 -0.0274 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0051 0.0237 -0.0015 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0001 ( 32.85%) -0.5731* N 9 s( 55.09%)p 0.81( 44.88%)d 0.00( 0.02%) f 0.00( 0.01%) -0.0001 0.7416 0.0314 0.0010 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6696 0.0126 -0.0171 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0126 -0.0017 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 338. (0.02446) BD*( 1) C 6 - O 8 ( 70.92%) 0.8421* C 6 s( 29.27%)p 2.41( 70.59%)d 0.00( 0.12%) f 0.00( 0.03%) 0.0001 -0.5193 0.1517 -0.0026 -0.0014 -0.4052 -0.0393 0.0007 0.2339 0.0227 -0.0004 -0.6959 -0.0235 -0.0047 0.0077 -0.0078 -0.0250 0.0071 0.0144 -0.0041 -0.0045 0.0045 -0.0093 -0.0045 0.0071 0.0017 -0.0010 -0.0050 0.0087 0.0000 0.0100 ( 29.08%) -0.5393* O 8 s( 40.83%)p 1.43( 58.42%)d 0.02( 0.71%) f 0.00( 0.03%) -0.0000 -0.6390 0.0018 -0.0031 -0.0002 0.6577 -0.0112 -0.0037 -0.3797 0.0065 0.0021 -0.0850 -0.0063 -0.0020 0.0580 0.0008 -0.0310 -0.0013 0.0179 0.0007 -0.0335 -0.0005 0.0370 0.0001 -0.0069 -0.0054 0.0031 0.0044 -0.0077 0.0000 -0.0112 339. (0.07517) BD*( 2) C 6 - O 8 ( 74.85%) 0.8652* C 6 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) f 0.00( 0.00%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.4994 -0.0013 0.0046 0.8650 -0.0022 0.0080 0.0000 -0.0000 0.0000 0.0212 0.0008 0.0109 0.0010 0.0189 0.0018 0.0367 0.0014 0.0000 0.0000 0.0000 0.0001 0.0001 -0.0026 -0.0015 -0.0048 0.0000 ( 25.15%) -0.5015* O 8 s( 0.00%)p 1.00( 99.43%)d 0.01( 0.54%) f 0.00( 0.03%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.4986 -0.0003 -0.0001 0.8636 -0.0005 -0.0003 0.0000 -0.0000 -0.0000 -0.0331 0.0004 -0.0160 0.0001 -0.0278 0.0002 -0.0574 0.0007 -0.0000 0.0000 -0.0000 -0.0001 -0.0001 0.0089 0.0051 0.0126 0.0000 340. (0.07690) BD*( 3) C 6 - O 8 ( 74.31%) 0.8620* C 6 s( 6.41%)p14.57( 93.38%)d 0.03( 0.20%) f 0.00( 0.01%) 0.0001 -0.2440 0.0677 0.0013 -0.0007 -0.6046 -0.0207 -0.0033 0.3491 0.0120 0.0019 0.6675 -0.0141 0.0064 0.0213 -0.0033 0.0157 0.0034 -0.0091 -0.0020 -0.0123 0.0019 0.0326 0.0006 0.0038 -0.0036 0.0021 -0.0032 0.0055 0.0000 0.0017 ( 25.69%) -0.5069* O 8 s( 8.51%)p10.69( 90.89%)d 0.07( 0.57%) f 0.00( 0.03%) -0.0000 -0.2916 0.0011 -0.0010 -0.0002 -0.1222 -0.0051 -0.0019 0.0705 0.0030 0.0011 0.9429 -0.0036 -0.0014 -0.0018 0.0009 -0.0566 -0.0001 0.0327 0.0001 0.0010 -0.0005 -0.0382 0.0006 -0.0032 0.0114 -0.0066 0.0045 -0.0077 -0.0000 0.0012 341. (0.01667) BD*( 1) N 9 - N 10 ( 44.29%) 0.6655* N 9 s( 45.00%)p 1.22( 54.93%)d 0.00( 0.04%) f 0.00( 0.02%) 0.0001 -0.6697 0.0397 0.0022 -0.0005 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7406 -0.0290 0.0047 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0189 0.0091 0.0153 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 ( 55.71%) -0.7464* N 10 s( 34.61%)p 1.87( 64.77%)d 0.02( 0.57%) f 0.00( 0.04%) -0.0000 -0.5855 0.0568 -0.0034 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.8034 0.0480 -0.0014 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0752 -0.0083 -0.0212 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 342. (0.33218) BD*( 2) N 9 - N 10 ( 44.28%) 0.6654* N 9 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.04%) f 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9995 -0.0105 -0.0107 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 0.0192 -0.0070 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0182 -0.0000 -0.0000 -0.0001 -0.0000 -0.0000 ( 55.72%) -0.7465* N 10 s( 0.00%)p 1.00( 99.46%)d 0.01( 0.51%) f 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9970 0.0228 -0.0014 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0714 -0.0027 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0180 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 343. (0.33218) BD*( 3) N 9 - N 10 ( 44.28%) 0.6654* N 9 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.04%) f 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9995 -0.0105 -0.0107 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0192 -0.0070 -0.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0182 -0.0001 -0.0000 -0.0000 -0.0000 ( 55.72%) -0.7465* N 10 s( 0.00%)p 1.00( 99.46%)d 0.01( 0.51%) f 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9970 0.0228 -0.0014 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0714 -0.0027 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0180 0.0000 -0.0000 -0.0000 -0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Fe 1 - C 2 59.6 90.0 62.0 90.0 2.4 116.1 270.0 4.4 2. BD ( 1)Fe 1 - C 4 59.6 210.0 62.0 210.0 2.4 116.1 30.0 4.4 4. BD ( 2)Fe 1 - C 5 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 5. BD ( 3)Fe 1 - C 5 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. BD ( 1)Fe 1 - C 6 59.6 330.0 62.0 330.0 2.4 116.1 150.0 4.4 7. BD ( 1) C 2 - O 3 63.5 90.0 35.3 90.0 28.2 82.8 270.0 33.6 8. BD ( 2) C 2 - O 3 63.5 90.0 90.0 0.0 90.0 90.0 0.0 90.0 9. BD ( 3) C 2 - O 3 63.5 90.0 132.3 90.0 68.8 171.0 90.0 72.6 10. BD ( 1) C 4 - O 7 63.5 210.0 35.3 210.0 28.2 82.8 30.0 33.6 11. BD ( 2) C 4 - O 7 63.5 210.0 90.0 120.0 90.0 90.0 120.0 90.0 12. BD ( 3) C 4 - O 7 63.5 210.0 132.3 210.0 68.8 171.0 210.0 72.6 14. BD ( 1) C 6 - O 8 63.5 330.0 35.3 330.0 28.2 82.8 150.0 33.6 15. BD ( 2) C 6 - O 8 63.5 330.0 90.0 60.0 90.0 90.0 60.0 90.0 16. BD ( 3) C 6 - O 8 63.5 330.0 132.3 330.0 68.8 171.0 330.0 72.6 18. BD ( 2) N 9 - N 10 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 19. BD ( 3) N 9 - N 10 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 41. LP ( 1) O 3 -- -- 63.5 90.0 -- -- -- -- 42. LP ( 1) O 7 -- -- 63.5 210.0 -- -- -- -- 43. LP ( 1) O 8 -- -- 63.5 330.0 -- -- -- -- 44. LP ( 1) N 10 -- -- 180.0 0.0 -- -- -- -- 342. BD*( 2) N 9 - N 10 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 343. BD*( 3) N 9 - N 10 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Fe 1 - C 2 / 92. RY*( 2) C 2 0.61 2.33 0.034 1. BD ( 1)Fe 1 - C 2 /117. RY*( 1) O 3 2.45 2.03 0.064 1. BD ( 1)Fe 1 - C 2 /146. RY*( 4) C 4 0.77 2.21 0.037 1. BD ( 1)Fe 1 - C 2 /198. RY*( 4) C 6 0.77 2.21 0.037 1. BD ( 1)Fe 1 - C 2 /325. BD*( 1)Fe 1 - C 2 0.81 1.06 0.026 1. BD ( 1)Fe 1 - C 2 /326. BD*( 1)Fe 1 - C 4 0.87 1.06 0.027 1. BD ( 1)Fe 1 - C 2 /329. BD*( 3)Fe 1 - C 5 8.75 0.81 0.075 1. BD ( 1)Fe 1 - C 2 /330. BD*( 1)Fe 1 - C 6 0.87 1.06 0.027 1. BD ( 1)Fe 1 - C 2 /331. BD*( 1) C 2 - O 3 0.94 1.36 0.032 1. BD ( 1)Fe 1 - C 2 /333. BD*( 3) C 2 - O 3 0.61 0.87 0.021 1. BD ( 1)Fe 1 - C 2 /334. BD*( 1) C 4 - O 7 0.57 1.36 0.025 1. BD ( 1)Fe 1 - C 2 /335. BD*( 2) C 4 - O 7 1.45 0.75 0.029 1. BD ( 1)Fe 1 - C 2 /336. BD*( 3) C 4 - O 7 1.55 0.87 0.033 1. BD ( 1)Fe 1 - C 2 /337. BD*( 1) C 5 - N 9 1.67 1.29 0.041 1. BD ( 1)Fe 1 - C 2 /338. BD*( 1) C 6 - O 8 0.57 1.36 0.025 1. BD ( 1)Fe 1 - C 2 /339. BD*( 2) C 6 - O 8 1.45 0.75 0.029 1. BD ( 1)Fe 1 - C 2 /340. BD*( 3) C 6 - O 8 1.55 0.87 0.033 2. BD ( 1)Fe 1 - C 4 / 94. RY*( 4) C 2 0.77 2.21 0.037 2. BD ( 1)Fe 1 - C 4 /144. RY*( 2) C 4 0.61 2.33 0.034 2. BD ( 1)Fe 1 - C 4 /198. RY*( 4) C 6 0.77 2.21 0.037 2. BD ( 1)Fe 1 - C 4 /221. RY*( 1) O 7 2.45 2.03 0.064 2. BD ( 1)Fe 1 - C 4 /325. BD*( 1)Fe 1 - C 2 0.87 1.06 0.027 2. BD ( 1)Fe 1 - C 4 /326. BD*( 1)Fe 1 - C 4 0.81 1.06 0.026 2. BD ( 1)Fe 1 - C 4 /328. BD*( 2)Fe 1 - C 5 6.56 0.81 0.065 2. BD ( 1)Fe 1 - C 4 /329. BD*( 3)Fe 1 - C 5 2.19 0.81 0.038 2. BD ( 1)Fe 1 - C 4 /330. BD*( 1)Fe 1 - C 6 0.87 1.06 0.027 2. BD ( 1)Fe 1 - C 4 /331. BD*( 1) C 2 - O 3 0.57 1.36 0.025 2. BD ( 1)Fe 1 - C 4 /332. BD*( 2) C 2 - O 3 1.45 0.75 0.029 2. BD ( 1)Fe 1 - C 4 /333. BD*( 3) C 2 - O 3 1.55 0.87 0.033 2. BD ( 1)Fe 1 - C 4 /334. BD*( 1) C 4 - O 7 0.94 1.36 0.032 2. BD ( 1)Fe 1 - C 4 /336. BD*( 3) C 4 - O 7 0.61 0.87 0.021 2. BD ( 1)Fe 1 - C 4 /337. BD*( 1) C 5 - N 9 1.67 1.29 0.041 2. BD ( 1)Fe 1 - C 4 /338. BD*( 1) C 6 - O 8 0.57 1.36 0.025 2. BD ( 1)Fe 1 - C 4 /339. BD*( 2) C 6 - O 8 1.45 0.75 0.029 2. BD ( 1)Fe 1 - C 4 /340. BD*( 3) C 6 - O 8 1.55 0.87 0.033 3. BD ( 1)Fe 1 - C 5 /273. RY*( 1) N 9 1.51 1.66 0.046 3. BD ( 1)Fe 1 - C 5 /276. RY*( 4) N 9 2.10 2.90 0.071 3. BD ( 1)Fe 1 - C 5 /331. BD*( 1) C 2 - O 3 1.98 1.30 0.046 3. BD ( 1)Fe 1 - C 5 /333. BD*( 3) C 2 - O 3 0.93 0.81 0.025 3. BD ( 1)Fe 1 - C 5 /334. BD*( 1) C 4 - O 7 1.98 1.30 0.046 3. BD ( 1)Fe 1 - C 5 /336. BD*( 3) C 4 - O 7 0.93 0.81 0.025 3. BD ( 1)Fe 1 - C 5 /337. BD*( 1) C 5 - N 9 2.17 1.22 0.047 3. BD ( 1)Fe 1 - C 5 /338. BD*( 1) C 6 - O 8 1.98 1.30 0.046 3. BD ( 1)Fe 1 - C 5 /340. BD*( 3) C 6 - O 8 0.93 0.81 0.025 3. BD ( 1)Fe 1 - C 5 /341. BD*( 1) N 9 - N 10 14.45 1.53 0.135 4. BD ( 2)Fe 1 - C 5 / 45. RY*( 1)Fe 1 0.67 1.23 0.029 4. BD ( 2)Fe 1 - C 5 / 49. RY*( 5)Fe 1 1.19 1.06 0.036 4. BD ( 2)Fe 1 - C 5 / 93. RY*( 3) C 2 0.54 1.21 0.026 4. BD ( 2)Fe 1 - C 5 /143. RY*( 1) C 4 0.59 1.05 0.025 4. BD ( 2)Fe 1 - C 5 /144. RY*( 2) C 4 1.39 1.86 0.051 4. BD ( 2)Fe 1 - C 5 /170. RY*( 2) C 5 0.63 1.35 0.029 4. BD ( 2)Fe 1 - C 5 /181. RY*( 13) C 5 0.55 2.59 0.038 4. BD ( 2)Fe 1 - C 5 /195. RY*( 1) C 6 0.59 1.05 0.025 4. BD ( 2)Fe 1 - C 5 /196. RY*( 2) C 6 1.39 1.86 0.051 4. BD ( 2)Fe 1 - C 5 /274. RY*( 2) N 9 1.93 2.69 0.072 4. BD ( 2)Fe 1 - C 5 /326. BD*( 1)Fe 1 - C 4 6.52 0.59 0.062 4. BD ( 2)Fe 1 - C 5 /330. BD*( 1)Fe 1 - C 6 6.52 0.59 0.062 4. BD ( 2)Fe 1 - C 5 /332. BD*( 2) C 2 - O 3 4.94 0.27 0.036 4. BD ( 2)Fe 1 - C 5 /335. BD*( 2) C 4 - O 7 1.23 0.27 0.018 4. BD ( 2)Fe 1 - C 5 /336. BD*( 3) C 4 - O 7 1.15 0.40 0.021 4. BD ( 2)Fe 1 - C 5 /339. BD*( 2) C 6 - O 8 1.23 0.27 0.018 4. BD ( 2)Fe 1 - C 5 /340. BD*( 3) C 6 - O 8 1.15 0.40 0.021 4. BD ( 2)Fe 1 - C 5 /342. BD*( 2) N 9 - N 10 89.48 0.25 0.136 5. BD ( 3)Fe 1 - C 5 / 46. RY*( 2)Fe 1 0.67 1.23 0.029 5. BD ( 3)Fe 1 - C 5 / 48. RY*( 4)Fe 1 1.19 1.06 0.036 5. BD ( 3)Fe 1 - C 5 / 91. RY*( 1) C 2 0.78 1.05 0.029 5. BD ( 3)Fe 1 - C 5 / 92. RY*( 2) C 2 1.85 1.86 0.059 5. BD ( 3)Fe 1 - C 5 /171. RY*( 3) C 5 0.63 1.35 0.029 5. BD ( 3)Fe 1 - C 5 /186. RY*( 18) C 5 0.61 2.40 0.038 5. BD ( 3)Fe 1 - C 5 /275. RY*( 3) N 9 1.93 2.69 0.072 5. BD ( 3)Fe 1 - C 5 /325. BD*( 1)Fe 1 - C 2 8.70 0.59 0.071 5. BD ( 3)Fe 1 - C 5 /326. BD*( 1)Fe 1 - C 4 2.17 0.59 0.036 5. BD ( 3)Fe 1 - C 5 /330. BD*( 1)Fe 1 - C 6 2.17 0.59 0.036 5. BD ( 3)Fe 1 - C 5 /333. BD*( 3) C 2 - O 3 1.54 0.40 0.024 5. BD ( 3)Fe 1 - C 5 /335. BD*( 2) C 4 - O 7 3.70 0.27 0.031 5. BD ( 3)Fe 1 - C 5 /339. BD*( 2) C 6 - O 8 3.70 0.27 0.031 5. BD ( 3)Fe 1 - C 5 /343. BD*( 3) N 9 - N 10 89.48 0.25 0.136 6. BD ( 1)Fe 1 - C 6 / 94. RY*( 4) C 2 0.77 2.21 0.037 6. BD ( 1)Fe 1 - C 6 /146. RY*( 4) C 4 0.77 2.21 0.037 6. BD ( 1)Fe 1 - C 6 /196. RY*( 2) C 6 0.61 2.33 0.034 6. BD ( 1)Fe 1 - C 6 /247. RY*( 1) O 8 2.45 2.03 0.064 6. BD ( 1)Fe 1 - C 6 /325. BD*( 1)Fe 1 - C 2 0.87 1.06 0.027 6. BD ( 1)Fe 1 - C 6 /326. BD*( 1)Fe 1 - C 4 0.87 1.06 0.027 6. BD ( 1)Fe 1 - C 6 /328. BD*( 2)Fe 1 - C 5 6.56 0.81 0.065 6. BD ( 1)Fe 1 - C 6 /329. BD*( 3)Fe 1 - C 5 2.19 0.81 0.038 6. BD ( 1)Fe 1 - C 6 /330. BD*( 1)Fe 1 - C 6 0.81 1.06 0.026 6. BD ( 1)Fe 1 - C 6 /331. BD*( 1) C 2 - O 3 0.57 1.36 0.025 6. BD ( 1)Fe 1 - C 6 /332. BD*( 2) C 2 - O 3 1.45 0.75 0.029 6. BD ( 1)Fe 1 - C 6 /333. BD*( 3) C 2 - O 3 1.55 0.87 0.033 6. BD ( 1)Fe 1 - C 6 /334. BD*( 1) C 4 - O 7 0.57 1.36 0.025 6. BD ( 1)Fe 1 - C 6 /335. BD*( 2) C 4 - O 7 1.45 0.75 0.029 6. BD ( 1)Fe 1 - C 6 /336. BD*( 3) C 4 - O 7 1.55 0.87 0.033 6. BD ( 1)Fe 1 - C 6 /337. BD*( 1) C 5 - N 9 1.67 1.29 0.041 6. BD ( 1)Fe 1 - C 6 /338. BD*( 1) C 6 - O 8 0.94 1.36 0.032 6. BD ( 1)Fe 1 - C 6 /340. BD*( 3) C 6 - O 8 0.61 0.87 0.021 7. BD ( 1) C 2 - O 3 / 91. RY*( 1) C 2 1.09 2.12 0.043 7. BD ( 1) C 2 - O 3 /333. BD*( 3) C 2 - O 3 0.85 1.48 0.032 8. BD ( 2) C 2 - O 3 / 45. RY*( 1)Fe 1 1.06 1.60 0.037 9. BD ( 3) C 2 - O 3 /331. BD*( 1) C 2 - O 3 0.81 1.39 0.030 10. BD ( 1) C 4 - O 7 /143. RY*( 1) C 4 1.09 2.12 0.043 10. BD ( 1) C 4 - O 7 /336. BD*( 3) C 4 - O 7 0.85 1.48 0.032 11. BD ( 2) C 4 - O 7 / 46. RY*( 2)Fe 1 0.79 1.60 0.032 12. BD ( 3) C 4 - O 7 /334. BD*( 1) C 4 - O 7 0.81 1.39 0.030 13. BD ( 1) C 5 - N 9 / 50. RY*( 6)Fe 1 0.58 2.22 0.032 13. BD ( 1) C 5 - N 9 /301. RY*( 3) N 10 4.40 3.92 0.117 13. BD ( 1) C 5 - N 9 /327. BD*( 1)Fe 1 - C 5 1.38 1.55 0.041 13. BD ( 1) C 5 - N 9 /341. BD*( 1) N 9 - N 10 5.08 1.98 0.090 14. BD ( 1) C 6 - O 8 /195. RY*( 1) C 6 1.09 2.12 0.043 14. BD ( 1) C 6 - O 8 /340. BD*( 3) C 6 - O 8 0.85 1.48 0.032 15. BD ( 2) C 6 - O 8 / 46. RY*( 2)Fe 1 0.79 1.60 0.032 16. BD ( 3) C 6 - O 8 /338. BD*( 1) C 6 - O 8 0.81 1.39 0.030 17. BD ( 1) N 9 - N 10 /169. RY*( 1) C 5 0.70 3.33 0.043 17. BD ( 1) N 9 - N 10 /172. RY*( 4) C 5 1.52 3.00 0.060 17. BD ( 1) N 9 - N 10 /175. RY*( 7) C 5 0.97 3.07 0.049 17. BD ( 1) N 9 - N 10 /337. BD*( 1) C 5 - N 9 5.58 1.93 0.093 18. BD ( 2) N 9 - N 10 /170. RY*( 2) C 5 3.25 1.67 0.066 18. BD ( 2) N 9 - N 10 /173. RY*( 5) C 5 0.99 2.86 0.048 18. BD ( 2) N 9 - N 10 /328. BD*( 2)Fe 1 - C 5 8.77 0.65 0.068 18. BD ( 2) N 9 - N 10 /342. BD*( 2) N 9 - N 10 0.58 0.57 0.018 19. BD ( 3) N 9 - N 10 /171. RY*( 3) C 5 3.25 1.67 0.066 19. BD ( 3) N 9 - N 10 /174. RY*( 6) C 5 0.99 2.86 0.048 19. BD ( 3) N 9 - N 10 /329. BD*( 3)Fe 1 - C 5 8.77 0.65 0.068 19. BD ( 3) N 9 - N 10 /343. BD*( 3) N 9 - N 10 0.58 0.57 0.018 20. CR ( 1)Fe 1 /337. BD*( 1) C 5 - N 9 1.09 252.06 0.473 21. CR ( 2)Fe 1 /331. BD*( 1) C 2 - O 3 0.56 36.36 0.128 21. CR ( 2)Fe 1 /334. BD*( 1) C 4 - O 7 0.56 36.36 0.128 21. CR ( 2)Fe 1 /337. BD*( 1) C 5 - N 9 2.07 36.28 0.247 21. CR ( 2)Fe 1 /338. BD*( 1) C 6 - O 8 0.56 36.36 0.128 22. CR ( 3)Fe 1 / 91. RY*( 1) C 2 1.75 5.86 0.090 22. CR ( 3)Fe 1 /143. RY*( 1) C 4 1.75 5.86 0.090 22. CR ( 3)Fe 1 /172. RY*( 4) C 5 1.43 6.70 0.088 22. CR ( 3)Fe 1 /195. RY*( 1) C 6 1.75 5.86 0.090 22. CR ( 3)Fe 1 /327. BD*( 1)Fe 1 - C 5 0.95 5.51 0.065 22. CR ( 3)Fe 1 /331. BD*( 1) C 2 - O 3 6.08 5.70 0.167 22. CR ( 3)Fe 1 /333. BD*( 3) C 2 - O 3 0.68 5.22 0.054 22. CR ( 3)Fe 1 /334. BD*( 1) C 4 - O 7 6.08 5.70 0.167 22. CR ( 3)Fe 1 /336. BD*( 3) C 4 - O 7 0.68 5.22 0.054 22. CR ( 3)Fe 1 /337. BD*( 1) C 5 - N 9 20.92 5.63 0.308 22. CR ( 3)Fe 1 /338. BD*( 1) C 6 - O 8 6.08 5.70 0.167 22. CR ( 3)Fe 1 /340. BD*( 3) C 6 - O 8 0.68 5.22 0.054 24. CR ( 5)Fe 1 /332. BD*( 2) C 2 - O 3 0.58 2.54 0.035 24. CR ( 5)Fe 1 /334. BD*( 1) C 4 - O 7 1.23 3.15 0.056 24. CR ( 5)Fe 1 /338. BD*( 1) C 6 - O 8 1.23 3.15 0.056 26. CR ( 7)Fe 1 /331. BD*( 1) C 2 - O 3 1.64 3.15 0.065 28. CR ( 9)Fe 1 /327. BD*( 1)Fe 1 - C 5 1.78 2.97 0.065 28. CR ( 9)Fe 1 /333. BD*( 3) C 2 - O 3 0.59 2.67 0.036 28. CR ( 9)Fe 1 /336. BD*( 3) C 4 - O 7 0.59 2.67 0.036 28. CR ( 9)Fe 1 /337. BD*( 1) C 5 - N 9 4.19 3.08 0.102 28. CR ( 9)Fe 1 /340. BD*( 3) C 6 - O 8 0.59 2.67 0.036 29. CR ( 1) C 2 /120. RY*( 4) O 3 1.44 11.57 0.115 29. CR ( 1) C 2 /325. BD*( 1)Fe 1 - C 2 0.50 10.92 0.067 29. CR ( 1) C 2 /331. BD*( 1) C 2 - O 3 0.54 11.22 0.070 30. CR ( 1) O 3 / 91. RY*( 1) C 2 6.80 20.28 0.333 30. CR ( 1) O 3 /325. BD*( 1)Fe 1 - C 2 0.73 19.82 0.108 31. CR ( 1) C 4 /224. RY*( 4) O 7 1.44 11.57 0.115 31. CR ( 1) C 4 /326. BD*( 1)Fe 1 - C 4 0.50 10.92 0.067 31. CR ( 1) C 4 /334. BD*( 1) C 4 - O 7 0.54 11.22 0.070 32. CR ( 1) C 5 / 47. RY*( 3)Fe 1 0.78 11.51 0.084 32. CR ( 1) C 5 /273. RY*( 1) N 9 1.59 11.44 0.121 32. CR ( 1) C 5 /327. BD*( 1)Fe 1 - C 5 2.43 10.88 0.145 32. CR ( 1) C 5 /337. BD*( 1) C 5 - N 9 1.02 11.00 0.095 32. CR ( 1) C 5 /341. BD*( 1) N 9 - N 10 5.65 11.31 0.226 33. CR ( 1) C 6 /250. RY*( 4) O 8 1.44 11.57 0.115 33. CR ( 1) C 6 /330. BD*( 1)Fe 1 - C 6 0.50 10.92 0.067 33. CR ( 1) C 6 /338. BD*( 1) C 6 - O 8 0.54 11.22 0.070 34. CR ( 1) O 7 /143. RY*( 1) C 4 6.80 20.28 0.333 34. CR ( 1) O 7 /326. BD*( 1)Fe 1 - C 4 0.73 19.82 0.108 35. CR ( 1) O 8 /195. RY*( 1) C 6 6.80 20.28 0.333 35. CR ( 1) O 8 /330. BD*( 1)Fe 1 - C 6 0.73 19.82 0.108 36. CR ( 1) N 9 /172. RY*( 4) C 5 1.55 16.37 0.142 36. CR ( 1) N 9 /301. RY*( 3) N 10 1.02 17.54 0.119 36. CR ( 1) N 9 /302. RY*( 4) N 10 1.64 15.89 0.144 36. CR ( 1) N 9 /327. BD*( 1)Fe 1 - C 5 0.91 15.18 0.105 37. CR ( 1) N 10 /273. RY*( 1) N 9 4.41 15.63 0.235 37. CR ( 1) N 10 /337. BD*( 1) C 5 - N 9 5.80 15.19 0.268 38. LP ( 1)Fe 1 / 93. RY*( 3) C 2 2.81 1.37 0.057 38. LP ( 1)Fe 1 /144. RY*( 2) C 4 1.37 2.02 0.048 38. LP ( 1)Fe 1 /145. RY*( 3) C 4 0.70 1.37 0.028 38. LP ( 1)Fe 1 /170. RY*( 2) C 5 1.76 1.51 0.047 38. LP ( 1)Fe 1 /173. RY*( 5) C 5 0.92 2.70 0.045 38. LP ( 1)Fe 1 /196. RY*( 2) C 6 1.37 2.02 0.048 38. LP ( 1)Fe 1 /197. RY*( 3) C 6 0.70 1.37 0.028 38. LP ( 1)Fe 1 /332. BD*( 2) C 2 - O 3 12.37 0.43 0.066 38. LP ( 1)Fe 1 /335. BD*( 2) C 4 - O 7 3.09 0.43 0.033 38. LP ( 1)Fe 1 /336. BD*( 3) C 4 - O 7 1.17 0.56 0.023 38. LP ( 1)Fe 1 /339. BD*( 2) C 6 - O 8 3.09 0.43 0.033 38. LP ( 1)Fe 1 /340. BD*( 3) C 6 - O 8 1.17 0.56 0.023 39. LP ( 2)Fe 1 / 92. RY*( 2) C 2 1.82 2.02 0.055 39. LP ( 2)Fe 1 /145. RY*( 3) C 4 2.11 1.37 0.049 39. LP ( 2)Fe 1 /171. RY*( 3) C 5 1.76 1.51 0.047 39. LP ( 2)Fe 1 /174. RY*( 6) C 5 0.92 2.70 0.045 39. LP ( 2)Fe 1 /197. RY*( 3) C 6 2.11 1.37 0.049 39. LP ( 2)Fe 1 /333. BD*( 3) C 2 - O 3 1.56 0.56 0.027 39. LP ( 2)Fe 1 /335. BD*( 2) C 4 - O 7 9.28 0.43 0.057 39. LP ( 2)Fe 1 /339. BD*( 2) C 6 - O 8 9.28 0.43 0.057 40. LP ( 3)Fe 1 /169. RY*( 1) C 5 10.70 2.38 0.148 40. LP ( 3)Fe 1 /175. RY*( 7) C 5 0.75 2.12 0.037 40. LP ( 3)Fe 1 /327. BD*( 1)Fe 1 - C 5 2.37 0.86 0.042 40. LP ( 3)Fe 1 /331. BD*( 1) C 2 - O 3 1.02 1.05 0.030 40. LP ( 3)Fe 1 /333. BD*( 3) C 2 - O 3 6.26 0.57 0.054 40. LP ( 3)Fe 1 /334. BD*( 1) C 4 - O 7 1.02 1.05 0.030 40. LP ( 3)Fe 1 /336. BD*( 3) C 4 - O 7 6.26 0.57 0.054 40. LP ( 3)Fe 1 /337. BD*( 1) C 5 - N 9 2.92 0.98 0.049 40. LP ( 3)Fe 1 /338. BD*( 1) C 6 - O 8 1.02 1.05 0.030 40. LP ( 3)Fe 1 /340. BD*( 3) C 6 - O 8 6.26 0.57 0.054 41. LP ( 1) O 3 / 91. RY*( 1) C 2 16.86 1.72 0.152 41. LP ( 1) O 3 /121. RY*( 5) O 3 0.56 4.55 0.045 41. LP ( 1) O 3 /325. BD*( 1)Fe 1 - C 2 3.39 1.26 0.059 42. LP ( 1) O 7 /143. RY*( 1) C 4 16.86 1.72 0.152 42. LP ( 1) O 7 /225. RY*( 5) O 7 0.56 4.55 0.045 42. LP ( 1) O 7 /326. BD*( 1)Fe 1 - C 4 3.39 1.26 0.059 43. LP ( 1) O 8 /195. RY*( 1) C 6 16.86 1.72 0.152 43. LP ( 1) O 8 /251. RY*( 5) O 8 0.56 4.55 0.045 43. LP ( 1) O 8 /330. BD*( 1)Fe 1 - C 6 3.39 1.26 0.059 44. LP ( 1) N 10 /176. RY*( 8) C 5 0.56 2.29 0.032 44. LP ( 1) N 10 /273. RY*( 1) N 9 12.44 1.74 0.132 44. LP ( 1) N 10 /276. RY*( 4) N 9 0.58 2.98 0.037 44. LP ( 1) N 10 /281. RY*( 9) N 9 0.81 4.26 0.053 44. LP ( 1) N 10 /337. BD*( 1) C 5 - N 9 20.67 1.30 0.147 342. BD*( 2) N 9 - N 10 /278. RY*( 6) N 9 0.52 1.81 0.067 342. BD*( 2) N 9 - N 10 /285. RY*( 13) N 9 0.52 4.07 0.101 342. BD*( 2) N 9 - N 10 /299. RY*( 1) N 10 5.03 0.79 0.137 342. BD*( 2) N 9 - N 10 /310. RY*( 12) N 10 0.72 1.72 0.077 342. BD*( 2) N 9 - N 10 /328. BD*( 2)Fe 1 - C 5 28.46 0.09 0.100 343. BD*( 3) N 9 - N 10 /279. RY*( 7) N 9 0.52 1.81 0.067 343. BD*( 3) N 9 - N 10 /300. RY*( 2) N 10 5.03 0.79 0.137 343. BD*( 3) N 9 - N 10 /312. RY*( 14) N 10 0.72 1.72 0.077 343. BD*( 3) N 9 - N 10 /329. BD*( 3)Fe 1 - C 5 28.46 0.09 0.100 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4N2O3Fe) 1. BD ( 1)Fe 1 - C 2 1.95084 -0.68773 329(g),117(v),337(v),336(v) 340(v),335(v),339(v),331(g) 326(g),330(g),325(g),146(v) 198(v),92(g),333(g),334(v) 338(v) 2. BD ( 1)Fe 1 - C 4 1.95084 -0.68773 328(g),221(v),329(g),337(v) 333(v),340(v),332(v),339(v) 334(g),325(g),330(g),326(g) 94(v),198(v),144(g),336(g) 331(v),338(v) 3. BD ( 1)Fe 1 - C 5 1.90460 -0.62607 341(v),337(g),276(v),331(v) 334(v),338(v),273(v),333(v) 336(v),340(v) 4. BD ( 2)Fe 1 - C 5 1.58557 -0.21411 342(v),326(g),330(g),332(v) 274(v),144(v),196(v),49(g) 335(v),339(v),336(v),340(v) 45(g),170(g),143(v),195(v) 181(g),93(v) 5. BD ( 3)Fe 1 - C 5 1.58557 -0.21411 343(v),325(g),335(v),339(v) 326(g),330(g),275(v),92(v) 333(v),48(g),91(v),46(g) 171(g),186(g) 6. BD ( 1)Fe 1 - C 6 1.95084 -0.68773 328(g),247(v),329(g),337(v) 333(v),336(v),332(v),335(v) 338(g),325(g),326(g),330(g) 94(v),146(v),196(g),340(g) 331(v),334(v) 7. BD ( 1) C 2 - O 3 1.99806 -1.29001 91(g),333(g) 8. BD ( 2) C 2 - O 3 1.99798 -0.57637 45(v) 9. BD ( 3) C 2 - O 3 1.99694 -0.72327 331(g) 10. BD ( 1) C 4 - O 7 1.99806 -1.29001 143(g),336(g) 11. BD ( 2) C 4 - O 7 1.99798 -0.57637 46(v) 12. BD ( 3) C 4 - O 7 1.99694 -0.72327 334(g) 13. BD ( 1) C 5 - N 9 1.99208 -1.07603 341(g),301(v),327(g),50(v) 14. BD ( 1) C 6 - O 8 1.99806 -1.29001 195(g),340(g) 15. BD ( 2) C 6 - O 8 1.99798 -0.57637 46(v) 16. BD ( 3) C 6 - O 8 1.99694 -0.72327 338(g) 17. BD ( 1) N 9 - N 10 1.99603 -1.33047 337(g),172(v),175(v),169(v) 18. BD ( 2) N 9 - N 10 1.97072 -0.53308 328(v),170(v),173(v),342(g) 19. BD ( 3) N 9 - N 10 1.97072 -0.53308 329(v),171(v),174(v),343(g) 20. CR ( 1)Fe 1 2.00000 -251.45935 337(v) 21. CR ( 2)Fe 1 1.99999 -35.68639 337(v),331(v),334(v),338(v) 22. CR ( 3)Fe 1 1.98692 -5.02877 337(v),331(v),334(v),338(v) 91(v),143(v),195(v),172(v) 327(g),333(v),336(v),340(v) 23. CR ( 4)Fe 1 2.00000 -26.45259 24. CR ( 5)Fe 1 1.99560 -2.48429 334(v),338(v),332(v) 25. CR ( 6)Fe 1 2.00000 -26.45259 26. CR ( 7)Fe 1 1.99560 -2.48429 331(v) 27. CR ( 8)Fe 1 2.00000 -26.46253 28. CR ( 9)Fe 1 1.99436 -2.48677 337(v),327(g),333(v),336(v) 340(v) 29. CR ( 1) C 2 1.99932 -10.54470 120(v),331(g),325(g) 30. CR ( 1) O 3 1.99975 -19.44364 91(v),325(v) 31. CR ( 1) C 4 1.99932 -10.54470 224(v),334(g),326(g) 32. CR ( 1) C 5 1.99859 -10.40107 341(v),327(g),273(v),337(g) 47(v) 33. CR ( 1) C 6 1.99932 -10.54470 250(v),338(g),330(g) 34. CR ( 1) O 7 1.99975 -19.44364 143(v),326(v) 35. CR ( 1) O 8 1.99975 -19.44364 195(v),330(v) 36. CR ( 1) N 9 1.99946 -14.69744 302(v),172(v),301(v),327(v) 37. CR ( 1) N 10 1.99967 -14.59478 337(v),273(v) 38. LP ( 1)Fe 1 1.91118 -0.37678 332(v),335(v),339(v),93(v) 170(v),144(v),196(v),336(v) 340(v),173(v),145(v),197(v) 39. LP ( 2)Fe 1 1.91118 -0.37678 335(v),339(v),145(v),197(v) 92(v),171(v),333(v),174(v) 40. LP ( 3)Fe 1 1.83928 -0.37922 169(v),333(v),336(v),340(v) 337(v),327(g),331(v),334(v) 338(v),175(v) 41. LP ( 1) O 3 1.97991 -0.88578 91(v),325(v),121(g) 42. LP ( 1) O 7 1.97991 -0.88578 143(v),326(v),225(g) 43. LP ( 1) O 8 1.97991 -0.88578 195(v),330(v),251(g) 44. LP ( 1) N 10 1.97003 -0.70207 337(v),273(v),281(v),276(v) 176(r) 45. RY*( 1)Fe 1 0.00228 1.01953 46. RY*( 2)Fe 1 0.00228 1.01953 47. RY*( 3)Fe 1 0.00146 1.10598 48. RY*( 4)Fe 1 0.00072 0.85070 49. RY*( 5)Fe 1 0.00072 0.85070 50. RY*( 6)Fe 1 0.00046 1.14161 51. RY*( 7)Fe 1 0.00017 2.39819 52. RY*( 8)Fe 1 0.00010 1.57090 53. RY*( 9)Fe 1 0.00010 1.57090 54. RY*( 10)Fe 1 0.00006 2.58599 55. RY*( 11)Fe 1 0.00004 1.55380 56. RY*( 12)Fe 1 0.00002 2.58522 57. RY*( 13)Fe 1 0.00003 2.74165 58. RY*( 14)Fe 1 0.00002 2.58666 59. RY*( 15)Fe 1 0.00002 2.69707 60. RY*( 16)Fe 1 0.00002 2.69563 61. RY*( 17)Fe 1 0.00000 2.32766 62. RY*( 18)Fe 1 0.00000 2.35536 63. RY*( 19)Fe 1 0.00000 2.44719 64. RY*( 20)Fe 1 0.00000 2.38769 65. RY*( 21)Fe 1 0.00001 3.53866 66. RY*( 22)Fe 1 0.00000 3.06099 67. RY*( 23)Fe 1 0.00000 2.93871 68. RY*( 24)Fe 1 0.00000 2.29000 69. RY*( 25)Fe 1 0.00000 9.02338 70. RY*( 26)Fe 1 0.00000 2.73189 71. RY*( 27)Fe 1 0.00000 9.16329 72. RY*( 28)Fe 1 0.00000 2.71815 73. RY*( 29)Fe 1 0.00000 9.16656 74. RY*( 30)Fe 1 0.00000 2.48814 75. RY*( 31)Fe 1 0.00000 9.40851 76. RY*( 32)Fe 1 0.00000 2.93440 77. RY*( 33)Fe 1 0.00000 9.42270 78. RY*( 34)Fe 1 0.00000 2.66716 79. RY*( 35)Fe 1 0.00000 9.41696 80. RY*( 36)Fe 1 0.00000 2.75186 81. RY*( 37)Fe 1 0.00000 9.36097 82. RY*( 38)Fe 1 0.00000 8.51133 83. RY*( 39)Fe 1 0.00000 8.62398 84. RY*( 40)Fe 1 0.00000 8.62405 85. RY*( 41)Fe 1 0.00000 8.58328 86. RY*( 42)Fe 1 0.00000 8.58343 87. RY*( 43)Fe 1 0.00000 8.58996 88. RY*( 44)Fe 1 0.00000 8.55792 89. RY*( 45)Fe 1 0.00000 8.60782 90. RY*( 46)Fe 1 0.00000 8.60781 91. RY*( 1) C 2 0.01678 0.83298 92. RY*( 2) C 2 0.00367 1.64442 93. RY*( 3) C 2 0.00296 0.99324 94. RY*( 4) C 2 0.00148 1.52687 95. RY*( 5) C 2 0.00086 2.77595 96. RY*( 6) C 2 0.00078 2.66578 97. RY*( 7) C 2 0.00010 1.24605 98. RY*( 8) C 2 0.00008 1.16105 99. RY*( 9) C 2 0.00007 3.13426 100. RY*( 10) C 2 0.00004 1.44640 101. RY*( 11) C 2 0.00002 0.87433 102. RY*( 12) C 2 0.00000 19.74435 103. RY*( 13) C 2 0.00000 2.72109 104. RY*( 14) C 2 0.00001 1.38960 105. RY*( 15) C 2 0.00000 2.61581 106. RY*( 16) C 2 0.00000 2.88177 107. RY*( 17) C 2 0.00001 3.26091 108. RY*( 18) C 2 0.00001 2.22684 109. RY*( 19) C 2 0.00001 2.57827 110. RY*( 20) C 2 0.00000 3.12219 111. RY*( 21) C 2 0.00000 2.80304 112. RY*( 22) C 2 0.00000 3.67670 113. RY*( 23) C 2 0.00000 3.43691 114. RY*( 24) C 2 0.00000 3.32074 115. RY*( 25) C 2 0.00000 3.45263 116. RY*( 26) C 2 0.00000 3.38007 117. RY*( 1) O 3 0.00128 1.34017 118. RY*( 2) O 3 0.00095 0.87152 119. RY*( 3) O 3 0.00079 0.92434 120. RY*( 4) O 3 0.00022 1.02839 121. RY*( 5) O 3 0.00004 3.66556 122. RY*( 6) O 3 0.00001 1.63888 123. RY*( 7) O 3 0.00001 3.19267 124. RY*( 8) O 3 0.00000 2.69793 125. RY*( 9) O 3 0.00000 2.88409 126. RY*( 10) O 3 0.00000 41.19166 127. RY*( 11) O 3 0.00000 6.19404 128. RY*( 12) O 3 0.00001 1.51776 129. RY*( 13) O 3 0.00000 6.12103 130. RY*( 14) O 3 0.00000 3.94676 131. RY*( 15) O 3 0.00000 6.36296 132. RY*( 16) O 3 0.00001 1.70219 133. RY*( 17) O 3 0.00000 6.35676 134. RY*( 18) O 3 0.00001 1.86093 135. RY*( 19) O 3 0.00000 6.18219 136. RY*( 20) O 3 0.00000 5.39753 137. RY*( 21) O 3 0.00000 5.16350 138. RY*( 22) O 3 0.00000 5.59563 139. RY*( 23) O 3 0.00000 5.62504 140. RY*( 24) O 3 0.00000 5.40710 141. RY*( 25) O 3 0.00000 5.49969 142. RY*( 26) O 3 0.00000 5.59652 143. RY*( 1) C 4 0.01678 0.83298 144. RY*( 2) C 4 0.00367 1.64442 145. RY*( 3) C 4 0.00296 0.99324 146. RY*( 4) C 4 0.00148 1.52687 147. RY*( 5) C 4 0.00086 2.77595 148. RY*( 6) C 4 0.00078 2.66578 149. RY*( 7) C 4 0.00010 1.24605 150. RY*( 8) C 4 0.00007 2.57189 151. RY*( 9) C 4 0.00008 1.72342 152. RY*( 10) C 4 0.00004 1.44640 153. RY*( 11) C 4 0.00002 1.47438 154. RY*( 12) C 4 0.00001 1.18331 155. RY*( 13) C 4 0.00002 0.98688 156. RY*( 14) C 4 0.00000 19.69609 157. RY*( 15) C 4 0.00000 3.07919 158. RY*( 16) C 4 0.00001 3.00517 159. RY*( 17) C 4 0.00001 2.65610 160. RY*( 18) C 4 0.00000 3.39316 161. RY*( 19) C 4 0.00000 2.91491 162. RY*( 20) C 4 0.00000 3.13558 163. RY*( 21) C 4 0.00000 3.45946 164. RY*( 22) C 4 0.00000 2.99749 165. RY*( 23) C 4 0.00000 3.31956 166. RY*( 24) C 4 0.00000 3.31928 167. RY*( 25) C 4 0.00000 3.47169 168. RY*( 26) C 4 0.00000 3.39301 169. RY*( 1) C 5 0.00855 1.99660 170. RY*( 2) C 5 0.00464 1.13342 171. RY*( 3) C 5 0.00464 1.13342 172. RY*( 4) C 5 0.00192 1.67157 173. RY*( 5) C 5 0.00125 2.32748 174. RY*( 6) C 5 0.00125 2.32748 175. RY*( 7) C 5 0.00078 1.74158 176. RY*( 8) C 5 0.00008 1.59018 177. RY*( 9) C 5 0.00006 1.69279 178. RY*( 10) C 5 0.00006 1.69279 179. RY*( 11) C 5 0.00007 3.61901 180. RY*( 12) C 5 0.00002 1.51705 181. RY*( 13) C 5 0.00001 2.37649 182. RY*( 14) C 5 0.00001 1.10094 183. RY*( 15) C 5 0.00001 1.27679 184. RY*( 16) C 5 0.00000 2.36953 185. RY*( 17) C 5 0.00000 2.65155 186. RY*( 18) C 5 0.00001 2.18458 187. RY*( 19) C 5 0.00000 21.46088 188. RY*( 20) C 5 0.00001 3.95162 189. RY*( 21) C 5 0.00000 3.62603 190. RY*( 22) C 5 0.00000 3.61909 191. RY*( 23) C 5 0.00000 2.80526 192. RY*( 24) C 5 0.00000 2.71257 193. RY*( 25) C 5 0.00000 2.72285 194. RY*( 26) C 5 0.00000 2.72456 195. RY*( 1) C 6 0.01678 0.83298 196. RY*( 2) C 6 0.00367 1.64442 197. RY*( 3) C 6 0.00296 0.99324 198. RY*( 4) C 6 0.00148 1.52687 199. RY*( 5) C 6 0.00086 2.77595 200. RY*( 6) C 6 0.00078 2.66578 201. RY*( 7) C 6 0.00010 1.24605 202. RY*( 8) C 6 0.00007 2.57189 203. RY*( 9) C 6 0.00008 1.72342 204. RY*( 10) C 6 0.00004 1.44640 205. RY*( 11) C 6 0.00002 1.47438 206. RY*( 12) C 6 0.00001 1.18331 207. RY*( 13) C 6 0.00002 0.98688 208. RY*( 14) C 6 0.00000 19.69609 209. RY*( 15) C 6 0.00000 3.07919 210. RY*( 16) C 6 0.00001 3.00517 211. RY*( 17) C 6 0.00001 2.65610 212. RY*( 18) C 6 0.00000 3.39316 213. RY*( 19) C 6 0.00000 2.91491 214. RY*( 20) C 6 0.00000 3.13558 215. RY*( 21) C 6 0.00000 3.45946 216. RY*( 22) C 6 0.00000 2.99749 217. RY*( 23) C 6 0.00000 3.31956 218. RY*( 24) C 6 0.00000 3.31928 219. RY*( 25) C 6 0.00000 3.47169 220. RY*( 26) C 6 0.00000 3.39301 221. RY*( 1) O 7 0.00128 1.34017 222. RY*( 2) O 7 0.00095 0.87152 223. RY*( 3) O 7 0.00079 0.92434 224. RY*( 4) O 7 0.00022 1.02839 225. RY*( 5) O 7 0.00004 3.66556 226. RY*( 6) O 7 0.00000 41.17760 227. RY*( 7) O 7 0.00000 2.80191 228. RY*( 8) O 7 0.00000 3.06535 229. RY*( 9) O 7 0.00000 2.88662 230. RY*( 10) O 7 0.00001 1.87754 231. RY*( 11) O 7 0.00000 6.31153 232. RY*( 12) O 7 0.00001 3.51742 233. RY*( 13) O 7 0.00000 6.30357 234. RY*( 14) O 7 0.00001 1.80437 235. RY*( 15) O 7 0.00000 6.18170 236. RY*( 16) O 7 0.00001 1.65018 237. RY*( 17) O 7 0.00000 6.22796 238. RY*( 18) O 7 0.00001 1.85521 239. RY*( 19) O 7 0.00000 6.18213 240. RY*( 20) O 7 0.00000 5.39729 241. RY*( 21) O 7 0.00000 5.48762 242. RY*( 22) O 7 0.00000 5.27144 243. RY*( 23) O 7 0.00000 5.46399 244. RY*( 24) O 7 0.00000 5.57069 245. RY*( 25) O 7 0.00000 5.50516 246. RY*( 26) O 7 0.00000 5.59560 247. RY*( 1) O 8 0.00128 1.34017 248. RY*( 2) O 8 0.00095 0.87152 249. RY*( 3) O 8 0.00079 0.92434 250. RY*( 4) O 8 0.00022 1.02839 251. RY*( 5) O 8 0.00004 3.66556 252. RY*( 6) O 8 0.00000 41.17760 253. RY*( 7) O 8 0.00000 2.80191 254. RY*( 8) O 8 0.00000 3.06535 255. RY*( 9) O 8 0.00000 2.88662 256. RY*( 10) O 8 0.00001 1.87754 257. RY*( 11) O 8 0.00000 6.31153 258. RY*( 12) O 8 0.00001 3.51742 259. RY*( 13) O 8 0.00000 6.30357 260. RY*( 14) O 8 0.00001 1.80437 261. RY*( 15) O 8 0.00000 6.18170 262. RY*( 16) O 8 0.00001 1.65018 263. RY*( 17) O 8 0.00000 6.22796 264. RY*( 18) O 8 0.00001 1.85521 265. RY*( 19) O 8 0.00000 6.18213 266. RY*( 20) O 8 0.00000 5.39729 267. RY*( 21) O 8 0.00000 5.48762 268. RY*( 22) O 8 0.00000 5.27144 269. RY*( 23) O 8 0.00000 5.46399 270. RY*( 24) O 8 0.00000 5.57069 271. RY*( 25) O 8 0.00000 5.50516 272. RY*( 26) O 8 0.00000 5.59560 273. RY*( 1) N 9 0.01220 1.03748 274. RY*( 2) N 9 0.00244 2.47452 275. RY*( 3) N 9 0.00244 2.47452 276. RY*( 4) N 9 0.00081 2.27370 277. RY*( 5) N 9 0.00007 2.89806 278. RY*( 6) N 9 0.00003 1.84192 279. RY*( 7) N 9 0.00003 1.84192 280. RY*( 8) N 9 0.00002 2.33629 281. RY*( 9) N 9 0.00001 3.55932 282. RY*( 10) N 9 0.00000 3.68237 283. RY*( 11) N 9 0.00000 2.18506 284. RY*( 12) N 9 0.00000 31.40150 285. RY*( 13) N 9 0.00000 4.10142 286. RY*( 14) N 9 0.00001 2.40790 287. RY*( 15) N 9 0.00000 4.04040 288. RY*( 16) N 9 0.00000 3.68234 289. RY*( 17) N 9 0.00000 2.18502 290. RY*( 18) N 9 0.00001 2.32510 291. RY*( 19) N 9 0.00000 5.88598 292. RY*( 20) N 9 0.00001 5.94545 293. RY*( 21) N 9 0.00000 5.12869 294. RY*( 22) N 9 0.00000 5.10699 295. RY*( 23) N 9 0.00000 4.32514 296. RY*( 24) N 9 0.00000 4.32514 297. RY*( 25) N 9 0.00000 3.82438 298. RY*( 26) N 9 0.00000 3.82438 299. RY*( 1) N 10 0.00582 0.82127 300. RY*( 2) N 10 0.00582 0.82127 301. RY*( 3) N 10 0.00232 2.84412 302. RY*( 4) N 10 0.00024 1.19636 303. RY*( 5) N 10 0.00003 2.03052 304. RY*( 6) N 10 0.00000 30.74564 305. RY*( 7) N 10 0.00000 1.89086 306. RY*( 8) N 10 0.00001 1.63430 307. RY*( 9) N 10 0.00001 2.53623 308. RY*( 10) N 10 0.00000 1.41257 309. RY*( 11) N 10 0.00000 4.08830 310. RY*( 12) N 10 0.00000 1.75722 311. RY*( 13) N 10 0.00000 4.29925 312. RY*( 14) N 10 0.00000 1.75722 313. RY*( 15) N 10 0.00000 4.29925 314. RY*( 16) N 10 0.00000 1.41257 315. RY*( 17) N 10 0.00000 4.08830 316. RY*( 18) N 10 0.00000 1.89086 317. RY*( 19) N 10 0.00000 4.59717 318. RY*( 20) N 10 0.00000 5.24908 319. RY*( 21) N 10 0.00000 4.69172 320. RY*( 22) N 10 0.00000 4.69172 321. RY*( 23) N 10 0.00000 4.15940 322. RY*( 24) N 10 0.00000 4.15940 323. RY*( 25) N 10 0.00000 3.87496 324. RY*( 26) N 10 0.00000 3.87496 325. BD*( 1)Fe 1 - C 2 0.02970 0.37466 326. BD*( 1)Fe 1 - C 4 0.02970 0.37466 327. BD*( 1)Fe 1 - C 5 0.00360 0.47869 328. BD*( 2)Fe 1 - C 5 0.06328 0.12035 329. BD*( 3)Fe 1 - C 5 0.06328 0.12035 330. BD*( 1)Fe 1 - C 6 0.02970 0.37466 331. BD*( 1) C 2 - O 3 0.02446 0.67064 332. BD*( 2) C 2 - O 3 0.07517 0.05775 333. BD*( 3) C 2 - O 3 0.07690 0.18684 334. BD*( 1) C 4 - O 7 0.02446 0.67064 335. BD*( 2) C 4 - O 7 0.07517 0.05775 336. BD*( 3) C 4 - O 7 0.07690 0.18684 337. BD*( 1) C 5 - N 9 0.03970 0.59767 338. BD*( 1) C 6 - O 8 0.02446 0.67064 339. BD*( 2) C 6 - O 8 0.07517 0.05775 340. BD*( 3) C 6 - O 8 0.07690 0.18684 341. BD*( 1) N 9 - N 10 0.01667 0.90513 342. BD*( 2) N 9 - N 10 0.33218 0.03335 328(v),299(g),310(g),285(g) 278(g) 343. BD*( 3) N 9 - N 10 0.33218 0.03335 329(v),300(g),312(g),279(g) ------------------------------- Total Lewis 86.37548 ( 98.1540%) Valence non-Lewis 1.46956 ( 1.6700%) Rydberg non-Lewis 0.15496 ( 0.1761%) ------------------------------- Total unit 1 88.00000 (100.0000%) Charge unit 1 0.00000 Sorting of NBOs: 20 21 27 25 23 34 30 35 36 37 Sorting of NBOs: 29 33 31 32 22 28 24 26 17 7 Sorting of NBOs: 10 14 13 42 41 43 16 12 9 44 Sorting of NBOs: 6 1 2 3 11 15 8 18 19 40 Sorting of NBOs: 38 39 5 4 343 342 332 339 335 328 Sorting of NBOs: 329 333 336 340 326 330 325 327 337 338 Sorting of NBOs: 334 331 299 300 143 195 91 48 49 118 Sorting of NBOs: 248 222 101 341 223 119 249 155 207 145 Sorting of NBOs: 197 93 46 45 224 250 120 273 182 47 Sorting of NBOs: 170 171 50 98 154 206 302 149 201 97 Sorting of NBOs: 183 117 221 247 104 314 308 152 204 100 Sorting of NBOs: 153 205 180 128 94 198 146 55 52 53 Sorting of NBOs: 176 306 122 144 196 92 262 236 172 178 Sorting of NBOs: 177 132 203 151 175 310 312 260 234 279 Sorting of NBOs: 278 264 238 134 230 256 305 316 169 303 Sorting of NBOs: 186 289 283 108 276 68 290 173 174 61 Sorting of NBOs: 280 62 184 181 64 51 286 63 274 275 Sorting of NBOs: 74 307 202 150 109 56 54 58 105 185 Sorting of NBOs: 159 211 200 148 96 78 60 59 124 192 Sorting of NBOs: 72 103 193 194 70 57 80 199 147 95 Sorting of NBOs: 253 227 111 191 301 106 125 255 229 277 Sorting of NBOs: 213 161 76 67 216 164 158 210 66 228 Sorting of NBOs: 254 209 157 110 99 214 162 123 107 218 Sorting of NBOs: 166 217 165 114 116 220 168 212 160 113 Sorting of NBOs: 115 215 163 167 219 258 232 65 281 179 Sorting of NBOs: 190 189 225 251 121 112 288 282 298 297 Sorting of NBOs: 323 324 130 188 287 315 309 285 322 321 Sorting of NBOs: 313 311 295 296 317 319 320 294 293 137 Sorting of NBOs: 318 242 268 266 240 136 140 243 269 241 Sorting of NBOs: 267 141 245 271 270 244 272 246 138 142 Sorting of NBOs: 139 291 292 129 235 261 265 239 135 127 Sorting of NBOs: 263 237 233 259 257 231 133 131 82 88 Sorting of NBOs: 85 86 87 90 89 83 84 69 71 73 Sorting of NBOs: 81 75 79 77 156 208 102 187 304 284 Sorting of NBOs: 252 226 126 Reordering of NBOs for storage: 20 21 27 25 23 34 30 35 36 37 Reordering of NBOs for storage: 29 33 31 32 22 28 24 26 17 7 Reordering of NBOs for storage: 10 14 13 42 41 43 16 12 9 44 Reordering of NBOs for storage: 6 1 2 3 11 15 8 18 19 40 Reordering of NBOs for storage: 38 39 5 4 343 342 332 339 335 328 Reordering of NBOs for storage: 329 333 336 340 326 330 325 327 337 338 Reordering of NBOs for storage: 334 331 341 299 300 143 195 91 48 49 Reordering of NBOs for storage: 118 248 222 101 223 119 249 155 207 145 Reordering of NBOs for storage: 197 93 46 45 224 250 120 273 182 47 Reordering of NBOs for storage: 170 171 50 98 154 206 302 149 201 97 Reordering of NBOs for storage: 183 117 221 247 104 314 308 152 204 100 Reordering of NBOs for storage: 153 205 180 128 94 198 146 55 52 53 Reordering of NBOs for storage: 176 306 122 144 196 92 262 236 172 178 Reordering of NBOs for storage: 177 132 203 151 175 310 312 260 234 279 Reordering of NBOs for storage: 278 264 238 134 230 256 305 316 169 303 Reordering of NBOs for storage: 186 289 283 108 276 68 290 173 174 61 Reordering of NBOs for storage: 280 62 184 181 64 51 286 63 274 275 Reordering of NBOs for storage: 74 307 202 150 109 56 54 58 105 185 Reordering of NBOs for storage: 159 211 200 148 96 78 60 59 124 192 Reordering of NBOs for storage: 72 103 193 194 70 57 80 199 147 95 Reordering of NBOs for storage: 253 227 111 191 301 106 125 255 229 277 Reordering of NBOs for storage: 213 161 76 67 216 164 158 210 66 228 Reordering of NBOs for storage: 254 209 157 110 99 214 162 123 107 218 Reordering of NBOs for storage: 166 217 165 114 116 220 168 212 160 113 Reordering of NBOs for storage: 115 215 163 167 219 258 232 65 281 179 Reordering of NBOs for storage: 190 189 225 251 121 112 288 282 298 297 Reordering of NBOs for storage: 323 324 130 188 287 315 309 285 322 321 Reordering of NBOs for storage: 313 311 295 296 317 319 320 294 293 137 Reordering of NBOs for storage: 318 242 268 266 240 136 140 243 269 241 Reordering of NBOs for storage: 267 141 245 271 270 244 272 246 138 142 Reordering of NBOs for storage: 139 291 292 129 235 261 265 239 135 127 Reordering of NBOs for storage: 263 237 233 259 257 231 133 131 82 88 Reordering of NBOs for storage: 85 86 87 90 89 83 84 69 71 73 Reordering of NBOs for storage: 81 75 79 77 156 208 102 187 304 284 Reordering of NBOs for storage: 252 226 126 Labels of output orbitals: CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR BD BD Labels of output orbitals: BD BD BD LP LP LP BD BD BD LP BD BD BD BD BD BD BD BD BD LP Labels of output orbitals: LP LP BD BD BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* Labels of output orbitals: BD* BD* BD* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* GSVD: LWork= -2288 too small for GESVD, short by 10340 words or 10340 for optimal perf. GSVD: LWork= -91793 too small for GESVD, short by 451490 words or 451490 for optimal perf. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 6903 NPrTT= 24347 LenC2= 6374 LenP2D= 16364. LDataN: DoStor=T MaxTD1=10 Len= 848 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 --- -6.2938 -6.1720 -2.2956 -0.3579 0.2560 8.8150 Low frequencies --- 15.6170 15.9447 77.6621 Diagonal vibrational polarizability: 15.4087444 15.4152271 54.5344316 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 E E E Frequencies -- 11.2072 11.3819 77.6613 Red. masses -- 16.1977 16.1981 16.1534 Frc consts -- 0.0012 0.0012 0.0574 IR Inten -- 0.0005 0.0005 0.0350 Atom AN X Y Z X Y Z X Y Z 1 26 -0.00 -0.21 0.00 -0.21 0.00 -0.00 -0.14 -0.00 0.00 2 6 -0.00 -0.05 -0.31 -0.05 0.00 0.00 0.19 -0.00 0.00 3 8 0.00 0.04 -0.50 0.08 -0.00 0.00 0.66 -0.00 0.00 4 6 -0.00 -0.05 0.15 -0.05 -0.00 0.26 -0.10 -0.17 -0.05 5 6 -0.00 -0.13 0.00 -0.13 0.00 -0.00 -0.15 -0.00 0.00 6 6 0.00 -0.05 0.15 -0.05 0.00 -0.26 -0.10 0.17 0.05 7 8 -0.02 0.07 0.25 0.05 -0.02 0.43 -0.04 -0.40 -0.19 8 8 0.02 0.07 0.25 0.05 0.02 -0.43 -0.04 0.40 0.19 9 7 0.00 0.27 0.00 0.27 -0.00 -0.00 -0.05 -0.00 0.00 10 7 0.00 0.58 0.00 0.58 -0.00 -0.00 0.05 0.00 0.00 4 5 6 E A1 E Frequencies -- 77.6628 88.3878 204.2913 Red. masses -- 16.1524 16.9013 13.0526 Frc consts -- 0.0574 0.0778 0.3210 IR Inten -- 0.0349 0.0849 2.0444 Atom AN X Y Z X Y Z X Y Z 1 26 0.00 -0.14 0.00 0.00 -0.00 -0.19 0.00 -0.07 0.00 2 6 -0.00 -0.19 0.06 -0.00 -0.15 0.02 0.00 -0.19 0.07 3 8 -0.00 -0.27 0.22 -0.00 -0.33 0.38 -0.00 -0.06 -0.20 4 6 -0.17 0.10 -0.03 0.13 0.07 0.02 -0.04 -0.13 -0.04 5 6 0.00 -0.15 0.00 0.00 -0.00 -0.21 -0.00 0.75 -0.00 6 6 0.17 0.10 -0.03 -0.13 0.07 0.02 0.04 -0.13 -0.04 7 8 -0.40 0.43 -0.11 0.29 0.17 0.38 -0.07 0.06 0.10 8 8 0.40 0.43 -0.11 -0.29 0.17 0.38 0.07 0.06 0.10 9 7 0.00 -0.05 0.00 -0.00 0.00 -0.20 -0.00 0.34 -0.00 10 7 -0.00 0.05 0.00 -0.00 0.00 -0.21 0.00 -0.40 -0.00 7 8 9 E A1 ?A Frequencies -- 204.4222 318.5022 339.2095 Red. masses -- 13.0520 14.1157 12.7022 Frc consts -- 0.3214 0.8437 0.8611 IR Inten -- 2.0331 63.2057 0.0001 Atom AN X Y Z X Y Z X Y Z 1 26 -0.07 -0.00 0.00 -0.00 0.00 -0.07 -0.00 -0.00 -0.00 2 6 -0.11 -0.00 0.00 -0.00 0.34 0.12 0.52 0.00 0.00 3 8 0.10 -0.00 -0.00 0.00 0.31 0.20 -0.24 0.00 0.00 4 6 -0.17 -0.04 -0.06 -0.30 -0.17 0.12 -0.26 0.45 -0.00 5 6 0.75 0.00 0.00 -0.00 -0.00 -0.23 0.00 -0.00 -0.00 6 6 -0.17 0.04 0.06 0.30 -0.17 0.12 -0.26 -0.45 0.00 7 8 -0.02 -0.07 0.17 -0.27 -0.15 0.20 0.12 -0.21 -0.00 8 8 -0.02 0.07 -0.17 0.27 -0.15 0.20 0.12 0.21 0.00 9 7 0.34 0.00 0.00 -0.00 -0.00 -0.26 0.00 -0.00 -0.00 10 7 -0.40 -0.00 0.00 0.00 0.00 -0.28 -0.00 0.00 -0.00 10 11 12 ?A ?A ?A Frequencies -- 365.4626 365.4789 407.4577 Red. masses -- 13.0426 13.0422 16.8450 Frc consts -- 1.0264 1.0264 1.6477 IR Inten -- 0.4819 0.4814 36.0629 Atom AN X Y Z X Y Z X Y Z 1 26 0.00 -0.05 0.00 0.05 0.00 -0.00 0.28 -0.00 -0.00 2 6 0.00 -0.06 0.63 0.30 0.00 -0.00 0.23 0.00 -0.00 3 8 -0.00 0.32 -0.12 -0.13 -0.00 0.00 -0.07 0.00 0.00 4 6 0.10 -0.24 -0.32 0.12 -0.10 0.55 -0.34 -0.33 -0.15 5 6 0.00 -0.06 0.00 0.06 0.00 -0.00 -0.05 0.00 0.00 6 6 -0.10 -0.24 -0.32 0.12 0.10 -0.55 -0.34 0.33 0.15 7 8 0.08 0.18 0.06 -0.27 -0.08 -0.11 -0.23 -0.09 0.28 8 8 -0.08 0.18 0.06 -0.27 0.08 0.11 -0.23 0.09 -0.28 9 7 0.00 -0.19 0.00 0.19 0.00 -0.00 -0.23 0.00 0.00 10 7 -0.00 0.14 0.00 -0.14 -0.00 -0.00 0.15 -0.00 0.00 13 14 15 ?A ?B ?B Frequencies -- 407.4645 486.5590 496.9672 Red. masses -- 16.8452 13.7083 14.1901 Frc consts -- 1.6478 1.9121 2.0649 IR Inten -- 36.0607 73.2807 28.8591 Atom AN X Y Z X Y Z X Y Z 1 26 0.00 0.28 0.00 0.00 -0.00 -0.14 -0.00 -0.20 0.00 2 6 0.00 -0.53 0.18 -0.00 0.25 -0.36 0.00 -0.02 0.27 3 8 -0.00 -0.29 -0.33 0.00 0.00 0.15 -0.00 0.13 -0.01 4 6 -0.33 0.04 -0.09 -0.21 -0.12 -0.36 -0.31 0.53 -0.14 5 6 -0.00 -0.05 0.00 -0.00 0.00 0.23 0.00 0.04 -0.00 6 6 0.33 0.04 -0.09 0.21 -0.12 -0.36 0.31 0.53 -0.14 7 8 -0.09 -0.13 0.16 0.00 -0.00 0.15 0.15 -0.13 0.01 8 8 0.09 -0.13 0.16 -0.00 -0.00 0.15 -0.15 -0.13 0.01 9 7 -0.00 -0.23 0.00 -0.00 0.00 0.36 0.00 0.07 -0.00 10 7 0.00 0.15 0.00 -0.00 -0.00 0.40 -0.00 -0.04 -0.00 16 17 18 ?B A1 E Frequencies -- 496.9755 588.4988 657.7747 Red. masses -- 14.1903 19.5522 13.3680 Frc consts -- 2.0650 3.9897 3.4078 IR Inten -- 28.8877 27.3521 1.3450 Atom AN X Y Z X Y Z X Y Z 1 26 -0.20 0.00 -0.00 -0.00 0.00 0.40 0.07 0.00 -0.00 2 6 0.71 0.00 -0.00 0.00 0.13 -0.41 -0.04 -0.00 0.00 3 8 -0.21 -0.00 0.00 -0.00 -0.12 0.07 0.01 0.00 -0.00 4 6 0.17 -0.31 -0.24 -0.11 -0.06 -0.41 -0.07 -0.02 -0.13 5 6 0.04 -0.00 0.00 0.00 0.00 -0.11 -0.61 -0.00 0.00 6 6 0.17 0.31 0.24 0.11 -0.06 -0.41 -0.07 0.02 0.13 7 8 0.04 0.15 0.01 0.10 0.06 0.07 0.02 0.01 0.04 8 8 0.04 -0.15 -0.01 -0.10 0.06 0.07 0.02 -0.01 -0.04 9 7 0.07 -0.00 0.00 -0.00 -0.00 -0.31 0.68 0.00 0.00 10 7 -0.04 0.00 0.00 0.00 0.00 -0.35 -0.32 -0.00 0.00 19 20 21 E A1 A1 Frequencies -- 657.8062 1359.0792 2177.9415 Red. masses -- 13.3679 12.4925 13.9491 Frc consts -- 3.4081 13.5953 38.9842 IR Inten -- 1.3300 912.3563 2097.9573 Atom AN X Y Z X Y Z X Y Z 1 26 -0.00 0.07 0.00 0.00 0.00 -0.06 -0.00 -0.00 -0.01 2 6 0.00 -0.08 0.15 -0.00 -0.01 -0.00 0.00 0.13 0.06 3 8 -0.00 0.02 -0.05 0.00 0.01 0.01 -0.00 -0.10 -0.05 4 6 -0.02 -0.05 -0.07 0.01 0.00 -0.00 -0.11 -0.06 0.06 5 6 0.00 -0.61 -0.00 -0.00 0.00 0.91 -0.00 0.00 -0.05 6 6 0.02 -0.05 -0.07 -0.01 0.00 -0.00 0.11 -0.06 0.06 7 8 0.01 0.01 0.02 -0.01 -0.01 0.01 0.08 0.05 -0.05 8 8 -0.01 0.01 0.02 0.01 -0.01 0.01 -0.08 0.05 -0.05 9 7 -0.00 0.68 -0.00 0.00 -0.00 -0.23 0.00 -0.00 0.71 10 7 0.00 -0.32 -0.00 -0.00 -0.00 -0.33 -0.00 0.00 -0.63 22 23 24 E E A1 Frequencies -- 2208.7866 2208.7867 2250.0630 Red. masses -- 13.4199 13.4199 13.4546 Frc consts -- 38.5752 38.5752 40.1338 IR Inten -- 847.2698 847.2354 342.1734 Atom AN X Y Z X Y Z X Y Z 1 26 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.00 -0.00 0.59 0.29 -0.00 0.40 0.20 3 8 0.00 0.00 0.00 0.00 -0.44 -0.22 -0.00 -0.29 -0.14 4 6 0.44 0.26 -0.25 0.25 0.14 -0.15 -0.34 -0.20 0.20 5 6 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.05 6 6 0.44 -0.26 0.25 -0.25 0.14 -0.15 0.34 -0.20 0.20 7 8 -0.33 -0.19 0.19 -0.19 -0.11 0.11 0.25 0.15 -0.14 8 8 -0.33 0.19 -0.19 0.19 -0.11 0.11 -0.25 0.15 -0.14 9 7 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.22 10 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.19 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 26 and mass 55.93494 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 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 7 and mass 14.00307 Atom 10 has atomic number 7 and mass 14.00307 Molecular mass: 179.92583 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1509.150712657.131672657.13167 X 0.00000 0.99988 -0.01558 Y 0.00000 0.01558 0.99988 Z 1.00000 0.00000 -0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05739 0.03260 0.03260 Rotational constants (GHZ): 1.19587 0.67921 0.67921 Zero-point vibrational energy 98499.5 (Joules/Mol) 23.54194 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.12 16.38 111.74 111.74 127.17 (Kelvin) 293.93 294.12 458.25 488.05 525.82 525.84 586.24 586.25 700.05 715.03 715.04 846.72 946.39 946.44 1955.41 3133.57 3177.95 3177.95 3237.34 Zero-point correction= 0.037516 (Hartree/Particle) Thermal correction to Energy= 0.048797 Thermal correction to Enthalpy= 0.049741 Thermal correction to Gibbs Free Energy= -0.003089 Sum of electronic and zero-point Energies= -1751.092021 Sum of electronic and thermal Energies= -1751.080741 Sum of electronic and thermal Enthalpies= -1751.079797 Sum of electronic and thermal Free Energies= -1751.132626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 30.621 35.535 111.190 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.469 Rotational 0.889 2.981 28.561 Vibrational 28.843 29.573 41.159 Vibration 1 0.593 1.987 7.785 Vibration 2 0.593 1.987 7.754 Vibration 3 0.599 1.964 3.949 Vibration 4 0.599 1.964 3.949 Vibration 5 0.601 1.957 3.695 Vibration 6 0.640 1.834 2.094 Vibration 7 0.640 1.834 2.093 Vibration 8 0.705 1.638 1.318 Vibration 9 0.719 1.597 1.216 Vibration 10 0.739 1.543 1.099 Vibration 11 0.739 1.543 1.099 Vibration 12 0.772 1.454 0.936 Vibration 13 0.772 1.454 0.936 Vibration 14 0.843 1.280 0.693 Vibration 15 0.852 1.257 0.666 Vibration 16 0.852 1.257 0.666 Vibration 17 0.946 1.056 0.470 Q Log10(Q) Ln(Q) Total Bot 0.263447D+02 1.420694 3.271268 Total V=0 0.475399D+19 18.677058 43.005516 Vib (Bot) 0.713010D-12 -12.146904 -27.969280 Vib (Bot) 1 0.184880D+02 1.266890 2.917122 Vib (Bot) 2 0.182041D+02 1.260170 2.901649 Vib (Bot) 3 0.265276D+01 0.423698 0.975601 Vib (Bot) 4 0.265271D+01 0.423690 0.975582 Vib (Bot) 5 0.232682D+01 0.366762 0.844501 Vib (Bot) 6 0.974417D+00 -0.011255 -0.025916 Vib (Bot) 7 0.973743D+00 -0.011556 -0.026608 Vib (Bot) 8 0.590734D+00 -0.228608 -0.526389 Vib (Bot) 9 0.547678D+00 -0.261475 -0.602068 Vib (Bot) 10 0.499696D+00 -0.301294 -0.693754 Vib (Bot) 11 0.499669D+00 -0.301318 -0.693810 Vib (Bot) 12 0.435034D+00 -0.361477 -0.832332 Vib (Bot) 13 0.435024D+00 -0.361487 -0.832353 Vib (Bot) 14 0.341794D+00 -0.466236 -1.073548 Vib (Bot) 15 0.331601D+00 -0.479385 -1.103824 Vib (Bot) 16 0.331593D+00 -0.479395 -1.103848 Vib (Bot) 17 0.256726D+00 -0.590530 -1.359746 Vib (V=0) 0.128665D+06 5.109460 11.764967 Vib (V=0) 1 0.189948D+02 1.278634 2.944164 Vib (V=0) 2 0.187110D+02 1.272097 2.929112 Vib (V=0) 3 0.319947D+01 0.505078 1.162986 Vib (V=0) 4 0.319942D+01 0.505071 1.162969 Vib (V=0) 5 0.287993D+01 0.459382 1.057766 Vib (V=0) 6 0.159521D+01 0.202818 0.467006 Vib (V=0) 7 0.159461D+01 0.202655 0.466631 Vib (V=0) 8 0.127393D+01 0.105145 0.242106 Vib (V=0) 9 0.124159D+01 0.093977 0.216390 Vib (V=0) 10 0.120689D+01 0.081668 0.188049 Vib (V=0) 11 0.120687D+01 0.081661 0.188032 Vib (V=0) 12 0.116276D+01 0.065491 0.150799 Vib (V=0) 13 0.116276D+01 0.065489 0.150793 Vib (V=0) 14 0.110566D+01 0.043621 0.100442 Vib (V=0) 15 0.109997D+01 0.041379 0.095279 Vib (V=0) 16 0.109996D+01 0.041377 0.095275 Vib (V=0) 17 0.106206D+01 0.026148 0.060208 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.948624D+08 7.977094 18.367938 Rotational 0.389497D+06 5.590504 12.872611 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 26 0.000000000 -0.000000000 0.000064398 2 6 0.000000000 0.000094124 -0.000044600 3 8 -0.000000000 -0.000064765 0.000024548 4 6 0.000081513 -0.000047062 -0.000044600 5 6 -0.000000000 -0.000000000 -0.000057620 6 6 -0.000081513 -0.000047062 -0.000044600 7 8 -0.000056088 0.000032382 0.000024548 8 8 0.000056088 0.000032382 0.000024548 9 7 0.000000000 0.000000000 0.000039003 10 7 -0.000000000 -0.000000000 0.000014374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094124 RMS 0.000043256 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000068915 RMS 0.000027651 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 --- 0.00089 0.00121 0.02461 0.02851 0.03331 Eigenvalues --- 0.03585 0.03988 0.04259 0.04639 0.05852 Eigenvalues --- 0.07363 0.08673 0.09906 0.10539 0.10656 Eigenvalues --- 0.11091 0.12622 0.14863 0.26806 0.50134 Eigenvalues --- 1.28074 1.28824 1.28826 1.32086 Angle between quadratic step and forces= 54.73 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032168 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 8.30D-05 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.53343 0.00004 0.00000 0.00036 0.00038 3.53381 R2 3.53343 0.00004 0.00000 0.00035 0.00038 3.53381 R3 3.25010 -0.00000 0.00000 0.00000 0.00000 3.25010 R4 3.53343 0.00004 0.00000 0.00035 0.00038 3.53381 R5 2.12554 -0.00007 0.00000 -0.00006 -0.00006 2.12548 R6 2.12554 -0.00007 0.00000 -0.00006 -0.00006 2.12548 R7 2.43463 0.00005 0.00000 0.00009 0.00009 2.43473 R8 2.12554 -0.00007 0.00000 -0.00006 -0.00006 2.12548 R9 2.12349 0.00001 0.00000 0.00001 0.00001 2.12349 A1 1.68587 -0.00000 0.00000 -0.00016 -0.00017 1.68570 A2 2.10220 0.00001 0.00000 0.00013 0.00013 2.10233 A3 1.68587 -0.00001 0.00000 -0.00016 -0.00017 1.68570 A4 2.10220 0.00001 0.00000 0.00011 0.00013 2.10233 A5 1.68587 -0.00001 0.00000 -0.00016 -0.00017 1.68570 A6 2.10220 0.00001 0.00000 0.00011 0.00013 2.10233 A7 3.07241 0.00001 0.00000 0.00023 0.00024 3.07265 A8 3.07241 0.00001 0.00000 0.00023 0.00024 3.07265 A9 3.14159 -0.00000 0.00000 0.00002 -0.00000 3.14159 A10 3.07241 0.00001 0.00000 0.00023 0.00024 3.07265 A11 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 D1 -2.09440 -0.00000 0.00000 -0.00001 0.00000 -2.09440 D2 1.70087 -0.00001 0.00000 -0.00021 -0.00022 1.70065 D3 -2.29116 -0.00000 0.00000 -0.00012 -0.00011 -2.29127 D4 2.29116 0.00000 0.00000 0.00009 0.00011 2.29127 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000749 0.001800 YES RMS Displacement 0.000334 0.001200 YES Predicted change in Energy=-3.696210D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8698 -DE/DX = 0.0 ! ! R2 R(1,4) 1.8698 -DE/DX = 0.0 ! ! R3 R(1,5) 1.7199 -DE/DX = 0.0 ! ! R4 R(1,6) 1.8698 -DE/DX = 0.0 ! ! R5 R(2,3) 1.1248 -DE/DX = -0.0001 ! ! R6 R(4,7) 1.1248 -DE/DX = -0.0001 ! ! R7 R(5,9) 1.2884 -DE/DX = 0.0001 ! ! R8 R(6,8) 1.1248 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.1237 -DE/DX = 0.0 ! ! A1 A(2,1,4) 96.593 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.4472 -DE/DX = 0.0 ! ! A3 A(2,1,6) 96.593 -DE/DX = 0.0 ! ! A4 A(4,1,5) 120.4472 -DE/DX = 0.0 ! ! A5 A(4,1,6) 96.593 -DE/DX = 0.0 ! ! A6 A(5,1,6) 120.4472 -DE/DX = 0.0 ! ! A7 L(1,2,3,10,-1) 176.0362 -DE/DX = 0.0 ! ! A8 L(1,4,7,10,-1) 176.0362 -DE/DX = 0.0 ! ! A9 L(1,5,9,3,-1) 180.0 -DE/DX = 0.0 ! ! A10 L(1,6,8,10,-1) 176.0362 -DE/DX = 0.0 ! ! A11 L(5,9,10,3,-1) 180.0 -DE/DX = 0.0 ! ! A12 L(1,2,3,10,-2) 180.0 -DE/DX = 0.0 ! ! A13 L(1,4,7,10,-2) 180.0 -DE/DX = 0.0 ! ! A14 L(1,5,9,3,-2) 180.0 -DE/DX = 0.0 ! ! A15 L(1,6,8,10,-2) 180.0 -DE/DX = 0.0 ! ! A16 L(5,9,10,3,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,5,4) -120.0 -DE/DX = 0.0 ! ! D2 D(2,1,6,4) 97.4527 -DE/DX = 0.0 ! ! D3 D(2,1,6,5) -131.2736 -DE/DX = 0.0 ! ! D4 D(4,1,6,5) 131.2736 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.121810D+01 0.309610D+01 0.103275D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.121810D+01 -0.309610D+01 -0.103275D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.117141D+03 0.173586D+02 0.193140D+02 aniso 0.107842D+03 0.159805D+02 0.177807D+02 xx 0.812044D+02 0.120333D+02 0.133888D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.811837D+02 0.120302D+02 0.133854D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy -0.676424D-03 -0.100236D-03 -0.111527D-03 zz 0.189036D+03 0.280123D+02 0.311678D+02 ---------------------------------------------------------------------- Dipole orientation: 26 0.00000000 0.00000000 0.03067474 6 0.00000001 -3.04615453 1.82121824 8 0.00000001 -4.94864933 2.76907917 6 2.63804721 1.52307727 1.82121824 6 0.00000000 0.00000000 -3.21942793 6 -2.63804721 1.52307726 1.82121824 8 4.28565604 2.47432468 2.76907917 8 -4.28565604 2.47432466 2.76907917 7 0.00000000 0.00000000 -5.65406131 7 0.00000000 0.00000000 -7.77754761 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.121810D+01 0.309610D+01 0.103275D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.121810D+01 0.309610D+01 0.103275D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.117141D+03 0.173586D+02 0.193140D+02 aniso 0.107842D+03 0.159805D+02 0.177807D+02 xx 0.812044D+02 0.120333D+02 0.133888D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.811837D+02 0.120302D+02 0.133854D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy -0.676424D-03 -0.100236D-03 -0.111527D-03 zz 0.189036D+03 0.280123D+02 0.311678D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-CX1-141-14-4\Freq\RM062X\def2TZVPP\C4Fe1N2O3\RZEPA\24-Nov-202 0\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/def2TZVPP Freq\\FUZHUD\\0,1\Fe,0.,-0.0000000009,-0.0162323757\C,0.0000000028,1.6 119555583,-0.9637471862\O,0.0000000045,2.6187124526,-1.465333593\C,1.3 959944626,-0.8059777829,-0.9637471862\C,0.,-0.0000000009,1.7036478936\ C,-1.3959944654,-0.8059777781,-0.9637471862\O,2.2678715077,-1.30935623 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HOW IS IT THAT THE SKY FEEDS THE STARS? -- LUCRETIUS Job cpu time: 0 days 2 hours 10 minutes 31.2 seconds. Elapsed time: 0 days 0 hours 16 minutes 23.3 seconds. File lengths (MBytes): RWF= 105 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Tue Nov 24 08:15:04 2020.