Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33547/Gau-892073.inp" -scrdir="/scratch/webmo-1704971/33547/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 892074. 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-Mar-2023 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------------ Fe (triplet) ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Fe Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry Fe Framework group OH[O(Fe)] Deg. of freedom 0 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.2575390000D+06 0.6141471350D-03 0.3863690000D+05 0.4786112155D-02 0.8891440000D+04 0.2439646550D-01 0.2544010000D+04 0.9669640753D-01 0.8447770000D+03 0.2972260358D+00 0.3125270000D+03 0.6653966545D+00 S 1 1.00 0.000000000000 0.1255930000D+03 0.1000000000D+01 S 1 1.00 0.000000000000 0.5349870000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.1771510000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.7376770000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2018470000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.7799350000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1142200000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.4188900000D-01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1256700000D-01 0.1000000000D+01 P 5 1.00 0.000000000000 0.1678400000D+04 0.3477490211D-02 0.3963920000D+03 0.2814113564D-01 0.1285880000D+03 0.1284716163D+00 0.4911580000D+02 0.3629857352D+00 0.2050350000D+02 0.5989522998D+00 P 1 1.00 0.000000000000 0.8987120000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3682490000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.1521750000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.5926840000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1349150000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.4184300000D-01 0.1000000000D+01 D 3 1.00 0.000000000000 0.4145260000D+02 0.5499267257D-01 0.1154030000D+02 0.2984190189D+00 0.3885430000D+01 0.7735986352D+00 D 1 1.00 0.000000000000 0.1323800000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4166800000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1133000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.2100000000D+01 0.1000000000D+01 F 1 1.00 0.000000000000 0.5250000000D+00 0.1000000000D+01 **** There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 13 symmetry adapted cartesian basis functions of B2U symmetry. There are 13 symmetry adapted cartesian basis functions of B3U symmetry. There are 18 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 11 symmetry adapted basis functions of B1U symmetry. There are 11 symmetry adapted basis functions of B2U symmetry. There are 11 symmetry adapted basis functions of B3U symmetry. 65 basis functions, 104 primitive gaussians, 75 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 65 RedAO= T EigKep= 9.31D-03 NBF= 18 4 4 4 2 11 11 11 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 4 4 2 11 11 11 ExpMin= 1.26D-02 ExpMax= 2.58D+05 ExpMxC= 8.89D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) Virtual (EG) (A1G) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (A1G) Keep R1 ints in memory in symmetry-blocked form, NReq=4272144. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 100 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. SCF Done: E(RB3LYP) = -1263.52204370 A.U. after 18 cycles NFock= 18 Conv=0.55D-09 -V/T= 2.0009 SCF density gives NOpUse= 8 NOpAll= 48. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (?A) (?A) (?A) (?B) Virtual (?B) (?B) (T1U) (T1U) (T1U) (?B) (?B) (T1U) (T1U) (T1U) (?A) (?A) (?A) (?B) (?B) (T2G) (T2G) (T2G) (EG) (EG) (A2U) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (?D) (?D) (?D) (A2U) (?D) (?D) (?D) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (A1G) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -256.06952 -30.00006 -25.88151 -25.88151 -25.86396 Alpha occ. eigenvalues -- -3.44742 -2.22454 -2.22454 -2.21074 -0.28125 Alpha occ. eigenvalues -- -0.27032 -0.27032 -0.19361 Alpha virt. eigenvalues -- -0.13460 -0.12354 -0.02422 -0.02262 -0.02262 Alpha virt. eigenvalues -- 0.00721 0.16919 0.18298 0.18546 0.18546 Alpha virt. eigenvalues -- 0.23269 0.23269 0.23569 0.24295 0.24600 Alpha virt. eigenvalues -- 1.33533 1.33545 1.33545 1.35437 1.35801 Alpha virt. eigenvalues -- 1.52570 1.52899 1.52899 1.53112 1.53348 Alpha virt. eigenvalues -- 1.54225 1.54225 1.58810 1.59142 1.59142 Alpha virt. eigenvalues -- 2.73306 5.69202 5.70202 5.70202 5.71139 Alpha virt. eigenvalues -- 5.71996 5.80940 5.80940 5.81296 5.81369 Alpha virt. eigenvalues -- 5.81906 5.81906 5.82045 7.93454 7.93454 Alpha virt. eigenvalues -- 7.94607 25.74039 33.84737 33.84737 33.86933 Alpha virt. eigenvalues -- 146.79019 776.59796 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -256.06952 -30.00006 -25.88151 -25.88151 -25.86396 1 1 Fe 1S 0.47235 -0.15935 0.00000 0.00000 0.00000 2 2S 0.40648 -0.23870 0.00000 0.00000 0.00000 3 3S 0.21524 -0.10481 0.00000 0.00000 0.00000 4 4S 0.01582 0.48882 0.00000 0.00000 0.00000 5 5S -0.00269 0.62342 0.00000 0.00000 0.00000 6 6S 0.00075 0.05565 0.00000 0.00000 0.00000 7 7S -0.00033 -0.01109 0.00000 0.00000 0.00000 8 8S 0.00010 0.00275 0.00000 0.00000 0.00000 9 9S -0.00007 -0.00180 0.00000 0.00000 0.00000 10 10S 0.00002 0.00053 0.00000 0.00000 0.00000 11 11PX 0.00000 0.00000 0.00000 0.71547 0.00000 12 11PY 0.00000 0.00000 0.00000 0.00000 0.71576 13 11PZ 0.00000 0.00000 0.71547 0.00000 0.00000 14 12PX 0.00000 0.00000 0.00000 0.32381 0.00000 15 12PY 0.00000 0.00000 0.00000 0.00000 0.32345 16 12PZ 0.00000 0.00000 0.32381 0.00000 0.00000 17 13PX 0.00000 0.00000 0.00000 0.07048 0.00000 18 13PY 0.00000 0.00000 0.00000 0.00000 0.07051 19 13PZ 0.00000 0.00000 0.07048 0.00000 0.00000 20 14PX 0.00000 0.00000 0.00000 -0.00613 0.00000 21 14PY 0.00000 0.00000 0.00000 0.00000 -0.00610 22 14PZ 0.00000 0.00000 -0.00613 0.00000 0.00000 23 15PX 0.00000 0.00000 0.00000 0.00248 0.00000 24 15PY 0.00000 0.00000 0.00000 0.00000 0.00247 25 15PZ 0.00000 0.00000 0.00248 0.00000 0.00000 26 16PX 0.00000 0.00000 0.00000 -0.00064 0.00000 27 16PY 0.00000 0.00000 0.00000 0.00000 -0.00066 28 16PZ 0.00000 0.00000 -0.00064 0.00000 0.00000 29 17PX 0.00000 0.00000 0.00000 0.00024 0.00000 30 17PY 0.00000 0.00000 0.00000 0.00000 0.00024 31 17PZ 0.00000 0.00000 0.00024 0.00000 0.00000 32 18D 0 0.00000 0.00028 0.00000 0.00000 0.00000 33 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 18D+2 0.00000 0.00048 0.00000 0.00000 0.00000 36 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 19D 0 -0.00000 -0.00011 0.00000 0.00000 0.00000 38 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 19D+2 -0.00000 -0.00019 0.00000 0.00000 0.00000 41 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 20D 0 0.00000 0.00005 0.00000 0.00000 0.00000 43 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 45 20D+2 0.00000 0.00008 0.00000 0.00000 0.00000 46 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 21D 0 -0.00000 -0.00001 0.00000 0.00000 0.00000 48 21D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 21D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 21D+2 -0.00000 -0.00002 0.00000 0.00000 0.00000 51 21D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 22F 0 0.00000 0.00000 -0.00018 0.00000 0.00000 53 22F+1 0.00000 0.00000 0.00000 0.00017 0.00000 54 22F-1 0.00000 0.00000 0.00000 0.00000 0.00015 55 22F+2 0.00000 0.00000 0.00007 0.00000 0.00000 56 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 22F+3 0.00000 0.00000 0.00000 -0.00010 0.00000 58 22F-3 0.00000 0.00000 0.00000 0.00000 0.00019 59 23F 0 0.00000 0.00000 -0.00000 0.00000 0.00000 60 23F+1 0.00000 0.00000 0.00000 -0.00001 0.00000 61 23F-1 0.00000 0.00000 0.00000 0.00000 -0.00002 62 23F+2 0.00000 0.00000 -0.00002 0.00000 0.00000 63 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000 64 23F+3 0.00000 0.00000 0.00000 -0.00001 0.00000 65 23F-3 0.00000 0.00000 0.00000 0.00000 -0.00002 6 7 8 9 10 (A1G)--O (T1U)--O (T1U)--O (T1U)--O O Eigenvalues -- -3.44742 -2.22454 -2.22454 -2.21074 -0.28125 1 1 Fe 1S 0.06096 0.00000 0.00000 0.00000 0.00000 2 2S 0.09628 0.00000 0.00000 0.00000 0.00000 3 3S 0.04830 0.00000 0.00000 0.00000 0.00000 4 4S -0.29899 0.00000 0.00000 0.00000 0.00000 5 5S -0.49860 0.00000 0.00000 0.00000 0.00000 6 6S 0.66837 0.00000 0.00000 0.00000 0.00000 7 7S 0.59206 0.00000 0.00000 0.00000 0.00000 8 8S 0.02108 0.00000 0.00000 0.00000 0.00000 9 9S -0.00948 0.00000 0.00000 0.00000 0.00000 10 10S 0.00247 0.00000 0.00000 0.00000 0.00000 11 11PX 0.00000 0.00000 -0.29167 0.00000 0.00000 12 11PY 0.00000 0.00000 0.00000 -0.29115 0.00000 13 11PZ 0.00000 -0.29167 0.00000 0.00000 0.00000 14 12PX 0.00000 0.00000 -0.11700 0.00000 0.00000 15 12PY 0.00000 0.00000 0.00000 -0.11625 0.00000 16 12PZ 0.00000 -0.11700 0.00000 0.00000 0.00000 17 13PX 0.00000 0.00000 0.34106 0.00000 0.00000 18 13PY 0.00000 0.00000 0.00000 0.33919 0.00000 19 13PZ 0.00000 0.34106 0.00000 0.00000 0.00000 20 14PX 0.00000 0.00000 0.55290 0.00000 0.00000 21 14PY 0.00000 0.00000 0.00000 0.55165 0.00000 22 14PZ 0.00000 0.55290 0.00000 0.00000 0.00000 23 15PX 0.00000 0.00000 0.27038 0.00000 0.00000 24 15PY 0.00000 0.00000 0.00000 0.27379 0.00000 25 15PZ 0.00000 0.27038 0.00000 0.00000 0.00000 26 16PX 0.00000 0.00000 0.01095 0.00000 0.00000 27 16PY 0.00000 0.00000 0.00000 0.00979 0.00000 28 16PZ 0.00000 0.01095 0.00000 0.00000 0.00000 29 17PX 0.00000 0.00000 -0.00156 0.00000 0.00000 30 17PY 0.00000 0.00000 0.00000 -0.00151 0.00000 31 17PZ 0.00000 -0.00156 0.00000 0.00000 0.00000 32 18D 0 0.00083 0.00000 0.00000 0.00000 0.00000 33 18D+1 0.00000 0.00000 0.00000 0.00000 0.44671 34 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 18D+2 0.00144 0.00000 0.00000 0.00000 0.00000 36 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 19D 0 0.00055 0.00000 0.00000 0.00000 0.00000 38 19D+1 0.00000 0.00000 0.00000 0.00000 0.43549 39 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 19D+2 0.00095 0.00000 0.00000 0.00000 0.00000 41 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 20D 0 -0.00032 0.00000 0.00000 0.00000 0.00000 43 20D+1 0.00000 0.00000 0.00000 0.00000 0.34628 44 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 45 20D+2 -0.00055 0.00000 0.00000 0.00000 0.00000 46 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 21D 0 0.00012 0.00000 0.00000 0.00000 0.00000 48 21D+1 0.00000 0.00000 0.00000 0.00000 0.12109 49 21D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 21D+2 0.00020 0.00000 0.00000 0.00000 0.00000 51 21D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 22F 0 0.00000 -0.00117 0.00000 0.00000 0.00000 53 22F+1 0.00000 0.00000 0.00155 0.00000 0.00000 54 22F-1 0.00000 0.00000 0.00000 0.00166 0.00000 55 22F+2 0.00000 0.00105 0.00000 0.00000 0.00000 56 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 22F+3 0.00000 0.00000 -0.00028 0.00000 0.00000 58 22F-3 0.00000 0.00000 0.00000 0.00214 0.00000 59 23F 0 0.00000 -0.00211 0.00000 0.00000 0.00000 60 23F+1 0.00000 0.00000 0.00110 0.00000 0.00000 61 23F-1 0.00000 0.00000 0.00000 0.00066 0.00000 62 23F+2 0.00000 -0.00025 0.00000 0.00000 0.00000 63 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000 64 23F+3 0.00000 0.00000 -0.00182 0.00000 0.00000 65 23F-3 0.00000 0.00000 0.00000 0.00085 0.00000 11 12 13 14 15 O O O V V Eigenvalues -- -0.27032 -0.27032 -0.19361 -0.13460 -0.12354 1 1 Fe 1S 0.00000 0.00000 -0.01242 0.00673 -0.00000 2 2S 0.00000 0.00000 -0.01981 0.01076 -0.00000 3 3S 0.00000 0.00000 -0.00988 0.00529 -0.00000 4 4S 0.00000 0.00000 0.06376 -0.03430 0.00000 5 5S 0.00000 0.00000 0.11475 -0.06254 0.00000 6 6S 0.00000 0.00000 -0.19994 0.10893 -0.00000 7 7S 0.00000 0.00000 -0.26291 0.14092 -0.00000 8 8S 0.00000 0.00000 0.58711 -0.29218 0.00000 9 9S 0.00000 0.00000 0.39233 -0.25804 0.00000 10 10S 0.00000 0.00000 0.01612 -0.02547 0.00000 11 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 14PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 14PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 14PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 15PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 15PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 15PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 16PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 16PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 16PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 17PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 17PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 17PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 18D 0 0.00000 0.00000 0.10657 0.18181 0.36543 33 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 18D-1 0.44096 0.00000 0.00000 0.00000 0.00000 35 18D+2 0.00000 0.00000 0.18459 0.31491 -0.21098 36 18D-2 0.00000 0.44096 0.00000 0.00000 0.00000 37 19D 0 0.00000 0.00000 0.10646 0.18094 0.36356 38 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 19D-1 0.43209 0.00000 0.00000 0.00000 0.00000 40 19D+2 0.00000 0.00000 0.18440 0.31339 -0.20990 41 19D-2 0.00000 0.43209 0.00000 0.00000 0.00000 42 20D 0 0.00000 0.00000 0.08986 0.15541 0.30715 43 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 20D-1 0.35221 0.00000 0.00000 0.00000 0.00000 45 20D+2 0.00000 0.00000 0.15564 0.26917 -0.17734 46 20D-2 0.00000 0.35221 0.00000 0.00000 0.00000 47 21D 0 0.00000 0.00000 0.03950 0.08029 0.16149 48 21D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 21D-1 0.12921 0.00000 0.00000 0.00000 0.00000 50 21D+2 0.00000 0.00000 0.06841 0.13906 -0.09324 51 21D-2 0.00000 0.12921 0.00000 0.00000 0.00000 52 22F 0 0.00000 0.00000 0.00000 0.00000 0.00000 53 22F+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 22F-1 0.00000 0.00000 0.00000 0.00000 0.00000 55 22F+2 0.00000 0.00000 0.00000 0.00000 0.00000 56 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 22F+3 0.00000 0.00000 0.00000 0.00000 0.00000 58 22F-3 0.00000 0.00000 0.00000 0.00000 0.00000 59 23F 0 0.00000 0.00000 0.00000 0.00000 0.00000 60 23F+1 0.00000 0.00000 0.00000 0.00000 0.00000 61 23F-1 0.00000 0.00000 0.00000 0.00000 0.00000 62 23F+2 0.00000 0.00000 0.00000 0.00000 0.00000 63 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000 64 23F+3 0.00000 0.00000 0.00000 0.00000 0.00000 65 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (T1U)--V (T1U)--V (T1U)--V V V Eigenvalues -- -0.02422 -0.02262 -0.02262 0.00721 0.16919 1 1 Fe 1S 0.00000 0.00000 0.00000 0.00474 0.01314 2 2S 0.00000 0.00000 0.00000 0.00760 0.02040 3 3S 0.00000 0.00000 0.00000 0.00364 0.01208 4 4S 0.00000 0.00000 0.00000 -0.02391 -0.07347 5 5S 0.00000 0.00000 0.00000 -0.04512 -0.10786 6 6S 0.00000 0.00000 0.00000 0.08136 0.16343 7 7S 0.00000 0.00000 0.00000 0.09749 0.44502 8 8S 0.00000 0.00000 0.00000 -0.18149 -2.44250 9 9S 0.00000 0.00000 0.00000 -0.87624 3.01756 10 10S 0.00000 0.00000 0.00000 1.49368 -1.15132 11 11PX 0.00000 0.00000 0.04366 0.00000 0.00000 12 11PY 0.04328 0.00000 0.00000 0.00000 0.00000 13 11PZ 0.00000 0.04366 0.00000 0.00000 0.00000 14 12PX 0.00000 0.00000 0.01582 0.00000 0.00000 15 12PY 0.01559 0.00000 0.00000 0.00000 0.00000 16 12PZ 0.00000 0.01582 0.00000 0.00000 0.00000 17 13PX 0.00000 0.00000 -0.05494 0.00000 0.00000 18 13PY -0.05412 0.00000 0.00000 0.00000 0.00000 19 13PZ 0.00000 -0.05494 0.00000 0.00000 0.00000 20 14PX 0.00000 0.00000 -0.11620 0.00000 0.00000 21 14PY -0.11503 0.00000 0.00000 0.00000 0.00000 22 14PZ 0.00000 -0.11620 0.00000 0.00000 0.00000 23 15PX 0.00000 0.00000 -0.00918 0.00000 0.00000 24 15PY -0.01122 0.00000 0.00000 0.00000 0.00000 25 15PZ 0.00000 -0.00918 0.00000 0.00000 0.00000 26 16PX 0.00000 0.00000 0.29141 0.00000 0.00000 27 16PY 0.29128 0.00000 0.00000 0.00000 0.00000 28 16PZ 0.00000 0.29141 0.00000 0.00000 0.00000 29 17PX 0.00000 0.00000 0.78652 0.00000 0.00000 30 17PY 0.78712 0.00000 0.00000 0.00000 0.00000 31 17PZ 0.00000 0.78652 0.00000 0.00000 0.00000 32 18D 0 0.00000 0.00000 0.00000 0.00405 0.00257 33 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 18D+2 0.00000 0.00000 0.00000 0.00701 0.00446 36 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 19D 0 0.00000 0.00000 0.00000 0.00386 0.00199 38 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 19D+2 0.00000 0.00000 0.00000 0.00668 0.00344 41 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 20D 0 0.00000 0.00000 0.00000 0.00404 0.00433 43 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 45 20D+2 0.00000 0.00000 0.00000 0.00700 0.00751 46 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 21D 0 0.00000 0.00000 0.00000 0.00322 0.00201 48 21D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 21D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 21D+2 0.00000 0.00000 0.00000 0.00558 0.00349 51 21D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 22F 0 0.00000 0.00009 0.00000 0.00000 0.00000 53 22F+1 0.00000 0.00000 0.00004 0.00000 0.00000 54 22F-1 0.00008 0.00000 0.00000 0.00000 0.00000 55 22F+2 0.00000 0.00012 0.00000 0.00000 0.00000 56 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 22F+3 0.00000 0.00000 0.00015 0.00000 0.00000 58 22F-3 0.00011 0.00000 0.00000 0.00000 0.00000 59 23F 0 0.00000 -0.00212 0.00000 0.00000 0.00000 60 23F+1 0.00000 0.00000 0.00094 0.00000 0.00000 61 23F-1 0.00100 0.00000 0.00000 0.00000 0.00000 62 23F+2 0.00000 -0.00045 0.00000 0.00000 0.00000 63 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000 64 23F+3 0.00000 0.00000 -0.00196 0.00000 0.00000 65 23F-3 0.00129 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (T1U)--V (T1U)--V (T1U)--V V V Eigenvalues -- 0.18298 0.18546 0.18546 0.23269 0.23269 1 1 Fe 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 8 8S 0.00000 0.00000 0.00000 0.00000 0.00000 9 9S 0.00000 0.00000 0.00000 0.00000 0.00000 10 10S 0.00000 0.00000 0.00000 0.00000 0.00000 11 11PX 0.00000 0.00000 0.06963 0.00000 0.00000 12 11PY 0.06951 0.00000 0.00000 0.00000 0.00000 13 11PZ 0.00000 0.06963 0.00000 0.00000 0.00000 14 12PX 0.00000 0.00000 0.03093 0.00000 0.00000 15 12PY 0.03066 0.00000 0.00000 0.00000 0.00000 16 12PZ 0.00000 0.03093 0.00000 0.00000 0.00000 17 13PX 0.00000 0.00000 -0.11066 0.00000 0.00000 18 13PY -0.10962 0.00000 0.00000 0.00000 0.00000 19 13PZ 0.00000 -0.11066 0.00000 0.00000 0.00000 20 14PX 0.00000 0.00000 -0.13632 0.00000 0.00000 21 14PY -0.13661 0.00000 0.00000 0.00000 0.00000 22 14PZ 0.00000 -0.13632 0.00000 0.00000 0.00000 23 15PX 0.00000 0.00000 -0.13451 0.00000 0.00000 24 15PY -0.13627 0.00000 0.00000 0.00000 0.00000 25 15PZ 0.00000 -0.13451 0.00000 0.00000 0.00000 26 16PX 0.00000 0.00000 1.40428 0.00000 0.00000 27 16PY 1.40553 0.00000 0.00000 0.00000 0.00000 28 16PZ 0.00000 1.40428 0.00000 0.00000 0.00000 29 17PX 0.00000 0.00000 -1.12100 0.00000 0.00000 30 17PY -1.12063 0.00000 0.00000 0.00000 0.00000 31 17PZ 0.00000 -1.12100 0.00000 0.00000 0.00000 32 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 18D-1 0.00000 0.00000 0.00000 -0.16751 0.00000 35 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 18D-2 0.00000 0.00000 0.00000 0.00000 -0.16751 37 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 19D-1 0.00000 0.00000 0.00000 -0.13605 0.00000 40 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 19D-2 0.00000 0.00000 0.00000 0.00000 -0.13605 42 20D 0 0.00000 0.00000 0.00000 0.00000 0.00000 43 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 20D-1 0.00000 0.00000 0.00000 -0.19110 0.00000 45 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 20D-2 0.00000 0.00000 0.00000 0.00000 -0.19110 47 21D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 21D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 21D-1 0.00000 0.00000 0.00000 1.04527 0.00000 50 21D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 21D-2 0.00000 0.00000 0.00000 0.00000 1.04527 52 22F 0 0.00000 0.00010 0.00000 0.00000 0.00000 53 22F+1 0.00000 0.00000 0.00002 0.00000 0.00000 54 22F-1 0.00006 0.00000 0.00000 0.00000 0.00000 55 22F+2 0.00000 0.00011 0.00000 0.00000 0.00000 56 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 22F+3 0.00000 0.00000 0.00014 0.00000 0.00000 58 22F-3 0.00007 0.00000 0.00000 0.00000 0.00000 59 23F 0 0.00000 -0.00382 0.00000 0.00000 0.00000 60 23F+1 0.00000 0.00000 0.00130 0.00000 0.00000 61 23F-1 0.00098 0.00000 0.00000 0.00000 0.00000 62 23F+2 0.00000 -0.00131 0.00000 0.00000 0.00000 63 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000 64 23F+3 0.00000 0.00000 -0.00382 0.00000 0.00000 65 23F-3 0.00126 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 V V V (T2G)--V (T2G)--V Eigenvalues -- 0.23569 0.24295 0.24600 1.33533 1.33545 1 1 Fe 1S 0.00000 -0.00023 0.00000 0.00000 0.00000 2 2S 0.00000 -0.00039 0.00000 0.00000 0.00000 3 3S 0.00000 -0.00014 0.00000 0.00000 0.00000 4 4S 0.00000 0.00103 -0.00000 0.00000 0.00000 5 5S 0.00000 0.00251 -0.00000 0.00000 0.00000 6 6S 0.00000 -0.00509 0.00000 0.00000 0.00000 7 7S 0.00000 -0.00303 0.00000 0.00000 0.00000 8 8S 0.00000 0.01461 -0.00000 0.00000 0.00000 9 9S 0.00000 0.00073 0.00000 0.00000 0.00000 10 10S 0.00000 -0.00120 0.00000 0.00000 0.00000 11 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 14PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 14PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 14PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 15PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 15PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 15PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 16PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 16PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 16PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 17PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 17PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 17PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 18D 0 0.00000 -0.09321 -0.16441 0.00000 0.00000 33 18D+1 -0.16427 0.00000 0.00000 -0.35657 0.00000 34 18D-1 0.00000 0.00000 0.00000 0.00000 -0.35821 35 18D+2 0.00000 -0.16145 0.09492 0.00000 0.00000 36 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 19D 0 0.00000 -0.07812 -0.13764 0.00000 0.00000 38 19D+1 -0.13178 0.00000 0.00000 -0.51973 0.00000 39 19D-1 0.00000 0.00000 0.00000 0.00000 -0.52563 40 19D+2 0.00000 -0.13530 0.07947 0.00000 0.00000 41 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 20D 0 0.00000 -0.11082 -0.19289 0.00000 0.00000 43 20D+1 -0.18420 0.00000 0.00000 1.26425 0.00000 44 20D-1 0.00000 0.00000 0.00000 0.00000 1.26253 45 20D+2 0.00000 -0.19195 0.11137 0.00000 0.00000 46 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 21D 0 0.00000 0.52070 0.90055 0.00000 0.00000 48 21D+1 1.04534 0.00000 0.00000 -0.52991 0.00000 49 21D-1 0.00000 0.00000 0.00000 0.00000 -0.52828 50 21D+2 0.00000 0.90188 -0.51993 0.00000 0.00000 51 21D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 22F 0 0.00000 0.00000 0.00000 0.00000 0.00000 53 22F+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 22F-1 0.00000 0.00000 0.00000 0.00000 0.00000 55 22F+2 0.00000 0.00000 0.00000 0.00000 0.00000 56 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 22F+3 0.00000 0.00000 0.00000 0.00000 0.00000 58 22F-3 0.00000 0.00000 0.00000 0.00000 0.00000 59 23F 0 0.00000 0.00000 0.00000 0.00000 0.00000 60 23F+1 0.00000 0.00000 0.00000 0.00000 0.00000 61 23F-1 0.00000 0.00000 0.00000 0.00000 0.00000 62 23F+2 0.00000 0.00000 0.00000 0.00000 0.00000 63 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000 64 23F+3 0.00000 0.00000 0.00000 0.00000 0.00000 65 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 (T2G)--V (EG)--V (EG)--V (A2U)--V V Eigenvalues -- 1.33545 1.35437 1.35801 1.52570 1.52899 1 1 Fe 1S 0.00000 -0.00009 0.00000 0.00000 0.00000 2 2S 0.00000 -0.00016 0.00000 0.00000 0.00000 3 3S 0.00000 -0.00005 0.00000 0.00000 0.00000 4 4S 0.00000 0.00037 -0.00000 0.00000 0.00000 5 5S 0.00000 0.00115 0.00000 0.00000 0.00000 6 6S 0.00000 -0.00385 -0.00000 0.00000 0.00000 7 7S 0.00000 0.00235 0.00000 0.00000 0.00000 8 8S 0.00000 0.00678 -0.00000 0.00000 0.00000 9 9S 0.00000 -0.00590 0.00000 0.00000 0.00000 10 10S 0.00000 0.00171 -0.00000 0.00000 0.00000 11 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 11PZ 0.00000 0.00000 0.00000 0.00000 -0.01288 14 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 12PZ 0.00000 0.00000 0.00000 0.00000 -0.00019 17 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 13PZ 0.00000 0.00000 0.00000 0.00000 0.00094 20 14PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 14PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 14PZ 0.00000 0.00000 0.00000 0.00000 0.08781 23 15PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 15PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 15PZ 0.00000 0.00000 0.00000 0.00000 -0.12854 26 16PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 16PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 16PZ 0.00000 0.00000 0.00000 0.00000 0.07007 29 17PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 17PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 17PZ 0.00000 0.00000 0.00000 0.00000 -0.02748 32 18D 0 0.00000 -0.18174 -0.31471 0.00000 0.00000 33 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 18D+2 0.00000 -0.31478 0.18170 0.00000 0.00000 36 18D-2 -0.35821 0.00000 0.00000 0.00000 0.00000 37 19D 0 0.00000 -0.26922 -0.46373 0.00000 0.00000 38 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 19D+2 0.00000 -0.46629 0.26773 0.00000 0.00000 41 19D-2 -0.52563 0.00000 0.00000 0.00000 0.00000 42 20D 0 0.00000 0.62849 1.08893 0.00000 0.00000 43 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 45 20D+2 0.00000 1.08858 -0.62869 0.00000 0.00000 46 20D-2 1.26253 0.00000 0.00000 0.00000 0.00000 47 21D 0 0.00000 -0.26083 -0.45208 0.00000 0.00000 48 21D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 21D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 21D+2 0.00000 -0.45176 0.26101 0.00000 0.00000 51 21D-2 -0.52828 0.00000 0.00000 0.00000 0.00000 52 22F 0 0.00000 0.00000 0.00000 0.00000 0.00952 53 22F+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 22F-1 0.00000 0.00000 0.00000 0.00000 0.00000 55 22F+2 0.00000 0.00000 0.00000 0.00000 0.02220 56 22F-2 0.00000 0.00000 0.00000 0.02477 0.00000 57 22F+3 0.00000 0.00000 0.00000 0.00000 0.00000 58 22F-3 0.00000 0.00000 0.00000 0.00000 0.00000 59 23F 0 0.00000 0.00000 0.00000 0.00000 0.40535 60 23F+1 0.00000 0.00000 0.00000 0.00000 0.00000 61 23F-1 0.00000 0.00000 0.00000 0.00000 0.00000 62 23F+2 0.00000 0.00000 0.00000 0.00000 0.90191 63 23F-2 0.00000 0.00000 0.00000 0.99066 0.00000 64 23F+3 0.00000 0.00000 0.00000 0.00000 0.00000 65 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 V V V V V Eigenvalues -- 1.52899 1.53112 1.53348 1.54225 1.54225 1 1 Fe 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 8 8S 0.00000 0.00000 0.00000 0.00000 0.00000 9 9S 0.00000 0.00000 0.00000 0.00000 0.00000 10 10S 0.00000 0.00000 0.00000 0.00000 0.00000 11 11PX -0.01288 0.00000 0.00000 0.01704 0.00000 12 11PY 0.00000 0.00000 0.00056 0.00000 0.00000 13 11PZ 0.00000 0.00000 0.00000 0.00000 -0.01704 14 12PX -0.00019 0.00000 0.00000 0.00051 0.00000 15 12PY 0.00000 0.00000 0.00024 0.00000 0.00000 16 12PZ 0.00000 0.00000 0.00000 0.00000 -0.00051 17 13PX 0.00094 0.00000 0.00000 -0.00232 0.00000 18 13PY 0.00000 -0.00000 -0.00095 0.00000 0.00000 19 13PZ 0.00000 0.00000 0.00000 0.00000 0.00232 20 14PX 0.08781 0.00000 0.00000 -0.11316 0.00000 21 14PY 0.00000 -0.00000 -0.00085 0.00000 0.00000 22 14PZ 0.00000 0.00000 0.00000 0.00000 0.11316 23 15PX -0.12854 0.00000 0.00000 0.16486 0.00000 24 15PY 0.00000 0.00000 0.00035 0.00000 0.00000 25 15PZ 0.00000 0.00000 0.00000 0.00000 -0.16486 26 16PX 0.07007 0.00000 0.00000 -0.08943 0.00000 27 16PY 0.00000 -0.00000 -0.00322 0.00000 0.00000 28 16PZ 0.00000 0.00000 0.00000 0.00000 0.08943 29 17PX -0.02748 0.00000 0.00000 0.03460 0.00000 30 17PY 0.00000 0.00000 0.00066 0.00000 0.00000 31 17PZ 0.00000 0.00000 0.00000 0.00000 -0.03460 32 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 20D 0 0.00000 0.00000 0.00000 0.00000 0.00000 43 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 45 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 21D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 21D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 21D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 21D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 21D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 22F 0 0.00000 0.00000 0.00000 0.00000 0.02209 53 22F+1 0.01172 0.00000 0.00000 0.02180 0.00000 54 22F-1 0.00000 0.01927 0.01455 0.00000 0.00000 55 22F+2 0.00000 0.00000 0.00000 0.00000 -0.01047 56 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 22F+3 0.02112 0.00000 0.00000 -0.01105 0.00000 58 22F-3 0.00000 -0.01492 0.01878 0.00000 0.00000 59 23F 0 0.00000 0.00000 0.00000 0.00000 0.89848 60 23F+1 0.46480 0.00000 0.00000 0.87380 0.00000 61 23F-1 0.00000 0.78331 0.60689 0.00000 0.00000 62 23F+2 0.00000 0.00000 0.00000 0.00000 -0.40932 63 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000 64 23F+3 0.87277 0.00000 0.00000 -0.45965 0.00000 65 23F-3 0.00000 -0.60675 0.78349 0.00000 0.00000 41 42 43 44 45 V V V (A1G)--V (T2G)--V Eigenvalues -- 1.58810 1.59142 1.59142 2.73306 5.69202 1 1 Fe 1S 0.00000 0.00000 0.00000 0.05307 0.00000 2 2S 0.00000 0.00000 0.00000 0.10080 0.00000 3 3S 0.00000 0.00000 0.00000 -0.00192 0.00000 4 4S 0.00000 0.00000 0.00000 -0.12326 0.00000 5 5S 0.00000 0.00000 0.00000 -0.98194 0.00000 6 6S 0.00000 0.00000 0.00000 3.07789 0.00000 7 7S 0.00000 0.00000 0.00000 -2.85279 0.00000 8 8S 0.00000 0.00000 0.00000 1.37550 0.00000 9 9S 0.00000 0.00000 0.00000 -0.93091 0.00000 10 10S 0.00000 0.00000 0.00000 0.27233 0.00000 11 11PX 0.00000 0.00000 0.20039 0.00000 0.00000 12 11PY 0.20191 0.00000 0.00000 0.00000 0.00000 13 11PZ 0.00000 0.20039 0.00000 0.00000 0.00000 14 12PX 0.00000 0.00000 0.00679 0.00000 0.00000 15 12PY 0.00616 0.00000 0.00000 0.00000 0.00000 16 12PZ 0.00000 0.00679 0.00000 0.00000 0.00000 17 13PX 0.00000 0.00000 -0.03209 0.00000 0.00000 18 13PY -0.02944 0.00000 0.00000 0.00000 0.00000 19 13PZ 0.00000 -0.03209 0.00000 0.00000 0.00000 20 14PX 0.00000 0.00000 -1.33594 0.00000 0.00000 21 14PY -1.34913 0.00000 0.00000 0.00000 0.00000 22 14PZ 0.00000 -1.33594 0.00000 0.00000 0.00000 23 15PX 0.00000 0.00000 1.97178 0.00000 0.00000 24 15PY 1.98401 0.00000 0.00000 0.00000 0.00000 25 15PZ 0.00000 1.97178 0.00000 0.00000 0.00000 26 16PX 0.00000 0.00000 -1.01354 0.00000 0.00000 27 16PY -1.01848 0.00000 0.00000 0.00000 0.00000 28 16PZ 0.00000 -1.01354 0.00000 0.00000 0.00000 29 17PX 0.00000 0.00000 0.39080 0.00000 0.00000 30 17PY 0.39321 0.00000 0.00000 0.00000 0.00000 31 17PZ 0.00000 0.39080 0.00000 0.00000 0.00000 32 18D 0 0.00000 0.00000 0.00000 0.00019 0.00000 33 18D+1 0.00000 0.00000 0.00000 0.00000 -1.06896 34 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 18D+2 0.00000 0.00000 0.00000 0.00033 0.00000 36 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 19D 0 0.00000 0.00000 0.00000 -0.00092 0.00000 38 19D+1 0.00000 0.00000 0.00000 0.00000 1.35848 39 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 19D+2 0.00000 0.00000 0.00000 -0.00159 0.00000 41 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 20D 0 0.00000 0.00000 0.00000 0.00103 0.00000 43 20D+1 0.00000 0.00000 0.00000 0.00000 -0.69486 44 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 45 20D+2 0.00000 0.00000 0.00000 0.00178 0.00000 46 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 21D 0 0.00000 0.00000 0.00000 -0.00007 0.00000 48 21D+1 0.00000 0.00000 0.00000 0.00000 0.20068 49 21D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 21D+2 0.00000 0.00000 0.00000 -0.00012 0.00000 51 21D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 22F 0 0.00000 0.00226 0.00000 0.00000 0.00000 53 22F+1 0.00000 0.00000 -0.00131 0.00000 0.00000 54 22F-1 -0.00036 0.00000 0.00000 0.00000 0.00000 55 22F+2 0.00000 0.00010 0.00000 0.00000 0.00000 56 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 22F+3 0.00000 0.00000 0.00185 0.00000 0.00000 58 22F-3 -0.00046 0.00000 0.00000 0.00000 0.00000 59 23F 0 0.00000 0.10140 0.00000 0.00000 0.00000 60 23F+1 0.00000 0.00000 -0.04276 0.00000 0.00000 61 23F-1 -0.00016 0.00000 0.00000 0.00000 0.00000 62 23F+2 0.00000 0.02446 0.00000 0.00000 0.00000 63 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000 64 23F+3 0.00000 0.00000 0.09514 0.00000 0.00000 65 23F-3 -0.00021 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 (T2G)--V (T2G)--V (EG)--V (EG)--V V Eigenvalues -- 5.70202 5.70202 5.71139 5.71996 5.80940 1 1 Fe 1S 0.00000 0.00000 0.00000 -0.00004 0.00000 2 2S 0.00000 0.00000 0.00000 0.00003 0.00000 3 3S 0.00000 0.00000 -0.00000 -0.00033 0.00000 4 4S 0.00000 0.00000 0.00000 0.00139 0.00000 5 5S 0.00000 0.00000 -0.00000 -0.00256 0.00000 6 6S 0.00000 0.00000 0.00000 0.00396 0.00000 7 7S 0.00000 0.00000 -0.00000 -0.00246 0.00000 8 8S 0.00000 0.00000 0.00000 0.00035 0.00000 9 9S 0.00000 0.00000 -0.00000 -0.00022 0.00000 10 10S 0.00000 0.00000 0.00000 0.00008 0.00000 11 11PX 0.00000 0.00000 0.00000 0.00000 -0.00028 12 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 12PX 0.00000 0.00000 0.00000 0.00000 -0.00082 15 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 13PX 0.00000 0.00000 0.00000 0.00000 0.00420 18 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 14PX 0.00000 0.00000 0.00000 0.00000 -0.00644 21 14PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 14PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 15PX 0.00000 0.00000 0.00000 0.00000 0.00269 24 15PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 15PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 16PX 0.00000 0.00000 0.00000 0.00000 -0.00099 27 16PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 16PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 17PX 0.00000 0.00000 0.00000 0.00000 0.00034 30 17PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 17PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 18D 0 0.00000 0.00000 -0.92880 -0.53660 0.00000 33 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 18D-1 -1.07030 0.00000 0.00000 0.00000 0.00000 35 18D+2 0.00000 0.00000 0.53624 -0.92941 0.00000 36 18D-2 0.00000 -1.07030 0.00000 0.00000 0.00000 37 19D 0 0.00000 0.00000 1.17294 0.67674 0.00000 38 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 19D-1 1.35687 0.00000 0.00000 0.00000 0.00000 40 19D+2 0.00000 0.00000 -0.67720 1.17215 0.00000 41 19D-2 0.00000 1.35687 0.00000 0.00000 0.00000 42 20D 0 0.00000 0.00000 -0.59910 -0.34526 0.00000 43 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 20D-1 -0.69313 0.00000 0.00000 0.00000 0.00000 45 20D+2 0.00000 0.00000 0.34589 -0.59801 0.00000 46 20D-2 0.00000 -0.69313 0.00000 0.00000 0.00000 47 21D 0 0.00000 0.00000 0.17295 0.09968 0.00000 48 21D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 21D-1 0.20024 0.00000 0.00000 0.00000 0.00000 50 21D+2 0.00000 0.00000 -0.09985 0.17266 0.00000 51 21D-2 0.00000 0.20024 0.00000 0.00000 0.00000 52 22F 0 0.00000 0.00000 0.00000 0.00000 0.00000 53 22F+1 0.00000 0.00000 0.00000 0.00000 1.07437 54 22F-1 0.00000 0.00000 0.00000 0.00000 0.00000 55 22F+2 0.00000 0.00000 0.00000 0.00000 0.00000 56 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 22F+3 0.00000 0.00000 0.00000 0.00000 0.01161 58 22F-3 0.00000 0.00000 0.00000 0.00000 0.00000 59 23F 0 0.00000 0.00000 0.00000 0.00000 0.00000 60 23F+1 0.00000 0.00000 0.00000 0.00000 -0.41667 61 23F-1 0.00000 0.00000 0.00000 0.00000 0.00000 62 23F+2 0.00000 0.00000 0.00000 0.00000 0.00000 63 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000 64 23F+3 0.00000 0.00000 0.00000 0.00000 -0.00457 65 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 V V (A2U)--V V V Eigenvalues -- 5.80940 5.81296 5.81369 5.81906 5.81906 1 1 Fe 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 8 8S 0.00000 0.00000 0.00000 0.00000 0.00000 9 9S 0.00000 0.00000 0.00000 0.00000 0.00000 10 10S 0.00000 0.00000 0.00000 0.00000 0.00000 11 11PX 0.00000 0.00000 0.00000 0.00000 0.00070 12 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 11PZ -0.00028 0.00000 0.00000 0.00070 0.00000 14 12PX 0.00000 0.00000 0.00000 0.00000 0.00021 15 12PY 0.00000 -0.00000 0.00000 0.00000 0.00000 16 12PZ -0.00082 0.00000 0.00000 0.00021 0.00000 17 13PX 0.00000 0.00000 0.00000 0.00000 -0.00278 18 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 13PZ 0.00420 0.00000 0.00000 -0.00278 0.00000 20 14PX 0.00000 0.00000 0.00000 0.00000 0.00317 21 14PY 0.00000 -0.00000 0.00000 0.00000 0.00000 22 14PZ -0.00644 0.00000 0.00000 0.00317 0.00000 23 15PX 0.00000 0.00000 0.00000 0.00000 -0.00085 24 15PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 15PZ 0.00269 0.00000 0.00000 -0.00085 0.00000 26 16PX 0.00000 0.00000 0.00000 0.00000 -0.00028 27 16PY 0.00000 -0.00000 0.00000 0.00000 0.00000 28 16PZ -0.00099 0.00000 0.00000 -0.00028 0.00000 29 17PX 0.00000 0.00000 0.00000 0.00000 0.00008 30 17PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 17PZ 0.00034 0.00000 0.00000 0.00008 0.00000 32 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 20D 0 0.00000 0.00000 0.00000 0.00000 0.00000 43 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 45 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 21D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 21D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 21D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 21D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 21D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 22F 0 -0.64873 0.00000 0.00000 0.85649 0.00000 53 22F+1 0.00000 0.00000 0.00000 0.00000 -0.01161 54 22F-1 0.00000 0.84942 0.00000 0.00000 0.00000 55 22F+2 0.85647 0.00000 0.00000 0.64875 0.00000 56 22F-2 0.00000 0.00000 1.07444 0.00000 0.00000 57 22F+3 0.00000 0.00000 0.00000 0.00000 1.07439 58 22F-3 0.00000 -0.65796 0.00000 0.00000 0.00000 59 23F 0 0.25154 0.00000 0.00000 -0.33147 0.00000 60 23F+1 0.00000 0.00000 0.00000 0.00000 0.00443 61 23F-1 0.00000 -0.32912 0.00000 0.00000 0.00000 62 23F+2 -0.33221 0.00000 0.00000 -0.25115 0.00000 63 23F-2 0.00000 0.00000 -0.41668 0.00000 0.00000 64 23F+3 0.00000 0.00000 0.00000 0.00000 -0.41585 65 23F-3 0.00000 0.25493 0.00000 0.00000 0.00000 56 57 58 59 60 V (T1U)--V (T1U)--V (T1U)--V (A1G)--V Eigenvalues -- 5.82045 7.93454 7.93454 7.94607 25.74039 1 1 Fe 1S 0.00000 0.00000 0.00000 0.00000 0.16491 2 2S 0.00000 0.00000 0.00000 0.00000 0.09659 3 3S 0.00000 0.00000 0.00000 0.00000 0.70538 4 4S 0.00000 0.00000 0.00000 0.00000 -3.65511 5 5S 0.00000 0.00000 0.00000 0.00000 4.30586 6 6S 0.00000 0.00000 0.00000 0.00000 -2.64518 7 7S 0.00000 0.00000 0.00000 0.00000 1.28851 8 8S 0.00000 0.00000 0.00000 0.00000 -0.40143 9 9S 0.00000 0.00000 0.00000 0.00000 0.26607 10 10S 0.00000 0.00000 0.00000 0.00000 -0.07830 11 11PX 0.00000 0.00000 0.36016 0.00000 0.00000 12 11PY -0.00008 0.00000 0.00000 0.36031 0.00000 13 11PZ 0.00000 0.36016 0.00000 0.00000 0.00000 14 12PX 0.00000 0.00000 0.50645 0.00000 0.00000 15 12PY -0.00135 0.00000 0.00000 0.50691 0.00000 16 12PZ 0.00000 0.50645 0.00000 0.00000 0.00000 17 13PX 0.00000 0.00000 -2.62675 0.00000 0.00000 18 13PY 0.00592 0.00000 0.00000 -2.62745 0.00000 19 13PZ 0.00000 -2.62675 0.00000 0.00000 0.00000 20 14PX 0.00000 0.00000 3.00617 0.00000 0.00000 21 14PY -0.00965 0.00000 0.00000 3.00433 0.00000 22 14PZ 0.00000 3.00617 0.00000 0.00000 0.00000 23 15PX 0.00000 0.00000 -1.46343 0.00000 0.00000 24 15PY 0.00405 0.00000 0.00000 -1.46116 0.00000 25 15PZ 0.00000 -1.46343 0.00000 0.00000 0.00000 26 16PX 0.00000 0.00000 0.41473 0.00000 0.00000 27 16PY -0.00170 0.00000 0.00000 0.41411 0.00000 28 16PZ 0.00000 0.41473 0.00000 0.00000 0.00000 29 17PX 0.00000 0.00000 -0.14970 0.00000 0.00000 30 17PY 0.00057 0.00000 0.00000 -0.14951 0.00000 31 17PZ 0.00000 -0.14970 0.00000 0.00000 0.00000 32 18D 0 0.00000 0.00000 0.00000 0.00000 -0.00021 33 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 18D+2 0.00000 0.00000 0.00000 0.00000 -0.00036 36 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 19D 0 0.00000 0.00000 0.00000 0.00000 0.00027 38 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 19D+2 0.00000 0.00000 0.00000 0.00000 0.00046 41 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 20D 0 0.00000 0.00000 0.00000 0.00000 -0.00010 43 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 45 20D+2 0.00000 0.00000 0.00000 0.00000 -0.00018 46 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 21D 0 0.00000 0.00000 0.00000 0.00000 0.00002 48 21D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 21D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 21D+2 0.00000 0.00000 0.00000 0.00000 0.00004 51 21D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 22F 0 0.00000 -0.00224 0.00000 0.00000 0.00000 53 22F+1 0.00000 0.00000 0.00192 0.00000 0.00000 54 22F-1 0.65796 0.00000 0.00000 0.00162 0.00000 55 22F+2 0.00000 0.00070 0.00000 0.00000 0.00000 56 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 22F+3 0.00000 0.00000 -0.00135 0.00000 0.00000 58 22F-3 0.84943 0.00000 0.00000 0.00209 0.00000 59 23F 0 0.00000 0.00046 0.00000 0.00000 0.00000 60 23F+1 0.00000 0.00000 -0.00069 0.00000 0.00000 61 23F-1 -0.25459 0.00000 0.00000 -0.00074 0.00000 62 23F+2 0.00000 -0.00052 0.00000 0.00000 0.00000 63 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000 64 23F+3 0.00000 0.00000 0.00005 0.00000 0.00000 65 23F-3 -0.32868 0.00000 0.00000 -0.00096 0.00000 61 62 63 64 65 (T1U)--V (T1U)--V (T1U)--V (A1G)--V (A1G)--V Eigenvalues -- 33.84737 33.84737 33.86933 146.79019 776.59796 1 1 Fe 1S 0.00000 0.00000 0.00000 -0.25413 -1.86715 2 2S 0.00000 0.00000 0.00000 -1.95105 4.05644 3 3S 0.00000 0.00000 0.00000 4.43388 -3.71185 4 4S 0.00000 0.00000 0.00000 -4.33304 2.17824 5 5S 0.00000 0.00000 0.00000 2.66389 -1.17765 6 6S 0.00000 0.00000 0.00000 -1.07584 0.46325 7 7S 0.00000 0.00000 0.00000 0.48631 -0.21096 8 8S 0.00000 0.00000 0.00000 -0.15076 0.06606 9 9S 0.00000 0.00000 0.00000 0.10037 -0.04405 10 10S 0.00000 0.00000 0.00000 -0.02963 0.01302 11 11PX 0.00000 1.28182 0.00000 0.00000 0.00000 12 11PY 0.00000 0.00000 1.28170 0.00000 0.00000 13 11PZ 1.28182 0.00000 0.00000 0.00000 0.00000 14 12PX 0.00000 -2.83631 0.00000 0.00000 0.00000 15 12PY 0.00000 0.00000 -2.83630 0.00000 0.00000 16 12PZ -2.83631 0.00000 0.00000 0.00000 0.00000 17 13PX 0.00000 2.89081 0.00000 0.00000 0.00000 18 13PY 0.00000 0.00000 2.89048 0.00000 0.00000 19 13PZ 2.89081 0.00000 0.00000 0.00000 0.00000 20 14PX 0.00000 -1.71654 0.00000 0.00000 0.00000 21 14PY 0.00000 0.00000 -1.71587 0.00000 0.00000 22 14PZ -1.71654 0.00000 0.00000 0.00000 0.00000 23 15PX 0.00000 0.64351 0.00000 0.00000 0.00000 24 15PY 0.00000 0.00000 0.64315 0.00000 0.00000 25 15PZ 0.64351 0.00000 0.00000 0.00000 0.00000 26 16PX 0.00000 -0.17265 0.00000 0.00000 0.00000 27 16PY 0.00000 0.00000 -0.17256 0.00000 0.00000 28 16PZ -0.17265 0.00000 0.00000 0.00000 0.00000 29 17PX 0.00000 0.06292 0.00000 0.00000 0.00000 30 17PY 0.00000 0.00000 0.06290 0.00000 0.00000 31 17PZ 0.06292 0.00000 0.00000 0.00000 0.00000 32 18D 0 0.00000 0.00000 0.00000 -0.00000 0.00000 33 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 18D+2 0.00000 0.00000 0.00000 -0.00001 0.00000 36 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 19D 0 0.00000 0.00000 0.00000 0.00001 -0.00000 38 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 19D+2 0.00000 0.00000 0.00000 0.00001 -0.00000 41 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 20D 0 0.00000 0.00000 0.00000 -0.00000 0.00000 43 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 45 20D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 46 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 21D 0 0.00000 0.00000 0.00000 -0.00000 0.00000 48 21D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 21D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 21D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 51 21D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 22F 0 -0.00012 0.00000 0.00000 0.00000 0.00000 53 22F+1 0.00000 -0.00001 0.00000 0.00000 0.00000 54 22F-1 0.00000 0.00000 -0.00007 0.00000 0.00000 55 22F+2 -0.00011 0.00000 0.00000 0.00000 0.00000 56 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 22F+3 0.00000 -0.00016 0.00000 0.00000 0.00000 58 22F-3 0.00000 0.00000 -0.00009 0.00000 0.00000 59 23F 0 0.00007 0.00000 0.00000 0.00000 0.00000 60 23F+1 0.00000 -0.00001 0.00000 0.00000 0.00000 61 23F-1 0.00000 0.00000 0.00003 0.00000 0.00000 62 23F+2 0.00005 0.00000 0.00000 0.00000 0.00000 63 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000 64 23F+3 0.00000 0.00009 0.00000 0.00000 0.00000 65 23F-3 0.00000 0.00000 0.00003 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 Fe 1S 0.50477 2 2S 0.47231 0.46373 3 3S 0.24287 0.23471 0.11948 4 4S -0.17888 -0.28060 -0.12580 0.66531 5 5S -0.26487 -0.40036 -0.18227 0.92218 1.30085 6 6S 0.06942 0.11066 0.05717 -0.37074 -0.64299 7 7S 0.08194 0.12945 0.06457 -0.39842 -0.66456 8 8S -0.01279 -0.02043 -0.01010 0.06495 0.11715 9 9S -0.01039 -0.01656 -0.00832 0.05394 0.09725 10 10S -0.00025 -0.00040 -0.00018 0.00110 0.00190 11 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 14PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 14PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 14PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 15PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 15PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 15PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 16PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 16PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 16PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 17PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 17PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 17PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 18D 0 -0.00263 -0.00419 -0.00208 0.01336 0.02397 33 18D+1 0.00000 0.00000 0.00000 -0.00000 -0.00000 34 18D-1 0.00000 0.00000 0.00000 -0.00000 -0.00000 35 18D+2 -0.00456 -0.00726 -0.00361 0.02314 0.04152 36 18D-2 -0.00000 -0.00000 -0.00000 0.00000 0.00000 37 19D 0 -0.00254 -0.00406 -0.00203 0.01314 0.02375 38 19D+1 0.00000 0.00000 0.00000 -0.00000 -0.00000 39 19D-1 0.00000 0.00000 0.00000 -0.00000 -0.00000 40 19D+2 -0.00440 -0.00703 -0.00351 0.02276 0.04114 41 19D-2 -0.00000 -0.00000 -0.00000 0.00000 0.00000 42 20D 0 -0.00229 -0.00364 -0.00182 0.01170 0.02100 43 20D+1 0.00000 0.00000 0.00000 -0.00000 -0.00000 44 20D-1 0.00000 0.00000 0.00000 -0.00000 -0.00000 45 20D+2 -0.00396 -0.00631 -0.00315 0.02026 0.03637 46 20D-2 -0.00000 -0.00000 -0.00000 0.00000 0.00000 47 21D 0 -0.00096 -0.00154 -0.00077 0.00495 0.00893 48 21D+1 0.00000 0.00000 0.00000 -0.00000 -0.00000 49 21D-1 0.00000 0.00000 0.00000 -0.00000 -0.00000 50 21D+2 -0.00167 -0.00266 -0.00133 0.00858 0.01547 51 21D-2 -0.00000 -0.00000 -0.00000 0.00000 0.00000 52 22F 0 0.00000 0.00000 0.00000 0.00000 0.00000 53 22F+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 22F-1 0.00000 0.00000 0.00000 0.00000 0.00000 55 22F+2 0.00000 0.00000 0.00000 0.00000 0.00000 56 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 22F+3 0.00000 0.00000 0.00000 0.00000 0.00000 58 22F-3 0.00000 0.00000 0.00000 0.00000 0.00000 59 23F 0 0.00000 0.00000 0.00000 0.00000 0.00000 60 23F+1 0.00000 0.00000 0.00000 0.00000 0.00000 61 23F-1 0.00000 0.00000 0.00000 0.00000 0.00000 62 23F+2 0.00000 0.00000 0.00000 0.00000 0.00000 63 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000 64 23F+3 0.00000 0.00000 0.00000 0.00000 0.00000 65 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 6S 0.97958 7 7S 0.89532 0.83955 8 8S -0.20628 -0.28382 0.69030 9 9S -0.16975 -0.21748 0.46027 0.30803 10 10S -0.00309 -0.00557 0.01904 0.01260 0.00053 11 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 14PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 14PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 14PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 15PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 15PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 15PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 16PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 16PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 16PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 17PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 17PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 17PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 18D 0 -0.04147 -0.05506 0.12518 0.08360 0.00344 33 18D+1 0.00000 0.00000 -0.00000 -0.00000 -0.00000 34 18D-1 0.00000 0.00000 -0.00000 -0.00000 -0.00000 35 18D+2 -0.07183 -0.09536 0.21681 0.14481 0.00596 36 18D-2 -0.00000 -0.00000 0.00000 0.00000 0.00000 37 19D 0 -0.04185 -0.05533 0.12504 0.08353 0.00344 38 19D+1 0.00000 0.00000 -0.00000 -0.00000 -0.00000 39 19D-1 0.00000 0.00000 -0.00000 -0.00000 -0.00000 40 19D+2 -0.07249 -0.09584 0.21657 0.14467 0.00595 41 19D-2 -0.00000 -0.00000 0.00000 0.00000 0.00000 42 20D 0 -0.03635 -0.04763 0.10550 0.07051 0.00290 43 20D+1 0.00000 0.00000 -0.00000 -0.00000 -0.00000 44 20D-1 0.00000 0.00000 -0.00000 -0.00000 -0.00000 45 20D+2 -0.06297 -0.08250 0.18273 0.12213 0.00502 46 20D-2 -0.00000 -0.00000 0.00000 0.00000 0.00000 47 21D 0 -0.01564 -0.02063 0.04638 0.03099 0.00127 48 21D+1 0.00000 0.00000 -0.00000 -0.00000 -0.00000 49 21D-1 0.00000 0.00000 -0.00000 -0.00000 -0.00000 50 21D+2 -0.02708 -0.03573 0.08034 0.05367 0.00221 51 21D-2 -0.00000 -0.00000 0.00000 0.00000 0.00000 52 22F 0 0.00000 0.00000 0.00000 0.00000 0.00000 53 22F+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 22F-1 0.00000 0.00000 0.00000 0.00000 0.00000 55 22F+2 0.00000 0.00000 0.00000 0.00000 0.00000 56 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 22F+3 0.00000 0.00000 0.00000 0.00000 0.00000 58 22F-3 0.00000 0.00000 0.00000 0.00000 0.00000 59 23F 0 0.00000 0.00000 0.00000 0.00000 0.00000 60 23F+1 0.00000 0.00000 0.00000 0.00000 0.00000 61 23F-1 0.00000 0.00000 0.00000 0.00000 0.00000 62 23F+2 0.00000 0.00000 0.00000 0.00000 0.00000 63 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000 64 23F+3 0.00000 0.00000 0.00000 0.00000 0.00000 65 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 11PX 1.19394 12 11PY -0.00000 1.19416 13 11PZ -0.00000 0.00000 1.19394 14 12PX 0.53160 0.00000 -0.00000 0.23708 15 12PY 0.00000 0.53072 -0.00000 0.00000 0.23627 16 12PZ -0.00000 -0.00000 0.53160 0.00000 -0.00000 17 13PX -0.09810 -0.00000 0.00000 -0.03417 -0.00000 18 13PY -0.00000 -0.09657 0.00000 -0.00000 -0.03324 19 13PZ 0.00000 0.00000 -0.09810 0.00000 0.00000 20 14PX -0.33131 -0.00000 -0.00000 -0.13335 -0.00000 21 14PY -0.00000 -0.32996 0.00000 -0.00000 -0.13220 22 14PZ -0.00000 0.00000 -0.33131 -0.00000 0.00000 23 15PX -0.15417 0.00000 0.00000 -0.06166 0.00000 24 15PY 0.00000 -0.15590 -0.00000 0.00000 -0.06206 25 15PZ 0.00000 -0.00000 -0.15417 0.00000 -0.00000 26 16PX -0.00731 -0.00000 0.00000 -0.00298 -0.00000 27 16PY -0.00000 -0.00665 0.00000 -0.00000 -0.00270 28 16PZ 0.00000 0.00000 -0.00731 0.00000 0.00000 29 17PX 0.00125 0.00000 -0.00000 0.00052 0.00000 30 17PY 0.00000 0.00123 -0.00000 0.00000 0.00051 31 17PZ -0.00000 -0.00000 0.00125 -0.00000 -0.00000 32 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 20D 0 0.00000 0.00000 0.00000 0.00000 0.00000 43 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 45 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 21D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 21D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 21D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 21D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 21D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 22F 0 0.00000 -0.00000 0.00042 0.00000 -0.00000 53 22F+1 -0.00067 0.00000 0.00000 -0.00025 0.00000 54 22F-1 0.00000 -0.00075 -0.00000 0.00000 -0.00029 55 22F+2 -0.00000 -0.00000 -0.00051 -0.00000 -0.00000 56 22F-2 0.00000 -0.00000 -0.00000 0.00000 -0.00000 57 22F+3 0.00002 0.00000 -0.00000 0.00000 0.00000 58 22F-3 0.00000 -0.00097 -0.00000 0.00000 -0.00037 59 23F 0 0.00000 -0.00000 0.00123 0.00000 -0.00000 60 23F+1 -0.00066 -0.00000 0.00000 -0.00026 -0.00000 61 23F-1 -0.00000 -0.00041 -0.00000 -0.00000 -0.00016 62 23F+2 -0.00000 -0.00000 0.00012 -0.00000 -0.00000 63 23F-2 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 64 23F+3 0.00104 0.00000 -0.00000 0.00042 0.00000 65 23F-3 0.00000 -0.00053 -0.00000 0.00000 -0.00021 16 17 18 19 20 16 12PZ 0.23708 17 13PX 0.00000 0.24258 18 13PY 0.00000 0.00000 0.24004 19 13PZ -0.03417 -0.00000 -0.00000 0.24258 20 14PX -0.00000 0.37628 0.00000 0.00000 0.61147 21 14PY 0.00000 0.00000 0.37337 -0.00000 0.00000 22 14PZ -0.13335 0.00000 -0.00000 0.37628 0.00000 23 15PX 0.00000 0.18478 -0.00000 -0.00000 0.29896 24 15PY -0.00000 -0.00000 0.18608 0.00000 -0.00000 25 15PZ -0.06166 -0.00000 0.00000 0.18478 0.00000 26 16PX 0.00000 0.00738 0.00000 -0.00000 0.01212 27 16PY 0.00000 0.00000 0.00655 -0.00000 0.00000 28 16PZ -0.00298 -0.00000 -0.00000 0.00738 -0.00000 29 17PX -0.00000 -0.00103 -0.00000 0.00000 -0.00173 30 17PY -0.00000 -0.00000 -0.00099 0.00000 -0.00000 31 17PZ 0.00052 0.00000 0.00000 -0.00103 0.00000 32 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 20D 0 0.00000 0.00000 0.00000 0.00000 0.00000 43 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 45 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 21D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 21D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 21D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 21D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 21D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 22F 0 0.00016 -0.00000 0.00000 -0.00082 -0.00000 53 22F+1 0.00000 0.00108 -0.00000 -0.00000 0.00171 54 22F-1 -0.00000 -0.00000 0.00115 0.00000 -0.00000 55 22F+2 -0.00020 0.00000 0.00000 0.00073 0.00000 56 22F-2 -0.00000 -0.00000 0.00000 0.00000 -0.00000 57 22F+3 -0.00000 -0.00020 -0.00000 0.00000 -0.00031 58 22F-3 -0.00000 -0.00000 0.00148 0.00000 -0.00000 59 23F 0 0.00049 -0.00000 0.00000 -0.00144 -0.00000 60 23F+1 0.00000 0.00075 0.00000 -0.00000 0.00121 61 23F-1 -0.00000 0.00000 0.00044 0.00000 0.00000 62 23F+2 0.00005 0.00000 0.00000 -0.00017 0.00000 63 23F-2 0.00000 0.00000 0.00000 -0.00000 0.00000 64 23F+3 -0.00000 -0.00124 -0.00000 0.00000 -0.00201 65 23F-3 -0.00000 -0.00000 0.00057 0.00000 -0.00000 21 22 23 24 25 21 14PY 0.60871 22 14PZ -0.00000 0.61147 23 15PX -0.00000 0.00000 0.14623 24 15PY 0.30204 0.00000 -0.00000 0.14993 25 15PZ 0.00000 0.29896 -0.00000 0.00000 0.14623 26 16PX 0.00000 -0.00000 0.00592 0.00000 -0.00000 27 16PY 0.01081 -0.00000 0.00000 0.00536 -0.00000 28 16PZ -0.00000 0.01212 -0.00000 -0.00000 0.00592 29 17PX -0.00000 0.00000 -0.00084 -0.00000 0.00000 30 17PY -0.00167 0.00000 -0.00000 -0.00083 0.00000 31 17PZ 0.00000 -0.00173 0.00000 0.00000 -0.00084 32 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 20D 0 0.00000 0.00000 0.00000 0.00000 0.00000 43 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 45 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 21D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 21D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 21D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 21D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 21D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 22F 0 0.00000 -0.00129 -0.00000 0.00000 -0.00063 53 22F+1 -0.00000 -0.00000 0.00084 -0.00000 -0.00000 54 22F-1 0.00183 0.00000 -0.00000 0.00091 0.00000 55 22F+2 0.00000 0.00116 0.00000 0.00000 0.00057 56 22F-2 0.00000 0.00000 -0.00000 0.00000 0.00000 57 22F+3 -0.00000 0.00000 -0.00015 -0.00000 0.00000 58 22F-3 0.00236 0.00000 -0.00000 0.00117 0.00000 59 23F 0 0.00000 -0.00233 -0.00000 0.00000 -0.00114 60 23F+1 0.00000 -0.00000 0.00059 0.00000 -0.00000 61 23F-1 0.00073 0.00000 0.00000 0.00036 0.00000 62 23F+2 0.00000 -0.00027 0.00000 0.00000 -0.00013 63 23F-2 0.00000 -0.00000 0.00000 0.00000 -0.00000 64 23F+3 -0.00000 0.00000 -0.00098 -0.00000 0.00000 65 23F-3 0.00094 0.00000 -0.00000 0.00047 0.00000 26 27 28 29 30 26 16PX 0.00024 27 16PY 0.00000 0.00019 28 16PZ -0.00000 -0.00000 0.00024 29 17PX -0.00003 -0.00000 0.00000 0.00000 30 17PY -0.00000 -0.00003 0.00000 0.00000 0.00000 31 17PZ 0.00000 0.00000 -0.00003 -0.00000 -0.00000 32 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 20D 0 0.00000 0.00000 0.00000 0.00000 0.00000 43 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 45 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 21D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 21D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 21D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 21D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 21D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 22F 0 -0.00000 0.00000 -0.00003 0.00000 -0.00000 53 22F+1 0.00003 0.00000 -0.00000 -0.00000 0.00000 54 22F-1 0.00000 0.00003 0.00000 0.00000 -0.00000 55 22F+2 0.00000 0.00000 0.00002 -0.00000 -0.00000 56 22F-2 -0.00000 0.00000 0.00000 0.00000 -0.00000 57 22F+3 -0.00001 -0.00000 0.00000 0.00000 0.00000 58 22F-3 -0.00000 0.00004 0.00000 0.00000 -0.00001 59 23F 0 -0.00000 0.00000 -0.00005 0.00000 -0.00000 60 23F+1 0.00002 0.00000 -0.00000 -0.00000 -0.00000 61 23F-1 0.00000 0.00001 0.00000 -0.00000 -0.00000 62 23F+2 0.00000 0.00000 -0.00001 -0.00000 -0.00000 63 23F-2 0.00000 0.00000 -0.00000 -0.00000 -0.00000 64 23F+3 -0.00004 -0.00000 0.00000 0.00001 0.00000 65 23F-3 -0.00000 0.00002 0.00000 0.00000 -0.00000 31 32 33 34 35 31 17PZ 0.00000 32 18D 0 0.00000 0.02272 33 18D+1 0.00000 -0.00000 0.39910 34 18D-1 0.00000 0.00000 0.00000 0.38888 35 18D+2 0.00000 0.03935 0.00000 0.00000 0.06815 36 18D-2 0.00000 0.00000 -0.00000 -0.00000 -0.00000 37 19D 0 0.00000 0.02269 -0.00000 0.00000 0.03931 38 19D+1 0.00000 -0.00000 0.38908 0.00000 0.00000 39 19D-1 0.00000 0.00000 0.00000 0.38106 0.00000 40 19D+2 0.00000 0.03931 0.00000 0.00000 0.06808 41 19D-2 0.00000 0.00000 -0.00000 0.00000 -0.00000 42 20D 0 0.00000 0.01915 -0.00000 0.00000 0.03317 43 20D+1 0.00000 -0.00000 0.30937 -0.00000 0.00000 44 20D-1 0.00000 0.00000 -0.00000 0.31062 0.00000 45 20D+2 0.00000 0.03317 0.00000 0.00000 0.05746 46 20D-2 0.00000 0.00000 0.00000 0.00000 -0.00000 47 21D 0 0.00000 0.00842 -0.00000 0.00000 0.01458 48 21D+1 0.00000 -0.00000 0.10819 -0.00000 0.00000 49 21D-1 0.00000 0.00000 -0.00000 0.11395 0.00000 50 21D+2 0.00000 0.01458 0.00000 0.00000 0.02526 51 21D-2 0.00000 0.00000 0.00000 -0.00000 -0.00000 52 22F 0 0.00000 0.00000 0.00000 0.00000 0.00000 53 22F+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 22F-1 -0.00000 0.00000 0.00000 0.00000 0.00000 55 22F+2 -0.00000 0.00000 0.00000 0.00000 0.00000 56 22F-2 -0.00000 0.00000 0.00000 0.00000 0.00000 57 22F+3 -0.00000 0.00000 0.00000 0.00000 0.00000 58 22F-3 -0.00000 0.00000 0.00000 0.00000 0.00000 59 23F 0 0.00001 0.00000 0.00000 0.00000 0.00000 60 23F+1 0.00000 0.00000 0.00000 0.00000 0.00000 61 23F-1 -0.00000 0.00000 0.00000 0.00000 0.00000 62 23F+2 0.00000 0.00000 0.00000 0.00000 0.00000 63 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000 64 23F+3 -0.00000 0.00000 0.00000 0.00000 0.00000 65 23F-3 -0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 18D-2 0.38888 37 19D 0 0.00000 0.02267 38 19D+1 -0.00000 -0.00000 0.37930 39 19D-1 0.00000 0.00000 0.00000 0.37340 40 19D+2 -0.00000 0.03927 0.00000 0.00000 0.06801 41 19D-2 0.38106 0.00000 -0.00000 0.00000 -0.00000 42 20D 0 0.00000 0.01913 -0.00000 0.00000 0.03314 43 20D+1 0.00000 -0.00000 0.30160 -0.00000 0.00000 44 20D-1 0.00000 0.00000 -0.00000 0.30437 0.00000 45 20D+2 -0.00000 0.03314 0.00000 0.00000 0.05740 46 20D-2 0.31062 0.00000 0.00000 0.00000 -0.00000 47 21D 0 0.00000 0.00841 -0.00000 0.00000 0.01457 48 21D+1 0.00000 -0.00000 0.10547 -0.00000 0.00000 49 21D-1 -0.00000 0.00000 -0.00000 0.11166 0.00000 50 21D+2 -0.00000 0.01457 0.00000 0.00000 0.02523 51 21D-2 0.11395 0.00000 0.00000 -0.00000 -0.00000 52 22F 0 0.00000 0.00000 0.00000 0.00000 0.00000 53 22F+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 22F-1 0.00000 0.00000 0.00000 0.00000 0.00000 55 22F+2 0.00000 0.00000 0.00000 0.00000 0.00000 56 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 22F+3 0.00000 0.00000 0.00000 0.00000 0.00000 58 22F-3 0.00000 0.00000 0.00000 0.00000 0.00000 59 23F 0 0.00000 0.00000 0.00000 0.00000 0.00000 60 23F+1 0.00000 0.00000 0.00000 0.00000 0.00000 61 23F-1 0.00000 0.00000 0.00000 0.00000 0.00000 62 23F+2 0.00000 0.00000 0.00000 0.00000 0.00000 63 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000 64 23F+3 0.00000 0.00000 0.00000 0.00000 0.00000 65 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 19D-2 0.37340 42 20D 0 0.00000 0.01615 43 20D+1 0.00000 -0.00000 0.23982 44 20D-1 0.00000 0.00000 -0.00000 0.24810 45 20D+2 -0.00000 0.02797 0.00000 0.00000 0.04845 46 20D-2 0.30437 0.00000 0.00000 0.00000 -0.00000 47 21D 0 0.00000 0.00710 -0.00000 0.00000 0.01229 48 21D+1 0.00000 -0.00000 0.08386 -0.00000 0.00000 49 21D-1 -0.00000 0.00000 -0.00000 0.09102 0.00000 50 21D+2 -0.00000 0.01229 0.00000 0.00000 0.02129 51 21D-2 0.11166 0.00000 0.00000 -0.00000 -0.00000 52 22F 0 0.00000 0.00000 0.00000 0.00000 0.00000 53 22F+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 22F-1 0.00000 0.00000 0.00000 0.00000 0.00000 55 22F+2 0.00000 0.00000 0.00000 0.00000 0.00000 56 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 22F+3 0.00000 0.00000 0.00000 0.00000 0.00000 58 22F-3 0.00000 0.00000 0.00000 0.00000 0.00000 59 23F 0 0.00000 0.00000 0.00000 0.00000 0.00000 60 23F+1 0.00000 0.00000 0.00000 0.00000 0.00000 61 23F-1 0.00000 0.00000 0.00000 0.00000 0.00000 62 23F+2 0.00000 0.00000 0.00000 0.00000 0.00000 63 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000 64 23F+3 0.00000 0.00000 0.00000 0.00000 0.00000 65 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 20D-2 0.24810 47 21D 0 0.00000 0.00312 48 21D+1 0.00000 -0.00000 0.02933 49 21D-1 -0.00000 0.00000 -0.00000 0.03339 50 21D+2 -0.00000 0.00540 0.00000 0.00000 0.00936 51 21D-2 0.09102 0.00000 0.00000 -0.00000 -0.00000 52 22F 0 0.00000 0.00000 0.00000 0.00000 0.00000 53 22F+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 22F-1 0.00000 0.00000 0.00000 0.00000 0.00000 55 22F+2 0.00000 0.00000 0.00000 0.00000 0.00000 56 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 22F+3 0.00000 0.00000 0.00000 0.00000 0.00000 58 22F-3 0.00000 0.00000 0.00000 0.00000 0.00000 59 23F 0 0.00000 0.00000 0.00000 0.00000 0.00000 60 23F+1 0.00000 0.00000 0.00000 0.00000 0.00000 61 23F-1 0.00000 0.00000 0.00000 0.00000 0.00000 62 23F+2 0.00000 0.00000 0.00000 0.00000 0.00000 63 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000 64 23F+3 0.00000 0.00000 0.00000 0.00000 0.00000 65 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21D-2 0.03339 52 22F 0 0.00000 0.00000 53 22F+1 0.00000 -0.00000 0.00000 54 22F-1 0.00000 0.00000 -0.00000 0.00001 55 22F+2 0.00000 -0.00000 -0.00000 0.00000 0.00000 56 22F-2 0.00000 -0.00000 -0.00000 0.00000 0.00000 57 22F+3 0.00000 -0.00000 -0.00000 -0.00000 0.00000 58 22F-3 0.00000 0.00000 -0.00000 0.00001 0.00000 59 23F 0 0.00000 0.00000 0.00000 0.00000 -0.00000 60 23F+1 0.00000 0.00000 0.00000 0.00000 -0.00000 61 23F-1 0.00000 -0.00000 0.00000 0.00000 0.00000 62 23F+2 0.00000 0.00000 0.00000 0.00000 -0.00000 63 23F-2 0.00000 0.00000 0.00000 0.00000 -0.00000 64 23F+3 0.00000 0.00000 -0.00001 -0.00000 -0.00000 65 23F-3 0.00000 0.00000 -0.00000 0.00000 0.00000 56 57 58 59 60 56 22F-2 0.00000 57 22F+3 0.00000 0.00000 58 22F-3 0.00000 -0.00000 0.00001 59 23F 0 -0.00000 -0.00000 0.00000 0.00001 60 23F+1 -0.00000 -0.00000 -0.00000 0.00000 0.00000 61 23F-1 0.00000 -0.00000 0.00000 -0.00000 0.00000 62 23F+2 -0.00000 -0.00000 0.00000 0.00000 0.00000 63 23F-2 -0.00000 -0.00000 0.00000 0.00000 0.00000 64 23F+3 0.00000 0.00000 -0.00000 0.00000 -0.00000 65 23F-3 0.00000 -0.00000 0.00000 0.00000 -0.00000 61 62 63 64 65 61 23F-1 0.00000 62 23F+2 0.00000 0.00000 63 23F-2 0.00000 0.00000 0.00000 64 23F+3 -0.00000 -0.00000 -0.00000 0.00001 65 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 Fe 1S 0.50477 2 2S 0.36151 0.46373 3 3S 0.12342 0.20556 0.11948 4 4S -0.04533 -0.14987 -0.10113 0.66531 5 5S -0.03626 -0.12402 -0.09610 0.80208 1.30085 6 6S 0.00368 0.01379 0.01309 -0.17492 -0.47869 7 7S 0.00214 0.00802 0.00750 -0.10153 -0.29975 8 8S -0.00008 -0.00030 -0.00028 0.00414 0.01421 9 9S -0.00003 -0.00012 -0.00011 0.00163 0.00564 10 10S -0.00000 -0.00000 -0.00000 0.00001 0.00004 11 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 14PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 14PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 14PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 15PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 15PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 15PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 16PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 16PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 16PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 17PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 17PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 17PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 18D+1 0.00000 -0.00000 -0.00000 0.00000 0.00000 34 18D-1 0.00000 0.00000 0.00000 -0.00000 -0.00000 35 18D+2 0.00000 -0.00000 -0.00000 0.00000 0.00000 36 18D-2 0.00000 0.00000 0.00000 0.00000 -0.00000 37 19D 0 -0.00000 0.00000 0.00000 0.00000 0.00000 38 19D+1 0.00000 -0.00000 -0.00000 0.00000 0.00000 39 19D-1 0.00000 0.00000 0.00000 -0.00000 -0.00000 40 19D+2 0.00000 0.00000 -0.00000 0.00000 -0.00000 41 19D-2 0.00000 0.00000 0.00000 -0.00000 -0.00000 42 20D 0 0.00000 0.00000 0.00000 0.00000 -0.00000 43 20D+1 0.00000 0.00000 -0.00000 0.00000 -0.00000 44 20D-1 0.00000 0.00000 0.00000 -0.00000 -0.00000 45 20D+2 0.00000 0.00000 -0.00000 -0.00000 0.00000 46 20D-2 0.00000 0.00000 0.00000 -0.00000 -0.00000 47 21D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 21D+1 -0.00000 -0.00000 0.00000 0.00000 0.00000 49 21D-1 0.00000 0.00000 0.00000 0.00000 -0.00000 50 21D+2 0.00000 -0.00000 -0.00000 0.00000 0.00000 51 21D-2 0.00000 0.00000 0.00000 -0.00000 -0.00000 52 22F 0 0.00000 0.00000 0.00000 0.00000 0.00000 53 22F+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 22F-1 0.00000 0.00000 0.00000 0.00000 0.00000 55 22F+2 0.00000 0.00000 0.00000 0.00000 0.00000 56 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 22F+3 0.00000 0.00000 0.00000 0.00000 0.00000 58 22F-3 0.00000 0.00000 0.00000 0.00000 0.00000 59 23F 0 0.00000 0.00000 0.00000 0.00000 0.00000 60 23F+1 0.00000 0.00000 0.00000 0.00000 0.00000 61 23F-1 0.00000 0.00000 0.00000 0.00000 0.00000 62 23F+2 0.00000 0.00000 0.00000 0.00000 0.00000 63 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000 64 23F+3 0.00000 0.00000 0.00000 0.00000 0.00000 65 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 6S 0.97958 7 7S 0.76027 0.83955 8 8S -0.06233 -0.15481 0.69030 9 9S -0.02546 -0.06345 0.38397 0.30803 10 10S -0.00019 -0.00070 0.00880 0.00975 0.00053 11 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 14PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 14PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 14PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 15PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 15PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 15PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 16PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 16PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 16PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 17PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 17PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 17PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 18D 0 0.00000 0.00000 -0.00000 0.00000 0.00000 33 18D+1 -0.00000 0.00000 0.00000 0.00000 0.00000 34 18D-1 0.00000 0.00000 -0.00000 -0.00000 -0.00000 35 18D+2 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 36 18D-2 0.00000 0.00000 -0.00000 -0.00000 0.00000 37 19D 0 -0.00000 0.00000 0.00000 -0.00000 0.00000 38 19D+1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 39 19D-1 0.00000 0.00000 -0.00000 -0.00000 -0.00000 40 19D+2 0.00000 -0.00000 -0.00000 -0.00000 0.00000 41 19D-2 -0.00000 0.00000 -0.00000 -0.00000 0.00000 42 20D 0 0.00000 -0.00000 0.00000 -0.00000 0.00000 43 20D+1 -0.00000 -0.00000 0.00000 0.00000 0.00000 44 20D-1 0.00000 0.00000 -0.00000 -0.00000 -0.00000 45 20D+2 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 46 20D-2 0.00000 0.00000 0.00000 -0.00000 -0.00000 47 21D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 21D+1 0.00000 -0.00000 0.00000 -0.00000 0.00000 49 21D-1 0.00000 0.00000 -0.00000 -0.00000 -0.00000 50 21D+2 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 51 21D-2 0.00000 0.00000 -0.00000 -0.00000 -0.00000 52 22F 0 0.00000 0.00000 0.00000 0.00000 0.00000 53 22F+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 22F-1 0.00000 0.00000 0.00000 0.00000 0.00000 55 22F+2 0.00000 0.00000 0.00000 0.00000 0.00000 56 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 22F+3 0.00000 0.00000 0.00000 0.00000 0.00000 58 22F-3 0.00000 0.00000 0.00000 0.00000 0.00000 59 23F 0 0.00000 0.00000 0.00000 0.00000 0.00000 60 23F+1 0.00000 0.00000 0.00000 0.00000 0.00000 61 23F-1 0.00000 0.00000 0.00000 0.00000 0.00000 62 23F+2 0.00000 0.00000 0.00000 0.00000 0.00000 63 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000 64 23F+3 0.00000 0.00000 0.00000 0.00000 0.00000 65 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 11PX 1.19394 12 11PY 0.00000 1.19416 13 11PZ 0.00000 0.00000 1.19394 14 12PX 0.35718 0.00000 0.00000 0.23708 15 12PY 0.00000 0.35659 -0.00000 -0.00000 0.23627 16 12PZ -0.00000 0.00000 0.35718 -0.00000 -0.00000 17 13PX -0.03314 0.00000 0.00000 -0.02685 -0.00000 18 13PY 0.00000 -0.03262 0.00000 0.00000 -0.02613 19 13PZ 0.00000 0.00000 -0.03314 -0.00000 0.00000 20 14PX -0.04552 0.00000 -0.00000 -0.05542 -0.00000 21 14PY 0.00000 -0.04533 0.00000 0.00000 -0.05494 22 14PZ 0.00000 0.00000 -0.04552 -0.00000 0.00000 23 15PX -0.00717 -0.00000 -0.00000 -0.00994 -0.00000 24 15PY 0.00000 -0.00725 -0.00000 0.00000 -0.01000 25 15PZ 0.00000 -0.00000 -0.00717 0.00000 -0.00000 26 16PX -0.00006 0.00000 -0.00000 -0.00009 0.00000 27 16PY 0.00000 -0.00005 0.00000 0.00000 -0.00008 28 16PZ -0.00000 0.00000 -0.00006 -0.00000 0.00000 29 17PX 0.00000 -0.00000 0.00000 0.00000 -0.00000 30 17PY 0.00000 0.00000 -0.00000 -0.00000 0.00000 31 17PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 32 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 20D 0 0.00000 0.00000 0.00000 0.00000 0.00000 43 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 45 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 21D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 21D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 21D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 21D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 21D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 22F 0 0.00000 0.00000 -0.00000 0.00000 0.00000 53 22F+1 0.00000 0.00000 0.00000 -0.00000 0.00000 54 22F-1 -0.00000 0.00000 0.00000 0.00000 -0.00000 55 22F+2 0.00000 0.00000 0.00000 0.00000 0.00000 56 22F-2 0.00000 -0.00000 -0.00000 0.00000 0.00000 57 22F+3 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 58 22F-3 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 59 23F 0 0.00000 0.00000 0.00000 -0.00000 -0.00000 60 23F+1 0.00000 -0.00000 -0.00000 0.00000 -0.00000 61 23F-1 -0.00000 0.00000 0.00000 0.00000 0.00000 62 23F+2 0.00000 0.00000 0.00000 0.00000 0.00000 63 23F-2 -0.00000 0.00000 0.00000 -0.00000 0.00000 64 23F+3 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 65 23F-3 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 16 17 18 19 20 16 12PZ 0.23708 17 13PX -0.00000 0.24258 18 13PY 0.00000 -0.00000 0.24004 19 13PZ -0.02685 0.00000 -0.00000 0.24258 20 14PX 0.00000 0.29703 0.00000 -0.00000 0.61147 21 14PY 0.00000 -0.00000 0.29473 -0.00000 0.00000 22 14PZ -0.05542 -0.00000 -0.00000 0.29703 0.00000 23 15PX 0.00000 0.07338 0.00000 0.00000 0.22864 24 15PY -0.00000 0.00000 0.07389 0.00000 0.00000 25 15PZ -0.00994 0.00000 0.00000 0.07338 0.00000 26 16PX -0.00000 0.00061 -0.00000 0.00000 0.00268 27 16PY 0.00000 0.00000 0.00054 -0.00000 -0.00000 28 16PZ -0.00009 -0.00000 -0.00000 0.00061 0.00000 29 17PX -0.00000 -0.00002 0.00000 0.00000 -0.00010 30 17PY -0.00000 -0.00000 -0.00002 0.00000 0.00000 31 17PZ 0.00000 0.00000 0.00000 -0.00002 -0.00000 32 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 20D 0 0.00000 0.00000 0.00000 0.00000 0.00000 43 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 45 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 21D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 21D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 21D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 21D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 21D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 22F 0 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 53 22F+1 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 54 22F-1 0.00000 0.00000 -0.00000 -0.00000 -0.00000 55 22F+2 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 56 22F-2 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 57 22F+3 -0.00000 0.00000 0.00000 0.00000 -0.00000 58 22F-3 -0.00000 0.00000 0.00000 0.00000 0.00000 59 23F 0 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 60 23F+1 0.00000 -0.00000 0.00000 -0.00000 0.00000 61 23F-1 0.00000 -0.00000 -0.00000 0.00000 -0.00000 62 23F+2 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 63 23F-2 0.00000 0.00000 -0.00000 -0.00000 0.00000 64 23F+3 -0.00000 -0.00000 0.00000 0.00000 0.00000 65 23F-3 -0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 14PY 0.60871 22 14PZ -0.00000 0.61147 23 15PX 0.00000 -0.00000 0.14623 24 15PY 0.23100 0.00000 0.00000 0.14993 25 15PZ 0.00000 0.22864 0.00000 0.00000 0.14623 26 16PX 0.00000 0.00000 0.00315 -0.00000 0.00000 27 16PY 0.00239 -0.00000 -0.00000 0.00286 -0.00000 28 16PZ -0.00000 0.00268 0.00000 -0.00000 0.00315 29 17PX -0.00000 -0.00000 -0.00015 0.00000 -0.00000 30 17PY -0.00010 0.00000 0.00000 -0.00014 -0.00000 31 17PZ 0.00000 -0.00010 -0.00000 -0.00000 -0.00015 32 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 20D 0 0.00000 0.00000 0.00000 0.00000 0.00000 43 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 45 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 21D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 21D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 21D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 21D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 21D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 22F 0 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 53 22F+1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 54 22F-1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 55 22F+2 -0.00000 0.00000 -0.00000 -0.00000 0.00000 56 22F-2 -0.00000 0.00000 -0.00000 -0.00000 0.00000 57 22F+3 0.00000 0.00000 -0.00000 0.00000 0.00000 58 22F-3 -0.00000 0.00000 0.00000 -0.00000 0.00000 59 23F 0 -0.00000 0.00000 -0.00000 -0.00000 0.00000 60 23F+1 0.00000 -0.00000 -0.00000 0.00000 -0.00000 61 23F-1 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 62 23F+2 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 63 23F-2 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 64 23F+3 0.00000 0.00000 0.00000 0.00000 0.00000 65 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 16PX 0.00024 27 16PY -0.00000 0.00019 28 16PZ 0.00000 -0.00000 0.00024 29 17PX -0.00002 0.00000 0.00000 0.00000 30 17PY 0.00000 -0.00002 0.00000 0.00000 0.00000 31 17PZ 0.00000 0.00000 -0.00002 0.00000 -0.00000 32 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 20D 0 0.00000 0.00000 0.00000 0.00000 0.00000 43 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 45 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 21D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 21D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 21D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 21D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 21D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 22F 0 -0.00000 -0.00000 0.00000 0.00000 0.00000 53 22F+1 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 54 22F-1 0.00000 -0.00000 -0.00000 0.00000 -0.00000 55 22F+2 -0.00000 -0.00000 0.00000 0.00000 0.00000 56 22F-2 -0.00000 -0.00000 0.00000 0.00000 0.00000 57 22F+3 0.00000 0.00000 0.00000 -0.00000 -0.00000 58 22F-3 0.00000 0.00000 0.00000 -0.00000 -0.00000 59 23F 0 -0.00000 -0.00000 -0.00000 0.00000 0.00000 60 23F+1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 61 23F-1 0.00000 -0.00000 -0.00000 0.00000 -0.00000 62 23F+2 -0.00000 -0.00000 -0.00000 0.00000 0.00000 63 23F-2 0.00000 -0.00000 -0.00000 -0.00000 0.00000 64 23F+3 -0.00000 0.00000 0.00000 -0.00000 -0.00000 65 23F-3 0.00000 -0.00000 0.00000 -0.00000 -0.00000 31 32 33 34 35 31 17PZ 0.00000 32 18D 0 0.00000 0.02272 33 18D+1 0.00000 -0.00000 0.39910 34 18D-1 0.00000 -0.00000 -0.00000 0.38888 35 18D+2 0.00000 -0.00000 -0.00000 -0.00000 0.06815 36 18D-2 0.00000 0.00000 -0.00000 0.00000 -0.00000 37 19D 0 0.00000 0.01203 -0.00000 -0.00000 0.00000 38 19D+1 0.00000 0.00000 0.20625 0.00000 -0.00000 39 19D-1 0.00000 -0.00000 -0.00000 0.20200 -0.00000 40 19D+2 0.00000 0.00000 -0.00000 -0.00000 0.03609 41 19D-2 0.00000 0.00000 -0.00000 -0.00000 -0.00000 42 20D 0 0.00000 0.00253 0.00000 0.00000 0.00000 43 20D+1 0.00000 0.00000 0.04092 0.00000 0.00000 44 20D-1 0.00000 -0.00000 0.00000 0.04108 0.00000 45 20D+2 0.00000 -0.00000 0.00000 -0.00000 0.00760 46 20D-2 0.00000 0.00000 0.00000 -0.00000 -0.00000 47 21D 0 0.00000 0.00015 -0.00000 -0.00000 -0.00000 48 21D+1 0.00000 0.00000 0.00187 0.00000 -0.00000 49 21D-1 0.00000 -0.00000 0.00000 0.00197 -0.00000 50 21D+2 0.00000 -0.00000 -0.00000 -0.00000 0.00044 51 21D-2 0.00000 0.00000 0.00000 0.00000 -0.00000 52 22F 0 -0.00000 0.00000 0.00000 0.00000 0.00000 53 22F+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 22F-1 0.00000 0.00000 0.00000 0.00000 0.00000 55 22F+2 0.00000 0.00000 0.00000 0.00000 0.00000 56 22F-2 -0.00000 0.00000 0.00000 0.00000 0.00000 57 22F+3 -0.00000 0.00000 0.00000 0.00000 0.00000 58 22F-3 -0.00000 0.00000 0.00000 0.00000 0.00000 59 23F 0 -0.00000 0.00000 0.00000 0.00000 0.00000 60 23F+1 0.00000 0.00000 0.00000 0.00000 0.00000 61 23F-1 0.00000 0.00000 0.00000 0.00000 0.00000 62 23F+2 0.00000 0.00000 0.00000 0.00000 0.00000 63 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000 64 23F+3 0.00000 0.00000 0.00000 0.00000 0.00000 65 23F-3 -0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 18D-2 0.38888 37 19D 0 0.00000 0.02267 38 19D+1 -0.00000 0.00000 0.37930 39 19D-1 0.00000 0.00000 0.00000 0.37340 40 19D+2 0.00000 -0.00000 0.00000 0.00000 0.06801 41 19D-2 0.20200 0.00000 -0.00000 -0.00000 0.00000 42 20D 0 -0.00000 0.01099 -0.00000 0.00000 -0.00000 43 20D+1 0.00000 0.00000 0.17320 0.00000 -0.00000 44 20D-1 -0.00000 0.00000 0.00000 0.17479 0.00000 45 20D+2 0.00000 0.00000 -0.00000 -0.00000 0.03296 46 20D-2 0.04108 0.00000 0.00000 0.00000 0.00000 47 21D 0 0.00000 0.00097 -0.00000 0.00000 -0.00000 48 21D+1 0.00000 0.00000 0.01212 0.00000 -0.00000 49 21D-1 0.00000 -0.00000 0.00000 0.01284 -0.00000 50 21D+2 -0.00000 -0.00000 -0.00000 -0.00000 0.00290 51 21D-2 0.00197 0.00000 -0.00000 0.00000 -0.00000 52 22F 0 0.00000 0.00000 0.00000 0.00000 0.00000 53 22F+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 22F-1 0.00000 0.00000 0.00000 0.00000 0.00000 55 22F+2 0.00000 0.00000 0.00000 0.00000 0.00000 56 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 22F+3 0.00000 0.00000 0.00000 0.00000 0.00000 58 22F-3 0.00000 0.00000 0.00000 0.00000 0.00000 59 23F 0 0.00000 0.00000 0.00000 0.00000 0.00000 60 23F+1 0.00000 0.00000 0.00000 0.00000 0.00000 61 23F-1 0.00000 0.00000 0.00000 0.00000 0.00000 62 23F+2 0.00000 0.00000 0.00000 0.00000 0.00000 63 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000 64 23F+3 0.00000 0.00000 0.00000 0.00000 0.00000 65 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 19D-2 0.37340 42 20D 0 -0.00000 0.01615 43 20D+1 0.00000 0.00000 0.23982 44 20D-1 -0.00000 0.00000 -0.00000 0.24810 45 20D+2 0.00000 -0.00000 -0.00000 0.00000 0.04845 46 20D-2 0.17479 0.00000 0.00000 0.00000 0.00000 47 21D 0 0.00000 0.00354 -0.00000 -0.00000 0.00000 48 21D+1 0.00000 -0.00000 0.04186 -0.00000 -0.00000 49 21D-1 0.00000 -0.00000 0.00000 0.04543 -0.00000 50 21D+2 0.00000 0.00000 0.00000 -0.00000 0.01063 51 21D-2 0.01284 -0.00000 0.00000 0.00000 0.00000 52 22F 0 0.00000 0.00000 0.00000 0.00000 0.00000 53 22F+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 22F-1 0.00000 0.00000 0.00000 0.00000 0.00000 55 22F+2 0.00000 0.00000 0.00000 0.00000 0.00000 56 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 22F+3 0.00000 0.00000 0.00000 0.00000 0.00000 58 22F-3 0.00000 0.00000 0.00000 0.00000 0.00000 59 23F 0 0.00000 0.00000 0.00000 0.00000 0.00000 60 23F+1 0.00000 0.00000 0.00000 0.00000 0.00000 61 23F-1 0.00000 0.00000 0.00000 0.00000 0.00000 62 23F+2 0.00000 0.00000 0.00000 0.00000 0.00000 63 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000 64 23F+3 0.00000 0.00000 0.00000 0.00000 0.00000 65 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 20D-2 0.24810 47 21D 0 0.00000 0.00312 48 21D+1 0.00000 0.00000 0.02933 49 21D-1 0.00000 0.00000 0.00000 0.03339 50 21D+2 -0.00000 -0.00000 -0.00000 0.00000 0.00936 51 21D-2 0.04543 0.00000 0.00000 0.00000 -0.00000 52 22F 0 0.00000 0.00000 0.00000 0.00000 0.00000 53 22F+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 22F-1 0.00000 0.00000 0.00000 0.00000 0.00000 55 22F+2 0.00000 0.00000 0.00000 0.00000 0.00000 56 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 22F+3 0.00000 0.00000 0.00000 0.00000 0.00000 58 22F-3 0.00000 0.00000 0.00000 0.00000 0.00000 59 23F 0 0.00000 0.00000 0.00000 0.00000 0.00000 60 23F+1 0.00000 0.00000 0.00000 0.00000 0.00000 61 23F-1 0.00000 0.00000 0.00000 0.00000 0.00000 62 23F+2 0.00000 0.00000 0.00000 0.00000 0.00000 63 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000 64 23F+3 0.00000 0.00000 0.00000 0.00000 0.00000 65 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21D-2 0.03339 52 22F 0 0.00000 0.00000 53 22F+1 0.00000 0.00000 0.00000 54 22F-1 0.00000 0.00000 -0.00000 0.00001 55 22F+2 0.00000 0.00000 -0.00000 -0.00000 0.00000 56 22F-2 0.00000 -0.00000 -0.00000 0.00000 0.00000 57 22F+3 0.00000 0.00000 0.00000 -0.00000 -0.00000 58 22F-3 0.00000 -0.00000 -0.00000 0.00000 -0.00000 59 23F 0 0.00000 0.00000 0.00000 -0.00000 0.00000 60 23F+1 0.00000 -0.00000 0.00000 0.00000 -0.00000 61 23F-1 0.00000 -0.00000 -0.00000 0.00000 0.00000 62 23F+2 0.00000 0.00000 0.00000 -0.00000 -0.00000 63 23F-2 0.00000 -0.00000 0.00000 0.00000 0.00000 64 23F+3 0.00000 0.00000 0.00000 0.00000 0.00000 65 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 22F-2 0.00000 57 22F+3 -0.00000 0.00000 58 22F-3 -0.00000 -0.00000 0.00001 59 23F 0 0.00000 -0.00000 -0.00000 0.00001 60 23F+1 -0.00000 0.00000 0.00000 0.00000 0.00000 61 23F-1 -0.00000 0.00000 0.00000 0.00000 -0.00000 62 23F+2 0.00000 0.00000 0.00000 0.00000 -0.00000 63 23F-2 -0.00000 0.00000 -0.00000 -0.00000 0.00000 64 23F+3 -0.00000 0.00000 0.00000 -0.00000 -0.00000 65 23F-3 0.00000 -0.00000 0.00000 -0.00000 -0.00000 61 62 63 64 65 61 23F-1 0.00000 62 23F+2 -0.00000 0.00000 63 23F-2 0.00000 0.00000 0.00000 64 23F+3 -0.00000 0.00000 0.00000 0.00001 65 23F-3 -0.00000 -0.00000 -0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 Fe 1S 0.91381 2 2S 0.77831 3 3S 0.27143 4 4S 0.90039 5 5S 1.08801 6 6S 1.02883 7 7S 0.99724 8 8S 0.88361 9 9S 0.61986 10 10S 0.01825 11 11PX 1.46524 12 11PY 1.46550 13 11PZ 1.46524 14 12PX 0.50197 15 12PY 0.50172 16 12PZ 0.50197 17 13PX 0.55359 18 13PY 0.55044 19 13PZ 0.55359 20 14PX 1.03879 21 14PY 1.03646 22 14PZ 1.03879 23 15PX 0.43415 24 15PY 0.44029 25 15PZ 0.43415 26 16PX 0.00652 27 16PY 0.00584 28 16PZ 0.00652 29 17PX -0.00028 30 17PY -0.00027 31 17PZ -0.00028 32 18D 0 0.03742 33 18D+1 0.64814 34 18D-1 0.63394 35 18D+2 0.11227 36 18D-2 0.63394 37 19D 0 0.04665 38 19D+1 0.77088 39 19D-1 0.76303 40 19D+2 0.13996 41 19D-2 0.76303 42 20D 0 0.03321 43 20D+1 0.49580 44 20D-1 0.50940 45 20D+2 0.09964 46 20D-2 0.50940 47 21D 0 0.00778 48 21D+1 0.08518 49 21D-1 0.09363 50 21D+2 0.02333 51 21D-2 0.09363 52 22F 0 0.00000 53 22F+1 0.00001 54 22F-1 0.00001 55 22F+2 0.00000 56 22F-2 0.00000 57 22F+3 0.00000 58 22F-3 0.00001 59 23F 0 0.00001 60 23F+1 0.00000 61 23F-1 0.00000 62 23F+2 -0.00000 63 23F-2 -0.00000 64 23F+3 0.00001 65 23F-3 0.00000 Condensed to atoms (all electrons): 1 1 Fe 26.000000 Mulliken charges: 1 1 Fe 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Fe 0.000000 Electronic spatial extent (au): = 37.5635 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.9658 YY= -14.5926 ZZ= -17.9658 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1244 YY= 2.2488 ZZ= -1.1244 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -37.3375 YYYY= -25.5415 ZZZZ= -37.3375 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.9211 XXZZ= -12.9811 YYZZ= -10.9211 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 0.000000000000D+00 E-N=-3.008208544715D+03 KE= 1.262384430057D+03 Symmetry AG KE= 8.006162979528D+02 Symmetry B1G KE= 1.350896339936D+01 Symmetry B2G KE= 1.376560108596D+01 Symmetry B3G KE= 1.350896339943D+01 Symmetry AU KE= 2.978794168141D-37 Symmetry B1U KE= 1.403400626221D+02 Symmetry B2U KE= 1.403044789745D+02 Symmetry B3U KE= 1.403400626224D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -256.069523 325.493928 2 (A1G)--O -30.000060 59.691340 3 (T1U)--O -25.881512 58.829927 4 (T1U)--O -25.881512 58.829927 5 (T1U)--O -25.863963 58.854402 6 (A1G)--O -3.447419 12.786827 7 (T1U)--O -2.224543 11.340105 8 (T1U)--O -2.224543 11.340105 9 (T1U)--O -2.210737 11.297838 10 O -0.281245 6.882801 11 O -0.270321 6.754482 12 O -0.270321 6.754482 13 O -0.193607 2.336055 14 V -0.134597 4.908459 15 V -0.123542 6.305046 16 (T1U)--V -0.024224 0.400703 17 (T1U)--V -0.022624 0.405472 18 (T1U)--V -0.022624 0.405472 19 V 0.007206 0.144350 20 V 0.169195 1.021780 21 (T1U)--V 0.182983 1.069178 22 (T1U)--V 0.185455 1.071289 23 (T1U)--V 0.185455 1.071289 24 V 0.232691 1.218385 25 V 0.232691 1.218385 26 V 0.235686 1.179860 27 V 0.242947 1.442580 28 V 0.246001 1.479876 29 (T2G)--V 1.335333 5.170759 30 (T2G)--V 1.335453 5.221502 31 (T2G)--V 1.335453 5.221502 32 (EG)--V 1.354369 5.360898 33 (EG)--V 1.358007 5.346563 34 (A2U)--V 1.525699 2.392341 35 V 1.528988 2.409711 36 V 1.528988 2.409711 37 V 1.531122 2.391787 38 V 1.533481 2.390975 39 V 1.542254 2.423953 40 V 1.542254 2.423953 41 V 1.588096 6.885986 42 V 1.591419 6.818021 43 V 1.591419 6.818021 44 (A1G)--V 2.733061 14.038481 45 (T2G)--V 5.692016 18.462252 46 (T2G)--V 5.702025 18.501303 47 (T2G)--V 5.702025 18.501303 48 (EG)--V 5.711395 18.564187 49 (EG)--V 5.719958 18.585214 50 V 5.809397 10.079371 51 V 5.809397 10.079371 52 V 5.812964 10.079956 53 (A2U)--V 5.813688 10.079402 54 V 5.819059 10.080633 55 V 5.819059 10.080633 56 V 5.820454 10.080733 57 (T1U)--V 7.934537 24.702676 58 (T1U)--V 7.934537 24.702676 59 (T1U)--V 7.946069 24.723636 60 (A1G)--V 25.740395 88.085582 61 (T1U)--V 33.847374 102.056707 62 (T1U)--V 33.847374 102.056707 63 (T1U)--V 33.869331 102.042671 64 (A1G)--V 146.790193 342.918271 65 (A1G)--V 776.597963 1575.446938 Total kinetic energy from orbitals= 1.262384430057D+03 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: Fe (triplet) Storage needed: 13325 in NPA, 21777 in NBO ( 104857591 available) GSVD: LWork= -569 too small for GESVD, short by 9734 words or 9734 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 -256.06626 2 Fe 1 S Cor( 2S) 2.00000 -28.96583 3 Fe 1 S Cor( 3S) 2.00000 -4.48485 4 Fe 1 S Val( 4S) 1.49974 -0.17877 5 Fe 1 S Ryd(10S) 0.00000 634.94246 6 Fe 1 S Ryd( 6S) 0.00000 5.69002 7 Fe 1 S Ryd( 9S) 0.00000 237.19152 8 Fe 1 S Ryd( 7S) 0.00000 16.21455 9 Fe 1 S Ryd( 5S) 0.00000 1.36918 10 Fe 1 S Ryd( 8S) 0.00000 56.63012 11 Fe 1 px Cor( 2p) 2.00000 -25.81528 12 Fe 1 px Cor( 3p) 1.99998 -2.29073 13 Fe 1 px Val( 6p) 0.00000 1.92529 14 Fe 1 px Ryd( 4p) 0.00000 0.29945 15 Fe 1 px Ryd( 5p) 0.00000 0.65121 16 Fe 1 px Ryd( 7p) 0.00000 17.03664 17 Fe 1 px Ryd( 8p) 0.00000 23.62299 18 Fe 1 py Cor( 2p) 2.00000 -25.79797 19 Fe 1 py Cor( 3p) 1.99997 -2.27665 20 Fe 1 py Val( 6p) 0.00000 1.92799 21 Fe 1 py Ryd( 4p) 0.00000 0.29677 22 Fe 1 py Ryd( 5p) 0.00000 0.64876 23 Fe 1 py Ryd( 7p) 0.00000 17.04471 24 Fe 1 py Ryd( 8p) 0.00000 23.64401 25 Fe 1 pz Cor( 2p) 2.00000 -25.81528 26 Fe 1 pz Cor( 3p) 1.99998 -2.29073 27 Fe 1 pz Val( 6p) 0.00000 1.92529 28 Fe 1 pz Ryd( 4p) 0.00000 0.29945 29 Fe 1 pz Ryd( 5p) 0.00000 0.65121 30 Fe 1 pz Ryd( 7p) 0.00000 17.03664 31 Fe 1 pz Ryd( 8p) 0.00000 23.62299 32 Fe 1 dxy Val( 3d) 2.00000 -0.27032 33 Fe 1 dxy Ryd( 4d) 0.00000 0.49023 34 Fe 1 dxy Ryd( 5d) 0.00000 1.13935 35 Fe 1 dxy Ryd( 6d) 0.00000 5.64059 36 Fe 1 dxz Val( 3d) 1.99972 -0.28113 37 Fe 1 dxz Ryd( 4d) 0.00028 0.48873 38 Fe 1 dxz Ryd( 5d) 0.00000 1.14180 39 Fe 1 dxz Ryd( 6d) 0.00000 5.63239 40 Fe 1 dyz Val( 3d) 2.00000 -0.27032 41 Fe 1 dyz Ryd( 4d) 0.00000 0.49023 42 Fe 1 dyz Ryd( 5d) 0.00000 1.13935 43 Fe 1 dyz Ryd( 6d) 0.00000 5.64059 44 Fe 1 dx2y2 Val( 3d) 0.37468 -0.14106 45 Fe 1 dx2y2 Ryd( 4d) 0.00052 0.51117 46 Fe 1 dx2y2 Ryd( 5d) 0.00000 1.15027 47 Fe 1 dx2y2 Ryd( 6d) 0.00000 5.65354 48 Fe 1 dz2 Val( 3d) 0.12489 -0.12817 49 Fe 1 dz2 Ryd( 4d) 0.00017 0.51184 50 Fe 1 dz2 Ryd( 5d) 0.00000 1.15234 51 Fe 1 dz2 Ryd( 6d) 0.00000 5.64988 52 Fe 1 f(0) Ryd( 4f) 0.00001 2.98851 53 Fe 1 f(0) Ryd( 5f) 0.00000 4.36753 54 Fe 1 f(C1) Ryd( 4f) 0.00001 2.98331 55 Fe 1 f(C1) Ryd( 5f) 0.00000 4.36549 56 Fe 1 f(S1) Ryd( 4f) 0.00001 2.98300 57 Fe 1 f(S1) Ryd( 5f) 0.00000 4.36475 58 Fe 1 f(C2) Ryd( 4f) 0.00000 2.98010 59 Fe 1 f(C2) Ryd( 5f) 0.00000 4.36410 60 Fe 1 f(S2) Ryd( 4f) 0.00000 2.97576 61 Fe 1 f(S2) Ryd( 5f) 0.00000 4.36363 62 Fe 1 f(C3) Ryd( 4f) 0.00001 2.98530 63 Fe 1 f(C3) Ryd( 5f) 0.00000 4.36614 64 Fe 1 f(S3) Ryd( 4f) 0.00001 2.98459 65 Fe 1 f(S3) Ryd( 5f) 0.00000 4.36562 WARNING: Population inversion found on atom Fe 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Fe 1 0.00000 17.99993 7.99902 0.00105 26.00000 ======================================================================= * Total * 0.00000 17.99993 7.99902 0.00105 26.00000 Natural Population -------------------------------------------------------- Core 17.99993 ( 99.9996% of 18) Valence 7.99902 ( 99.9878% of 8) Natural Minimal Basis 25.99895 ( 99.9960% of 26) Natural Rydberg Basis 0.00105 ( 0.0040% of 26) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Fe 1 [core]4S( 1.50)3d( 6.50) 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 25.99993 0.00007 9 0 0 4 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 17.99993 (100.000% of 18) Valence Lewis 8.00000 (100.000% of 8) ================== ============================ Total Lewis 25.99993 (100.000% of 26) ----------------------------------------------------- Valence non-Lewis 0.00004 ( 0.000% of 26) Rydberg non-Lewis 0.00002 ( 0.000% of 26) ================== ============================ Total non-Lewis 0.00007 ( 0.000% of 26) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (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 0.0000 2. (2.00000) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 3)Fe 1 s(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (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 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 5. (1.99998) CR ( 5)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 0.0000 6. (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 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 7. (1.99997) CR ( 7)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 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 8. (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 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 9. (1.99998) CR ( 9)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 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 10. (2.00000) LP ( 1)Fe 1 s( 74.99%)p 0.00( 0.00%)d 0.33( 25.01%) -0.0000 -0.0000 -0.0000 0.8659 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4328 0.0161 -0.0007 0.0000 0.2499 0.0093 -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 11. (2.00000) LP ( 2)Fe 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0013 0.0007 -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 12. (2.00000) LP ( 3)Fe 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0118 -0.0010 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 13. (2.00000) LP ( 4)Fe 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0013 0.0007 -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 14. (0.00002) LP*( 5)Fe 1 s( 0.00%)p 1.00( 6.47%)d 0.00( 0.00%) f14.46( 93.53%) 15. (0.00003) LP*( 6)Fe 1 s( 0.00%)p 1.00( 18.22%)d 0.00( 0.00%) f 4.49( 81.78%) 16. (0.00000) LP*( 7)Fe 1 s(100.00%) 17. (0.00000) LP*( 8)Fe 1 s(100.00%) 18. (0.00000) LP*( 9)Fe 1 s(100.00%) 19. (0.00000) RY*( 1)Fe 1 s(100.00%) 20. (0.00000) RY*( 2)Fe 1 s( 0.00%)p 1.00(100.00%) 21. (0.00000) RY*( 3)Fe 1 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*( 4)Fe 1 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*( 5)Fe 1 s( 0.00%)p 1.00(100.00%) 24. (0.00000) RY*( 6)Fe 1 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*( 7)Fe 1 s( 0.00%)p 1.00( 81.78%)d 0.00( 0.00%) f 0.22( 18.22%) 26. (0.00000) RY*( 8)Fe 1 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 9)Fe 1 s( 0.00%)p 1.00(100.00%) 28. (0.00000) RY*(10)Fe 1 s( 0.00%)p 1.00(100.00%) 29. (0.00000) RY*(11)Fe 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 30. (0.00000) RY*(12)Fe 1 s( 0.00%)p 1.00( 92.37%)d 0.00( 0.00%) f 0.08( 7.63%) 31. (0.00000) RY*(13)Fe 1 s( 0.00%)p 1.00(100.00%) 32. (0.00000) RY*(14)Fe 1 s( 0.00%)p 1.00(100.00%) 33. (0.00000) RY*(15)Fe 1 s( 0.00%)p 1.00(100.00%) 34. (0.00000) RY*(16)Fe 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 35. (0.00000) RY*(17)Fe 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 36. (0.00000) RY*(18)Fe 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00000) RY*(19)Fe 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 38. (0.00000) RY*(20)Fe 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 39. (0.00000) RY*(21)Fe 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 40. (0.00000) RY*(22)Fe 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 41. (0.00000) RY*(23)Fe 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 42. (0.00000) RY*(24)Fe 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 43. (0.00000) RY*(25)Fe 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 44. (0.00000) RY*(26)Fe 1 s( 19.99%)p 0.00( 0.00%)d 4.00( 80.01%) 45. (0.00000) RY*(27)Fe 1 s( 0.02%)p 0.00( 0.00%)d99.99( 99.98%) 46. (0.00000) RY*(28)Fe 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY*(29)Fe 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY*(30)Fe 1 s( 5.00%)p 0.00( 0.00%)d19.01( 95.00%) 49. (0.00000) RY*(31)Fe 1 s( 0.01%)p 0.00( 0.00%)d 1.00( 99.99%) 50. (0.00000) RY*(32)Fe 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00000) RY*(33)Fe 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 52. (0.00000) RY*(34)Fe 1 s(100.00%) 53. (0.00000) RY*(35)Fe 1 s( 0.00%)p 1.00( 0.39%)d 0.00( 0.00%) f99.99( 99.61%) 54. (0.00001) RY*(36)Fe 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 55. (0.00000) RY*(37)Fe 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 56. (0.00000) RY*(38)Fe 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 57. (0.00000) RY*(39)Fe 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 58. (0.00000) RY*(40)Fe 1 s( 0.00%)p 1.00( 0.41%)d 0.00( 0.00%) f99.99( 99.59%) 59. (0.00000) RY*(41)Fe 1 s( 0.00%)p 1.00( 0.36%)d 0.00( 0.00%) f99.99( 99.64%) 60. (0.00000) RY*(42)Fe 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 61. (0.00000) RY*(43)Fe 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 62. (0.00001) RY*(44)Fe 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 63. (0.00000) RY*(45)Fe 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 64. (0.00000) RY*(46)Fe 1 s(100.00%) 65. (0.00000) RY*(47)Fe 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 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 ======================================================================================== None exceeding thresholds 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 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Fe) 1. CR ( 1)Fe 1 2.00000 -256.06626 2. CR ( 2)Fe 1 2.00000 -28.96583 3. CR ( 3)Fe 1 2.00000 -4.48485 4. CR ( 4)Fe 1 2.00000 -25.81528 5. CR ( 5)Fe 1 1.99998 -2.29073 6. CR ( 6)Fe 1 2.00000 -25.79797 7. CR ( 7)Fe 1 1.99997 -2.27665 8. CR ( 8)Fe 1 2.00000 -25.81528 9. CR ( 9)Fe 1 1.99998 -2.29073 10. LP ( 1)Fe 1 2.00000 -0.19365 11. LP ( 2)Fe 1 2.00000 -0.27032 12. LP ( 3)Fe 1 2.00000 -0.28125 13. LP ( 4)Fe 1 2.00000 -0.27032 14. LP*( 5)Fe 1 0.00002 2.50783 15. LP*( 6)Fe 1 0.00003 3.63270 16. LP*( 7)Fe 1 0.00000 237.19152 17. LP*( 8)Fe 1 0.00000 16.21455 18. LP*( 9)Fe 1 0.00000 1.36918 19. RY*( 1)Fe 1 0.00000 56.63012 20. RY*( 2)Fe 1 0.00000 1.92529 21. RY*( 3)Fe 1 0.00000 0.29945 22. RY*( 4)Fe 1 0.00000 0.65121 23. RY*( 5)Fe 1 0.00000 17.03664 24. RY*( 6)Fe 1 0.00000 23.62299 25. RY*( 7)Fe 1 0.00000 2.30623 26. RY*( 8)Fe 1 0.00000 0.29677 27. RY*( 9)Fe 1 0.00000 0.64876 28. RY*( 10)Fe 1 0.00000 17.04471 29. RY*( 11)Fe 1 0.00000 23.64460 30. RY*( 12)Fe 1 0.00000 2.00407 31. RY*( 13)Fe 1 0.00000 0.29945 32. RY*( 14)Fe 1 0.00000 0.65121 33. RY*( 15)Fe 1 0.00000 17.03664 34. RY*( 16)Fe 1 0.00000 23.62310 35. RY*( 17)Fe 1 0.00000 0.49023 36. RY*( 18)Fe 1 0.00000 1.13936 37. RY*( 19)Fe 1 0.00000 5.64059 38. RY*( 20)Fe 1 0.00000 0.48883 39. RY*( 21)Fe 1 0.00000 1.14182 40. RY*( 22)Fe 1 0.00000 5.63239 41. RY*( 23)Fe 1 0.00000 0.49023 42. RY*( 24)Fe 1 0.00000 1.13936 43. RY*( 25)Fe 1 0.00000 5.64059 44. RY*( 26)Fe 1 0.00000 -0.13062 45. RY*( 27)Fe 1 0.00000 0.51135 46. RY*( 28)Fe 1 0.00000 1.15026 47. RY*( 29)Fe 1 0.00000 5.65354 48. RY*( 30)Fe 1 0.00000 -0.12396 49. RY*( 31)Fe 1 0.00000 0.51190 50. RY*( 32)Fe 1 0.00000 1.15234 51. RY*( 33)Fe 1 0.00000 5.64988 52. RY*( 34)Fe 1 0.00000 634.94246 53. RY*( 35)Fe 1 0.00000 5.14833 54. RY*( 36)Fe 1 0.00001 2.98331 55. RY*( 37)Fe 1 0.00000 4.36549 56. RY*( 38)Fe 1 0.00000 2.99301 57. RY*( 39)Fe 1 0.00000 4.31549 58. RY*( 40)Fe 1 0.00000 2.93186 59. RY*( 41)Fe 1 0.00000 4.03332 60. RY*( 42)Fe 1 0.00000 2.97576 61. RY*( 43)Fe 1 0.00000 4.36363 62. RY*( 44)Fe 1 0.00001 2.98530 63. RY*( 45)Fe 1 0.00000 4.36614 64. RY*( 46)Fe 1 0.00000 5.69002 65. RY*( 47)Fe 1 0.00000 3.37791 ------------------------------- Total Lewis 25.99993 ( 99.9997%) Valence non-Lewis 0.00004 ( 0.0002%) Rydberg non-Lewis 0.00002 ( 0.0001%) ------------------------------- Total unit 1 26.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-311+G(2d,p)\Fe1\BESSELMAN\24-Mar-2023 \0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connecti vity\\Fe (triplet)\\0,1\Fe\\Version=ES64L-G16RevC.01\HF=-1263.5220437\ RMSD=5.465e-10\Dipole=0.,0.,0.\Quadrupole=-0.835958,1.671916,-0.835958 ,0.,0.,0.\PG=OH [O(Fe1)]\\@ The archive entry for this job was punched. THERE ARE TWO THINGS THAT EVERYBODY THINKS THEY CAN DO BETTER THAN ANYONE ELSE - PUNCH THE FIRE, AND EDIT A DAILY PAPER. -- UNCLE ESEK, "CENTURY MAGAZINE", 1885 Job cpu time: 0 days 0 hours 0 minutes 2.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.8 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 24 20:12:24 2023.